Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5572. 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 24-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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 -1.01587 0.74486 1.43805 C -1.31972 1.33425 0.09455 C -1.26214 -1.33366 0.04192 C -1.00503 -0.77917 1.4147 H -0.02341 1.12853 1.79935 H -1.78979 1.10482 2.16881 H -0.01835 -1.15934 1.79393 H -1.79527 -1.1716 2.10984 C 0.23725 0.73843 -1.01038 H 0.03404 1.27812 -1.94491 C 0.23604 -0.74135 -0.99951 H 0.07678 -1.279 -1.94734 H -1.18639 -2.43287 -0.03934 H -1.23474 2.43069 0.01726 C -2.35253 -0.68201 -0.67586 H -3.06586 -1.29158 -1.2447 C -2.37809 0.67111 -0.65006 H -3.11262 1.27366 -1.19965 C 1.43889 1.15061 -0.23564 C 1.44932 -1.13318 -0.22006 O 1.92363 2.22546 0.08209 O 1.94456 -2.20156 0.10248 O 2.12516 0.0135 0.22798 Add virtual bond connecting atoms C9 and C2 Dist= 3.78D+00. Add virtual bond connecting atoms C11 and C3 Dist= 3.63D+00. The following ModRedundant input section has been read: B 2 9 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4982 estimate D2E/DX2 ! ! R2 R(1,4) 1.5242 estimate D2E/DX2 ! ! R3 R(1,5) 1.1237 estimate D2E/DX2 ! ! R4 R(1,6) 1.1236 estimate D2E/DX2 ! ! R5 R(2,9) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R6 R(2,14) 1.1024 estimate D2E/DX2 ! ! R7 R(2,17) 1.4541 estimate D2E/DX2 ! ! R8 R(3,4) 1.5027 estimate D2E/DX2 ! ! R9 R(3,11) 1.9183 calc D2E/DXDY, step= 0.0026 ! ! R10 R(3,13) 1.1048 estimate D2E/DX2 ! ! R11 R(3,15) 1.459 estimate D2E/DX2 ! ! R12 R(4,7) 1.1233 estimate D2E/DX2 ! ! R13 R(4,8) 1.1233 estimate D2E/DX2 ! ! R14 R(9,10) 1.0981 estimate D2E/DX2 ! ! R15 R(9,11) 1.4798 estimate D2E/DX2 ! ! R16 R(9,19) 1.488 estimate D2E/DX2 ! ! R17 R(11,12) 1.1013 estimate D2E/DX2 ! ! R18 R(11,20) 1.4944 estimate D2E/DX2 ! ! R19 R(15,16) 1.0973 estimate D2E/DX2 ! ! R20 R(15,17) 1.3536 estimate D2E/DX2 ! ! R21 R(17,18) 1.0976 estimate D2E/DX2 ! ! R22 R(19,21) 1.2212 estimate D2E/DX2 ! ! R23 R(19,23) 1.4067 estimate D2E/DX2 ! ! R24 R(20,22) 1.221 estimate D2E/DX2 ! ! R25 R(20,23) 1.4044 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.3981 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4579 estimate D2E/DX2 ! ! A3 A(2,1,6) 108.51 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8791 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.5833 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.8483 estimate D2E/DX2 ! ! A7 A(1,2,9) 102.7283 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.0076 estimate D2E/DX2 ! ! A9 A(1,2,17) 115.3023 estimate D2E/DX2 ! ! A10 A(9,2,14) 101.3937 estimate D2E/DX2 ! ! A11 A(9,2,17) 98.503 estimate D2E/DX2 ! ! A12 A(14,2,17) 118.28 estimate D2E/DX2 ! ! A13 A(4,3,11) 104.3825 estimate D2E/DX2 ! ! A14 A(4,3,13) 114.9982 estimate D2E/DX2 ! ! A15 A(4,3,15) 114.3611 estimate D2E/DX2 ! ! A16 A(11,3,13) 102.3405 estimate D2E/DX2 ! ! A17 A(11,3,15) 100.2927 estimate D2E/DX2 ! ! A18 A(13,3,15) 117.3496 estimate D2E/DX2 ! ! A19 A(1,4,3) 112.4406 estimate D2E/DX2 ! ! A20 A(1,4,7) 109.8435 estimate D2E/DX2 ! ! A21 A(1,4,8) 109.562 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5006 estimate D2E/DX2 ! ! A23 A(3,4,8) 108.4254 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.905 estimate D2E/DX2 ! ! A25 A(2,9,10) 100.3512 estimate D2E/DX2 ! ! A26 A(2,9,11) 107.0506 estimate D2E/DX2 ! ! A27 A(2,9,19) 104.9814 estimate D2E/DX2 ! ! A28 A(10,9,11) 119.8377 estimate D2E/DX2 ! ! A29 A(10,9,19) 117.1549 estimate D2E/DX2 ! ! A30 A(11,9,19) 105.8926 estimate D2E/DX2 ! ! A31 A(3,11,9) 108.2627 estimate D2E/DX2 ! ! A32 A(3,11,12) 101.7454 estimate D2E/DX2 ! ! A33 A(3,11,20) 105.6618 estimate D2E/DX2 ! ! A34 A(9,11,12) 118.8154 estimate D2E/DX2 ! ! A35 A(9,11,20) 105.3887 estimate D2E/DX2 ! ! A36 A(12,11,20) 115.997 estimate D2E/DX2 ! ! A37 A(3,15,16) 119.5217 estimate D2E/DX2 ! ! A38 A(3,15,17) 116.821 estimate D2E/DX2 ! ! A39 A(16,15,17) 123.5691 estimate D2E/DX2 ! ! A40 A(2,17,15) 116.8663 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.5484 estimate D2E/DX2 ! ! A42 A(15,17,18) 123.4963 estimate D2E/DX2 ! ! A43 A(9,19,21) 134.4153 estimate D2E/DX2 ! ! A44 A(9,19,23) 109.9776 estimate D2E/DX2 ! ! A45 A(21,19,23) 115.5999 estimate D2E/DX2 ! ! A46 A(11,20,22) 134.1511 estimate D2E/DX2 ! ! A47 A(11,20,23) 110.0614 estimate D2E/DX2 ! ! A48 A(22,20,23) 115.7839 estimate D2E/DX2 ! ! A49 A(19,23,20) 108.6677 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -63.9657 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -173.5718 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 41.9638 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 58.4232 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -51.1829 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 164.3527 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 174.6831 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 65.077 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -79.3874 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 1.6597 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 123.8686 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -118.9819 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.4908 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 1.7182 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.8676 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 122.3952 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -115.3958 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 1.7536 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -174.061 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 60.1326 estimate D2E/DX2 ! ! D21 D(1,2,9,19) -52.1129 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -53.7898 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -179.5962 estimate D2E/DX2 ! ! D24 D(14,2,9,19) 68.1583 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 67.4623 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -58.3441 estimate D2E/DX2 ! ! D27 D(17,2,9,19) -170.5896 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -44.7117 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 138.5992 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 63.7756 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -112.9135 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 171.6692 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -5.0199 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 64.2001 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -58.2027 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -174.5063 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 175.4851 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 53.0823 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -63.2214 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -44.3781 estimate D2E/DX2 ! ! D41 D(15,3,4,7) -166.7809 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 76.9155 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -61.4052 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 172.6489 estimate D2E/DX2 ! ! D45 D(4,3,11,20) 51.0981 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 178.4172 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 52.4713 estimate D2E/DX2 ! ! D48 D(13,3,11,20) -69.0795 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 57.2387 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -68.7072 estimate D2E/DX2 ! ! D51 D(15,3,11,20) 169.742 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -137.7286 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 45.5642 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 111.2105 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -65.4967 estimate D2E/DX2 ! ! D56 D(13,3,15,16) 1.4261 estimate D2E/DX2 ! ! D57 D(13,3,15,17) -175.281 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.7597 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 115.9855 estimate D2E/DX2 ! ! D60 D(2,9,11,20) -111.9259 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -112.3552 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 2.8706 estimate D2E/DX2 ! ! D63 D(10,9,11,20) 134.9591 estimate D2E/DX2 ! ! D64 D(19,9,11,3) 112.3803 estimate D2E/DX2 ! ! D65 D(19,9,11,12) -132.3939 estimate D2E/DX2 ! ! D66 D(19,9,11,20) -0.3054 estimate D2E/DX2 ! ! D67 D(2,9,19,21) -66.2535 estimate D2E/DX2 ! ! D68 D(2,9,19,23) 112.689 estimate D2E/DX2 ! ! D69 D(10,9,19,21) 44.0081 estimate D2E/DX2 ! ! D70 D(10,9,19,23) -137.0494 estimate D2E/DX2 ! ! D71 D(11,9,19,21) -179.3192 estimate D2E/DX2 ! ! D72 D(11,9,19,23) -0.3768 estimate D2E/DX2 ! ! D73 D(3,11,20,22) 65.6499 estimate D2E/DX2 ! ! D74 D(3,11,20,23) -113.6025 estimate D2E/DX2 ! ! D75 D(9,11,20,22) -179.848 estimate D2E/DX2 ! ! D76 D(9,11,20,23) 0.8997 estimate D2E/DX2 ! ! D77 D(12,11,20,22) -46.1853 estimate D2E/DX2 ! ! D78 D(12,11,20,23) 134.5623 estimate D2E/DX2 ! ! D79 D(3,15,17,2) -0.2415 estimate D2E/DX2 ! ! D80 D(3,15,17,18) 176.3044 estimate D2E/DX2 ! ! D81 D(16,15,17,2) -176.8025 estimate D2E/DX2 ! ! D82 D(16,15,17,18) -0.2566 estimate D2E/DX2 ! ! D83 D(9,19,23,20) 0.9534 estimate D2E/DX2 ! ! D84 D(21,19,23,20) -179.8841 estimate D2E/DX2 ! ! D85 D(11,20,23,19) -1.1569 estimate D2E/DX2 ! ! D86 D(22,20,23,19) 179.4389 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015866 0.744855 1.438053 2 6 0 -1.319715 1.334254 0.094549 3 6 0 -1.262139 -1.333658 0.041923 4 6 0 -1.005028 -0.779172 1.414697 5 1 0 -0.023414 1.128529 1.799349 6 1 0 -1.789793 1.104821 2.168807 7 1 0 -0.018350 -1.159340 1.793931 8 1 0 -1.795274 -1.171595 2.109836 9 6 0 0.237248 0.738428 -1.010375 10 1 0 0.034036 1.278123 -1.944908 11 6 0 0.236044 -0.741352 -0.999512 12 1 0 0.076781 -1.278999 -1.947344 13 1 0 -1.186392 -2.432874 -0.039341 14 1 0 -1.234735 2.430690 0.017257 15 6 0 -2.352528 -0.682006 -0.675859 16 1 0 -3.065855 -1.291578 -1.244701 17 6 0 -2.378092 0.671107 -0.650055 18 1 0 -3.112623 1.273660 -1.199650 19 6 0 1.438889 1.150608 -0.235636 20 6 0 1.449320 -1.133180 -0.220062 21 8 0 1.923629 2.225464 0.082090 22 8 0 1.944561 -2.201556 0.102480 23 8 0 2.125162 0.013499 0.227983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498238 0.000000 3 C 2.515958 2.669052 0.000000 4 C 1.524244 2.511650 1.502687 0.000000 5 H 1.123700 2.151526 3.268845 2.179644 0.000000 6 H 1.123628 2.139196 3.278450 2.175768 1.804759 7 H 2.178909 3.286253 2.155674 1.123334 2.287881 8 H 2.175213 3.250664 2.141673 1.123255 2.920010 9 C 2.750479 2.000000 2.765688 3.118867 2.848626 10 H 3.582052 2.448505 3.528309 4.074195 3.747685 11 C 3.117341 2.815226 1.918324 2.714792 3.376003 12 H 4.092771 3.598419 2.398516 3.566996 4.454654 13 H 3.508523 3.771864 1.104815 2.209491 4.173355 14 H 2.215537 1.102437 3.764529 3.508392 2.517692 15 C 2.879448 2.392809 1.459044 2.489101 3.850904 16 H 3.942928 3.426017 2.215979 3.403229 4.937571 17 C 2.494252 1.454084 2.396511 2.872597 3.428312 18 H 3.410792 2.212045 3.429854 3.935846 4.307931 19 C 2.998615 2.784357 3.680240 3.524256 2.505989 20 C 3.514755 3.722199 2.731453 2.970115 3.370800 21 O 3.559701 3.363583 4.776827 4.402353 2.818372 22 O 4.385114 4.812225 3.322625 3.527771 4.223950 23 O 3.444591 3.691798 3.650104 3.440161 2.885977 6 7 8 9 10 6 H 0.000000 7 H 2.899132 0.000000 8 H 2.277186 1.804828 0.000000 9 C 3.788184 3.395731 4.185099 0.000000 10 H 4.503225 4.463506 5.078232 1.098143 0.000000 11 C 4.189345 2.835975 3.738904 1.479820 2.238942 12 H 5.109735 3.744397 4.469545 2.230173 2.557480 13 H 4.213703 2.519345 2.565253 3.609268 4.346508 14 H 2.587506 4.186225 4.203516 2.467086 2.605433 15 C 3.406104 3.431632 2.882764 2.972621 3.338904 16 H 4.361548 4.305585 3.589107 3.884112 4.086928 17 C 2.912076 3.859014 3.369306 2.640902 2.804189 18 H 3.622829 4.945254 4.320576 3.397637 3.233712 19 C 4.025895 3.402726 4.621004 1.487970 2.216187 20 C 4.605127 2.492169 3.994658 2.365720 3.285195 21 O 4.404513 4.261289 5.429733 2.499727 2.928607 22 O 5.398818 2.792891 4.367684 3.577271 4.466550 23 O 4.503849 2.902135 4.507287 2.371344 3.270097 11 12 13 14 15 11 C 0.000000 12 H 1.101279 0.000000 13 H 2.409668 2.562715 0.000000 14 H 3.641272 4.397900 4.864134 0.000000 15 C 2.609402 2.806175 2.197855 3.379164 0.000000 16 H 3.356397 3.220253 2.507555 4.335991 1.097267 17 C 2.991800 3.392974 3.380506 2.201977 1.353600 18 H 3.913298 4.153000 4.335329 2.519136 2.162575 19 C 2.368513 3.269292 4.446569 2.975034 4.234042 20 C 1.494359 2.211025 2.944290 4.467845 3.855562 21 O 3.580475 4.450922 5.602418 3.165689 5.226221 22 O 2.503121 2.922583 3.142688 5.618976 4.623831 23 O 2.375986 3.255528 4.125845 4.144409 4.620646 16 17 18 19 20 16 H 0.000000 17 C 2.163043 0.000000 18 H 2.566060 1.097570 0.000000 19 C 5.222567 3.869239 4.654109 0.000000 20 C 4.632686 4.253167 5.250123 2.283865 0.000000 21 O 6.246992 4.632156 5.283240 1.221163 3.405401 22 O 5.267563 5.244409 6.272781 3.406909 1.220952 23 O 5.551458 4.634943 5.573198 1.406744 1.404414 21 22 23 21 O 0.000000 22 O 4.427116 0.000000 23 O 2.225913 2.225946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015866 0.744855 1.438053 2 6 0 -1.319715 1.334254 0.094549 3 6 0 -1.262139 -1.333658 0.041923 4 6 0 -1.005028 -0.779172 1.414697 5 1 0 -0.023414 1.128529 1.799349 6 1 0 -1.789793 1.104821 2.168807 7 1 0 -0.018350 -1.159340 1.793931 8 1 0 -1.795274 -1.171595 2.109836 9 6 0 0.237248 0.738428 -1.010375 10 1 0 0.034036 1.278123 -1.944908 11 6 0 0.236044 -0.741352 -0.999512 12 1 0 0.076781 -1.278999 -1.947344 13 1 0 -1.186392 -2.432874 -0.039341 14 1 0 -1.234735 2.430690 0.017257 15 6 0 -2.352528 -0.682006 -0.675859 16 1 0 -3.065855 -1.291578 -1.244701 17 6 0 -2.378092 0.671107 -0.650055 18 1 0 -3.112623 1.273660 -1.199650 19 6 0 1.438889 1.150608 -0.235636 20 6 0 1.449320 -1.133180 -0.220062 21 8 0 1.923629 2.225464 0.082090 22 8 0 1.944561 -2.201556 0.102480 23 8 0 2.125162 0.013499 0.227983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2476274 0.8676888 0.6627335 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 470.1815692341 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) = -0.775186412268E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9984 ********************************************************************** 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 -- -1.55371 -1.45775 -1.44310 -1.36577 -1.21699 Alpha occ. eigenvalues -- -1.19166 -1.17200 -0.97292 -0.88167 -0.87600 Alpha occ. eigenvalues -- -0.83508 -0.79848 -0.67649 -0.66125 -0.65920 Alpha occ. eigenvalues -- -0.65531 -0.62962 -0.58933 -0.58316 -0.55949 Alpha occ. eigenvalues -- -0.55702 -0.54180 -0.53908 -0.52540 -0.52093 Alpha occ. eigenvalues -- -0.48579 -0.47454 -0.45373 -0.45096 -0.44561 Alpha occ. eigenvalues -- -0.42989 -0.42400 -0.37983 -0.37117 Alpha virt. eigenvalues -- -0.01841 0.00513 0.02581 0.05802 0.06790 Alpha virt. eigenvalues -- 0.07184 0.09843 0.10931 0.11607 0.11815 Alpha virt. eigenvalues -- 0.11985 0.12525 0.12620 0.12848 0.14117 Alpha virt. eigenvalues -- 0.14574 0.14696 0.15175 0.15403 0.15524 Alpha virt. eigenvalues -- 0.15868 0.16157 0.16772 0.17808 0.18955 Alpha virt. eigenvalues -- 0.19601 0.22759 0.23176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027723 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.039480 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160633 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898827 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.893509 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900316 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.215231 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845325 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.187350 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848650 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870906 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867927 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151758 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857151 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.158115 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856904 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.684697 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.687599 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.266732 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265643 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261591 Mulliken charges: 1 1 C -0.161159 2 C -0.027723 3 C -0.039480 4 C -0.160633 5 H 0.107227 6 H 0.101173 7 H 0.106491 8 H 0.099684 9 C -0.215231 10 H 0.154675 11 C -0.187350 12 H 0.151350 13 H 0.129094 14 H 0.132073 15 C -0.151758 16 H 0.142849 17 C -0.158115 18 H 0.143096 19 C 0.315303 20 C 0.312401 21 O -0.266732 22 O -0.265643 23 O -0.261591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047241 2 C 0.104350 3 C 0.089614 4 C 0.045542 9 C -0.060556 11 C -0.036000 15 C -0.008909 17 C -0.015019 19 C 0.315303 20 C 0.312401 21 O -0.266732 22 O -0.265643 23 O -0.261591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6634 Y= -0.0208 Z= -1.6389 Tot= 5.8958 N-N= 4.701815692341D+02 E-N=-8.426236843558D+02 KE=-4.713704338648D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012202 -0.000000948 -0.000026264 2 6 0.041124313 -0.015768092 -0.029162032 3 6 0.043084617 0.017042092 -0.029955810 4 6 0.000009803 0.000000137 -0.000015329 5 1 -0.000004541 0.000003471 -0.000001585 6 1 -0.000003610 0.000013136 0.000012937 7 1 -0.000009804 -0.000006457 0.000001926 8 1 -0.000002412 -0.000009480 0.000007896 9 6 -0.041130913 0.015785590 0.029189632 10 1 0.000002145 -0.000001135 -0.000006242 11 6 -0.043110873 -0.017047858 0.029981614 12 1 -0.000009730 -0.000010596 -0.000000331 13 1 0.000004338 -0.000002581 0.000000202 14 1 0.000012032 0.000004068 -0.000003351 15 6 0.000009553 -0.000017202 -0.000007302 16 1 -0.000000769 0.000002381 0.000002609 17 6 0.000011476 0.000010054 -0.000013157 18 1 -0.000002273 -0.000000652 -0.000001165 19 6 -0.000013218 0.000013381 -0.000001936 20 6 -0.000000248 -0.000004290 -0.000008042 21 8 0.000007584 0.000010377 0.000003263 22 8 0.000006213 -0.000012148 0.000005921 23 8 0.000004115 -0.000003247 -0.000003453 ------------------------------------------------------------------- Cartesian Forces: Max 0.043110873 RMS 0.013008015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053576651 RMS 0.005966609 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059853 RMS(Int)= 0.00015120 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015149 0.744692 1.437617 2 6 0 -1.318811 1.333930 0.093978 3 6 0 -1.262249 -1.333780 0.041977 4 6 0 -1.004776 -0.779290 1.414610 5 1 0 -0.022575 1.128202 1.798752 6 1 0 -1.788932 1.104984 2.168363 7 1 0 -0.018135 -1.159573 1.793824 8 1 0 -1.795021 -1.171504 2.109868 9 6 0 0.236272 0.738595 -1.009772 10 1 0 0.032887 1.278376 -1.944217 11 6 0 0.235587 -0.741291 -0.999261 12 1 0 0.076453 -1.278804 -1.947190 13 1 0 -1.186721 -2.433021 -0.039151 14 1 0 -1.233530 2.430328 0.016482 15 6 0 -2.352407 -0.682105 -0.675970 16 1 0 -3.065867 -1.291579 -1.244751 17 6 0 -2.377498 0.670961 -0.650394 18 1 0 -3.111864 1.273666 -1.200044 19 6 0 1.437904 1.150810 -0.235003 20 6 0 1.448931 -1.133002 -0.219896 21 8 0 1.922483 2.225698 0.082863 22 8 0 1.944420 -2.201322 0.102452 23 8 0 2.124463 0.013760 0.228375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498259 0.000000 3 C 2.515734 2.668816 0.000000 4 C 1.524191 2.511650 1.502622 0.000000 5 H 1.123700 2.151466 3.268701 2.179636 0.000000 6 H 1.123628 2.139277 3.278183 2.175669 1.804762 7 H 2.178795 3.286152 2.155722 1.123334 2.287785 8 H 2.175300 3.250814 2.141577 1.123255 2.920104 9 C 2.748782 1.997741 2.765227 3.117980 2.847209 10 H 3.580503 2.446305 3.527847 4.073383 3.746391 11 C 3.116225 2.813869 1.918002 2.714169 3.374985 12 H 4.091827 3.597152 2.398319 3.566549 4.453714 13 H 3.508296 3.771616 1.104815 2.209378 4.173181 14 H 2.215555 1.102437 3.764304 3.508381 2.517624 15 C 2.879455 2.392809 1.458963 2.489192 3.850919 16 H 3.942961 3.426032 2.215962 3.403342 4.937598 17 C 2.494238 1.454110 2.396277 2.872601 3.428272 18 H 3.410760 2.212049 3.429645 3.935843 4.307858 19 C 2.996675 2.782308 3.679774 3.523237 2.503931 20 C 3.513513 3.720842 2.731188 2.969410 3.369468 21 O 3.557867 3.361749 4.776408 4.401403 2.816385 22 O 4.384143 4.811107 3.322501 3.527278 4.222823 23 O 3.442919 3.690128 3.649716 3.439218 2.884066 6 7 8 9 10 6 H 0.000000 7 H 2.899003 0.000000 8 H 2.277248 1.804813 0.000000 9 C 3.786322 3.395278 4.184111 0.000000 10 H 4.501377 4.463088 5.077279 1.098143 0.000000 11 C 4.188227 2.835605 3.738333 1.479923 2.238992 12 H 5.108805 3.744109 4.469189 2.230290 2.557553 13 H 4.213462 2.519338 2.565100 3.609178 4.346400 14 H 2.587585 4.186110 4.203657 2.464848 2.602911 15 C 3.406086 3.431718 2.882895 2.971712 3.337898 16 H 4.361585 4.305698 3.589281 3.883419 4.086098 17 C 2.912075 3.858971 3.369422 2.639228 2.802300 18 H 3.622812 4.945205 4.320700 3.395956 3.231605 19 C 4.023771 3.402067 4.619888 1.487988 2.216249 20 C 4.603924 2.491597 3.994059 2.365866 3.285302 21 O 4.402262 4.260686 5.428588 2.499726 2.928659 22 O 5.397922 2.792418 4.367340 3.577418 4.466667 23 O 4.502109 2.901391 4.506354 2.371425 3.270184 11 12 13 14 15 11 C 0.000000 12 H 1.101279 0.000000 13 H 2.409714 2.562897 0.000000 14 H 3.639945 4.396558 4.863893 0.000000 15 C 2.608780 2.805604 2.197742 3.379144 0.000000 16 H 3.355991 3.219901 2.507499 4.335984 1.097267 17 C 2.990715 3.391923 3.380277 2.201990 1.353540 18 H 3.912261 4.151950 4.335133 2.519115 2.162514 19 C 2.368482 3.269275 4.446444 2.972704 4.233260 20 C 1.494340 2.210995 2.944381 4.466407 3.855059 21 O 3.580451 4.450896 5.602295 3.163336 5.225498 22 O 2.503112 2.922562 3.142894 5.617734 4.623492 23 O 2.375930 3.255480 4.125803 4.142562 4.620004 16 17 18 19 20 16 H 0.000000 17 C 2.163024 0.000000 18 H 2.566046 1.097570 0.000000 19 C 5.221955 3.867829 4.652611 0.000000 20 C 4.632372 4.252196 5.249151 2.283889 0.000000 21 O 6.246393 4.630844 5.281748 1.221163 3.405405 22 O 5.267405 5.243640 6.272004 3.406938 1.220952 23 O 5.550994 4.633768 5.571971 1.406757 1.404405 21 22 23 21 O 0.000000 22 O 4.427118 0.000000 23 O 2.225902 2.225952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014339 0.744914 1.437845 2 6 0 -1.318367 1.334142 0.094284 3 6 0 -1.262314 -1.333581 0.042395 4 6 0 -1.004254 -0.779071 1.414909 5 1 0 -0.021568 1.128260 1.798611 6 1 0 -1.787798 1.105385 2.168846 7 1 0 -0.017549 -1.159516 1.793794 8 1 0 -1.794326 -1.171105 2.110465 9 6 0 0.236217 0.738467 -1.009985 10 1 0 0.032601 1.278240 -1.944385 11 6 0 0.235263 -0.741418 -0.999400 12 1 0 0.075697 -1.278949 -1.947247 13 1 0 -1.187017 -2.432840 -0.038706 14 1 0 -1.232912 2.430520 0.016704 15 6 0 -2.352605 -0.681741 -0.675200 16 1 0 -3.066378 -1.291112 -1.243699 17 6 0 -2.377439 0.671330 -0.649682 18 1 0 -3.111887 1.274143 -1.199102 19 6 0 1.438198 1.150500 -0.235660 20 6 0 1.448811 -1.133314 -0.220445 21 8 0 1.923086 2.225314 0.081981 22 8 0 1.944217 -2.201709 0.101781 23 8 0 2.124712 0.013346 0.227531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477661 0.8681618 0.6629806 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 470.2277323220 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000142 0.000053 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) = -0.777775925338E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9984 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 -0.000051937 0.000049046 0.000071686 2 6 0.041329542 -0.015803666 -0.029239415 3 6 0.043239853 0.016952435 -0.029989009 4 6 -0.000017090 -0.000005334 0.000029510 5 1 -0.000007521 0.000001223 0.000017192 6 1 -0.000000928 0.000017975 0.000012729 7 1 -0.000011034 -0.000020754 -0.000000677 8 1 -0.000002753 0.000004442 0.000018643 9 6 -0.041217324 0.015837063 0.029265096 10 1 0.000069286 -0.000012629 -0.000074868 11 6 -0.043156353 -0.017148121 0.029998068 12 1 0.000005023 0.000001009 -0.000013187 13 1 0.000011686 -0.000012425 -0.000006388 14 1 -0.000046338 0.000043095 0.000039590 15 6 -0.000096667 0.000019833 -0.000037753 16 1 -0.000005471 0.000001360 0.000011685 17 6 -0.000150780 0.000027708 -0.000063101 18 1 -0.000008876 0.000002842 0.000004850 19 6 0.000097432 0.000016123 -0.000014301 20 6 0.000010576 0.000003561 -0.000030295 21 8 0.000001489 0.000005255 0.000001993 22 8 0.000006223 -0.000006289 0.000004904 23 8 0.000001962 0.000026246 -0.000006954 ------------------------------------------------------------------- Cartesian Forces: Max 0.043239853 RMS 0.013039439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053571266 RMS 0.005962600 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059595 RMS(Int)= 0.00015085 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015619 0.744975 1.437965 2 6 0 -1.319822 1.334373 0.094607 3 6 0 -1.261233 -1.333311 0.041361 4 6 0 -1.004315 -0.778994 1.414268 5 1 0 -0.023210 1.128770 1.799248 6 1 0 -1.789546 1.104728 2.168824 7 1 0 -0.017517 -1.158998 1.793354 8 1 0 -1.794418 -1.171739 2.109388 9 6 0 0.236788 0.738350 -1.010127 10 1 0 0.033705 1.277924 -1.944758 11 6 0 0.235069 -0.741534 -0.998918 12 1 0 0.075633 -1.279273 -1.946668 13 1 0 -1.185184 -2.432491 -0.040102 14 1 0 -1.235064 2.430836 0.017457 15 6 0 -2.351931 -0.681844 -0.676186 16 1 0 -3.065092 -1.291557 -1.245085 17 6 0 -2.377970 0.671206 -0.650154 18 1 0 -3.112638 1.273649 -1.199686 19 6 0 1.438502 1.150415 -0.235478 20 6 0 1.448342 -1.133396 -0.219444 21 8 0 1.923489 2.225217 0.082055 22 8 0 1.943427 -2.201804 0.103231 23 8 0 2.124469 0.013224 0.228361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498179 0.000000 3 C 2.515969 2.668858 0.000000 4 C 1.524195 2.511448 1.502714 0.000000 5 H 1.123700 2.151576 3.268748 2.179527 0.000000 6 H 1.123628 2.139102 3.278605 2.175856 1.804746 7 H 2.178904 3.286128 2.155619 1.123334 2.287782 8 H 2.175116 3.250413 2.141758 1.123255 2.919881 9 C 2.749859 1.999678 2.764321 3.117749 2.848266 10 H 3.581610 2.448312 3.527049 4.073261 3.747409 11 C 3.116461 2.814759 1.916063 2.713105 3.375571 12 H 4.091962 3.597949 2.396328 3.565453 4.454249 13 H 3.508522 3.771676 1.104815 2.209516 4.173245 14 H 2.215429 1.102437 3.764314 3.508181 2.517687 15 C 2.879440 2.392593 1.459077 2.489078 3.850850 16 H 3.942912 3.425821 2.215986 3.403187 4.937509 17 C 2.494330 1.454007 2.396535 2.872603 3.428386 18 H 3.410892 2.212029 3.429889 3.935877 4.308035 19 C 2.997916 2.784087 3.678872 3.523015 2.505430 20 C 3.513743 3.721725 2.729429 2.968189 3.370160 21 O 3.559209 3.363454 4.775691 4.401376 2.817904 22 O 4.384173 4.811799 3.320836 3.525959 4.223370 23 O 3.443655 3.691404 3.648438 3.438499 2.885248 6 7 8 9 10 6 H 0.000000 7 H 2.899228 0.000000 8 H 2.277248 1.804832 0.000000 9 C 3.787611 3.394717 4.183971 0.000000 10 H 4.502866 4.462588 5.077300 1.098143 0.000000 11 C 4.188357 2.834582 3.737038 1.479927 2.239056 12 H 5.108780 3.743114 4.467689 2.230220 2.557541 13 H 4.213850 2.519284 2.565340 3.607934 4.345179 14 H 2.587353 4.186065 4.203284 2.467141 2.605623 15 C 3.406201 3.431588 2.882749 2.971520 3.337847 16 H 4.361649 4.305508 3.589075 3.883058 4.085868 17 C 2.912186 3.859030 3.369280 2.640274 2.803619 18 H 3.622978 4.945284 4.320602 3.397224 3.233361 19 C 4.025301 3.401402 4.619801 1.487950 2.216157 20 C 4.604014 2.490131 3.992546 2.365687 3.285174 21 O 4.404171 4.260159 5.428832 2.499719 2.928587 22 O 5.397677 2.790924 4.365453 3.577246 4.466520 23 O 4.502921 2.900243 4.505560 2.371287 3.270048 11 12 13 14 15 11 C 0.000000 12 H 1.101279 0.000000 13 H 2.407443 2.560189 0.000000 14 H 3.641186 4.397797 4.863924 0.000000 15 C 2.607736 2.804302 2.197878 3.378951 0.000000 16 H 3.354726 3.218155 2.507542 4.335808 1.097267 17 C 2.990893 3.391973 3.380508 2.201871 1.353551 18 H 3.912596 4.152163 4.335342 2.519087 2.162564 19 C 2.368663 3.269399 4.445123 2.975131 4.233058 20 C 1.494378 2.211089 2.941985 4.467722 3.854165 21 O 3.580625 4.451038 5.601162 3.165897 5.225433 22 O 2.503120 2.922637 3.140377 5.618853 4.622539 23 O 2.376070 3.255616 4.124003 4.144369 4.619468 16 17 18 19 20 16 H 0.000000 17 C 2.162988 0.000000 18 H 2.566049 1.097570 0.000000 19 C 5.221580 3.868727 4.653789 0.000000 20 C 4.631203 4.252383 5.249502 2.283889 0.000000 21 O 6.246194 4.631806 5.283078 1.221163 3.405429 22 O 5.266096 5.243686 6.272173 3.406912 1.220952 23 O 5.550230 4.634295 5.572727 1.406735 1.404427 21 22 23 21 O 0.000000 22 O 4.427116 0.000000 23 O 2.225918 2.225934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015127 0.744743 1.438246 2 6 0 -1.319909 1.334128 0.095014 3 6 0 -1.260772 -1.333541 0.041646 4 6 0 -1.003507 -0.779222 1.414488 5 1 0 -0.022676 1.128735 1.799209 6 1 0 -1.788882 1.104305 2.169382 7 1 0 -0.016500 -1.159031 1.793225 8 1 0 -1.793292 -1.172161 2.109860 9 6 0 0.236453 0.738477 -1.010270 10 1 0 0.032940 1.278043 -1.944811 11 6 0 0.235051 -0.741407 -0.999116 12 1 0 0.075408 -1.279144 -1.946833 13 1 0 -1.184519 -2.432702 -0.039884 14 1 0 -1.235409 2.430612 0.017877 15 6 0 -2.351852 -0.682278 -0.675507 16 1 0 -3.065076 -1.292121 -1.244187 17 6 0 -2.378168 0.670765 -0.649414 18 1 0 -3.113150 1.273074 -1.198675 19 6 0 1.438342 1.150768 -0.236011 20 6 0 1.448671 -1.133042 -0.220069 21 8 0 1.923209 2.225660 0.081399 22 8 0 1.944092 -2.201357 0.102399 23 8 0 2.124707 0.013704 0.227552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477673 0.8681549 0.6629807 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 470.2278927222 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000006 -0.000120 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.777863561366E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9983 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 -0.000011320 0.000002841 0.000015588 2 6 0.041271806 -0.015678781 -0.029187279 3 6 0.043300673 0.017104888 -0.030048698 4 6 -0.000056424 -0.000051263 0.000081322 5 1 -0.000005889 0.000017952 -0.000004364 6 1 -0.000003366 -0.000001156 0.000023187 7 1 -0.000013765 -0.000004533 0.000022308 8 1 0.000000279 -0.000014569 0.000007193 9 6 -0.041173444 0.015886642 0.029204227 10 1 0.000016071 -0.000012214 -0.000018848 11 6 -0.043213572 -0.017108568 0.030074732 12 1 0.000065117 0.000002753 -0.000076583 13 1 -0.000062770 -0.000051556 0.000048244 14 1 0.000018153 0.000013501 -0.000009352 15 6 -0.000155756 -0.000030587 -0.000053972 16 1 -0.000006595 -0.000001288 0.000008077 17 6 -0.000087531 -0.000039630 -0.000044744 18 1 -0.000007424 -0.000000712 0.000007785 19 6 -0.000002458 0.000002710 -0.000024328 20 6 0.000116800 -0.000002024 -0.000027099 21 8 0.000007554 0.000005842 0.000002907 22 8 0.000001837 -0.000010054 0.000005326 23 8 0.000002025 -0.000030196 -0.000005628 ------------------------------------------------------------------- Cartesian Forces: Max 0.043300673 RMS 0.013042158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053509826 RMS 0.005962611 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02840 -0.00030 0.00664 0.00881 0.00965 Eigenvalues --- 0.01036 0.01282 0.01718 0.02042 0.02220 Eigenvalues --- 0.02272 0.03305 0.03506 0.03737 0.03997 Eigenvalues --- 0.04263 0.05046 0.05145 0.05234 0.05522 Eigenvalues --- 0.05932 0.06250 0.06576 0.07500 0.08102 Eigenvalues --- 0.08389 0.08421 0.08528 0.08891 0.09790 Eigenvalues --- 0.10905 0.12252 0.12523 0.15340 0.15976 Eigenvalues --- 0.15980 0.19664 0.22335 0.24996 0.24999 Eigenvalues --- 0.26817 0.28884 0.29326 0.31192 0.31199 Eigenvalues --- 0.31228 0.31236 0.31424 0.32038 0.33170 Eigenvalues --- 0.33264 0.33356 0.33432 0.33576 0.33909 Eigenvalues --- 0.33952 0.33986 0.37425 0.41522 0.43537 Eigenvalues --- 0.49418 0.94870 0.94963 Eigenvectors required to have negative eigenvalues: R9 R5 D53 D63 D65 1 -0.58770 -0.58183 0.11933 -0.11642 0.11640 D40 D52 D28 D29 D3 1 -0.11625 0.11026 -0.11014 -0.10749 0.10620 RFO step: Lambda0=5.056111281D-02 Lambda=-1.70080695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03521076 RMS(Int)= 0.00456691 Iteration 2 RMS(Cart)= 0.00731056 RMS(Int)= 0.00064190 Iteration 3 RMS(Cart)= 0.00001325 RMS(Int)= 0.00064183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83126 -0.00085 0.00000 -0.01857 -0.01793 2.81333 R2 2.88040 -0.00209 0.00000 -0.00547 -0.00512 2.87528 R3 2.12349 0.00000 0.00000 -0.00057 -0.00057 2.12291 R4 2.12335 0.00002 0.00000 0.00010 0.00010 2.12345 R5 3.77945 -0.05183 0.00000 0.25869 0.25821 4.03766 R6 2.08330 0.00001 0.00000 -0.00621 -0.00621 2.07710 R7 2.74782 -0.00109 0.00000 -0.02837 -0.02806 2.71976 R8 2.83967 -0.00077 0.00000 -0.00764 -0.00798 2.83168 R9 3.62511 -0.05358 0.00000 -0.02568 -0.02548 3.59963 R10 2.08780 0.00000 0.00000 -0.00218 -0.00218 2.08562 R11 2.75719 -0.00095 0.00000 -0.01858 -0.01876 2.73844 R12 2.12279 -0.00001 0.00000 -0.00063 -0.00063 2.12217 R13 2.12265 0.00001 0.00000 -0.00042 -0.00042 2.12222 R14 2.07519 0.00000 0.00000 -0.00788 -0.00788 2.06731 R15 2.79646 0.00430 0.00000 -0.01561 -0.01566 2.78080 R16 2.81186 -0.00005 0.00000 -0.01419 -0.01393 2.79793 R17 2.08111 0.00001 0.00000 -0.00066 -0.00066 2.08045 R18 2.82393 0.00001 0.00000 0.00039 0.00035 2.82428 R19 2.07353 0.00000 0.00000 0.00021 0.00021 2.07374 R20 2.55793 -0.00223 0.00000 -0.00093 -0.00080 2.55714 R21 2.07411 0.00000 0.00000 -0.00065 -0.00065 2.07346 R22 2.30766 0.00001 0.00000 0.00047 0.00047 2.30814 R23 2.65836 0.00007 0.00000 0.00312 0.00287 2.66124 R24 2.30727 0.00001 0.00000 0.00035 0.00035 2.30762 R25 2.65396 0.00009 0.00000 -0.00144 -0.00186 2.65210 A1 1.96172 -0.00113 0.00000 0.00703 0.00731 1.96903 A2 1.91040 0.00042 0.00000 -0.00461 -0.00477 1.90563 A3 1.89386 0.00027 0.00000 -0.00628 -0.00630 1.88756 A4 1.91775 -0.00053 0.00000 -0.00565 -0.00567 1.91208 A5 1.91259 0.00121 0.00000 0.00386 0.00374 1.91633 A6 1.86486 -0.00018 0.00000 0.00560 0.00564 1.87049 A7 1.79295 -0.00116 0.00000 -0.06022 -0.05942 1.73352 A8 2.02471 -0.00090 0.00000 0.02273 0.01918 2.04390 A9 2.01241 0.00199 0.00000 0.03778 0.03450 2.04691 A10 1.76965 0.00183 0.00000 -0.02838 -0.02774 1.74191 A11 1.71920 -0.00116 0.00000 -0.04544 -0.04441 1.67479 A12 2.06437 -0.00079 0.00000 0.02255 0.01931 2.08369 A13 1.82182 -0.00095 0.00000 -0.00791 -0.00763 1.81419 A14 2.00710 -0.00082 0.00000 0.00586 0.00588 2.01298 A15 1.99598 0.00184 0.00000 0.01864 0.01733 2.01331 A16 1.78618 0.00149 0.00000 -0.03400 -0.03445 1.75173 A17 1.75044 -0.00091 0.00000 -0.00075 0.00000 1.75044 A18 2.04814 -0.00078 0.00000 0.00540 0.00528 2.05342 A19 1.96246 -0.00118 0.00000 0.00905 0.00830 1.97076 A20 1.91713 -0.00040 0.00000 -0.00352 -0.00312 1.91401 A21 1.91222 0.00111 0.00000 -0.00018 -0.00012 1.91210 A22 1.91115 0.00034 0.00000 -0.00755 -0.00724 1.90390 A23 1.89238 0.00037 0.00000 -0.00229 -0.00215 1.89023 A24 1.86584 -0.00019 0.00000 0.00430 0.00418 1.87002 A25 1.75146 -0.00088 0.00000 -0.03622 -0.03483 1.71663 A26 1.86839 0.00253 0.00000 -0.02747 -0.02799 1.84040 A27 1.83227 -0.00109 0.00000 -0.03259 -0.03268 1.79959 A28 2.09156 -0.00041 0.00000 0.03803 0.03639 2.12795 A29 2.04474 0.00054 0.00000 0.02981 0.02755 2.07229 A30 1.84818 -0.00052 0.00000 0.00741 0.00653 1.85471 A31 1.88954 0.00282 0.00000 0.01856 0.01830 1.90784 A32 1.77579 -0.00106 0.00000 -0.02639 -0.02638 1.74941 A33 1.84415 -0.00104 0.00000 -0.02906 -0.02898 1.81517 A34 2.07372 -0.00044 0.00000 0.01687 0.01688 2.09060 A35 1.83938 -0.00068 0.00000 -0.00079 -0.00047 1.83891 A36 2.02453 0.00059 0.00000 0.01476 0.01389 2.03842 A37 2.08605 0.00055 0.00000 -0.00571 -0.00557 2.08048 A38 2.03891 -0.00108 0.00000 0.01028 0.00999 2.04890 A39 2.15669 0.00048 0.00000 -0.00513 -0.00502 2.15167 A40 2.03970 -0.00120 0.00000 0.00998 0.01014 2.04984 A41 2.08651 0.00062 0.00000 -0.00371 -0.00385 2.08266 A42 2.15542 0.00053 0.00000 -0.00696 -0.00705 2.14837 A43 2.34599 -0.00014 0.00000 0.00208 0.00185 2.34784 A44 1.91947 0.00027 0.00000 -0.00239 -0.00193 1.91754 A45 2.01760 -0.00013 0.00000 0.00029 0.00006 2.01766 A46 2.34138 -0.00018 0.00000 0.00044 0.00040 2.34177 A47 1.92093 0.00035 0.00000 -0.00254 -0.00259 1.91834 A48 2.02081 -0.00017 0.00000 0.00190 0.00185 2.02266 A49 1.89661 0.00057 0.00000 -0.00165 -0.00193 1.89468 D1 -1.11641 0.00219 0.00000 -0.00362 -0.00342 -1.11983 D2 -3.02940 0.00109 0.00000 0.05669 0.05717 -2.97223 D3 0.73241 0.00092 0.00000 -0.07616 -0.07700 0.65540 D4 1.01968 0.00105 0.00000 -0.00934 -0.00911 1.01056 D5 -0.89331 -0.00005 0.00000 0.05097 0.05148 -0.84183 D6 2.86850 -0.00022 0.00000 -0.08188 -0.08269 2.78580 D7 3.04880 0.00121 0.00000 -0.00869 -0.00848 3.04031 D8 1.13581 0.00011 0.00000 0.05162 0.05211 1.18791 D9 -1.38557 -0.00005 0.00000 -0.08123 -0.08206 -1.46763 D10 0.02897 0.00006 0.00000 0.02598 0.02573 0.05470 D11 2.16192 -0.00059 0.00000 0.01999 0.01988 2.18180 D12 -2.07663 -0.00040 0.00000 0.02304 0.02305 -2.05358 D13 -2.10296 0.00068 0.00000 0.03109 0.03089 -2.07207 D14 0.02999 0.00002 0.00000 0.02510 0.02505 0.05504 D15 2.07463 0.00021 0.00000 0.02816 0.02822 2.10285 D16 2.13620 0.00049 0.00000 0.02533 0.02518 2.16138 D17 -2.01404 -0.00017 0.00000 0.01934 0.01934 -1.99470 D18 0.03061 0.00003 0.00000 0.02239 0.02251 0.05311 D19 -3.03794 0.00091 0.00000 0.02491 0.02533 -3.01260 D20 1.04951 0.00069 0.00000 0.01238 0.01293 1.06244 D21 -0.90954 0.00071 0.00000 0.02979 0.02999 -0.87955 D22 -0.93881 0.00019 0.00000 0.01689 0.01710 -0.92171 D23 -3.13454 -0.00002 0.00000 0.00436 0.00469 -3.12985 D24 1.18959 0.00000 0.00000 0.02177 0.02175 1.21134 D25 1.17744 -0.00049 0.00000 0.01757 0.01699 1.19443 D26 -1.01830 -0.00070 0.00000 0.00505 0.00459 -1.01371 D27 -2.97735 -0.00068 0.00000 0.02246 0.02164 -2.95571 D28 -0.78037 -0.00089 0.00000 0.07109 0.07192 -0.70845 D29 2.41901 0.00010 0.00000 0.08401 0.08495 2.50396 D30 1.11309 -0.00224 0.00000 -0.01119 -0.01137 1.10172 D31 -1.97071 -0.00124 0.00000 0.00173 0.00166 -1.96905 D32 2.99619 -0.00105 0.00000 -0.06517 -0.06555 2.93064 D33 -0.08761 -0.00005 0.00000 -0.05225 -0.05252 -0.14013 D34 1.12050 -0.00182 0.00000 0.03864 0.03914 1.15964 D35 -1.01583 -0.00075 0.00000 0.04237 0.04269 -0.97314 D36 -3.04571 -0.00093 0.00000 0.04265 0.04284 -3.00287 D37 3.06279 -0.00099 0.00000 -0.00403 -0.00376 3.05903 D38 0.92646 0.00008 0.00000 -0.00030 -0.00021 0.92625 D39 -1.10342 -0.00009 0.00000 -0.00002 -0.00006 -1.10348 D40 -0.77454 -0.00100 0.00000 0.03610 0.03619 -0.73835 D41 -2.91088 0.00008 0.00000 0.03983 0.03975 -2.87113 D42 1.34243 -0.00010 0.00000 0.04011 0.03990 1.38233 D43 -1.07172 -0.00058 0.00000 -0.00855 -0.00788 -1.07961 D44 3.01329 -0.00088 0.00000 -0.02266 -0.02163 2.99166 D45 0.89183 -0.00062 0.00000 -0.01505 -0.01443 0.87740 D46 3.11397 0.00008 0.00000 0.00255 0.00253 3.11650 D47 0.91580 -0.00021 0.00000 -0.01155 -0.01122 0.90458 D48 -1.20567 0.00005 0.00000 -0.00394 -0.00401 -1.20968 D49 0.99900 0.00074 0.00000 0.00871 0.00832 1.00732 D50 -1.19917 0.00044 0.00000 -0.00540 -0.00543 -1.20460 D51 2.96256 0.00070 0.00000 0.00221 0.00178 2.96433 D52 -2.40382 -0.00001 0.00000 -0.05638 -0.05612 -2.45994 D53 0.79525 0.00096 0.00000 -0.04572 -0.04575 0.74950 D54 1.94099 0.00092 0.00000 -0.05369 -0.05369 1.88730 D55 -1.14313 0.00189 0.00000 -0.04303 -0.04332 -1.18645 D56 0.02489 0.00000 0.00000 -0.01489 -0.01478 0.01011 D57 -3.05923 0.00097 0.00000 -0.00423 -0.00441 -3.06364 D58 0.01326 0.00006 0.00000 -0.00555 -0.00553 0.00773 D59 2.02433 0.00056 0.00000 -0.01517 -0.01516 2.00917 D60 -1.95348 0.00034 0.00000 0.01984 0.01985 -1.93363 D61 -1.96097 -0.00048 0.00000 0.03990 0.04057 -1.92040 D62 0.05010 0.00002 0.00000 0.03029 0.03094 0.08104 D63 2.35548 -0.00020 0.00000 0.06530 0.06595 2.42143 D64 1.96141 -0.00033 0.00000 -0.05086 -0.05108 1.91032 D65 -2.31071 0.00017 0.00000 -0.06047 -0.06072 -2.37142 D66 -0.00533 -0.00004 0.00000 -0.02546 -0.02571 -0.03104 D67 -1.15634 0.00146 0.00000 -0.01225 -0.01243 -1.16877 D68 1.96679 0.00181 0.00000 -0.01395 -0.01417 1.95262 D69 0.76809 -0.00006 0.00000 -0.06333 -0.06365 0.70444 D70 -2.39196 0.00029 0.00000 -0.06503 -0.06539 -2.45736 D71 -3.12971 -0.00069 0.00000 0.02922 0.02956 -3.10016 D72 -0.00658 -0.00034 0.00000 0.02752 0.02781 0.02124 D73 1.14581 -0.00162 0.00000 -0.01209 -0.01213 1.13368 D74 -1.98274 -0.00201 0.00000 0.00792 0.00799 -1.97475 D75 -3.13894 0.00081 0.00000 -0.00407 -0.00417 3.14008 D76 0.01570 0.00042 0.00000 0.01594 0.01595 0.03165 D77 -0.80609 0.00004 0.00000 0.03125 0.03155 -0.77454 D78 2.34856 -0.00035 0.00000 0.05126 0.05167 2.40022 D79 -0.00422 -0.00005 0.00000 -0.01265 -0.01212 -0.01634 D80 3.07709 -0.00109 0.00000 -0.02598 -0.02554 3.05155 D81 -3.08579 0.00097 0.00000 -0.00153 -0.00130 -3.08709 D82 -0.00448 -0.00007 0.00000 -0.01486 -0.01472 -0.01920 D83 0.01664 0.00062 0.00000 -0.01793 -0.01809 -0.00145 D84 -3.13957 0.00090 0.00000 -0.01925 -0.01944 3.12418 D85 -0.02019 -0.00066 0.00000 0.00106 0.00117 -0.01902 D86 3.13180 -0.00096 0.00000 0.01701 0.01721 -3.13417 Item Value Threshold Converged? Maximum Force 0.053576 0.000450 NO RMS Force 0.005967 0.000300 NO Maximum Displacement 0.145563 0.001800 NO RMS Displacement 0.035648 0.001200 NO Predicted change in Energy= 1.180443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013141 0.756757 1.439612 2 6 0 -1.396744 1.360738 0.134075 3 6 0 -1.255296 -1.317047 0.033662 4 6 0 -0.973223 -0.763665 1.397331 5 1 0 -0.007165 1.150889 1.747335 6 1 0 -1.753522 1.096661 2.213542 7 1 0 0.033649 -1.124916 1.739154 8 1 0 -1.733999 -1.179657 2.111034 9 6 0 0.267870 0.723925 -1.044376 10 1 0 0.042599 1.286806 -1.954980 11 6 0 0.232672 -0.746787 -1.009971 12 1 0 0.049058 -1.311232 -1.937189 13 1 0 -1.156468 -2.412163 -0.061333 14 1 0 -1.289894 2.450243 0.035607 15 6 0 -2.337159 -0.674535 -0.685151 16 1 0 -3.020522 -1.288802 -1.285091 17 6 0 -2.398503 0.676508 -0.640332 18 1 0 -3.126502 1.262549 -1.215209 19 6 0 1.433303 1.130134 -0.226490 20 6 0 1.420281 -1.152372 -0.198339 21 8 0 1.908267 2.202516 0.114474 22 8 0 1.882792 -2.225733 0.155437 23 8 0 2.097513 -0.012090 0.260710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488748 0.000000 3 C 2.517141 2.683398 0.000000 4 C 1.521534 2.507643 1.498462 0.000000 5 H 1.123398 2.139527 3.253493 2.172853 0.000000 6 H 1.123684 2.126313 3.290303 2.176208 1.808328 7 H 2.173980 3.286453 2.146392 1.123003 2.276186 8 H 2.172589 3.236621 2.136237 1.123033 2.923299 9 C 2.795043 2.136637 2.765460 3.116917 2.837533 10 H 3.594272 2.537976 3.524100 4.058856 3.705143 11 C 3.132595 2.899223 1.904840 2.692502 3.355806 12 H 4.099711 3.676941 2.363393 3.530426 4.431808 13 H 3.509335 3.785591 1.103662 2.208805 4.157826 14 H 2.217142 1.099152 3.767450 3.504822 2.502745 15 C 2.883789 2.387017 1.449118 2.490983 3.831193 16 H 3.954478 3.416247 2.203617 3.415053 4.922197 17 C 2.500367 1.439235 2.394881 2.873602 3.412402 18 H 3.430771 2.195967 3.422777 3.945569 4.303417 19 C 2.983353 2.862229 3.644851 3.466213 2.443638 20 C 3.499886 3.789703 2.690661 2.902777 3.335905 21 O 3.518642 3.410583 4.733074 4.329773 2.727826 22 O 4.350952 4.859896 3.269272 3.440460 4.184215 23 O 3.414250 3.756397 3.604967 3.359492 2.827055 6 7 8 9 10 6 H 0.000000 7 H 2.890402 0.000000 8 H 2.278708 1.807172 0.000000 9 C 3.852140 3.349793 4.193772 0.000000 10 H 4.542992 4.411701 5.076634 1.093974 0.000000 11 C 4.211211 2.782136 3.714276 1.471536 2.250482 12 H 5.125993 3.681093 4.425462 2.233127 2.598107 13 H 4.224141 2.512993 2.563550 3.581922 4.325047 14 H 2.605865 4.175596 4.204855 2.563819 2.662998 15 C 3.446765 3.420648 2.904755 2.978407 3.335052 16 H 4.419972 4.301264 3.633279 3.862970 4.057735 17 C 2.955862 3.849993 3.384809 2.697229 2.838968 18 H 3.697150 4.941134 4.355149 3.441084 3.254390 19 C 4.013817 3.302732 4.564094 1.480601 2.224024 20 C 4.576936 2.382726 3.909403 2.358882 3.306567 21 O 4.363221 4.150372 5.356440 2.494006 2.932896 22 O 5.338247 2.671945 4.242619 3.570436 4.492004 23 O 4.457953 2.771951 4.412187 2.364860 3.289237 11 12 13 14 15 11 C 0.000000 12 H 1.100929 0.000000 13 H 2.367087 2.486801 0.000000 14 H 3.692214 4.453472 4.865202 0.000000 15 C 2.591285 2.768937 2.191468 3.373499 0.000000 16 H 3.309492 3.138161 2.496842 4.326635 1.097377 17 C 3.014213 3.409326 3.379021 2.198191 1.353178 18 H 3.919643 4.150878 4.326196 2.519580 2.157850 19 C 2.361819 3.286775 4.391134 3.037629 4.205186 20 C 1.494544 2.220155 2.871494 4.514268 3.818857 21 O 3.573568 4.473522 5.542452 3.208711 5.190421 22 O 2.503669 2.928818 3.052679 5.651996 4.573926 23 O 2.373193 3.273331 4.056162 4.193839 4.582554 16 17 18 19 20 16 H 0.000000 17 C 2.159876 0.000000 18 H 2.554507 1.097228 0.000000 19 C 5.177687 3.880693 4.667647 0.000000 20 C 4.573880 4.257144 5.247771 2.282716 0.000000 21 O 6.200084 4.631058 5.291549 1.221413 3.404593 22 O 5.195715 5.233139 6.256182 3.407308 1.221138 23 O 5.496705 4.636831 5.576143 1.408266 1.403428 21 22 23 21 O 0.000000 22 O 4.428512 0.000000 23 O 2.227483 2.226522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003934 0.744176 1.438668 2 6 0 -1.420394 1.328569 0.134284 3 6 0 -1.209206 -1.345177 0.049975 4 6 0 -0.924208 -0.774918 1.406061 5 1 0 -0.004859 1.166954 1.730442 6 1 0 -1.742947 1.069818 2.220001 7 1 0 0.096264 -1.106975 1.736986 8 1 0 -1.664319 -1.205853 2.132514 9 6 0 0.245070 0.727736 -1.061729 10 1 0 -0.006898 1.278020 -1.973036 11 6 0 0.249389 -0.743113 -1.017000 12 1 0 0.068780 -1.318747 -1.937908 13 1 0 -1.082576 -2.437936 -0.038968 14 1 0 -1.343804 2.419799 0.027110 15 6 0 -2.317010 -0.736607 -0.658795 16 1 0 -2.991568 -1.372961 -1.245533 17 6 0 -2.413621 0.612622 -0.622232 18 1 0 -3.164344 1.175121 -1.191371 19 6 0 1.409848 1.170404 -0.262033 20 6 0 1.457810 -1.111391 -0.218405 21 8 0 1.860564 2.257359 0.065435 22 8 0 1.953225 -2.169614 0.136428 23 8 0 2.110438 0.049624 0.224011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2444279 0.8750253 0.6678367 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 470.7842855938 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.003972 -0.003796 -0.010644 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.655888220080E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9986 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 -0.000308059 0.000821121 0.001043404 2 6 0.036294721 -0.013531424 -0.027754499 3 6 0.041704261 0.014620943 -0.029251764 4 6 -0.001610969 -0.001397730 0.002651765 5 1 0.000262713 0.000839215 0.001637111 6 1 0.000043643 -0.000124317 0.000978223 7 1 -0.000122261 -0.000392496 0.002105169 8 1 -0.000035491 -0.000069531 0.000557704 9 6 -0.034902461 0.009809705 0.024762173 10 1 -0.001032749 -0.000134673 0.000612817 11 6 -0.038955776 -0.011461230 0.024433988 12 1 0.001389944 0.000654370 -0.000989057 13 1 -0.001718205 -0.002022710 0.001624589 14 1 0.000127187 0.000857252 0.000031876 15 6 -0.003180034 -0.006627118 -0.000241772 16 1 -0.000392384 0.000024164 -0.000870453 17 6 -0.000367610 0.006998109 0.000648080 18 1 -0.000764807 0.000361897 -0.000887264 19 6 -0.000199547 0.000842716 -0.002234373 20 6 0.001548092 0.000011403 0.000273898 21 8 0.000796718 0.000740876 0.000588406 22 8 0.000529911 -0.000364091 -0.000732140 23 8 0.000893164 -0.000456452 0.001012119 ------------------------------------------------------------------- Cartesian Forces: Max 0.041704261 RMS 0.011677854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043251860 RMS 0.004956473 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02981 -0.00022 0.00661 0.00879 0.00974 Eigenvalues --- 0.01037 0.01279 0.01698 0.02042 0.02239 Eigenvalues --- 0.02248 0.03215 0.03592 0.03705 0.03847 Eigenvalues --- 0.04127 0.04918 0.05097 0.05292 0.05375 Eigenvalues --- 0.06112 0.06478 0.06893 0.07318 0.08141 Eigenvalues --- 0.08398 0.08476 0.08538 0.09307 0.09992 Eigenvalues --- 0.11136 0.12354 0.12815 0.15180 0.15961 Eigenvalues --- 0.15968 0.19780 0.22271 0.24988 0.24997 Eigenvalues --- 0.26831 0.28893 0.29378 0.31193 0.31199 Eigenvalues --- 0.31229 0.31236 0.31425 0.32046 0.33172 Eigenvalues --- 0.33270 0.33425 0.33497 0.33580 0.33909 Eigenvalues --- 0.33955 0.33987 0.37409 0.41498 0.43530 Eigenvalues --- 0.49484 0.94871 0.94963 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D29 D52 1 -0.59117 -0.55353 -0.13699 -0.12256 0.12221 D65 D53 D28 D70 D40 1 0.12114 0.12111 -0.11842 0.11748 -0.11674 RFO step: Lambda0=4.006056048D-02 Lambda=-1.40921377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03060975 RMS(Int)= 0.00377476 Iteration 2 RMS(Cart)= 0.00598469 RMS(Int)= 0.00089516 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00089514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81333 0.00309 0.00000 -0.00420 -0.00372 2.80961 R2 2.87528 0.00099 0.00000 0.00244 0.00257 2.87785 R3 2.12291 0.00098 0.00000 0.00415 0.00415 2.12706 R4 2.12345 0.00061 0.00000 0.00299 0.00299 2.12644 R5 4.03766 -0.04325 0.00000 0.24602 0.24541 4.28307 R6 2.07710 0.00086 0.00000 -0.00281 -0.00281 2.07428 R7 2.71976 -0.00066 0.00000 -0.02862 -0.02797 2.69179 R8 2.83168 0.00407 0.00000 0.00954 0.00919 2.84087 R9 3.59963 -0.04260 0.00000 -0.00737 -0.00709 3.59253 R10 2.08562 0.00171 0.00000 0.00439 0.00439 2.09000 R11 2.73844 0.00161 0.00000 -0.00995 -0.01015 2.72828 R12 2.12217 0.00066 0.00000 0.00252 0.00252 2.12468 R13 2.12222 0.00040 0.00000 0.00154 0.00154 2.12377 R14 2.06731 -0.00037 0.00000 -0.00992 -0.00992 2.05740 R15 2.78080 0.00277 0.00000 -0.02779 -0.02789 2.75291 R16 2.79793 0.00091 0.00000 -0.01172 -0.01137 2.78656 R17 2.08045 0.00027 0.00000 -0.00101 -0.00101 2.07944 R18 2.82428 0.00185 0.00000 0.00645 0.00634 2.83062 R19 2.07374 0.00071 0.00000 0.00333 0.00333 2.07707 R20 2.55714 0.00351 0.00000 0.01846 0.01893 2.57607 R21 2.07346 0.00117 0.00000 0.00464 0.00464 2.07811 R22 2.30814 0.00112 0.00000 0.00229 0.00229 2.31042 R23 2.66124 0.00077 0.00000 0.00688 0.00666 2.66789 R24 2.30762 0.00031 0.00000 0.00085 0.00085 2.30847 R25 2.65210 -0.00002 0.00000 0.00056 0.00006 2.65215 A1 1.96903 -0.00092 0.00000 0.00799 0.00819 1.97722 A2 1.90563 0.00103 0.00000 0.00850 0.00817 1.91380 A3 1.88756 0.00028 0.00000 -0.00557 -0.00539 1.88217 A4 1.91208 -0.00087 0.00000 -0.00121 -0.00124 1.91085 A5 1.91633 0.00118 0.00000 -0.00275 -0.00293 1.91340 A6 1.87049 -0.00069 0.00000 -0.00776 -0.00772 1.86277 A7 1.73352 0.00062 0.00000 -0.04631 -0.04518 1.68834 A8 2.04390 -0.00084 0.00000 0.01904 0.01455 2.05844 A9 2.04691 0.00191 0.00000 0.03966 0.03550 2.08241 A10 1.74191 0.00159 0.00000 -0.04522 -0.04470 1.69722 A11 1.67479 -0.00177 0.00000 -0.06514 -0.06394 1.61085 A12 2.08369 -0.00127 0.00000 0.01803 0.01264 2.09633 A13 1.81419 0.00094 0.00000 0.01042 0.01127 1.82546 A14 2.01298 -0.00130 0.00000 -0.00014 0.00018 2.01316 A15 2.01331 0.00138 0.00000 0.01611 0.01478 2.02809 A16 1.75173 0.00238 0.00000 -0.02026 -0.02078 1.73095 A17 1.75044 -0.00189 0.00000 -0.02106 -0.02071 1.72972 A18 2.05342 -0.00103 0.00000 0.00437 0.00443 2.05785 A19 1.97076 -0.00166 0.00000 0.00595 0.00530 1.97605 A20 1.91401 -0.00093 0.00000 -0.00523 -0.00509 1.90892 A21 1.91210 0.00150 0.00000 -0.00151 -0.00138 1.91072 A22 1.90390 0.00139 0.00000 0.01369 0.01411 1.91801 A23 1.89023 0.00059 0.00000 -0.00434 -0.00436 1.88587 A24 1.87002 -0.00083 0.00000 -0.00931 -0.00941 1.86061 A25 1.71663 -0.00199 0.00000 -0.07491 -0.07320 1.64343 A26 1.84040 0.00329 0.00000 -0.01610 -0.01656 1.82384 A27 1.79959 -0.00041 0.00000 -0.03169 -0.03121 1.76837 A28 2.12795 -0.00009 0.00000 0.04190 0.03871 2.16667 A29 2.07229 0.00007 0.00000 0.03362 0.02923 2.10152 A30 1.85471 -0.00045 0.00000 0.01212 0.01107 1.86578 A31 1.90784 0.00217 0.00000 0.01300 0.01262 1.92047 A32 1.74941 -0.00048 0.00000 -0.03210 -0.03178 1.71763 A33 1.81517 0.00006 0.00000 -0.01956 -0.01959 1.79557 A34 2.09060 -0.00046 0.00000 0.01771 0.01741 2.10801 A35 1.83891 -0.00074 0.00000 -0.00199 -0.00146 1.83746 A36 2.03842 -0.00014 0.00000 0.01612 0.01527 2.05370 A37 2.08048 0.00136 0.00000 0.00000 -0.00002 2.08046 A38 2.04890 -0.00178 0.00000 0.00730 0.00677 2.05567 A39 2.15167 0.00035 0.00000 -0.00962 -0.00967 2.14200 A40 2.04984 -0.00104 0.00000 0.01031 0.01064 2.06048 A41 2.08266 0.00086 0.00000 -0.00124 -0.00167 2.08099 A42 2.14837 0.00011 0.00000 -0.01112 -0.01148 2.13689 A43 2.34784 0.00023 0.00000 0.00666 0.00634 2.35418 A44 1.91754 0.00070 0.00000 -0.00455 -0.00394 1.91360 A45 2.01766 -0.00093 0.00000 -0.00226 -0.00259 2.01507 A46 2.34177 -0.00051 0.00000 -0.00044 -0.00047 2.34130 A47 1.91834 0.00068 0.00000 -0.00194 -0.00209 1.91625 A48 2.02266 -0.00016 0.00000 0.00298 0.00294 2.02560 A49 1.89468 -0.00021 0.00000 -0.00441 -0.00468 1.89000 D1 -1.11983 0.00292 0.00000 -0.00165 -0.00142 -1.12126 D2 -2.97223 0.00097 0.00000 0.07197 0.07234 -2.89989 D3 0.65540 0.00174 0.00000 -0.09216 -0.09309 0.56232 D4 1.01056 0.00193 0.00000 0.00827 0.00855 1.01911 D5 -0.84183 -0.00001 0.00000 0.08188 0.08231 -0.75952 D6 2.78580 0.00076 0.00000 -0.08224 -0.08312 2.70269 D7 3.04031 0.00182 0.00000 0.00056 0.00077 3.04109 D8 1.18791 -0.00013 0.00000 0.07417 0.07454 1.26246 D9 -1.46763 0.00064 0.00000 -0.08996 -0.09089 -1.55852 D10 0.05470 0.00029 0.00000 0.03995 0.03941 0.09411 D11 2.18180 0.00027 0.00000 0.05782 0.05752 2.23932 D12 -2.05358 -0.00041 0.00000 0.04258 0.04242 -2.01115 D13 -2.07207 0.00022 0.00000 0.02450 0.02417 -2.04790 D14 0.05504 0.00019 0.00000 0.04237 0.04228 0.09731 D15 2.10285 -0.00048 0.00000 0.02713 0.02718 2.13002 D16 2.16138 0.00087 0.00000 0.03626 0.03594 2.19733 D17 -1.99470 0.00085 0.00000 0.05412 0.05406 -1.94064 D18 0.05311 0.00017 0.00000 0.03889 0.03896 0.09207 D19 -3.01260 0.00037 0.00000 0.01136 0.01174 -3.00086 D20 1.06244 0.00011 0.00000 0.00510 0.00554 1.06798 D21 -0.87955 -0.00041 0.00000 0.00982 0.01060 -0.86896 D22 -0.92171 0.00013 0.00000 0.00484 0.00443 -0.91728 D23 -3.12985 -0.00014 0.00000 -0.00143 -0.00177 -3.13162 D24 1.21134 -0.00066 0.00000 0.00330 0.00329 1.21463 D25 1.19443 -0.00130 0.00000 -0.00397 -0.00432 1.19011 D26 -1.01371 -0.00157 0.00000 -0.01023 -0.01053 -1.02424 D27 -2.95571 -0.00208 0.00000 -0.00551 -0.00546 -2.96117 D28 -0.70845 -0.00167 0.00000 0.08277 0.08366 -0.62479 D29 2.50396 -0.00061 0.00000 0.11462 0.11572 2.61968 D30 1.10172 -0.00150 0.00000 0.00258 0.00204 1.10376 D31 -1.96905 -0.00044 0.00000 0.03443 0.03410 -1.93495 D32 2.93064 -0.00103 0.00000 -0.08571 -0.08616 2.84448 D33 -0.14013 0.00002 0.00000 -0.05386 -0.05410 -0.19423 D34 1.15964 -0.00321 0.00000 0.01611 0.01647 1.17611 D35 -0.97314 -0.00190 0.00000 0.00896 0.00908 -0.96406 D36 -3.00287 -0.00198 0.00000 0.01502 0.01509 -2.98778 D37 3.05903 -0.00039 0.00000 -0.00186 -0.00150 3.05752 D38 0.92625 0.00093 0.00000 -0.00901 -0.00890 0.91735 D39 -1.10348 0.00085 0.00000 -0.00295 -0.00289 -1.10637 D40 -0.73835 -0.00211 0.00000 0.02814 0.02810 -0.71025 D41 -2.87113 -0.00080 0.00000 0.02099 0.02071 -2.85042 D42 1.38233 -0.00088 0.00000 0.02705 0.02672 1.40905 D43 -1.07961 0.00018 0.00000 0.00054 0.00075 -1.07886 D44 2.99166 -0.00007 0.00000 -0.00808 -0.00734 2.98432 D45 0.87740 0.00025 0.00000 -0.00576 -0.00527 0.87213 D46 3.11650 0.00033 0.00000 0.00492 0.00479 3.12129 D47 0.90458 0.00008 0.00000 -0.00370 -0.00330 0.90128 D48 -1.20968 0.00041 0.00000 -0.00137 -0.00123 -1.21091 D49 1.00732 0.00127 0.00000 0.01354 0.01259 1.01991 D50 -1.20460 0.00102 0.00000 0.00492 0.00449 -1.20010 D51 2.96433 0.00135 0.00000 0.00724 0.00656 2.97090 D52 -2.45994 0.00084 0.00000 -0.08036 -0.08007 -2.54001 D53 0.74950 0.00212 0.00000 -0.04311 -0.04301 0.70649 D54 1.88730 0.00031 0.00000 -0.08645 -0.08664 1.80066 D55 -1.18645 0.00159 0.00000 -0.04920 -0.04958 -1.23604 D56 0.01011 -0.00100 0.00000 -0.05124 -0.05119 -0.04109 D57 -3.06364 0.00028 0.00000 -0.01399 -0.01413 -3.07778 D58 0.00773 -0.00012 0.00000 -0.00351 -0.00381 0.00392 D59 2.00917 0.00066 0.00000 -0.02419 -0.02460 1.98456 D60 -1.93363 -0.00076 0.00000 0.01423 0.01393 -1.91970 D61 -1.92040 -0.00002 0.00000 0.08345 0.08438 -1.83602 D62 0.08104 0.00076 0.00000 0.06277 0.06358 0.14462 D63 2.42143 -0.00067 0.00000 0.10119 0.10212 2.52354 D64 1.91032 0.00058 0.00000 -0.04053 -0.04088 1.86944 D65 -2.37142 0.00136 0.00000 -0.06121 -0.06168 -2.43310 D66 -0.03104 -0.00007 0.00000 -0.02280 -0.02314 -0.05418 D67 -1.16877 0.00232 0.00000 0.00633 0.00612 -1.16265 D68 1.95262 0.00285 0.00000 -0.00365 -0.00391 1.94871 D69 0.70444 -0.00033 0.00000 -0.09114 -0.09157 0.61287 D70 -2.45736 0.00019 0.00000 -0.10112 -0.10159 -2.55895 D71 -3.10016 -0.00097 0.00000 0.03238 0.03287 -3.06729 D72 0.02124 -0.00045 0.00000 0.02240 0.02284 0.04408 D73 1.13368 -0.00081 0.00000 0.03528 0.03534 1.16902 D74 -1.97475 -0.00154 0.00000 0.01085 0.01107 -1.96367 D75 3.14008 0.00134 0.00000 0.04074 0.04064 -3.10246 D76 0.03165 0.00060 0.00000 0.01631 0.01637 0.04803 D77 -0.77454 -0.00020 0.00000 0.07900 0.07923 -0.69531 D78 2.40022 -0.00093 0.00000 0.05457 0.05496 2.45518 D79 -0.01634 -0.00028 0.00000 -0.01654 -0.01602 -0.03236 D80 3.05155 -0.00134 0.00000 -0.04921 -0.04871 3.00284 D81 -3.08709 0.00102 0.00000 0.02192 0.02200 -3.06509 D82 -0.01920 -0.00005 0.00000 -0.01075 -0.01069 -0.02989 D83 -0.00145 0.00084 0.00000 -0.01213 -0.01234 -0.01379 D84 3.12418 0.00126 0.00000 -0.01990 -0.02009 3.10409 D85 -0.01902 -0.00091 0.00000 -0.00266 -0.00249 -0.02151 D86 -3.13417 -0.00148 0.00000 -0.02208 -0.02182 3.12719 Item Value Threshold Converged? Maximum Force 0.043252 0.000450 NO RMS Force 0.004956 0.000300 NO Maximum Displacement 0.140073 0.001800 NO RMS Displacement 0.030587 0.001200 NO Predicted change in Energy= 1.015419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016023 0.768408 1.458464 2 6 0 -1.466569 1.384976 0.182781 3 6 0 -1.247768 -1.308788 0.038625 4 6 0 -0.960414 -0.752541 1.405375 5 1 0 -0.002631 1.171653 1.736654 6 1 0 -1.727063 1.092655 2.268098 7 1 0 0.049380 -1.101292 1.755829 8 1 0 -1.714081 -1.180258 2.120973 9 6 0 0.287352 0.698744 -1.078123 10 1 0 -0.002593 1.289900 -1.945182 11 6 0 0.228712 -0.755835 -1.023626 12 1 0 0.007046 -1.344693 -1.926387 13 1 0 -1.135272 -2.404623 -0.059797 14 1 0 -1.316865 2.464521 0.052265 15 6 0 -2.311835 -0.669816 -0.698854 16 1 0 -2.946588 -1.277369 -1.359214 17 6 0 -2.401367 0.688995 -0.636228 18 1 0 -3.097219 1.263810 -1.264470 19 6 0 1.426841 1.113583 -0.239156 20 6 0 1.407789 -1.167695 -0.196670 21 8 0 1.888175 2.187453 0.119705 22 8 0 1.871869 -2.244298 0.146597 23 8 0 2.084989 -0.028761 0.265855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486779 0.000000 3 C 2.526736 2.706477 0.000000 4 C 1.522891 2.513942 1.503326 0.000000 5 H 1.125593 2.145493 3.253653 2.174768 0.000000 6 H 1.125266 2.121758 3.311677 2.176417 1.806195 7 H 2.172392 3.309698 2.162044 1.124334 2.273621 8 H 2.173362 3.224635 2.137788 1.123849 2.933981 9 C 2.852702 2.266502 2.762952 3.135427 2.868920 10 H 3.589401 2.584665 3.498447 4.039210 3.683734 11 C 3.167563 2.985375 1.901087 2.704455 3.374593 12 H 4.119354 3.751163 2.331763 3.519553 4.444093 13 H 3.519583 3.811779 1.105982 2.215102 4.159311 14 H 2.223668 1.097662 3.773966 3.508197 2.497175 15 C 2.898558 2.390382 1.443745 2.502192 3.828202 16 H 3.981406 3.414130 2.200211 3.444312 4.924327 17 C 2.512612 1.424435 2.403612 2.884877 3.408440 18 H 3.462826 2.183629 3.425899 3.969846 4.311811 19 C 2.994769 2.936580 3.619196 3.447591 2.439383 20 C 3.516082 3.862906 2.669692 2.889167 3.346577 21 O 3.498618 3.449965 4.697278 4.290801 2.687289 22 O 4.374622 4.931339 3.258677 3.439722 4.208415 23 O 3.416734 3.823495 3.577341 3.331192 2.821772 6 7 8 9 10 6 H 0.000000 7 H 2.869072 0.000000 8 H 2.277706 1.802598 0.000000 9 C 3.925586 3.365715 4.215517 0.000000 10 H 4.556801 4.406584 5.056133 1.088727 0.000000 11 C 4.251755 2.806576 3.720629 1.456780 2.255615 12 H 5.151845 3.690494 4.401186 2.230192 2.634678 13 H 4.242672 2.529539 2.567070 3.562546 4.299668 14 H 2.638218 4.181360 4.209720 2.639935 2.663990 15 C 3.500153 3.433216 2.927334 2.961853 3.275122 16 H 4.501294 4.325542 3.693265 3.800316 3.949853 17 C 3.008777 3.864352 3.401268 2.724807 2.797957 18 H 3.792843 4.961551 4.398608 3.436472 3.168716 19 C 4.029128 3.283753 4.549428 1.474582 2.232687 20 C 4.583838 2.379482 3.888148 2.348602 3.329601 21 O 4.345587 4.107787 5.321916 2.492726 2.940130 22 O 5.346807 2.686551 4.229584 3.559793 4.514388 23 O 4.449527 2.741176 4.381818 2.359457 3.314445 11 12 13 14 15 11 C 0.000000 12 H 1.100394 0.000000 13 H 2.346897 2.431563 0.000000 14 H 3.730555 4.491983 4.873817 0.000000 15 C 2.562666 2.709152 2.191404 3.373160 0.000000 16 H 3.235297 3.008351 2.498010 4.318565 1.099139 17 C 3.025711 3.406002 3.392011 2.191497 1.363196 18 H 3.898562 4.108392 4.331036 2.518959 2.162327 19 C 2.354916 3.302375 4.355957 3.072114 4.167677 20 C 1.497901 2.232785 2.831234 4.547384 3.786248 21 O 3.567067 4.494574 5.500965 3.217701 5.145300 22 O 2.506972 2.929866 3.018477 5.687697 4.549413 23 O 2.374270 3.294760 4.015078 4.223113 4.546831 16 17 18 19 20 16 H 0.000000 17 C 2.164847 0.000000 18 H 2.547401 1.099686 0.000000 19 C 5.108626 3.872094 4.641223 0.000000 20 C 4.508230 4.260302 5.229484 2.281753 0.000000 21 O 6.129203 4.606190 5.255779 1.222624 3.404098 22 O 5.140034 5.241905 6.244178 3.409138 1.221588 23 O 5.432921 4.632096 5.555890 1.411788 1.403460 21 22 23 21 O 0.000000 22 O 4.431863 0.000000 23 O 2.229731 2.228956 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030437 0.743871 1.444714 2 6 0 -1.530452 1.306289 0.162457 3 6 0 -1.151527 -1.371892 0.068750 4 6 0 -0.883998 -0.771777 1.420888 5 1 0 -0.040305 1.212690 1.703184 6 1 0 -1.751261 1.041301 2.255990 7 1 0 0.148523 -1.052193 1.766424 8 1 0 -1.603115 -1.229267 2.153424 9 6 0 0.248403 0.700931 -1.104920 10 1 0 -0.085546 1.255914 -1.980019 11 6 0 0.277929 -0.753140 -1.021172 12 1 0 0.082737 -1.372439 -1.909560 13 1 0 -0.974348 -2.460789 -0.009411 14 1 0 -1.447314 2.389990 0.009026 15 6 0 -2.259689 -0.812950 -0.668787 16 1 0 -2.863561 -1.470739 -1.309692 17 6 0 -2.430135 0.539044 -0.631847 18 1 0 -3.165777 1.058244 -1.263173 19 6 0 1.369513 1.200269 -0.287506 20 6 0 1.488153 -1.076715 -0.199975 21 8 0 1.769115 2.306925 0.044820 22 8 0 2.019683 -2.116376 0.158993 23 8 0 2.100379 0.109915 0.232212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339687 0.8745738 0.6700021 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 470.4477695884 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.006072 0.000552 -0.015819 Ang= 1.94 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) = -0.553304280292E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9988 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 -0.001717900 0.001003367 -0.000645132 2 6 0.030864097 -0.015834743 -0.023982298 3 6 0.031198300 0.014882925 -0.022548336 4 6 -0.002835687 -0.001546863 -0.000700231 5 1 -0.000680568 0.000750521 0.000464356 6 1 0.000143757 -0.000263237 0.000531221 7 1 -0.000778373 -0.000515312 0.000239420 8 1 -0.000269422 0.000186022 -0.000096797 9 6 -0.026565251 0.006325528 0.021903698 10 1 -0.001197017 0.000280304 -0.000372809 11 6 -0.029491870 -0.006589306 0.020334730 12 1 0.002658290 0.000532172 -0.001673602 13 1 -0.002600753 -0.000853471 0.002691802 14 1 -0.001057723 0.001531495 0.001491929 15 6 -0.001046768 -0.006821761 0.003143174 16 1 0.000076861 0.000757184 -0.000096094 17 6 0.000958336 0.006486241 0.002559614 18 1 -0.000283600 -0.000636979 -0.000194390 19 6 -0.000260851 0.001508224 -0.002139811 20 6 0.003640227 -0.000216358 -0.001166779 21 8 0.000448247 -0.000462214 -0.000083673 22 8 -0.000600365 0.000585458 -0.000432510 23 8 -0.000601967 -0.001089198 0.000772516 ------------------------------------------------------------------- Cartesian Forces: Max 0.031198300 RMS 0.009492425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034210181 RMS 0.003773307 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03629 0.00529 0.00651 0.00873 0.01007 Eigenvalues --- 0.01061 0.01268 0.01692 0.02041 0.02206 Eigenvalues --- 0.02234 0.03040 0.03534 0.03680 0.03795 Eigenvalues --- 0.04033 0.04649 0.05078 0.05231 0.05412 Eigenvalues --- 0.06342 0.06749 0.07147 0.07360 0.08151 Eigenvalues --- 0.08416 0.08568 0.08576 0.09638 0.10070 Eigenvalues --- 0.11499 0.12485 0.13125 0.15090 0.15911 Eigenvalues --- 0.15929 0.19881 0.22184 0.24991 0.25000 Eigenvalues --- 0.26886 0.28850 0.29437 0.31194 0.31200 Eigenvalues --- 0.31230 0.31237 0.31425 0.32043 0.33171 Eigenvalues --- 0.33264 0.33430 0.33570 0.33658 0.33912 Eigenvalues --- 0.33956 0.33989 0.37395 0.41495 0.43518 Eigenvalues --- 0.49473 0.94872 0.94964 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D70 D29 1 0.59402 0.52139 0.15325 -0.13556 0.13031 D52 D28 D65 D3 D53 1 -0.12829 0.12631 -0.12579 -0.12226 -0.12194 RFO step: Lambda0=2.520848518D-02 Lambda=-8.74740407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.03413163 RMS(Int)= 0.00159747 Iteration 2 RMS(Cart)= 0.00161178 RMS(Int)= 0.00075941 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00075941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80961 -0.00158 0.00000 -0.01786 -0.01788 2.79172 R2 2.87785 -0.00081 0.00000 -0.00717 -0.00697 2.87088 R3 2.12706 -0.00023 0.00000 -0.00059 -0.00059 2.12647 R4 2.12644 0.00022 0.00000 0.00156 0.00156 2.12801 R5 4.28307 -0.03421 0.00000 0.11278 0.11256 4.39562 R6 2.07428 0.00118 0.00000 0.00147 0.00147 2.07575 R7 2.69179 -0.00390 0.00000 -0.04149 -0.04148 2.65031 R8 2.84087 -0.00204 0.00000 -0.02601 -0.02584 2.81503 R9 3.59253 -0.03085 0.00000 0.20238 0.20232 3.79485 R10 2.09000 0.00034 0.00000 -0.00486 -0.00486 2.08514 R11 2.72828 -0.00330 0.00000 -0.04180 -0.04152 2.68677 R12 2.12468 -0.00046 0.00000 -0.00221 -0.00221 2.12248 R13 2.12377 0.00005 0.00000 0.00068 0.00068 2.12445 R14 2.05740 0.00077 0.00000 -0.00153 -0.00153 2.05586 R15 2.75291 0.00023 0.00000 -0.03871 -0.03842 2.71449 R16 2.78656 -0.00023 0.00000 -0.00777 -0.00753 2.77902 R17 2.07944 0.00055 0.00000 -0.00641 -0.00641 2.07304 R18 2.83062 0.00099 0.00000 -0.00741 -0.00720 2.82342 R19 2.07707 -0.00041 0.00000 -0.00134 -0.00134 2.07573 R20 2.57607 0.00107 0.00000 0.01380 0.01410 2.59017 R21 2.07811 -0.00004 0.00000 0.00119 0.00119 2.07929 R22 2.31042 -0.00026 0.00000 0.00046 0.00046 2.31089 R23 2.66789 0.00049 0.00000 0.00430 0.00367 2.67157 R24 2.30847 -0.00087 0.00000 -0.00092 -0.00092 2.30755 R25 2.65215 -0.00120 0.00000 -0.00051 -0.00115 2.65100 A1 1.97722 -0.00106 0.00000 0.00798 0.00723 1.98445 A2 1.91380 0.00024 0.00000 -0.00456 -0.00439 1.90941 A3 1.88217 0.00054 0.00000 0.00037 0.00061 1.88279 A4 1.91085 0.00009 0.00000 0.00546 0.00587 1.91671 A5 1.91340 0.00072 0.00000 -0.00416 -0.00413 1.90927 A6 1.86277 -0.00049 0.00000 -0.00606 -0.00617 1.85660 A7 1.68834 0.00071 0.00000 -0.02389 -0.02319 1.66515 A8 2.05844 -0.00074 0.00000 -0.00063 -0.00258 2.05586 A9 2.08241 0.00085 0.00000 0.02871 0.02621 2.10862 A10 1.69722 0.00138 0.00000 -0.04430 -0.04460 1.65262 A11 1.61085 -0.00051 0.00000 -0.04084 -0.04009 1.57076 A12 2.09633 -0.00061 0.00000 0.00734 0.00480 2.10113 A13 1.82546 0.00067 0.00000 -0.02705 -0.02644 1.79902 A14 2.01316 -0.00131 0.00000 0.00407 0.00300 2.01616 A15 2.02809 0.00055 0.00000 0.03071 0.02876 2.05685 A16 1.73095 0.00226 0.00000 -0.01326 -0.01329 1.71766 A17 1.72972 -0.00053 0.00000 -0.04468 -0.04388 1.68584 A18 2.05785 -0.00075 0.00000 0.01845 0.01723 2.07509 A19 1.97605 -0.00068 0.00000 0.00806 0.00761 1.98366 A20 1.90892 -0.00023 0.00000 -0.00083 -0.00058 1.90834 A21 1.91072 0.00087 0.00000 0.00213 0.00213 1.91285 A22 1.91801 0.00009 0.00000 0.00269 0.00281 1.92083 A23 1.88587 0.00020 0.00000 -0.01280 -0.01268 1.87319 A24 1.86061 -0.00022 0.00000 0.00020 0.00013 1.86074 A25 1.64343 -0.00154 0.00000 -0.09118 -0.08988 1.55355 A26 1.82384 0.00254 0.00000 0.01238 0.01228 1.83612 A27 1.76837 -0.00010 0.00000 -0.03926 -0.03905 1.72932 A28 2.16667 -0.00013 0.00000 0.03247 0.02983 2.19650 A29 2.10152 -0.00006 0.00000 0.02957 0.02408 2.12560 A30 1.86578 -0.00023 0.00000 0.00869 0.00828 1.87406 A31 1.92047 0.00074 0.00000 -0.02166 -0.02198 1.89849 A32 1.71763 0.00041 0.00000 -0.04174 -0.04055 1.67707 A33 1.79557 0.00060 0.00000 -0.02913 -0.02921 1.76636 A34 2.10801 -0.00041 0.00000 0.04020 0.03853 2.14654 A35 1.83746 -0.00022 0.00000 0.00650 0.00615 1.84361 A36 2.05370 -0.00072 0.00000 0.02450 0.02199 2.07568 A37 2.08046 0.00122 0.00000 0.00355 0.00317 2.08363 A38 2.05567 -0.00119 0.00000 0.00713 0.00655 2.06222 A39 2.14200 -0.00012 0.00000 -0.01574 -0.01603 2.12598 A40 2.06048 -0.00066 0.00000 0.01107 0.01045 2.07093 A41 2.08099 0.00110 0.00000 0.00176 0.00178 2.08276 A42 2.13689 -0.00049 0.00000 -0.01613 -0.01607 2.12082 A43 2.35418 0.00039 0.00000 0.00731 0.00695 2.36113 A44 1.91360 0.00034 0.00000 -0.00643 -0.00598 1.90762 A45 2.01507 -0.00072 0.00000 -0.00149 -0.00188 2.01319 A46 2.34130 -0.00055 0.00000 -0.00042 -0.00067 2.34063 A47 1.91625 0.00023 0.00000 -0.00443 -0.00394 1.91232 A48 2.02560 0.00032 0.00000 0.00482 0.00457 2.03017 A49 1.89000 -0.00012 0.00000 -0.00380 -0.00422 1.88578 D1 -1.12126 0.00175 0.00000 -0.02959 -0.02968 -1.15094 D2 -2.89989 -0.00008 0.00000 0.03530 0.03499 -2.86490 D3 0.56232 0.00172 0.00000 -0.08560 -0.08603 0.47629 D4 1.01911 0.00130 0.00000 -0.02031 -0.02026 0.99885 D5 -0.75952 -0.00053 0.00000 0.04458 0.04441 -0.71511 D6 2.70269 0.00127 0.00000 -0.07632 -0.07661 2.62608 D7 3.04109 0.00114 0.00000 -0.02971 -0.02955 3.01154 D8 1.26246 -0.00068 0.00000 0.03517 0.03512 1.29758 D9 -1.55852 0.00111 0.00000 -0.08572 -0.08589 -1.64442 D10 0.09411 0.00014 0.00000 0.01245 0.01243 0.10654 D11 2.23932 -0.00038 0.00000 0.02092 0.02100 2.26032 D12 -2.01115 -0.00028 0.00000 0.02190 0.02204 -1.98911 D13 -2.04790 0.00051 0.00000 0.00874 0.00865 -2.03925 D14 0.09731 -0.00001 0.00000 0.01721 0.01722 0.11453 D15 2.13002 0.00008 0.00000 0.01819 0.01826 2.14828 D16 2.19733 0.00063 0.00000 0.01529 0.01510 2.21243 D17 -1.94064 0.00011 0.00000 0.02377 0.02367 -1.91697 D18 0.09207 0.00021 0.00000 0.02475 0.02471 0.11678 D19 -3.00086 0.00007 0.00000 0.00603 0.00478 -2.99609 D20 1.06798 0.00007 0.00000 0.00217 0.00194 1.06991 D21 -0.86896 -0.00044 0.00000 0.00279 0.00319 -0.86576 D22 -0.91728 -0.00026 0.00000 -0.00886 -0.01000 -0.92727 D23 -3.13162 -0.00026 0.00000 -0.01272 -0.01284 3.13872 D24 1.21463 -0.00077 0.00000 -0.01210 -0.01158 1.20305 D25 1.19011 -0.00079 0.00000 -0.01384 -0.01429 1.17582 D26 -1.02424 -0.00080 0.00000 -0.01770 -0.01713 -1.04137 D27 -2.96117 -0.00131 0.00000 -0.01708 -0.01587 -2.97704 D28 -0.62479 -0.00166 0.00000 0.08554 0.08590 -0.53889 D29 2.61968 -0.00111 0.00000 0.12152 0.12201 2.74169 D30 1.10376 -0.00102 0.00000 0.03822 0.03804 1.14181 D31 -1.93495 -0.00048 0.00000 0.07420 0.07415 -1.86080 D32 2.84448 0.00020 0.00000 -0.03666 -0.03702 2.80746 D33 -0.19423 0.00074 0.00000 -0.00067 -0.00091 -0.19514 D34 1.17611 -0.00215 0.00000 0.00247 0.00261 1.17872 D35 -0.96406 -0.00144 0.00000 -0.00412 -0.00417 -0.96823 D36 -2.98778 -0.00134 0.00000 0.00137 0.00125 -2.98652 D37 3.05752 0.00037 0.00000 -0.02723 -0.02698 3.03055 D38 0.91735 0.00107 0.00000 -0.03382 -0.03375 0.88359 D39 -1.10637 0.00117 0.00000 -0.02833 -0.02833 -1.13470 D40 -0.71025 -0.00216 0.00000 0.05888 0.05929 -0.65096 D41 -2.85042 -0.00146 0.00000 0.05229 0.05251 -2.79791 D42 1.40905 -0.00136 0.00000 0.05778 0.05793 1.46698 D43 -1.07886 0.00004 0.00000 -0.00575 -0.00608 -1.08494 D44 2.98432 -0.00006 0.00000 -0.01860 -0.01873 2.96559 D45 0.87213 0.00037 0.00000 -0.02097 -0.02072 0.85140 D46 3.12129 0.00035 0.00000 0.00397 0.00387 3.12517 D47 0.90128 0.00025 0.00000 -0.00888 -0.00877 0.89251 D48 -1.21091 0.00068 0.00000 -0.01125 -0.01077 -1.22168 D49 1.01991 0.00066 0.00000 0.00086 0.00068 1.02059 D50 -1.20010 0.00056 0.00000 -0.01198 -0.01196 -1.21207 D51 2.97090 0.00099 0.00000 -0.01435 -0.01396 2.95693 D52 -2.54001 0.00125 0.00000 -0.11947 -0.12011 -2.66012 D53 0.70649 0.00226 0.00000 -0.06617 -0.06661 0.63988 D54 1.80066 0.00057 0.00000 -0.07255 -0.07268 1.72798 D55 -1.23604 0.00158 0.00000 -0.01924 -0.01917 -1.25521 D56 -0.04109 -0.00154 0.00000 -0.03621 -0.03590 -0.07699 D57 -3.07778 -0.00053 0.00000 0.01709 0.01761 -3.06017 D58 0.00392 0.00001 0.00000 0.00544 0.00544 0.00936 D59 1.98456 0.00089 0.00000 -0.04145 -0.04231 1.94225 D60 -1.91970 -0.00088 0.00000 0.04486 0.04492 -1.87478 D61 -1.83602 0.00009 0.00000 0.09880 0.09941 -1.73662 D62 0.14462 0.00097 0.00000 0.05191 0.05165 0.19627 D63 2.52354 -0.00080 0.00000 0.13822 0.13889 2.66243 D64 1.86944 0.00083 0.00000 -0.02994 -0.02995 1.83949 D65 -2.43310 0.00170 0.00000 -0.07683 -0.07770 -2.51080 D66 -0.05418 -0.00007 0.00000 0.00949 0.00953 -0.04465 D67 -1.16265 0.00169 0.00000 0.00949 0.00956 -1.15309 D68 1.94871 0.00218 0.00000 -0.01802 -0.01818 1.93054 D69 0.61287 -0.00025 0.00000 -0.11586 -0.11656 0.49631 D70 -2.55895 0.00024 0.00000 -0.14337 -0.14430 -2.70325 D71 -3.06729 -0.00097 0.00000 0.00856 0.00892 -3.05836 D72 0.04408 -0.00048 0.00000 -0.01894 -0.01881 0.02527 D73 1.16902 -0.00037 0.00000 0.03106 0.03116 1.20018 D74 -1.96367 -0.00033 0.00000 0.03586 0.03601 -1.92766 D75 -3.10246 0.00060 0.00000 -0.00232 -0.00244 -3.10490 D76 0.04803 0.00064 0.00000 0.00248 0.00241 0.05044 D77 -0.69531 -0.00096 0.00000 0.08926 0.08949 -0.60582 D78 2.45518 -0.00092 0.00000 0.09407 0.09434 2.54952 D79 -0.03236 -0.00039 0.00000 -0.00491 -0.00487 -0.03724 D80 3.00284 -0.00085 0.00000 -0.04093 -0.04064 2.96221 D81 -3.06509 0.00058 0.00000 0.04910 0.04872 -3.01637 D82 -0.02989 0.00012 0.00000 0.01308 0.01296 -0.01693 D83 -0.01379 0.00089 0.00000 0.02086 0.02055 0.00676 D84 3.10409 0.00129 0.00000 -0.00053 -0.00086 3.10323 D85 -0.02151 -0.00095 0.00000 -0.01407 -0.01388 -0.03539 D86 3.12719 -0.00092 0.00000 -0.01022 -0.00997 3.11722 Item Value Threshold Converged? Maximum Force 0.034210 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.150011 0.001800 NO RMS Displacement 0.034038 0.001200 NO Predicted change in Energy= 9.666407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998803 0.761784 1.455760 2 6 0 -1.492802 1.381621 0.209074 3 6 0 -1.297792 -1.322603 0.074083 4 6 0 -0.964699 -0.756377 1.411055 5 1 0 0.027379 1.159739 1.689939 6 1 0 -1.668583 1.096142 2.297001 7 1 0 0.047313 -1.115552 1.740188 8 1 0 -1.707706 -1.172029 2.145236 9 6 0 0.294515 0.683703 -1.105832 10 1 0 -0.081975 1.306148 -1.914767 11 6 0 0.257003 -0.751566 -1.061340 12 1 0 -0.000386 -1.369542 -1.930405 13 1 0 -1.176190 -2.414969 -0.023200 14 1 0 -1.301709 2.452859 0.059045 15 6 0 -2.305340 -0.672777 -0.690129 16 1 0 -2.892235 -1.254568 -1.413744 17 6 0 -2.379982 0.694625 -0.632299 18 1 0 -3.020813 1.265282 -1.321052 19 6 0 1.402183 1.121035 -0.243009 20 6 0 1.409243 -1.157925 -0.201386 21 8 0 1.833435 2.200256 0.137398 22 8 0 1.870791 -2.232802 0.148900 23 8 0 2.053019 -0.013755 0.292995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477315 0.000000 3 C 2.518550 2.714606 0.000000 4 C 1.519202 2.508922 1.489650 0.000000 5 H 1.125281 2.133809 3.244856 2.175660 0.000000 6 H 1.126093 2.114672 3.305931 2.170755 1.802458 7 H 2.167867 3.309401 2.151299 1.123167 2.275932 8 H 2.171993 3.211859 2.116691 1.124210 2.941931 9 C 2.870632 2.326064 2.820090 3.161356 2.848563 10 H 3.535161 2.550849 3.513412 4.011771 3.609335 11 C 3.194225 3.037475 2.008147 2.757774 3.357879 12 H 4.123773 3.791250 2.388187 3.531463 4.416438 13 H 3.508639 3.816844 1.103410 2.202895 4.142700 14 H 2.214114 1.098442 3.775494 3.498671 2.469504 15 C 2.893068 2.385233 1.421776 2.493848 3.803211 16 H 3.985575 3.397270 2.181858 3.455876 4.897537 17 C 2.504428 1.402485 2.395688 2.878147 3.377056 18 H 3.471703 2.165558 3.407690 3.972294 4.285870 19 C 2.963042 2.941636 3.655377 3.444233 2.372314 20 C 3.497156 3.878097 2.725993 2.897725 3.295182 21 O 3.439310 3.426244 4.713717 4.265376 2.599018 22 O 4.348563 4.937756 3.297571 3.436986 4.157198 23 O 3.356651 3.811426 3.604018 3.302752 2.726126 6 7 8 9 10 6 H 0.000000 7 H 2.854107 0.000000 8 H 2.273579 1.802039 0.000000 9 C 3.950081 3.376131 4.245242 0.000000 10 H 4.505599 4.386347 5.026727 1.087915 0.000000 11 C 4.289564 2.832846 3.784046 1.436448 2.253315 12 H 5.170439 3.679680 4.423212 2.232196 2.676979 13 H 4.237179 2.508981 2.555294 3.596781 4.315326 14 H 2.642674 4.168891 4.202004 2.652317 2.588171 15 C 3.529515 3.411373 2.940359 2.961772 3.218576 16 H 4.559911 4.313647 3.751835 3.742603 3.834820 17 C 3.041070 3.846713 3.413365 2.716117 2.701763 18 H 3.866193 4.944993 4.436202 3.372826 2.998489 19 C 3.985208 3.281930 4.542386 1.470596 2.243160 20 C 4.560238 2.371995 3.901564 2.335002 3.351277 21 O 4.259939 4.093134 5.286151 2.492755 2.946117 22 O 5.312567 2.665618 4.232758 3.544714 4.538302 23 O 4.370153 2.707616 4.349190 2.352765 3.342837 11 12 13 14 15 11 C 0.000000 12 H 1.097004 0.000000 13 H 2.428721 2.472421 0.000000 14 H 3.735396 4.501344 4.870140 0.000000 15 C 2.590291 2.708612 2.180598 3.367215 0.000000 16 H 3.208566 2.939889 2.494985 4.294635 1.098428 17 C 3.037966 3.407102 3.389645 2.175320 1.370658 18 H 3.857357 4.054206 4.316399 2.504062 2.160101 19 C 2.342592 3.319258 4.381740 3.029196 4.142874 20 C 1.494090 2.240835 2.880342 4.522703 3.777878 21 O 3.554625 4.514661 5.512162 3.146280 5.105739 22 O 2.502609 2.927462 3.057269 5.659350 4.536267 23 O 2.367333 3.316344 4.036533 4.170506 4.516208 16 17 18 19 20 16 H 0.000000 17 C 2.161576 0.000000 18 H 2.524830 1.100315 0.000000 19 C 5.045407 3.825984 4.554765 0.000000 20 C 4.470107 4.239794 5.172135 2.279351 0.000000 21 O 6.055890 4.540071 5.154122 1.222868 3.401778 22 O 5.107368 5.220074 6.190730 3.409018 1.221101 23 O 5.376626 4.583610 5.475843 1.413731 1.402849 21 22 23 21 O 0.000000 22 O 4.433230 0.000000 23 O 2.230307 2.231174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006400 0.737555 1.436807 2 6 0 -1.550067 1.298620 0.182977 3 6 0 -1.190646 -1.390899 0.103079 4 6 0 -0.879536 -0.776285 1.423881 5 1 0 -0.004303 1.202595 1.650810 6 1 0 -1.686959 1.048580 2.278347 7 1 0 0.155892 -1.065568 1.749007 8 1 0 -1.588176 -1.220505 2.175110 9 6 0 0.263433 0.682863 -1.137112 10 1 0 -0.158710 1.263282 -1.954710 11 6 0 0.314624 -0.750696 -1.061807 12 1 0 0.086958 -1.402099 -1.914603 13 1 0 -1.003143 -2.475637 0.027576 14 1 0 -1.426672 2.376013 0.008127 15 6 0 -2.243854 -0.820807 -0.663206 16 1 0 -2.801145 -1.453093 -1.367610 17 6 0 -2.401783 0.540399 -0.633505 18 1 0 -3.083362 1.055583 -1.326851 19 6 0 1.350764 1.205912 -0.296408 20 6 0 1.498248 -1.066889 -0.206610 21 8 0 1.718698 2.317555 0.056123 22 8 0 2.028466 -2.103593 0.161087 23 8 0 2.075452 0.125064 0.256067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266590 0.8805988 0.6754993 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 470.8789460355 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000290 0.000433 -0.002579 Ang= 0.30 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) = -0.470746160086E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530379 0.001697865 0.004766692 2 6 0.016028430 -0.008004133 -0.020537217 3 6 0.005031944 0.005139317 -0.014573739 4 6 -0.000019614 -0.001266044 0.003183144 5 1 -0.000037612 0.000431077 0.001946802 6 1 -0.000127548 -0.000045711 0.000472960 7 1 0.000224931 -0.000961813 0.001283490 8 1 -0.000528471 0.000322631 0.001102048 9 6 -0.014594607 -0.006833337 0.008222604 10 1 -0.000646427 0.000172651 -0.000055089 11 6 -0.008880919 0.009766841 0.003894141 12 1 -0.000443138 -0.000158350 0.000418519 13 1 -0.000148191 -0.000877081 0.000494503 14 1 -0.002415166 0.002355240 0.002639149 15 6 0.004548447 -0.020278997 0.003409453 16 1 -0.001102418 0.000047468 -0.000613206 17 6 0.000127953 0.019468724 0.002832828 18 1 -0.000677913 -0.000582856 -0.000560710 19 6 0.000206391 0.002925522 0.002798378 20 6 0.001129456 -0.002094966 0.000827147 21 8 0.000859261 -0.000811114 -0.001664344 22 8 0.000391161 -0.000290150 -0.000228255 23 8 0.001604428 -0.000122782 -0.000059298 ------------------------------------------------------------------- Cartesian Forces: Max 0.020537217 RMS 0.005962521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014100265 RMS 0.002237141 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05730 0.00543 0.00691 0.00857 0.00988 Eigenvalues --- 0.01072 0.01357 0.01827 0.02040 0.02175 Eigenvalues --- 0.02223 0.02850 0.03403 0.03639 0.03717 Eigenvalues --- 0.03985 0.04645 0.05058 0.05126 0.05353 Eigenvalues --- 0.06691 0.07001 0.07173 0.07710 0.08207 Eigenvalues --- 0.08606 0.08656 0.08779 0.09820 0.10374 Eigenvalues --- 0.11742 0.12791 0.13170 0.14968 0.15801 Eigenvalues --- 0.15862 0.20031 0.22059 0.24962 0.24999 Eigenvalues --- 0.26852 0.28792 0.29491 0.31194 0.31199 Eigenvalues --- 0.31230 0.31236 0.31427 0.32012 0.33169 Eigenvalues --- 0.33241 0.33425 0.33573 0.33815 0.33912 Eigenvalues --- 0.33956 0.33989 0.37306 0.41467 0.43505 Eigenvalues --- 0.49183 0.94871 0.94963 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D70 1 0.62811 0.46572 0.15784 -0.13610 -0.13377 D52 D69 R15 D77 D78 1 -0.13333 -0.13274 -0.12662 0.12559 0.12327 RFO step: Lambda0=2.463565081D-03 Lambda=-5.86937117D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.03817755 RMS(Int)= 0.00096866 Iteration 2 RMS(Cart)= 0.00114326 RMS(Int)= 0.00043990 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00043990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79172 0.00582 0.00000 0.02647 0.02643 2.81815 R2 2.87088 0.00295 0.00000 0.00797 0.00835 2.87923 R3 2.12647 0.00052 0.00000 0.00155 0.00155 2.12803 R4 2.12801 0.00042 0.00000 0.00085 0.00085 2.12885 R5 4.39562 -0.01410 0.00000 -0.17014 -0.17032 4.22530 R6 2.07575 0.00152 0.00000 0.00711 0.00711 2.08287 R7 2.65031 -0.00401 0.00000 -0.00254 -0.00275 2.64756 R8 2.81503 0.00564 0.00000 0.00976 0.01012 2.82515 R9 3.79485 -0.00950 0.00000 0.20416 0.20400 3.99884 R10 2.08514 0.00081 0.00000 -0.00272 -0.00272 2.08243 R11 2.68677 -0.00675 0.00000 -0.02888 -0.02849 2.65827 R12 2.12248 0.00089 0.00000 0.00337 0.00337 2.12584 R13 2.12445 0.00095 0.00000 0.00391 0.00391 2.12836 R14 2.05586 0.00036 0.00000 0.00587 0.00587 2.06173 R15 2.71449 -0.00538 0.00000 -0.03122 -0.03158 2.68291 R16 2.77902 0.00289 0.00000 0.01841 0.01841 2.79743 R17 2.07304 -0.00014 0.00000 -0.00762 -0.00762 2.06542 R18 2.82342 0.00275 0.00000 -0.00389 -0.00377 2.81966 R19 2.07573 0.00097 0.00000 0.00281 0.00281 2.07854 R20 2.59017 0.01338 0.00000 0.03398 0.03417 2.62434 R21 2.07929 0.00044 0.00000 0.00159 0.00159 2.08089 R22 2.31089 -0.00093 0.00000 -0.00158 -0.00158 2.30931 R23 2.67157 0.00021 0.00000 -0.00020 -0.00041 2.67115 R24 2.30755 0.00034 0.00000 0.00050 0.00050 2.30804 R25 2.65100 -0.00004 0.00000 0.00631 0.00618 2.65718 A1 1.98445 -0.00099 0.00000 -0.00214 -0.00193 1.98252 A2 1.90941 0.00079 0.00000 0.00602 0.00616 1.91557 A3 1.88279 0.00058 0.00000 0.00688 0.00661 1.88939 A4 1.91671 -0.00037 0.00000 0.00137 0.00126 1.91797 A5 1.90927 0.00069 0.00000 -0.00245 -0.00248 1.90679 A6 1.85660 -0.00067 0.00000 -0.01023 -0.01021 1.84639 A7 1.66515 0.00133 0.00000 0.03558 0.03586 1.70100 A8 2.05586 -0.00068 0.00000 -0.00945 -0.00961 2.04625 A9 2.10862 0.00094 0.00000 0.00025 -0.00067 2.10795 A10 1.65262 0.00194 0.00000 0.00267 0.00258 1.65520 A11 1.57076 -0.00112 0.00000 0.00667 0.00676 1.57752 A12 2.10113 -0.00068 0.00000 0.00025 0.00015 2.10128 A13 1.79902 0.00033 0.00000 -0.03214 -0.03183 1.76719 A14 2.01616 -0.00068 0.00000 0.01172 0.01046 2.02662 A15 2.05685 0.00155 0.00000 0.02417 0.02234 2.07919 A16 1.71766 0.00189 0.00000 -0.00911 -0.00894 1.70872 A17 1.68584 -0.00165 0.00000 -0.05091 -0.05020 1.63564 A18 2.07509 -0.00119 0.00000 0.01420 0.01237 2.08746 A19 1.98366 -0.00072 0.00000 -0.00099 -0.00034 1.98333 A20 1.90834 -0.00071 0.00000 0.00007 0.00002 1.90836 A21 1.91285 0.00084 0.00000 -0.00117 -0.00156 1.91129 A22 1.92083 0.00096 0.00000 0.01195 0.01153 1.93235 A23 1.87319 0.00013 0.00000 -0.00531 -0.00529 1.86791 A24 1.86074 -0.00047 0.00000 -0.00500 -0.00488 1.85586 A25 1.55355 -0.00143 0.00000 -0.03624 -0.03586 1.51768 A26 1.83612 0.00252 0.00000 0.03599 0.03546 1.87158 A27 1.72932 -0.00022 0.00000 -0.00197 -0.00213 1.72719 A28 2.19650 0.00005 0.00000 -0.00014 0.00013 2.19663 A29 2.12560 -0.00054 0.00000 0.00411 0.00371 2.12931 A30 1.87406 0.00014 0.00000 -0.00127 -0.00108 1.87299 A31 1.89849 0.00148 0.00000 -0.02156 -0.02192 1.87656 A32 1.67707 -0.00117 0.00000 -0.04952 -0.04879 1.62829 A33 1.76636 -0.00016 0.00000 -0.01253 -0.01203 1.75433 A34 2.14654 0.00012 0.00000 0.02907 0.02755 2.17409 A35 1.84361 0.00054 0.00000 0.01261 0.01190 1.85551 A36 2.07568 -0.00074 0.00000 0.01703 0.01513 2.09082 A37 2.08363 0.00130 0.00000 0.00524 0.00452 2.08815 A38 2.06222 -0.00094 0.00000 -0.00079 0.00001 2.06223 A39 2.12598 -0.00046 0.00000 -0.00969 -0.01035 2.11562 A40 2.07093 -0.00125 0.00000 -0.00218 -0.00192 2.06901 A41 2.08276 0.00159 0.00000 0.00470 0.00434 2.08711 A42 2.12082 -0.00040 0.00000 -0.00636 -0.00668 2.11414 A43 2.36113 -0.00007 0.00000 0.00171 0.00101 2.36214 A44 1.90762 0.00041 0.00000 -0.00288 -0.00338 1.90424 A45 2.01319 -0.00028 0.00000 0.00423 0.00353 2.01673 A46 2.34063 -0.00011 0.00000 0.00339 0.00267 2.34330 A47 1.91232 0.00026 0.00000 -0.00302 -0.00325 1.90907 A48 2.03017 -0.00014 0.00000 0.00032 -0.00040 2.02977 A49 1.88578 -0.00134 0.00000 -0.00283 -0.00281 1.88297 D1 -1.15094 0.00213 0.00000 -0.02172 -0.02194 -1.17288 D2 -2.86490 -0.00070 0.00000 -0.04259 -0.04255 -2.90745 D3 0.47629 0.00174 0.00000 0.00758 0.00761 0.48391 D4 0.99885 0.00154 0.00000 -0.01691 -0.01700 0.98185 D5 -0.71511 -0.00129 0.00000 -0.03777 -0.03762 -0.75273 D6 2.62608 0.00115 0.00000 0.01239 0.01255 2.63863 D7 3.01154 0.00148 0.00000 -0.02212 -0.02224 2.98930 D8 1.29758 -0.00135 0.00000 -0.04299 -0.04286 1.25472 D9 -1.64442 0.00109 0.00000 0.00718 0.00731 -1.63711 D10 0.10654 -0.00053 0.00000 -0.02497 -0.02454 0.08200 D11 2.26032 -0.00032 0.00000 -0.01005 -0.00972 2.25060 D12 -1.98911 -0.00082 0.00000 -0.01670 -0.01647 -2.00558 D13 -2.03925 -0.00057 0.00000 -0.03234 -0.03217 -2.07142 D14 0.11453 -0.00037 0.00000 -0.01742 -0.01734 0.09719 D15 2.14828 -0.00087 0.00000 -0.02407 -0.02409 2.12419 D16 2.21243 0.00005 0.00000 -0.01936 -0.01916 2.19327 D17 -1.91697 0.00025 0.00000 -0.00444 -0.00434 -1.92131 D18 0.11678 -0.00024 0.00000 -0.01108 -0.01108 0.10570 D19 -2.99609 -0.00014 0.00000 -0.01856 -0.01895 -3.01504 D20 1.06991 -0.00019 0.00000 -0.01314 -0.01317 1.05674 D21 -0.86576 -0.00096 0.00000 -0.02099 -0.02124 -0.88700 D22 -0.92727 -0.00035 0.00000 -0.02259 -0.02271 -0.94998 D23 3.13872 -0.00040 0.00000 -0.01717 -0.01693 3.12180 D24 1.20305 -0.00116 0.00000 -0.02502 -0.02499 1.17806 D25 1.17582 -0.00104 0.00000 -0.02157 -0.02175 1.15407 D26 -1.04137 -0.00109 0.00000 -0.01615 -0.01597 -1.05734 D27 -2.97704 -0.00185 0.00000 -0.02400 -0.02404 -3.00108 D28 -0.53889 -0.00173 0.00000 -0.00562 -0.00571 -0.54460 D29 2.74169 -0.00119 0.00000 0.02555 0.02539 2.76708 D30 1.14181 -0.00080 0.00000 0.03990 0.04015 1.18196 D31 -1.86080 -0.00025 0.00000 0.07107 0.07125 -1.78955 D32 2.80746 0.00076 0.00000 0.04694 0.04715 2.85461 D33 -0.19514 0.00130 0.00000 0.07811 0.07824 -0.11690 D34 1.17872 -0.00278 0.00000 -0.03963 -0.03940 1.13932 D35 -0.96823 -0.00206 0.00000 -0.04809 -0.04803 -1.01626 D36 -2.98652 -0.00208 0.00000 -0.04545 -0.04527 -3.03179 D37 3.03055 -0.00064 0.00000 -0.06397 -0.06396 2.96658 D38 0.88359 0.00008 0.00000 -0.07244 -0.07259 0.81101 D39 -1.13470 0.00006 0.00000 -0.06980 -0.06983 -1.20453 D40 -0.65096 -0.00160 0.00000 0.03147 0.03188 -0.61908 D41 -2.79791 -0.00088 0.00000 0.02301 0.02325 -2.77466 D42 1.46698 -0.00090 0.00000 0.02564 0.02601 1.49299 D43 -1.08494 0.00011 0.00000 -0.00474 -0.00481 -1.08975 D44 2.96559 -0.00002 0.00000 -0.00349 -0.00420 2.96139 D45 0.85140 0.00114 0.00000 -0.00363 -0.00405 0.84736 D46 3.12517 0.00008 0.00000 -0.00458 -0.00404 3.12113 D47 0.89251 -0.00005 0.00000 -0.00333 -0.00343 0.88908 D48 -1.22168 0.00112 0.00000 -0.00347 -0.00327 -1.22495 D49 1.02059 0.00128 0.00000 -0.00503 -0.00403 1.01656 D50 -1.21207 0.00116 0.00000 -0.00378 -0.00342 -1.21549 D51 2.95693 0.00232 0.00000 -0.00392 -0.00327 2.95367 D52 -2.66012 0.00076 0.00000 -0.06798 -0.06843 -2.72855 D53 0.63988 0.00150 0.00000 -0.03085 -0.03120 0.60868 D54 1.72798 0.00089 0.00000 -0.00726 -0.00720 1.72077 D55 -1.25521 0.00163 0.00000 0.02987 0.03003 -1.22518 D56 -0.07699 -0.00004 0.00000 0.03012 0.03034 -0.04664 D57 -3.06017 0.00070 0.00000 0.06725 0.06757 -2.99260 D58 0.00936 0.00016 0.00000 0.01324 0.01354 0.02291 D59 1.94225 -0.00012 0.00000 -0.05309 -0.05363 1.88862 D60 -1.87478 -0.00050 0.00000 0.03048 0.03078 -1.84400 D61 -1.73662 0.00002 0.00000 0.03220 0.03248 -1.70413 D62 0.19627 -0.00025 0.00000 -0.03413 -0.03470 0.16158 D63 2.66243 -0.00064 0.00000 0.04944 0.04972 2.71215 D64 1.83949 0.00096 0.00000 0.02485 0.02503 1.86452 D65 -2.51080 0.00068 0.00000 -0.04149 -0.04215 -2.55295 D66 -0.04465 0.00030 0.00000 0.04208 0.04226 -0.00238 D67 -1.15309 0.00092 0.00000 -0.05848 -0.05881 -1.21190 D68 1.93054 0.00238 0.00000 0.01342 0.01295 1.94349 D69 0.49631 -0.00104 0.00000 -0.10217 -0.10225 0.39406 D70 -2.70325 0.00042 0.00000 -0.03027 -0.03049 -2.73374 D71 -3.05836 -0.00177 0.00000 -0.09639 -0.09616 3.12866 D72 0.02527 -0.00030 0.00000 -0.02448 -0.02440 0.00087 D73 1.20018 -0.00109 0.00000 0.04361 0.04387 1.24405 D74 -1.92766 -0.00187 0.00000 -0.02275 -0.02256 -1.95022 D75 -3.10490 0.00064 0.00000 0.01943 0.01917 -3.08574 D76 0.05044 -0.00013 0.00000 -0.04693 -0.04727 0.00318 D77 -0.60582 0.00065 0.00000 0.10458 0.10456 -0.50126 D78 2.54952 -0.00012 0.00000 0.03822 0.03813 2.58765 D79 -0.03724 0.00010 0.00000 0.02080 0.02074 -0.01650 D80 2.96221 -0.00030 0.00000 -0.01015 -0.00994 2.95227 D81 -3.01637 0.00069 0.00000 0.05743 0.05714 -2.95923 D82 -0.01693 0.00030 0.00000 0.02647 0.02646 0.00954 D83 0.00676 0.00022 0.00000 -0.00546 -0.00562 0.00114 D84 3.10323 0.00137 0.00000 0.05048 0.05025 -3.12971 D85 -0.03539 0.00002 0.00000 0.03284 0.03274 -0.00265 D86 3.11722 -0.00061 0.00000 -0.02036 -0.02035 3.09687 Item Value Threshold Converged? Maximum Force 0.014100 0.000450 NO RMS Force 0.002237 0.000300 NO Maximum Displacement 0.149431 0.001800 NO RMS Displacement 0.038550 0.001200 NO Predicted change in Energy=-2.206288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981523 0.742929 1.462560 2 6 0 -1.442614 1.362695 0.186918 3 6 0 -1.360859 -1.357121 0.110212 4 6 0 -0.995114 -0.780468 1.440152 5 1 0 0.051830 1.113221 1.713904 6 1 0 -1.648610 1.108143 2.293648 7 1 0 0.005186 -1.167018 1.779986 8 1 0 -1.750863 -1.160839 2.183568 9 6 0 0.264272 0.695086 -1.093801 10 1 0 -0.156563 1.322749 -1.880734 11 6 0 0.272325 -0.724531 -1.077393 12 1 0 -0.015625 -1.356080 -1.921682 13 1 0 -1.218498 -2.443981 -0.002979 14 1 0 -1.246934 2.438599 0.049090 15 6 0 -2.313673 -0.694585 -0.684765 16 1 0 -2.876689 -1.258755 -1.442749 17 6 0 -2.344875 0.693374 -0.650231 18 1 0 -2.941737 1.267631 -1.375858 19 6 0 1.384801 1.151899 -0.241078 20 6 0 1.414715 -1.127120 -0.206059 21 8 0 1.841731 2.237017 0.086177 22 8 0 1.906379 -2.198327 0.114112 23 8 0 2.058805 0.024210 0.280512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491301 0.000000 3 C 2.526450 2.722126 0.000000 4 C 1.523622 2.522697 1.495005 0.000000 5 H 1.126103 2.151113 3.266513 2.181075 0.000000 6 H 1.126541 2.132028 3.305710 2.173100 1.796560 7 H 2.173074 3.321662 2.165725 1.124948 2.281673 8 H 2.176251 3.232623 2.118828 1.126280 2.939666 9 C 2.844165 2.235934 2.881363 3.191274 2.846608 10 H 3.492043 2.435304 3.549071 4.019325 3.606765 11 C 3.190131 2.982618 2.116097 2.819142 3.349223 12 H 4.097790 3.724812 2.436852 3.548613 4.395393 13 H 3.515730 3.817993 1.101972 2.213551 4.149110 14 H 2.223429 1.102205 3.797921 3.515801 2.492994 15 C 2.907245 2.398119 1.406698 2.502248 3.823268 16 H 4.004899 3.403585 2.172350 3.475659 4.915990 17 C 2.514970 1.401030 2.398143 2.892018 3.392581 18 H 3.489179 2.167643 3.405423 3.989231 4.304872 19 C 2.944338 2.867383 3.735938 3.496365 2.366488 20 C 3.467467 3.810241 2.802987 2.938954 3.250053 21 O 3.478145 3.400222 4.814041 4.357310 2.667613 22 O 4.336966 4.888960 3.373794 3.491041 4.118863 23 O 3.340268 3.749698 3.692043 3.364326 2.696017 6 7 8 9 10 6 H 0.000000 7 H 2.859239 0.000000 8 H 2.273951 1.801839 0.000000 9 C 3.912102 3.434124 4.271577 0.000000 10 H 4.438212 4.430121 5.022804 1.091021 0.000000 11 C 4.290991 2.903752 3.862321 1.419734 2.240682 12 H 5.148596 3.706551 4.461193 2.229576 2.682846 13 H 4.251715 2.511375 2.590532 3.638989 4.340729 14 H 2.639981 4.190976 4.214961 2.574836 2.481582 15 C 3.544443 3.416914 2.959980 2.957075 3.186393 16 H 4.590321 4.324308 3.798322 3.715494 3.775590 17 C 3.053398 3.858731 3.438222 2.646584 2.588235 18 H 3.893955 4.956937 4.470477 3.268923 2.831101 19 C 3.953269 3.371263 4.589123 1.480337 2.256870 20 C 4.541904 2.435721 3.966401 2.330673 3.357872 21 O 4.281328 4.222480 5.371332 2.501655 2.949204 22 O 5.321754 2.730067 4.328331 3.539408 4.542369 23 O 4.355750 2.807988 4.420355 2.357787 3.356344 11 12 13 14 15 11 C 0.000000 12 H 1.092974 0.000000 13 H 2.516630 2.512340 0.000000 14 H 3.685444 4.449679 4.882940 0.000000 15 C 2.615805 2.692315 2.173621 3.390179 0.000000 16 H 3.214836 2.902505 2.495455 4.307216 1.099916 17 C 3.007101 3.352947 3.395682 2.177231 1.388738 18 H 3.793150 3.967860 4.316297 2.504795 2.173101 19 C 2.336239 3.327998 4.445696 2.943777 4.157531 20 C 1.492097 2.245363 2.951131 4.456885 3.783797 21 O 3.547914 4.515707 5.593272 3.095459 5.143542 22 O 2.502377 2.923685 3.136704 5.607913 4.550635 23 O 2.365594 3.325375 4.112549 4.100091 4.535085 16 17 18 19 20 16 H 0.000000 17 C 2.172951 0.000000 18 H 2.528109 1.101159 0.000000 19 C 5.041385 3.779965 4.474377 0.000000 20 C 4.467983 4.200714 5.107048 2.279484 0.000000 21 O 6.068074 4.522478 5.094980 1.222032 3.403698 22 O 5.117065 5.198010 6.143054 3.409137 1.221363 23 O 5.382819 4.550436 5.412494 1.413513 1.406117 21 22 23 21 O 0.000000 22 O 4.435903 0.000000 23 O 2.231905 2.233964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966240 0.733544 1.455209 2 6 0 -1.436164 1.346018 0.179269 3 6 0 -1.325029 -1.372883 0.107178 4 6 0 -0.963337 -0.789947 1.435487 5 1 0 0.063453 1.115468 1.704156 6 1 0 -1.635859 1.092967 2.286786 7 1 0 0.041667 -1.165022 1.774302 8 1 0 -1.713668 -1.177182 2.180845 9 6 0 0.275718 0.694704 -1.103170 10 1 0 -0.153220 1.316374 -1.890486 11 6 0 0.299203 -0.724710 -1.084295 12 1 0 0.016710 -1.360836 -1.926990 13 1 0 -1.171073 -2.458333 -0.004355 14 1 0 -1.252403 2.423736 0.039229 15 6 0 -2.286306 -0.722127 -0.687341 16 1 0 -2.844436 -1.293710 -1.443383 17 6 0 -2.332510 0.665470 -0.655180 18 1 0 -2.936783 1.231937 -1.380798 19 6 0 1.392650 1.165151 -0.253146 20 6 0 1.447352 -1.113343 -0.214195 21 8 0 1.838326 2.255739 0.071438 22 8 0 1.951146 -2.178586 0.107015 23 8 0 2.079725 0.045764 0.269273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178073 0.8775227 0.6738444 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 470.2209565701 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.009227 0.002180 0.022232 Ang= -2.77 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) = -0.489289973353E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.002438221 0.001684470 -0.002262643 2 6 0.003838049 -0.009576144 -0.007443585 3 6 -0.002820944 0.005784053 -0.002729615 4 6 -0.000798705 -0.000280431 -0.002593648 5 1 -0.000970661 -0.000172586 0.000357843 6 1 -0.000545771 -0.000195873 -0.001289407 7 1 -0.000797348 -0.000659423 -0.001131294 8 1 0.000148808 0.000729922 -0.000065099 9 6 -0.004753590 -0.006093158 0.002331916 10 1 0.002341850 0.000213674 -0.000640854 11 6 0.000080150 0.009533901 0.002214183 12 1 -0.001934541 -0.001281428 0.000937266 13 1 0.000765774 -0.000087141 0.000561433 14 1 -0.002514065 -0.000222105 0.003050060 15 6 0.006625357 -0.009012794 0.003932458 16 1 -0.001313890 0.001010916 0.000635181 17 6 0.004138630 0.010872252 0.006183319 18 1 -0.000336718 -0.001432198 0.000480824 19 6 0.003171408 0.001558448 -0.000482351 20 6 0.003022490 -0.002619952 -0.003641141 21 8 -0.001488351 -0.001615213 -0.000564483 22 8 -0.001403146 0.001195127 0.001327168 23 8 -0.002016566 0.000665682 0.000832469 ------------------------------------------------------------------- Cartesian Forces: Max 0.010872252 RMS 0.003415638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009394321 RMS 0.001418548 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06121 0.00374 0.00687 0.00846 0.01009 Eigenvalues --- 0.01208 0.01506 0.01879 0.02045 0.02156 Eigenvalues --- 0.02249 0.02809 0.03259 0.03555 0.03671 Eigenvalues --- 0.04050 0.04803 0.05071 0.05145 0.05363 Eigenvalues --- 0.06951 0.07215 0.07330 0.07721 0.08221 Eigenvalues --- 0.08652 0.08664 0.08955 0.09746 0.10421 Eigenvalues --- 0.11840 0.12819 0.13044 0.14847 0.15711 Eigenvalues --- 0.15794 0.20082 0.22084 0.24968 0.25003 Eigenvalues --- 0.26988 0.28713 0.29511 0.31195 0.31201 Eigenvalues --- 0.31232 0.31239 0.31431 0.32150 0.33168 Eigenvalues --- 0.33231 0.33430 0.33575 0.33868 0.33913 Eigenvalues --- 0.33959 0.33990 0.37509 0.41508 0.43499 Eigenvalues --- 0.49105 0.94875 0.94966 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 R15 1 -0.64000 -0.44326 -0.15412 0.14535 0.13620 D78 D70 D69 D52 D77 1 -0.13609 0.13575 0.13293 0.13282 -0.13032 RFO step: Lambda0=3.124384233D-06 Lambda=-3.11044291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03202801 RMS(Int)= 0.00138931 Iteration 2 RMS(Cart)= 0.00165748 RMS(Int)= 0.00071958 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00071958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81815 -0.00505 0.00000 -0.01675 -0.01644 2.80171 R2 2.87923 -0.00171 0.00000 -0.01177 -0.01157 2.86766 R3 2.12803 -0.00087 0.00000 -0.00513 -0.00513 2.12290 R4 2.12885 -0.00069 0.00000 -0.00511 -0.00511 2.12375 R5 4.22530 -0.00153 0.00000 -0.21151 -0.21153 4.01378 R6 2.08287 -0.00104 0.00000 -0.00401 -0.00401 2.07886 R7 2.64756 -0.00939 0.00000 -0.01565 -0.01502 2.63254 R8 2.82515 -0.00463 0.00000 -0.02733 -0.02746 2.79769 R9 3.99884 -0.00195 0.00000 0.12546 0.12513 4.12397 R10 2.08243 0.00013 0.00000 -0.00317 -0.00317 2.07925 R11 2.65827 -0.00842 0.00000 -0.02322 -0.02349 2.63478 R12 2.12584 -0.00082 0.00000 -0.00424 -0.00424 2.12161 R13 2.12836 -0.00039 0.00000 -0.00268 -0.00268 2.12568 R14 2.06173 -0.00032 0.00000 0.00429 0.00429 2.06602 R15 2.68291 -0.00548 0.00000 -0.00852 -0.00894 2.67397 R16 2.79743 0.00007 0.00000 0.01099 0.01060 2.80803 R17 2.06542 0.00053 0.00000 -0.00140 -0.00140 2.06402 R18 2.81966 0.00022 0.00000 -0.01118 -0.01071 2.80894 R19 2.07854 -0.00028 0.00000 -0.00230 -0.00230 2.07624 R20 2.62434 0.00324 0.00000 -0.00284 -0.00247 2.62187 R21 2.08089 -0.00088 0.00000 -0.00489 -0.00489 2.07600 R22 2.30931 -0.00214 0.00000 -0.00399 -0.00399 2.30532 R23 2.67115 -0.00138 0.00000 -0.00796 -0.00833 2.66283 R24 2.30804 -0.00127 0.00000 -0.00196 -0.00196 2.30608 R25 2.65718 -0.00039 0.00000 0.00394 0.00407 2.66124 A1 1.98252 0.00002 0.00000 -0.00155 -0.00086 1.98166 A2 1.91557 -0.00001 0.00000 0.00209 0.00181 1.91738 A3 1.88939 -0.00034 0.00000 -0.00783 -0.00798 1.88141 A4 1.91797 0.00003 0.00000 0.00208 0.00178 1.91976 A5 1.90679 0.00016 0.00000 0.00022 0.00007 1.90687 A6 1.84639 0.00015 0.00000 0.00534 0.00545 1.85184 A7 1.70100 0.00054 0.00000 0.04991 0.05068 1.75169 A8 2.04625 -0.00068 0.00000 -0.01897 -0.02280 2.02345 A9 2.10795 -0.00003 0.00000 -0.01817 -0.02182 2.08613 A10 1.65520 0.00101 0.00000 0.04301 0.04322 1.69842 A11 1.57752 0.00057 0.00000 0.05014 0.05078 1.62830 A12 2.10128 0.00019 0.00000 0.00128 -0.00320 2.09807 A13 1.76719 0.00011 0.00000 -0.03011 -0.02984 1.73735 A14 2.02662 -0.00027 0.00000 0.00391 0.00334 2.02996 A15 2.07919 -0.00024 0.00000 0.00405 0.00278 2.08197 A16 1.70872 0.00024 0.00000 -0.01227 -0.01227 1.69645 A17 1.63564 0.00010 0.00000 -0.01483 -0.01472 1.62092 A18 2.08746 0.00032 0.00000 0.01777 0.01766 2.10512 A19 1.98333 -0.00017 0.00000 -0.00247 -0.00227 1.98106 A20 1.90836 0.00060 0.00000 0.01384 0.01376 1.92213 A21 1.91129 -0.00013 0.00000 -0.00682 -0.00689 1.90440 A22 1.93235 -0.00049 0.00000 -0.00942 -0.00942 1.92294 A23 1.86791 0.00008 0.00000 -0.00069 -0.00085 1.86706 A24 1.85586 0.00011 0.00000 0.00566 0.00570 1.86156 A25 1.51768 0.00083 0.00000 0.04328 0.04357 1.56125 A26 1.87158 -0.00071 0.00000 0.01259 0.01222 1.88380 A27 1.72719 0.00002 0.00000 0.00947 0.00993 1.73712 A28 2.19663 0.00026 0.00000 -0.00685 -0.00801 2.18862 A29 2.12931 -0.00100 0.00000 -0.01774 -0.01855 2.11075 A30 1.87299 0.00058 0.00000 -0.00573 -0.00650 1.86649 A31 1.87656 0.00086 0.00000 -0.01258 -0.01323 1.86334 A32 1.62829 -0.00114 0.00000 -0.04856 -0.04789 1.58040 A33 1.75433 -0.00038 0.00000 -0.00725 -0.00677 1.74756 A34 2.17409 0.00035 0.00000 0.02193 0.02072 2.19481 A35 1.85551 0.00057 0.00000 0.00900 0.00871 1.86422 A36 2.09082 -0.00052 0.00000 0.01182 0.01045 2.10127 A37 2.08815 0.00147 0.00000 0.01182 0.01183 2.09999 A38 2.06223 -0.00020 0.00000 -0.00092 -0.00086 2.06137 A39 2.11562 -0.00118 0.00000 -0.00795 -0.00810 2.10752 A40 2.06901 -0.00015 0.00000 -0.00873 -0.00775 2.06126 A41 2.08711 0.00130 0.00000 0.00954 0.00890 2.09601 A42 2.11414 -0.00111 0.00000 -0.00291 -0.00332 2.11082 A43 2.36214 -0.00063 0.00000 -0.00670 -0.00651 2.35563 A44 1.90424 -0.00013 0.00000 -0.00146 -0.00308 1.90116 A45 2.01673 0.00077 0.00000 0.00875 0.00890 2.02563 A46 2.34330 0.00068 0.00000 0.00891 0.00762 2.35092 A47 1.90907 -0.00048 0.00000 -0.00411 -0.00525 1.90381 A48 2.02977 -0.00014 0.00000 -0.00087 -0.00212 2.02765 A49 1.88297 -0.00055 0.00000 0.00222 0.00118 1.88414 D1 -1.17288 0.00018 0.00000 -0.01299 -0.01299 -1.18587 D2 -2.90745 -0.00111 0.00000 -0.08526 -0.08419 -2.99164 D3 0.48391 0.00117 0.00000 0.07316 0.07259 0.55650 D4 0.98185 0.00022 0.00000 -0.00980 -0.00990 0.97195 D5 -0.75273 -0.00108 0.00000 -0.08207 -0.08109 -0.83382 D6 2.63863 0.00121 0.00000 0.07635 0.07569 2.71432 D7 2.98930 0.00020 0.00000 -0.00666 -0.00687 2.98243 D8 1.25472 -0.00109 0.00000 -0.07893 -0.07807 1.17665 D9 -1.63711 0.00119 0.00000 0.07949 0.07871 -1.55839 D10 0.08200 -0.00028 0.00000 -0.04327 -0.04345 0.03855 D11 2.25060 -0.00058 0.00000 -0.04675 -0.04686 2.20375 D12 -2.00558 -0.00017 0.00000 -0.03596 -0.03610 -2.04168 D13 -2.07142 -0.00029 0.00000 -0.04646 -0.04656 -2.11798 D14 0.09719 -0.00059 0.00000 -0.04995 -0.04996 0.04722 D15 2.12419 -0.00019 0.00000 -0.03915 -0.03921 2.08498 D16 2.19327 -0.00058 0.00000 -0.05417 -0.05417 2.13911 D17 -1.92131 -0.00088 0.00000 -0.05766 -0.05757 -1.97888 D18 0.10570 -0.00047 0.00000 -0.04686 -0.04682 0.05888 D19 -3.01504 0.00031 0.00000 -0.00932 -0.00892 -3.02396 D20 1.05674 -0.00014 0.00000 -0.01917 -0.01906 1.03768 D21 -0.88700 -0.00058 0.00000 -0.02034 -0.01964 -0.90664 D22 -0.94998 -0.00010 0.00000 -0.01204 -0.01194 -0.96192 D23 3.12180 -0.00055 0.00000 -0.02189 -0.02209 3.09971 D24 1.17806 -0.00098 0.00000 -0.02306 -0.02266 1.15539 D25 1.15407 0.00021 0.00000 -0.00315 -0.00356 1.15051 D26 -1.05734 -0.00024 0.00000 -0.01299 -0.01370 -1.07104 D27 -3.00108 -0.00068 0.00000 -0.01417 -0.01428 -3.01536 D28 -0.54460 -0.00115 0.00000 -0.07085 -0.07037 -0.61497 D29 2.76708 -0.00126 0.00000 -0.05684 -0.05639 2.71069 D30 1.18196 -0.00018 0.00000 0.01592 0.01593 1.19789 D31 -1.78955 -0.00029 0.00000 0.02992 0.02991 -1.75964 D32 2.85461 0.00134 0.00000 0.09555 0.09612 2.95073 D33 -0.11690 0.00123 0.00000 0.10955 0.11010 -0.00680 D34 1.13932 -0.00027 0.00000 -0.02236 -0.02237 1.11695 D35 -1.01626 -0.00056 0.00000 -0.03150 -0.03155 -1.04781 D36 -3.03179 -0.00048 0.00000 -0.03295 -0.03297 -3.06476 D37 2.96658 -0.00002 0.00000 -0.05215 -0.05202 2.91456 D38 0.81101 -0.00031 0.00000 -0.06129 -0.06120 0.74981 D39 -1.20453 -0.00023 0.00000 -0.06274 -0.06262 -1.26715 D40 -0.61908 -0.00038 0.00000 0.01218 0.01209 -0.60699 D41 -2.77466 -0.00066 0.00000 0.00305 0.00291 -2.77175 D42 1.49299 -0.00059 0.00000 0.00160 0.00150 1.49448 D43 -1.08975 0.00001 0.00000 -0.01288 -0.01257 -1.10233 D44 2.96139 -0.00014 0.00000 -0.01132 -0.01135 2.95003 D45 0.84736 0.00075 0.00000 -0.01001 -0.00993 0.83743 D46 3.12113 0.00019 0.00000 -0.00524 -0.00514 3.11598 D47 0.88908 0.00004 0.00000 -0.00367 -0.00392 0.88516 D48 -1.22495 0.00093 0.00000 -0.00237 -0.00250 -1.22745 D49 1.01656 -0.00019 0.00000 -0.01851 -0.01856 0.99800 D50 -1.21549 -0.00034 0.00000 -0.01694 -0.01734 -1.23283 D51 2.95367 0.00055 0.00000 -0.01564 -0.01592 2.93775 D52 -2.72855 0.00082 0.00000 0.00785 0.00811 -2.72043 D53 0.60868 0.00043 0.00000 -0.00779 -0.00791 0.60078 D54 1.72077 0.00069 0.00000 0.05088 0.05095 1.77172 D55 -1.22518 0.00030 0.00000 0.03524 0.03493 -1.19026 D56 -0.04664 0.00030 0.00000 0.07075 0.07116 0.02452 D57 -2.99260 -0.00009 0.00000 0.05511 0.05514 -2.93745 D58 0.02291 0.00009 0.00000 0.01938 0.01942 0.04232 D59 1.88862 -0.00054 0.00000 -0.04358 -0.04424 1.84438 D60 -1.84400 -0.00006 0.00000 0.02881 0.02876 -1.81523 D61 -1.70413 -0.00054 0.00000 -0.04403 -0.04378 -1.74792 D62 0.16158 -0.00118 0.00000 -0.10699 -0.10744 0.05414 D63 2.71215 -0.00070 0.00000 -0.03460 -0.03443 2.67771 D64 1.86452 0.00007 0.00000 0.03285 0.03291 1.89743 D65 -2.55295 -0.00057 0.00000 -0.03011 -0.03075 -2.58370 D66 -0.00238 -0.00009 0.00000 0.04228 0.04226 0.03987 D67 -1.21190 -0.00022 0.00000 -0.01116 -0.01144 -1.22334 D68 1.94349 -0.00095 0.00000 -0.07035 -0.07062 1.87288 D69 0.39406 0.00061 0.00000 0.04325 0.04285 0.43691 D70 -2.73374 -0.00012 0.00000 -0.01594 -0.01632 -2.75006 D71 3.12866 0.00038 0.00000 -0.02693 -0.02674 3.10192 D72 0.00087 -0.00035 0.00000 -0.08611 -0.08592 -0.08505 D73 1.24405 -0.00182 0.00000 -0.07035 -0.07007 1.17398 D74 -1.95022 -0.00046 0.00000 0.02858 0.02891 -1.92132 D75 -3.08574 -0.00085 0.00000 -0.08402 -0.08441 3.11304 D76 0.00318 0.00050 0.00000 0.01491 0.01457 0.01775 D77 -0.50126 -0.00008 0.00000 -0.01162 -0.01191 -0.51317 D78 2.58765 0.00128 0.00000 0.08731 0.08707 2.67472 D79 -0.01650 0.00029 0.00000 0.03897 0.03948 0.02298 D80 2.95227 0.00065 0.00000 0.02598 0.02661 2.97888 D81 -2.95923 -0.00042 0.00000 0.02073 0.02104 -2.93819 D82 0.00954 -0.00006 0.00000 0.00775 0.00817 0.01771 D83 0.00114 0.00066 0.00000 0.09514 0.09500 0.09614 D84 -3.12971 0.00011 0.00000 0.04915 0.04852 -3.08119 D85 -0.00265 -0.00072 0.00000 -0.06860 -0.06853 -0.07118 D86 3.09687 0.00039 0.00000 0.01077 0.01021 3.10708 Item Value Threshold Converged? Maximum Force 0.009394 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.144166 0.001800 NO RMS Displacement 0.032525 0.001200 NO Predicted change in Energy=-1.998973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959077 0.714606 1.438170 2 6 0 -1.366324 1.324537 0.149669 3 6 0 -1.395093 -1.375840 0.124141 4 6 0 -1.003622 -0.802228 1.431626 5 1 0 0.069794 1.067460 1.719099 6 1 0 -1.650002 1.102240 2.235275 7 1 0 -0.013162 -1.219262 1.756498 8 1 0 -1.763132 -1.151674 2.184189 9 6 0 0.248365 0.715588 -1.088609 10 1 0 -0.149897 1.336624 -1.895444 11 6 0 0.289406 -0.698820 -1.086890 12 1 0 -0.026013 -1.347426 -1.907131 13 1 0 -1.230963 -2.456353 -0.003126 14 1 0 -1.209773 2.409750 0.060293 15 6 0 -2.324806 -0.700966 -0.665894 16 1 0 -2.920985 -1.247180 -1.409778 17 6 0 -2.318977 0.686238 -0.641346 18 1 0 -2.922063 1.266298 -1.353156 19 6 0 1.386848 1.182822 -0.255791 20 6 0 1.419928 -1.095045 -0.206895 21 8 0 1.840011 2.273018 0.051335 22 8 0 1.884467 -2.159845 0.166728 23 8 0 2.020936 0.064185 0.320549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482599 0.000000 3 C 2.507338 2.700650 0.000000 4 C 1.517502 2.509600 1.480472 0.000000 5 H 1.123389 2.142809 3.264888 2.174993 0.000000 6 H 1.123839 2.116516 3.265385 2.165792 1.795925 7 H 2.176220 3.299069 2.144490 1.122706 2.288532 8 H 2.164728 3.229295 2.104637 1.124864 2.915558 9 C 2.800452 2.123999 2.923318 3.197314 2.835300 10 H 3.486354 2.379565 3.603707 4.046348 3.631203 11 C 3.151573 2.892144 2.182313 2.832938 3.322883 12 H 4.039013 3.628533 2.449746 3.521400 4.357798 13 H 3.493742 3.786396 1.100293 2.201438 4.132225 14 H 2.198842 1.100083 3.790660 3.498550 2.488106 15 C 2.880302 2.384637 1.394265 2.481002 3.814397 16 H 3.975989 3.385642 2.167442 3.456564 4.908379 17 C 2.484858 1.393082 2.385728 2.871045 3.379831 18 H 3.456758 2.163839 3.390418 3.964117 4.292958 19 C 2.931227 2.786474 3.798723 3.535837 2.376579 20 C 3.411853 3.707387 2.848294 2.940083 3.195112 21 O 3.490968 3.345127 4.877024 4.410056 2.714494 22 O 4.238488 4.765381 3.372239 3.432805 4.014772 23 O 3.248477 3.618178 3.712344 3.336632 2.601818 6 7 8 9 10 6 H 0.000000 7 H 2.880598 0.000000 8 H 2.257329 1.802743 0.000000 9 C 3.847272 3.450605 4.271298 0.000000 10 H 4.400919 4.459589 5.043566 1.093290 0.000000 11 C 4.247576 2.906418 3.888180 1.415005 2.233782 12 H 5.079147 3.665893 4.449135 2.236356 2.686934 13 H 4.224881 2.471783 2.601872 3.664409 4.374500 14 H 2.575641 4.180755 4.183405 2.513230 2.469786 15 C 3.481909 3.388260 2.939657 2.967579 3.223941 16 H 4.519024 4.299013 3.777081 3.741709 3.819796 17 C 2.982538 3.833715 3.416216 2.606176 2.588566 18 H 3.810759 4.930483 4.438751 3.228759 2.825585 19 C 3.928659 3.432105 4.617980 1.485947 2.252488 20 C 4.496302 2.433945 3.981502 2.329886 3.350905 21 O 4.280246 4.305561 5.409271 2.501679 2.937094 22 O 5.235701 2.648219 4.288536 3.538476 4.540539 23 O 4.268433 2.801203 4.389832 2.356281 3.352946 11 12 13 14 15 11 C 0.000000 12 H 1.092234 0.000000 13 H 2.564174 2.511346 0.000000 14 H 3.636863 4.403228 4.866562 0.000000 15 C 2.647895 2.691288 2.171896 3.383371 0.000000 16 H 3.272852 2.939093 2.509371 4.296800 1.098700 17 C 2.986730 3.315974 3.386292 2.166362 1.387433 18 H 3.774404 3.940248 4.305871 2.497450 2.167758 19 C 2.331455 3.335455 4.490030 2.889238 4.182489 20 C 1.486427 2.246163 2.986956 4.389795 3.793285 21 O 3.540023 4.519431 5.639220 3.052861 5.167659 22 O 2.500074 2.934425 3.134115 5.519678 4.532060 23 O 2.358232 3.338444 4.127072 4.000861 4.521504 16 17 18 19 20 16 H 0.000000 17 C 2.165873 0.000000 18 H 2.514116 1.098570 0.000000 19 C 5.078781 3.758774 4.447234 0.000000 20 C 4.507061 4.164268 5.073731 2.278632 0.000000 21 O 6.098666 4.504982 5.065909 1.219923 3.403969 22 O 5.139134 5.140245 6.095182 3.405815 1.220324 23 O 5.397804 4.488545 5.355334 1.409108 1.408269 21 22 23 21 O 0.000000 22 O 4.434588 0.000000 23 O 2.232522 2.233516 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892727 0.703147 1.458383 2 6 0 -1.274661 1.376992 0.194199 3 6 0 -1.442976 -1.315870 0.077246 4 6 0 -1.015577 -0.808272 1.400678 5 1 0 0.154447 0.992787 1.743931 6 1 0 -1.558537 1.098275 2.272990 7 1 0 -0.046291 -1.286579 1.704284 8 1 0 -1.788176 -1.143763 2.146235 9 6 0 0.299934 0.728571 -1.075279 10 1 0 -0.069937 1.396540 -1.857772 11 6 0 0.267886 -0.685304 -1.121848 12 1 0 -0.084889 -1.288353 -1.961405 13 1 0 -1.335532 -2.398401 -0.087760 14 1 0 -1.062746 2.455140 0.140612 15 6 0 -2.340713 -0.567408 -0.682917 16 1 0 -2.968183 -1.056436 -1.440728 17 6 0 -2.263126 0.816004 -0.611349 18 1 0 -2.839164 1.450355 -1.298833 19 6 0 1.465362 1.107831 -0.235057 20 6 0 1.381022 -1.169059 -0.263724 21 8 0 1.975820 2.162117 0.105717 22 8 0 1.791899 -2.268514 0.070294 23 8 0 2.043840 -0.061022 0.298546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259956 0.8888358 0.6800599 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 471.6220691198 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 -0.015171 -0.001112 0.029078 Ang= -3.76 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) = -0.495682011248E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.002491948 0.001315697 0.005816755 2 6 0.005106629 0.004655468 -0.000832910 3 6 0.005784139 -0.002570861 -0.006818659 4 6 0.001167304 -0.001275160 0.005620400 5 1 0.000862561 0.000187902 0.001397859 6 1 -0.001233930 0.000473043 0.001065877 7 1 0.000971961 -0.000304316 0.000926472 8 1 -0.000309642 -0.000546062 0.001757497 9 6 -0.002733582 0.001070061 -0.002528328 10 1 0.002672764 -0.000027079 -0.001793016 11 6 -0.003163396 -0.001429670 0.001657155 12 1 -0.000909424 -0.000070474 0.000511273 13 1 -0.000178141 -0.001418074 -0.000057459 14 1 -0.000104414 0.002537672 0.000366629 15 6 -0.002781361 -0.005023882 -0.004320389 16 1 -0.001487928 -0.000173105 -0.000171542 17 6 -0.005882216 0.002877975 -0.005459005 18 1 -0.001527115 -0.000067287 -0.000691380 19 6 -0.002527691 -0.000143500 0.004569457 20 6 -0.003732955 -0.000849616 0.002453370 21 8 0.001132032 0.001414929 -0.000729221 22 8 0.001709521 -0.000971355 -0.000440181 23 8 0.004672937 0.000337696 -0.002300655 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818659 RMS 0.002650512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009795602 RMS 0.001691565 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06252 0.00353 0.00741 0.00891 0.00987 Eigenvalues --- 0.01205 0.01812 0.01889 0.02045 0.02165 Eigenvalues --- 0.02259 0.02876 0.03238 0.03531 0.03683 Eigenvalues --- 0.04068 0.04897 0.05072 0.05115 0.05393 Eigenvalues --- 0.06998 0.07219 0.07400 0.07468 0.08200 Eigenvalues --- 0.08636 0.08658 0.09036 0.09674 0.10313 Eigenvalues --- 0.11761 0.12673 0.12902 0.14794 0.15722 Eigenvalues --- 0.15776 0.20039 0.22095 0.24977 0.24981 Eigenvalues --- 0.27017 0.28794 0.29479 0.31195 0.31206 Eigenvalues --- 0.31232 0.31247 0.31423 0.32313 0.33165 Eigenvalues --- 0.33222 0.33444 0.33576 0.33809 0.33911 Eigenvalues --- 0.33962 0.33993 0.38516 0.41542 0.43479 Eigenvalues --- 0.49112 0.94881 0.94973 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D69 R15 1 0.59172 0.50050 0.16296 -0.14222 -0.13677 D65 D70 D52 D77 D29 1 -0.13629 -0.13336 -0.13274 0.12908 0.12401 RFO step: Lambda0=4.258138856D-04 Lambda=-1.99020627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01777711 RMS(Int)= 0.00032382 Iteration 2 RMS(Cart)= 0.00025310 RMS(Int)= 0.00018767 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80171 0.00851 0.00000 0.01988 0.01986 2.82157 R2 2.86766 0.00459 0.00000 0.01277 0.01275 2.88041 R3 2.12290 0.00120 0.00000 0.00313 0.00313 2.12603 R4 2.12375 0.00168 0.00000 0.00487 0.00487 2.12862 R5 4.01378 0.00115 0.00000 0.04387 0.04389 4.05767 R6 2.07886 0.00246 0.00000 0.00559 0.00559 2.08445 R7 2.63254 0.00980 0.00000 0.01511 0.01514 2.64768 R8 2.79769 0.00911 0.00000 0.02048 0.02048 2.81816 R9 4.12397 -0.00342 0.00000 0.04541 0.04538 4.16936 R10 2.07925 0.00137 0.00000 0.00265 0.00265 2.08190 R11 2.63478 0.00588 0.00000 0.00395 0.00395 2.63873 R12 2.12161 0.00124 0.00000 0.00326 0.00326 2.12487 R13 2.12568 0.00155 0.00000 0.00474 0.00474 2.13043 R14 2.06602 0.00033 0.00000 -0.00043 -0.00043 2.06559 R15 2.67397 0.00297 0.00000 -0.00706 -0.00703 2.66694 R16 2.80803 0.00197 0.00000 0.00490 0.00502 2.81305 R17 2.06402 -0.00008 0.00000 -0.00173 -0.00173 2.06229 R18 2.80894 0.00131 0.00000 0.00069 0.00059 2.80953 R19 2.07624 0.00101 0.00000 0.00282 0.00282 2.07906 R20 2.62187 0.00587 0.00000 0.01640 0.01642 2.63829 R21 2.07600 0.00125 0.00000 0.00318 0.00318 2.07918 R22 2.30532 0.00150 0.00000 0.00122 0.00122 2.30654 R23 2.66283 0.00101 0.00000 0.00265 0.00269 2.66551 R24 2.30608 0.00136 0.00000 0.00126 0.00126 2.30734 R25 2.66124 0.00179 0.00000 0.00419 0.00410 2.66534 A1 1.98166 -0.00053 0.00000 -0.00072 -0.00081 1.98085 A2 1.91738 0.00076 0.00000 0.01077 0.01082 1.92821 A3 1.88141 0.00008 0.00000 -0.00684 -0.00685 1.87456 A4 1.91976 -0.00052 0.00000 -0.00095 -0.00097 1.91879 A5 1.90687 0.00049 0.00000 -0.00124 -0.00122 1.90564 A6 1.85184 -0.00025 0.00000 -0.00126 -0.00125 1.85058 A7 1.75169 0.00012 0.00000 0.00437 0.00439 1.75608 A8 2.02345 -0.00051 0.00000 -0.00687 -0.00690 2.01655 A9 2.08613 0.00061 0.00000 0.00189 0.00186 2.08799 A10 1.69842 0.00112 0.00000 0.01178 0.01179 1.71021 A11 1.62830 -0.00098 0.00000 -0.00584 -0.00583 1.62247 A12 2.09807 -0.00020 0.00000 0.00095 0.00095 2.09903 A13 1.73735 0.00005 0.00000 -0.00791 -0.00787 1.72948 A14 2.02996 -0.00036 0.00000 0.00005 -0.00017 2.02979 A15 2.08197 0.00106 0.00000 0.01030 0.01015 2.09212 A16 1.69645 0.00050 0.00000 -0.01327 -0.01326 1.68319 A17 1.62092 -0.00015 0.00000 -0.01088 -0.01083 1.61009 A18 2.10512 -0.00086 0.00000 0.00205 0.00182 2.10694 A19 1.98106 -0.00015 0.00000 0.00026 0.00021 1.98128 A20 1.92213 -0.00060 0.00000 0.00059 0.00062 1.92275 A21 1.90440 0.00034 0.00000 -0.00238 -0.00238 1.90202 A22 1.92294 0.00056 0.00000 0.00068 0.00066 1.92360 A23 1.86706 0.00026 0.00000 0.00476 0.00481 1.87187 A24 1.86156 -0.00039 0.00000 -0.00417 -0.00418 1.85738 A25 1.56125 0.00091 0.00000 0.01053 0.01054 1.57179 A26 1.88380 -0.00016 0.00000 -0.00549 -0.00557 1.87823 A27 1.73712 -0.00012 0.00000 -0.00560 -0.00558 1.73154 A28 2.18862 0.00010 0.00000 0.00563 0.00565 2.19427 A29 2.11075 -0.00033 0.00000 -0.00594 -0.00595 2.10481 A30 1.86649 -0.00014 0.00000 -0.00039 -0.00039 1.86610 A31 1.86334 0.00210 0.00000 0.00731 0.00735 1.87068 A32 1.58040 -0.00138 0.00000 -0.03513 -0.03506 1.54534 A33 1.74756 0.00001 0.00000 -0.00715 -0.00713 1.74043 A34 2.19481 0.00016 0.00000 0.00966 0.00949 2.20430 A35 1.86422 -0.00052 0.00000 0.00454 0.00435 1.86856 A36 2.10127 0.00006 0.00000 0.00536 0.00491 2.10618 A37 2.09999 0.00074 0.00000 0.00630 0.00629 2.10627 A38 2.06137 -0.00034 0.00000 0.00130 0.00125 2.06262 A39 2.10752 -0.00036 0.00000 -0.00550 -0.00552 2.10200 A40 2.06126 -0.00111 0.00000 -0.00080 -0.00079 2.06047 A41 2.09601 0.00157 0.00000 0.00961 0.00960 2.10561 A42 2.11082 -0.00047 0.00000 -0.00812 -0.00813 2.10270 A43 2.35563 -0.00039 0.00000 -0.00126 -0.00247 2.35316 A44 1.90116 0.00033 0.00000 0.00268 0.00153 1.90269 A45 2.02563 0.00013 0.00000 0.00190 0.00067 2.02630 A46 2.35092 0.00027 0.00000 0.00362 0.00337 2.35429 A47 1.90381 0.00061 0.00000 -0.00013 -0.00080 1.90302 A48 2.02765 -0.00081 0.00000 -0.00155 -0.00180 2.02585 A49 1.88414 -0.00011 0.00000 -0.00030 -0.00052 1.88362 D1 -1.18587 0.00135 0.00000 0.01112 0.01113 -1.17474 D2 -2.99164 0.00015 0.00000 -0.00274 -0.00271 -2.99435 D3 0.55650 0.00044 0.00000 0.00740 0.00742 0.56392 D4 0.97195 0.00087 0.00000 0.01758 0.01759 0.98954 D5 -0.83382 -0.00034 0.00000 0.00372 0.00375 -0.83007 D6 2.71432 -0.00004 0.00000 0.01386 0.01388 2.72820 D7 2.98243 0.00101 0.00000 0.01797 0.01796 3.00039 D8 1.17665 -0.00019 0.00000 0.00410 0.00412 1.18078 D9 -1.55839 0.00011 0.00000 0.01425 0.01426 -1.54414 D10 0.03855 -0.00008 0.00000 -0.02246 -0.02240 0.01614 D11 2.20375 0.00008 0.00000 -0.02091 -0.02089 2.18286 D12 -2.04168 -0.00054 0.00000 -0.02700 -0.02697 -2.06865 D13 -2.11798 -0.00029 0.00000 -0.03532 -0.03527 -2.15325 D14 0.04722 -0.00013 0.00000 -0.03377 -0.03376 0.01346 D15 2.08498 -0.00075 0.00000 -0.03986 -0.03984 2.04514 D16 2.13911 0.00003 0.00000 -0.03254 -0.03251 2.10659 D17 -1.97888 0.00019 0.00000 -0.03099 -0.03100 -2.00987 D18 0.05888 -0.00044 0.00000 -0.03708 -0.03708 0.02180 D19 -3.02396 0.00033 0.00000 0.01250 0.01247 -3.01148 D20 1.03768 -0.00011 0.00000 0.00352 0.00351 1.04119 D21 -0.90664 0.00015 0.00000 0.00796 0.00789 -0.89875 D22 -0.96192 0.00013 0.00000 0.00963 0.00967 -0.95226 D23 3.09971 -0.00030 0.00000 0.00066 0.00070 3.10041 D24 1.15539 -0.00004 0.00000 0.00509 0.00509 1.16048 D25 1.15051 -0.00008 0.00000 0.01122 0.01124 1.16175 D26 -1.07104 -0.00052 0.00000 0.00225 0.00227 -1.06877 D27 -3.01536 -0.00026 0.00000 0.00668 0.00666 -3.00870 D28 -0.61497 -0.00053 0.00000 0.00367 0.00366 -0.61130 D29 2.71069 -0.00040 0.00000 0.00036 0.00034 2.71102 D30 1.19789 -0.00085 0.00000 0.00565 0.00567 1.20356 D31 -1.75964 -0.00072 0.00000 0.00234 0.00234 -1.75730 D32 2.95073 -0.00016 0.00000 0.01606 0.01610 2.96683 D33 -0.00680 -0.00003 0.00000 0.01275 0.01277 0.00597 D34 1.11695 -0.00075 0.00000 0.01168 0.01166 1.12861 D35 -1.04781 -0.00027 0.00000 0.01018 0.01016 -1.03765 D36 -3.06476 -0.00024 0.00000 0.01213 0.01210 -3.05266 D37 2.91456 -0.00025 0.00000 -0.00790 -0.00790 2.90666 D38 0.74981 0.00022 0.00000 -0.00940 -0.00939 0.74041 D39 -1.26715 0.00026 0.00000 -0.00746 -0.00746 -1.27460 D40 -0.60699 -0.00087 0.00000 0.02652 0.02658 -0.58041 D41 -2.77175 -0.00040 0.00000 0.02502 0.02508 -2.74667 D42 1.49448 -0.00036 0.00000 0.02696 0.02702 1.52151 D43 -1.10233 -0.00011 0.00000 0.00079 0.00085 -1.10147 D44 2.95003 -0.00027 0.00000 0.00228 0.00236 2.95239 D45 0.83743 -0.00003 0.00000 0.00518 0.00502 0.84245 D46 3.11598 0.00012 0.00000 0.00602 0.00611 3.12209 D47 0.88516 -0.00003 0.00000 0.00752 0.00761 0.89277 D48 -1.22745 0.00020 0.00000 0.01041 0.01027 -1.21718 D49 0.99800 0.00095 0.00000 0.00768 0.00773 1.00573 D50 -1.23283 0.00080 0.00000 0.00917 0.00924 -1.22360 D51 2.93775 0.00103 0.00000 0.01207 0.01190 2.94965 D52 -2.72043 0.00067 0.00000 -0.00363 -0.00367 -2.72410 D53 0.60078 0.00051 0.00000 -0.01610 -0.01615 0.58462 D54 1.77172 0.00051 0.00000 0.01010 0.01017 1.78189 D55 -1.19026 0.00035 0.00000 -0.00236 -0.00232 -1.19258 D56 0.02452 0.00015 0.00000 0.03197 0.03203 0.05655 D57 -2.93745 -0.00001 0.00000 0.01951 0.01954 -2.91791 D58 0.04232 0.00037 0.00000 -0.00427 -0.00426 0.03806 D59 1.84438 0.00033 0.00000 -0.04017 -0.04023 1.80416 D60 -1.81523 -0.00028 0.00000 -0.00105 -0.00102 -1.81625 D61 -1.74792 -0.00075 0.00000 -0.01654 -0.01651 -1.76442 D62 0.05414 -0.00080 0.00000 -0.05244 -0.05247 0.00167 D63 2.67771 -0.00140 0.00000 -0.01332 -0.01326 2.66445 D64 1.89743 0.00010 0.00000 -0.01302 -0.01299 1.88443 D65 -2.58370 0.00006 0.00000 -0.04891 -0.04896 -2.63266 D66 0.03987 -0.00055 0.00000 -0.00980 -0.00975 0.03012 D67 -1.22334 -0.00105 0.00000 -0.06069 -0.06065 -1.28399 D68 1.87288 0.00101 0.00000 0.03747 0.03747 1.91034 D69 0.43691 -0.00012 0.00000 -0.05296 -0.05291 0.38401 D70 -2.75006 0.00194 0.00000 0.04520 0.04521 -2.70485 D71 3.10192 -0.00078 0.00000 -0.05236 -0.05227 3.04965 D72 -0.08505 0.00128 0.00000 0.04580 0.04585 -0.03920 D73 1.17398 -0.00057 0.00000 0.01983 0.01986 1.19384 D74 -1.92132 -0.00252 0.00000 -0.03592 -0.03594 -1.95726 D75 3.11304 0.00156 0.00000 0.02638 0.02638 3.13942 D76 0.01775 -0.00039 0.00000 -0.02937 -0.02942 -0.01167 D77 -0.51317 0.00104 0.00000 0.06453 0.06458 -0.44859 D78 2.67472 -0.00091 0.00000 0.00877 0.00877 2.68350 D79 0.02298 -0.00001 0.00000 0.00123 0.00122 0.02419 D80 2.97888 0.00009 0.00000 0.00653 0.00649 2.98537 D81 -2.93819 -0.00028 0.00000 -0.01256 -0.01251 -2.95070 D82 0.01771 -0.00018 0.00000 -0.00727 -0.00723 0.01048 D83 0.09614 -0.00153 0.00000 -0.06431 -0.06431 0.03183 D84 -3.08119 0.00007 0.00000 0.01289 0.01307 -3.06812 D85 -0.07118 0.00119 0.00000 0.05824 0.05820 -0.01298 D86 3.10708 -0.00038 0.00000 0.01394 0.01404 3.12111 Item Value Threshold Converged? Maximum Force 0.009796 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.077962 0.001800 NO RMS Displacement 0.017757 0.001200 NO Predicted change in Energy=-8.366904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973497 0.720471 1.453662 2 6 0 -1.375164 1.332220 0.152199 3 6 0 -1.406844 -1.382192 0.129833 4 6 0 -1.003452 -0.803450 1.443733 5 1 0 0.046725 1.082152 1.760355 6 1 0 -1.686897 1.099628 2.238595 7 1 0 -0.004584 -1.212846 1.758379 8 1 0 -1.749765 -1.160471 2.209580 9 6 0 0.261640 0.719059 -1.094994 10 1 0 -0.118774 1.346967 -1.904813 11 6 0 0.295241 -0.691824 -1.092536 12 1 0 -0.050026 -1.347654 -1.893566 13 1 0 -1.226162 -2.460621 -0.004622 14 1 0 -1.227699 2.422530 0.073597 15 6 0 -2.328493 -0.707757 -0.673601 16 1 0 -2.928008 -1.252037 -1.418428 17 6 0 -2.324386 0.688199 -0.652333 18 1 0 -2.928086 1.259047 -1.373606 19 6 0 1.393963 1.180850 -0.246154 20 6 0 1.419928 -1.099813 -0.209918 21 8 0 1.874958 2.268226 0.029612 22 8 0 1.891367 -2.168036 0.147108 23 8 0 2.053878 0.056080 0.291429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493110 0.000000 3 C 2.522202 2.714689 0.000000 4 C 1.524248 2.523354 1.491308 0.000000 5 H 1.125045 2.161126 3.293092 2.181426 0.000000 6 H 1.126419 2.122339 3.268751 2.172696 1.798461 7 H 2.183887 3.306912 2.155731 1.124431 2.295573 8 H 2.170702 3.253714 2.119458 1.127373 2.908357 9 C 2.832174 2.147227 2.949457 3.219259 2.886354 10 H 3.521704 2.410400 3.639672 4.076727 3.678446 11 C 3.176066 2.904543 2.206329 2.851617 3.368640 12 H 4.041519 3.622550 2.436451 3.513225 4.389130 13 H 3.508530 3.799005 1.101696 2.212136 4.157719 14 H 2.205947 1.103041 3.809352 3.512051 2.503181 15 C 2.898464 2.398393 1.396354 2.499599 3.843120 16 H 3.994972 3.399497 2.174394 3.478090 4.939851 17 C 2.502231 1.401092 2.395868 2.891950 3.405646 18 H 3.479069 2.178302 3.398624 3.986917 4.324638 19 C 2.950626 2.801725 3.815111 3.541295 2.418857 20 C 3.436483 3.722694 2.861086 2.948757 3.244786 21 O 3.540786 3.384439 4.909768 4.440741 2.782927 22 O 4.272938 4.787696 3.390582 3.453014 4.070503 23 O 3.310166 3.661454 3.751178 3.378441 2.690582 6 7 8 9 10 6 H 0.000000 7 H 2.899710 0.000000 8 H 2.261160 1.803325 0.000000 9 C 3.880005 3.456135 4.300999 0.000000 10 H 4.437117 4.470420 5.086807 1.093064 0.000000 11 C 4.270199 2.913602 3.912243 1.411285 2.233354 12 H 5.073785 3.654716 4.445218 2.237444 2.695521 13 H 4.233163 2.481405 2.620542 3.675981 4.397131 14 H 2.578400 4.189327 4.203912 2.546674 2.510111 15 C 3.487000 3.401499 2.975334 2.987000 3.258931 16 H 4.521559 4.317412 3.815637 3.763467 3.857873 17 C 2.988834 3.847985 3.455188 2.623820 2.620573 18 H 3.822821 4.946357 4.481264 3.247086 2.860445 19 C 3.958822 3.421092 4.625521 1.488602 2.251026 20 C 4.526049 2.432326 3.988058 2.330941 3.350672 21 O 4.351096 4.317312 5.444892 2.503488 2.926719 22 O 5.277870 2.665185 4.304279 3.540359 4.539415 23 O 4.344404 2.828318 4.430237 2.360895 3.348176 11 12 13 14 15 11 C 0.000000 12 H 1.091317 0.000000 13 H 2.574270 2.487992 0.000000 14 H 3.657651 4.412588 4.883778 0.000000 15 C 2.657017 2.662555 2.176052 3.401286 0.000000 16 H 3.287762 2.918506 2.521072 4.315047 1.100194 17 C 2.993440 3.295159 3.397160 2.176603 1.396124 18 H 3.778192 3.917714 4.313536 2.517818 2.172058 19 C 2.330335 3.345506 4.492629 2.918410 4.195978 20 C 1.486738 2.248746 2.982573 4.415564 3.797285 21 O 3.537884 4.525348 5.655097 3.106803 5.198075 22 O 2.502706 2.933664 3.134903 5.550429 4.540175 23 O 2.359560 3.342318 4.144888 4.051701 4.551913 16 17 18 19 20 16 H 0.000000 17 C 2.171584 0.000000 18 H 2.511484 1.100252 0.000000 19 C 5.096332 3.772772 4.467367 0.000000 20 C 4.515331 4.172842 5.081694 2.281099 0.000000 21 O 6.128422 4.538285 5.104576 1.220569 3.407069 22 O 5.149400 5.154586 6.106111 3.408387 1.220992 23 O 5.427151 4.523213 5.388825 1.410529 1.410436 21 22 23 21 O 0.000000 22 O 4.437848 0.000000 23 O 2.234760 2.234710 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921353 0.712191 1.471836 2 6 0 -1.287414 1.388016 0.191743 3 6 0 -1.461719 -1.318646 0.077129 4 6 0 -1.031369 -0.806827 1.410111 5 1 0 0.115792 1.009075 1.791081 6 1 0 -1.615568 1.101525 2.268895 7 1 0 -0.056108 -1.278655 1.711091 8 1 0 -1.797116 -1.149848 2.163063 9 6 0 0.317648 0.732222 -1.074865 10 1 0 -0.027430 1.406381 -1.863040 11 6 0 0.277015 -0.677745 -1.120341 12 1 0 -0.100480 -1.286953 -1.943346 13 1 0 -1.337691 -2.399908 -0.093820 14 1 0 -1.082652 2.471092 0.150303 15 6 0 -2.344849 -0.569786 -0.703316 16 1 0 -2.970500 -1.056190 -1.466467 17 6 0 -2.267399 0.822494 -0.634619 18 1 0 -2.838649 1.448452 -1.336333 19 6 0 1.470801 1.104733 -0.210336 20 6 0 1.376737 -1.174051 -0.251617 21 8 0 2.007690 2.155313 0.102430 22 8 0 1.790565 -2.277096 0.069103 23 8 0 2.069471 -0.070789 0.288995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185181 0.8763050 0.6730840 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 470.1242516495 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000056 0.002391 0.001552 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500548678464E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 -0.000202608 -0.000795606 -0.001789279 2 6 -0.005373470 -0.002768324 -0.000059688 3 6 0.000072426 0.004115301 -0.002119381 4 6 -0.001367913 0.000318660 -0.001705389 5 1 -0.000588368 -0.000192588 -0.000861499 6 1 -0.000096155 -0.000293107 -0.000499192 7 1 -0.000392618 0.000356397 -0.000243480 8 1 0.000653606 0.000001321 -0.000520563 9 6 -0.000226351 -0.002837465 -0.000155041 10 1 0.000798889 0.000147548 -0.000244686 11 6 -0.001145366 0.002091786 0.001790100 12 1 -0.000347767 -0.000081072 -0.000033746 13 1 -0.000888148 0.000047082 0.000732712 14 1 0.000203383 -0.000605483 -0.000421636 15 6 0.002965023 -0.002868540 0.002803408 16 1 0.000192306 0.000274807 0.000477213 17 6 0.004712666 0.003287740 0.003340106 18 1 0.000323838 -0.000280508 0.000628586 19 6 0.003115728 -0.000740630 -0.002047637 20 6 0.000384574 -0.000021327 -0.000702102 21 8 -0.001550497 -0.000407376 0.001420703 22 8 -0.000306839 0.000694428 0.000029329 23 8 -0.000936340 0.000556956 0.000181160 ------------------------------------------------------------------- Cartesian Forces: Max 0.005373470 RMS 0.001617245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006768997 RMS 0.000869435 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06688 0.00198 0.00768 0.00908 0.01181 Eigenvalues --- 0.01309 0.01822 0.01879 0.02033 0.02170 Eigenvalues --- 0.02254 0.02836 0.03188 0.03505 0.03663 Eigenvalues --- 0.04086 0.04857 0.04972 0.05088 0.05407 Eigenvalues --- 0.07058 0.07227 0.07425 0.07543 0.08183 Eigenvalues --- 0.08639 0.08673 0.09030 0.09701 0.10338 Eigenvalues --- 0.11804 0.12738 0.12918 0.14803 0.15737 Eigenvalues --- 0.15796 0.20070 0.22105 0.24970 0.25000 Eigenvalues --- 0.27135 0.28770 0.29506 0.31195 0.31207 Eigenvalues --- 0.31232 0.31259 0.31437 0.32355 0.33167 Eigenvalues --- 0.33220 0.33441 0.33578 0.33856 0.33914 Eigenvalues --- 0.33964 0.33997 0.40065 0.41953 0.43499 Eigenvalues --- 0.49111 0.94885 0.94981 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D77 D63 1 -0.59335 -0.49171 0.15673 -0.15047 -0.14756 D69 R15 R11 D52 R7 1 0.14420 0.14255 0.12919 0.12683 0.12418 RFO step: Lambda0=3.844860706D-05 Lambda=-5.72008789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01935407 RMS(Int)= 0.00015701 Iteration 2 RMS(Cart)= 0.00019520 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82157 -0.00316 0.00000 -0.00986 -0.00985 2.81172 R2 2.88041 -0.00214 0.00000 -0.00720 -0.00715 2.87326 R3 2.12603 -0.00083 0.00000 -0.00249 -0.00249 2.12353 R4 2.12862 -0.00039 0.00000 -0.00115 -0.00115 2.12747 R5 4.05767 0.00080 0.00000 0.01641 0.01638 4.07405 R6 2.08445 -0.00054 0.00000 -0.00181 -0.00181 2.08264 R7 2.64768 -0.00677 0.00000 -0.01568 -0.01570 2.63198 R8 2.81816 -0.00322 0.00000 -0.00779 -0.00775 2.81041 R9 4.16936 -0.00125 0.00000 -0.04526 -0.04525 4.12411 R10 2.08190 -0.00028 0.00000 -0.00006 -0.00006 2.08184 R11 2.63873 -0.00512 0.00000 -0.00766 -0.00766 2.63107 R12 2.12487 -0.00055 0.00000 -0.00168 -0.00168 2.12318 R13 2.13043 -0.00079 0.00000 -0.00288 -0.00288 2.12754 R14 2.06559 -0.00001 0.00000 -0.00042 -0.00042 2.06517 R15 2.66694 -0.00269 0.00000 -0.00101 -0.00107 2.66587 R16 2.81305 0.00022 0.00000 -0.00092 -0.00093 2.81212 R17 2.06229 0.00018 0.00000 0.00184 0.00184 2.06413 R18 2.80953 -0.00038 0.00000 0.00048 0.00048 2.81001 R19 2.07906 -0.00056 0.00000 -0.00180 -0.00180 2.07727 R20 2.63829 0.00043 0.00000 -0.00366 -0.00369 2.63460 R21 2.07918 -0.00074 0.00000 -0.00210 -0.00210 2.07707 R22 2.30654 -0.00065 0.00000 -0.00034 -0.00034 2.30620 R23 2.66551 -0.00125 0.00000 -0.00220 -0.00219 2.66333 R24 2.30734 -0.00072 0.00000 -0.00070 -0.00070 2.30664 R25 2.66534 -0.00045 0.00000 -0.00201 -0.00199 2.66335 A1 1.98085 0.00037 0.00000 0.00105 0.00100 1.98185 A2 1.92821 -0.00037 0.00000 -0.00187 -0.00185 1.92635 A3 1.87456 -0.00023 0.00000 -0.00334 -0.00332 1.87123 A4 1.91879 0.00006 0.00000 0.00087 0.00088 1.91967 A5 1.90564 -0.00016 0.00000 -0.00078 -0.00076 1.90488 A6 1.85058 0.00033 0.00000 0.00421 0.00420 1.85479 A7 1.75608 -0.00026 0.00000 -0.00408 -0.00414 1.75194 A8 2.01655 0.00022 0.00000 0.00369 0.00373 2.02027 A9 2.08799 -0.00019 0.00000 -0.00169 -0.00172 2.08626 A10 1.71021 -0.00014 0.00000 0.00091 0.00094 1.71115 A11 1.62247 0.00018 0.00000 -0.00034 -0.00033 1.62214 A12 2.09903 0.00006 0.00000 -0.00060 -0.00060 2.09842 A13 1.72948 0.00018 0.00000 0.00487 0.00484 1.73431 A14 2.02979 -0.00009 0.00000 -0.00247 -0.00250 2.02729 A15 2.09212 -0.00030 0.00000 -0.00228 -0.00235 2.08977 A16 1.68319 0.00010 0.00000 0.00576 0.00578 1.68897 A17 1.61009 0.00017 0.00000 0.00689 0.00692 1.61701 A18 2.10694 0.00023 0.00000 -0.00138 -0.00146 2.10548 A19 1.98128 -0.00022 0.00000 -0.00080 -0.00084 1.98043 A20 1.92275 0.00019 0.00000 -0.00150 -0.00150 1.92125 A21 1.90202 0.00000 0.00000 0.00200 0.00202 1.90404 A22 1.92360 -0.00003 0.00000 -0.00172 -0.00171 1.92189 A23 1.87187 0.00013 0.00000 0.00355 0.00356 1.87543 A24 1.85738 -0.00005 0.00000 -0.00137 -0.00138 1.85600 A25 1.57179 0.00028 0.00000 0.00332 0.00335 1.57514 A26 1.87823 -0.00054 0.00000 -0.00425 -0.00436 1.87387 A27 1.73154 0.00003 0.00000 0.00073 0.00080 1.73233 A28 2.19427 0.00014 0.00000 0.00202 0.00208 2.19636 A29 2.10481 -0.00021 0.00000 -0.00203 -0.00204 2.10277 A30 1.86610 0.00017 0.00000 -0.00012 -0.00017 1.86592 A31 1.87068 0.00018 0.00000 0.00394 0.00387 1.87455 A32 1.54534 0.00001 0.00000 0.00143 0.00146 1.54680 A33 1.74043 -0.00018 0.00000 -0.00028 -0.00024 1.74019 A34 2.20430 -0.00015 0.00000 -0.00340 -0.00336 2.20094 A35 1.86856 0.00008 0.00000 -0.00089 -0.00095 1.86761 A36 2.10618 0.00005 0.00000 0.00189 0.00190 2.10807 A37 2.10627 -0.00002 0.00000 -0.00211 -0.00211 2.10416 A38 2.06262 0.00004 0.00000 -0.00040 -0.00040 2.06222 A39 2.10200 0.00000 0.00000 0.00192 0.00192 2.10392 A40 2.06047 0.00033 0.00000 0.00087 0.00085 2.06132 A41 2.10561 -0.00024 0.00000 -0.00176 -0.00176 2.10385 A42 2.10270 -0.00006 0.00000 0.00186 0.00186 2.10456 A43 2.35316 -0.00008 0.00000 -0.00001 -0.00004 2.35311 A44 1.90269 0.00005 0.00000 0.00160 0.00152 1.90420 A45 2.02630 0.00008 0.00000 -0.00082 -0.00085 2.02546 A46 2.35429 0.00009 0.00000 -0.00056 -0.00058 2.35371 A47 1.90302 0.00015 0.00000 0.00120 0.00114 1.90415 A48 2.02585 -0.00024 0.00000 -0.00077 -0.00079 2.02505 A49 1.88362 -0.00044 0.00000 -0.00097 -0.00098 1.88264 D1 -1.17474 -0.00012 0.00000 0.01777 0.01779 -1.15695 D2 -2.99435 0.00011 0.00000 0.01777 0.01778 -2.97657 D3 0.56392 -0.00013 0.00000 0.01440 0.01440 0.57831 D4 0.98954 -0.00006 0.00000 0.01825 0.01826 1.00780 D5 -0.83007 0.00017 0.00000 0.01825 0.01825 -0.81182 D6 2.72820 -0.00006 0.00000 0.01488 0.01486 2.74307 D7 3.00039 0.00000 0.00000 0.02041 0.02043 3.02081 D8 1.18078 0.00023 0.00000 0.02041 0.02042 1.20120 D9 -1.54414 0.00000 0.00000 0.01704 0.01703 -1.52710 D10 0.01614 0.00011 0.00000 -0.01803 -0.01803 -0.00188 D11 2.18286 0.00005 0.00000 -0.02205 -0.02206 2.16080 D12 -2.06865 0.00009 0.00000 -0.02340 -0.02340 -2.09205 D13 -2.15325 0.00029 0.00000 -0.01701 -0.01700 -2.17026 D14 0.01346 0.00022 0.00000 -0.02104 -0.02103 -0.00757 D15 2.04514 0.00027 0.00000 -0.02238 -0.02238 2.02277 D16 2.10659 -0.00005 0.00000 -0.02213 -0.02213 2.08447 D17 -2.00987 -0.00011 0.00000 -0.02615 -0.02616 -2.03603 D18 0.02180 -0.00007 0.00000 -0.02750 -0.02750 -0.00570 D19 -3.01148 0.00010 0.00000 0.01672 0.01668 -2.99480 D20 1.04119 -0.00002 0.00000 0.01426 0.01417 1.05536 D21 -0.89875 -0.00006 0.00000 0.01535 0.01533 -0.88341 D22 -0.95226 0.00022 0.00000 0.01980 0.01979 -0.93246 D23 3.10041 0.00010 0.00000 0.01733 0.01728 3.11770 D24 1.16048 0.00006 0.00000 0.01843 0.01844 1.17892 D25 1.16175 0.00030 0.00000 0.01925 0.01925 1.18099 D26 -1.06877 0.00018 0.00000 0.01679 0.01674 -1.05203 D27 -3.00870 0.00014 0.00000 0.01789 0.01790 -2.99081 D28 -0.61130 0.00024 0.00000 0.00399 0.00400 -0.60730 D29 2.71102 0.00005 0.00000 -0.00222 -0.00220 2.70882 D30 1.20356 0.00001 0.00000 -0.00131 -0.00135 1.20220 D31 -1.75730 -0.00019 0.00000 -0.00752 -0.00756 -1.76486 D32 2.96683 -0.00003 0.00000 -0.00055 -0.00056 2.96627 D33 0.00597 -0.00023 0.00000 -0.00676 -0.00676 -0.00079 D34 1.12861 0.00030 0.00000 0.01867 0.01866 1.14727 D35 -1.03765 0.00024 0.00000 0.02258 0.02258 -1.01507 D36 -3.05266 0.00025 0.00000 0.02313 0.02313 -3.02954 D37 2.90666 0.00049 0.00000 0.02724 0.02723 2.93389 D38 0.74041 0.00044 0.00000 0.03115 0.03114 0.77155 D39 -1.27460 0.00044 0.00000 0.03170 0.03169 -1.24291 D40 -0.58041 0.00006 0.00000 0.00817 0.00817 -0.57224 D41 -2.74667 0.00000 0.00000 0.01208 0.01209 -2.73458 D42 1.52151 0.00000 0.00000 0.01263 0.01264 1.53414 D43 -1.10147 -0.00005 0.00000 0.01380 0.01387 -1.08760 D44 2.95239 0.00007 0.00000 0.01608 0.01610 2.96849 D45 0.84245 0.00002 0.00000 0.01391 0.01392 0.85637 D46 3.12209 -0.00002 0.00000 0.01393 0.01398 3.13607 D47 0.89277 0.00009 0.00000 0.01621 0.01621 0.90898 D48 -1.21718 0.00005 0.00000 0.01404 0.01403 -1.20314 D49 1.00573 -0.00030 0.00000 0.01359 0.01365 1.01938 D50 -1.22360 -0.00018 0.00000 0.01588 0.01588 -1.20771 D51 2.94965 -0.00022 0.00000 0.01371 0.01370 2.96335 D52 -2.72410 0.00025 0.00000 0.00696 0.00694 -2.71716 D53 0.58462 0.00015 0.00000 0.01073 0.01071 0.59533 D54 1.78189 -0.00002 0.00000 -0.00244 -0.00242 1.77947 D55 -1.19258 -0.00012 0.00000 0.00133 0.00135 -1.19123 D56 0.05655 -0.00027 0.00000 -0.01319 -0.01319 0.04336 D57 -2.91791 -0.00037 0.00000 -0.00942 -0.00942 -2.92734 D58 0.03806 -0.00018 0.00000 -0.01940 -0.01940 0.01866 D59 1.80416 -0.00009 0.00000 -0.01588 -0.01590 1.78826 D60 -1.81625 -0.00008 0.00000 -0.02033 -0.02033 -1.83658 D61 -1.76442 -0.00018 0.00000 -0.02134 -0.02133 -1.78576 D62 0.00167 -0.00008 0.00000 -0.01783 -0.01783 -0.01616 D63 2.66445 -0.00008 0.00000 -0.02228 -0.02226 2.64219 D64 1.88443 -0.00030 0.00000 -0.02035 -0.02034 1.86409 D65 -2.63266 -0.00020 0.00000 -0.01684 -0.01684 -2.64950 D66 0.03012 -0.00020 0.00000 -0.02128 -0.02127 0.00885 D67 -1.28399 0.00064 0.00000 0.03543 0.03536 -1.24862 D68 1.91034 -0.00054 0.00000 0.01576 0.01569 1.92603 D69 0.38401 0.00094 0.00000 0.03935 0.03936 0.42337 D70 -2.70485 -0.00024 0.00000 0.01968 0.01969 -2.68516 D71 3.04965 0.00117 0.00000 0.03980 0.03984 3.08949 D72 -0.03920 -0.00001 0.00000 0.02013 0.02016 -0.01904 D73 1.19384 -0.00020 0.00000 0.02936 0.02941 1.22325 D74 -1.95726 0.00018 0.00000 0.01185 0.01192 -1.94534 D75 3.13942 -0.00005 0.00000 0.03326 0.03324 -3.11052 D76 -0.01167 0.00033 0.00000 0.01575 0.01575 0.00407 D77 -0.44859 -0.00011 0.00000 0.02743 0.02742 -0.42117 D78 2.68350 0.00027 0.00000 0.00992 0.00992 2.69342 D79 0.02419 -0.00015 0.00000 -0.01624 -0.01626 0.00793 D80 2.98537 0.00002 0.00000 -0.01043 -0.01044 2.97492 D81 -2.95070 -0.00025 0.00000 -0.01209 -0.01209 -2.96279 D82 0.01048 -0.00007 0.00000 -0.00627 -0.00627 0.00420 D83 0.03183 0.00020 0.00000 -0.01025 -0.01027 0.02156 D84 -3.06812 -0.00073 0.00000 -0.02579 -0.02582 -3.09394 D85 -0.01298 -0.00033 0.00000 -0.00304 -0.00303 -0.01601 D86 3.12111 -0.00003 0.00000 -0.01685 -0.01683 3.10429 Item Value Threshold Converged? Maximum Force 0.006769 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.098141 0.001800 NO RMS Displacement 0.019361 0.001200 NO Predicted change in Energy=-2.764936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986505 0.732204 1.447815 2 6 0 -1.384769 1.336142 0.147630 3 6 0 -1.392099 -1.371102 0.130093 4 6 0 -0.989210 -0.788225 1.437653 5 1 0 0.022897 1.112446 1.762903 6 1 0 -1.717112 1.097490 2.222557 7 1 0 0.020410 -1.177790 1.739725 8 1 0 -1.716954 -1.160386 2.211873 9 6 0 0.266647 0.714931 -1.091245 10 1 0 -0.096748 1.350496 -1.902605 11 6 0 0.285199 -0.695666 -1.091895 12 1 0 -0.072976 -1.343706 -1.894923 13 1 0 -1.216850 -2.451564 0.005400 14 1 0 -1.240885 2.425397 0.061535 15 6 0 -2.322390 -0.706867 -0.664801 16 1 0 -2.924465 -1.258900 -1.400396 17 6 0 -2.322270 0.687250 -0.652295 18 1 0 -2.927029 1.253023 -1.374982 19 6 0 1.394107 1.162233 -0.229137 20 6 0 1.414974 -1.116156 -0.221299 21 8 0 1.862202 2.245613 0.081546 22 8 0 1.896491 -2.188899 0.106240 23 8 0 2.053202 0.030766 0.292118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487897 0.000000 3 C 2.514914 2.707311 0.000000 4 C 1.520466 2.516658 1.487205 0.000000 5 H 1.123725 2.154222 3.291852 2.177774 0.000000 6 H 1.125809 2.114883 3.252381 2.168372 1.799760 7 H 2.178800 3.290768 2.150225 1.123539 2.290355 8 H 2.167772 3.256394 2.117484 1.125847 2.897312 9 C 2.831522 2.155896 2.931661 3.198747 2.891988 10 H 3.521259 2.421294 3.635504 4.065457 3.675178 11 C 3.179020 2.907483 2.182384 2.833954 3.389386 12 H 4.039534 3.615856 2.416925 3.500586 4.406990 13 H 3.502856 3.794094 1.101663 2.206777 4.162686 14 H 2.203040 1.102085 3.800127 3.504912 2.493118 15 C 2.884209 2.390201 1.392303 2.490844 3.834582 16 H 3.979006 3.391356 2.168670 3.467170 4.931195 17 C 2.489327 1.392785 2.390431 2.884780 3.393196 18 H 3.464833 2.168830 3.392240 3.979039 4.309077 19 C 2.943537 2.809689 3.782827 3.501811 2.418868 20 C 3.459694 3.740113 2.840446 2.939347 3.292659 21 O 3.503174 3.372584 4.865538 4.378784 2.737530 22 O 4.317908 4.816046 3.388833 3.473012 4.141710 23 O 3.326781 3.680290 3.723115 3.352502 2.730454 6 7 8 9 10 6 H 0.000000 7 H 2.903276 0.000000 8 H 2.257901 1.800461 0.000000 9 C 3.881100 3.414296 4.285099 0.000000 10 H 4.439206 4.435372 5.085127 1.092842 0.000000 11 C 4.267347 2.884550 3.890946 1.410719 2.233811 12 H 5.061251 3.639631 4.427419 2.235896 2.694318 13 H 4.214479 2.482176 2.604951 3.664708 4.398951 14 H 2.580726 4.170149 4.208139 2.554848 2.514420 15 C 3.458165 3.390019 2.974473 2.984372 3.273894 16 H 4.487323 4.305720 3.810023 3.764941 3.880353 17 C 2.966359 3.832529 3.461737 2.626011 2.637445 18 H 3.798734 4.929265 4.489360 3.251095 2.880690 19 C 3.961651 3.352487 4.586043 1.488112 2.249130 20 C 4.547815 2.407119 3.966265 2.329881 3.346112 21 O 4.325922 4.226280 5.380472 2.502842 2.928408 22 O 5.323276 2.685198 4.306798 3.538727 4.531641 23 O 4.368039 2.772800 4.395267 2.360838 3.343767 11 12 13 14 15 11 C 0.000000 12 H 1.092291 0.000000 13 H 2.558004 2.479319 0.000000 14 H 3.660651 4.404302 4.877343 0.000000 15 C 2.642358 2.641709 2.171488 3.392387 0.000000 16 H 3.273278 2.895295 2.512898 4.306475 1.099243 17 C 2.984057 3.275398 3.392148 2.167972 1.394172 18 H 3.767749 3.893451 4.307451 2.506217 2.170510 19 C 2.329338 3.347672 4.464486 2.936539 4.182785 20 C 1.486991 2.250953 2.959933 4.435785 3.785777 21 O 3.537657 4.531507 5.616923 3.108355 5.175421 22 O 2.502306 2.932201 3.126028 5.580040 4.537607 23 O 2.359879 3.345587 4.115508 4.079024 4.539339 16 17 18 19 20 16 H 0.000000 17 C 2.170206 0.000000 18 H 2.512053 1.099141 0.000000 19 C 5.087612 3.770429 4.471401 0.000000 20 C 4.499042 4.171933 5.079074 2.278498 0.000000 21 O 6.114731 4.525132 5.103277 1.220389 3.404882 22 O 5.135802 5.161933 6.107961 3.405136 1.220621 23 O 5.413410 4.524118 5.392201 1.409372 1.409383 21 22 23 21 O 0.000000 22 O 4.434713 0.000000 23 O 2.233018 2.232940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951854 0.738792 1.448953 2 6 0 -1.335009 1.364692 0.154628 3 6 0 -1.408218 -1.341279 0.111109 4 6 0 -0.991557 -0.780953 1.424200 5 1 0 0.066433 1.091314 1.767668 6 1 0 -1.673528 1.114301 2.227172 7 1 0 0.008215 -1.197855 1.722511 8 1 0 -1.728317 -1.142703 2.194819 9 6 0 0.301079 0.715388 -1.090166 10 1 0 -0.046558 1.367364 -1.895386 11 6 0 0.285296 -0.695171 -1.104354 12 1 0 -0.088363 -1.326568 -1.913561 13 1 0 -1.259287 -2.424441 -0.023949 14 1 0 -1.164639 2.450898 0.078990 15 6 0 -2.321889 -0.647003 -0.677366 16 1 0 -2.937054 -1.177137 -1.418220 17 6 0 -2.287844 0.746513 -0.651480 18 1 0 -2.878492 1.333745 -1.368699 19 6 0 1.438897 1.126825 -0.223814 20 6 0 1.404307 -1.151368 -0.237843 21 8 0 1.933149 2.195461 0.097248 22 8 0 1.859500 -2.238605 0.079381 23 8 0 2.070143 -0.025297 0.286552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224163 0.8801599 0.6751269 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 470.6740049743 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.009298 -0.000377 -0.012951 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) = -0.502722504546E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000853804 0.000507432 0.001650999 2 6 -0.000206873 0.002771588 0.000982598 3 6 0.001399080 -0.001063269 -0.000669795 4 6 0.000466785 -0.000705219 0.001254296 5 1 0.000264653 0.000161580 -0.000030623 6 1 -0.000180692 0.000120274 0.000398555 7 1 0.000335124 -0.000114640 0.000514426 8 1 -0.000146219 -0.000308337 0.000178568 9 6 -0.000298526 -0.001390848 0.000147782 10 1 0.000165572 0.000119469 0.000038979 11 6 -0.001204324 0.000948376 0.000544644 12 1 0.000668493 0.000053528 -0.000222442 13 1 -0.000592455 -0.000502482 0.000513830 14 1 0.000707745 0.000375624 -0.000288116 15 6 -0.001177880 -0.002855607 -0.001356242 16 1 -0.000440463 0.000076236 -0.000289358 17 6 -0.001686305 0.001817100 -0.001893531 18 1 -0.000528724 -0.000088180 -0.000337910 19 6 0.002044736 0.000437066 -0.001514963 20 6 0.001410039 -0.000749500 -0.001918896 21 8 -0.000738927 0.000367599 0.000925598 22 8 -0.000554227 -0.000243647 0.000698386 23 8 -0.000560417 0.000265857 0.000673214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855607 RMS 0.000961748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003215431 RMS 0.000551693 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06771 -0.00709 0.00750 0.00897 0.01199 Eigenvalues --- 0.01273 0.01865 0.02024 0.02141 0.02253 Eigenvalues --- 0.02537 0.02808 0.03206 0.03517 0.03677 Eigenvalues --- 0.04084 0.04852 0.05060 0.05102 0.05406 Eigenvalues --- 0.07046 0.07223 0.07430 0.07508 0.08188 Eigenvalues --- 0.08634 0.08671 0.09031 0.09706 0.10338 Eigenvalues --- 0.11787 0.12719 0.12907 0.14794 0.15744 Eigenvalues --- 0.15794 0.20062 0.22124 0.24990 0.24995 Eigenvalues --- 0.27140 0.28760 0.29498 0.31195 0.31207 Eigenvalues --- 0.31233 0.31262 0.31432 0.32355 0.33168 Eigenvalues --- 0.33216 0.33439 0.33579 0.33840 0.33914 Eigenvalues --- 0.33965 0.33999 0.40734 0.42609 0.43495 Eigenvalues --- 0.49114 0.94887 0.94985 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D69 D65 1 0.58193 0.50381 0.15381 -0.15065 -0.14825 D77 R15 R11 D52 R7 1 0.14422 -0.14284 -0.12958 -0.12688 -0.12629 RFO step: Lambda0=5.320053104D-07 Lambda=-7.27771626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07631087 RMS(Int)= 0.00315596 Iteration 2 RMS(Cart)= 0.00359595 RMS(Int)= 0.00070591 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00070588 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81172 0.00236 0.00000 0.03455 0.03437 2.84609 R2 2.87326 0.00184 0.00000 0.02542 0.02505 2.89831 R3 2.12353 0.00028 0.00000 0.00380 0.00380 2.12733 R4 2.12747 0.00043 0.00000 0.00691 0.00691 2.13437 R5 4.07405 0.00080 0.00000 -0.00829 -0.00837 4.06568 R6 2.08264 0.00049 0.00000 0.00723 0.00723 2.08987 R7 2.63198 0.00322 0.00000 0.04536 0.04580 2.67778 R8 2.81041 0.00225 0.00000 0.03147 0.03135 2.84176 R9 4.12411 0.00081 0.00000 0.06455 0.06447 4.18858 R10 2.08184 0.00034 0.00000 0.00317 0.00317 2.08501 R11 2.63107 0.00211 0.00000 0.02665 0.02681 2.65788 R12 2.12318 0.00048 0.00000 0.00719 0.00719 2.13038 R13 2.12754 0.00032 0.00000 0.00419 0.00419 2.13174 R14 2.06517 -0.00001 0.00000 0.00051 0.00051 2.06569 R15 2.66587 0.00026 0.00000 -0.00089 -0.00163 2.66424 R16 2.81212 0.00065 0.00000 0.01161 0.01216 2.82429 R17 2.06413 -0.00009 0.00000 -0.00333 -0.00333 2.06080 R18 2.81001 0.00019 0.00000 -0.00284 -0.00365 2.80635 R19 2.07727 0.00040 0.00000 0.00483 0.00483 2.08210 R20 2.63460 0.00283 0.00000 0.02536 0.02600 2.66060 R21 2.07707 0.00047 0.00000 0.00628 0.00628 2.08335 R22 2.30620 0.00028 0.00000 0.00212 0.00212 2.30832 R23 2.66333 0.00012 0.00000 0.00090 0.00169 2.66502 R24 2.30664 0.00018 0.00000 0.00129 0.00129 2.30793 R25 2.66335 0.00052 0.00000 0.00747 0.00740 2.67075 A1 1.98185 -0.00001 0.00000 -0.00250 -0.00431 1.97754 A2 1.92635 -0.00001 0.00000 0.00318 0.00390 1.93025 A3 1.87123 0.00001 0.00000 -0.00662 -0.00624 1.86499 A4 1.91967 -0.00009 0.00000 0.00217 0.00251 1.92218 A5 1.90488 0.00013 0.00000 -0.00103 -0.00033 1.90454 A6 1.85479 -0.00002 0.00000 0.00502 0.00476 1.85955 A7 1.75194 -0.00040 0.00000 0.00158 0.00144 1.75338 A8 2.02027 -0.00004 0.00000 -0.00071 -0.00055 2.01972 A9 2.08626 0.00023 0.00000 -0.00609 -0.00649 2.07977 A10 1.71115 0.00011 0.00000 -0.00536 -0.00491 1.70624 A11 1.62214 -0.00010 0.00000 0.01042 0.01001 1.63215 A12 2.09842 -0.00004 0.00000 0.00398 0.00425 2.10267 A13 1.73431 -0.00031 0.00000 -0.02085 -0.02109 1.71322 A14 2.02729 -0.00018 0.00000 -0.00841 -0.00829 2.01900 A15 2.08977 0.00044 0.00000 0.02019 0.01951 2.10927 A16 1.68897 0.00049 0.00000 0.01513 0.01552 1.70450 A17 1.61701 0.00005 0.00000 -0.01556 -0.01557 1.60144 A18 2.10548 -0.00035 0.00000 -0.00379 -0.00343 2.10205 A19 1.98043 0.00004 0.00000 0.00199 0.00036 1.98079 A20 1.92125 -0.00017 0.00000 -0.00537 -0.00498 1.91627 A21 1.90404 0.00017 0.00000 0.00622 0.00677 1.91081 A22 1.92189 0.00015 0.00000 0.00295 0.00334 1.92523 A23 1.87543 -0.00009 0.00000 0.00457 0.00514 1.88057 A24 1.85600 -0.00011 0.00000 -0.01092 -0.01116 1.84484 A25 1.57514 -0.00021 0.00000 0.00446 0.00490 1.58004 A26 1.87387 0.00048 0.00000 0.01755 0.01601 1.88988 A27 1.73233 -0.00029 0.00000 -0.00137 -0.00063 1.73170 A28 2.19636 0.00007 0.00000 0.00401 0.00381 2.20017 A29 2.10277 -0.00015 0.00000 -0.01387 -0.01398 2.08880 A30 1.86592 0.00008 0.00000 -0.00157 -0.00140 1.86452 A31 1.87455 0.00030 0.00000 -0.00755 -0.00891 1.86564 A32 1.54680 0.00007 0.00000 -0.01161 -0.01099 1.53581 A33 1.74019 -0.00019 0.00000 -0.01322 -0.01230 1.72789 A34 2.20094 0.00010 0.00000 0.01030 0.01035 2.21129 A35 1.86761 0.00005 0.00000 0.00551 0.00500 1.87261 A36 2.10807 -0.00026 0.00000 -0.00027 -0.00041 2.10766 A37 2.10416 0.00046 0.00000 0.00858 0.00895 2.11311 A38 2.06222 -0.00023 0.00000 -0.00193 -0.00268 2.05953 A39 2.10392 -0.00023 0.00000 -0.00654 -0.00619 2.09773 A40 2.06132 -0.00045 0.00000 -0.00165 -0.00215 2.05917 A41 2.10385 0.00066 0.00000 0.01303 0.01323 2.11707 A42 2.10456 -0.00022 0.00000 -0.00867 -0.00853 2.09603 A43 2.35311 -0.00005 0.00000 0.00008 -0.00370 2.34942 A44 1.90420 -0.00024 0.00000 -0.00386 -0.00630 1.89790 A45 2.02546 0.00031 0.00000 0.00784 0.00388 2.02934 A46 2.35371 -0.00005 0.00000 0.00226 0.00125 2.35496 A47 1.90415 -0.00013 0.00000 -0.00383 -0.00655 1.89760 A48 2.02505 0.00019 0.00000 0.00385 0.00280 2.02786 A49 1.88264 0.00022 0.00000 0.00291 0.00359 1.88622 D1 -1.15695 0.00028 0.00000 0.05794 0.05868 -1.09828 D2 -2.97657 0.00038 0.00000 0.06348 0.06372 -2.91285 D3 0.57831 -0.00001 0.00000 0.06951 0.06954 0.64785 D4 1.00780 0.00015 0.00000 0.06142 0.06181 1.06961 D5 -0.81182 0.00025 0.00000 0.06696 0.06685 -0.74496 D6 2.74307 -0.00014 0.00000 0.07300 0.07267 2.81574 D7 3.02081 0.00013 0.00000 0.06534 0.06598 3.08679 D8 1.20120 0.00023 0.00000 0.07088 0.07102 1.27222 D9 -1.52710 -0.00016 0.00000 0.07692 0.07684 -1.45026 D10 -0.00188 0.00002 0.00000 -0.11046 -0.11018 -0.11206 D11 2.16080 0.00012 0.00000 -0.10926 -0.10936 2.05144 D12 -2.09205 -0.00002 0.00000 -0.12189 -0.12174 -2.21379 D13 -2.17026 0.00010 0.00000 -0.11449 -0.11408 -2.28433 D14 -0.00757 0.00021 0.00000 -0.11329 -0.11326 -0.12083 D15 2.02277 0.00007 0.00000 -0.12592 -0.12564 1.89713 D16 2.08447 0.00010 0.00000 -0.12119 -0.12106 1.96341 D17 -2.03603 0.00020 0.00000 -0.11999 -0.12024 -2.15627 D18 -0.00570 0.00007 0.00000 -0.13261 -0.13262 -0.13832 D19 -2.99480 0.00015 0.00000 0.07916 0.07891 -2.91589 D20 1.05536 0.00004 0.00000 0.06868 0.06855 1.12391 D21 -0.88341 -0.00008 0.00000 0.06575 0.06555 -0.81786 D22 -0.93246 0.00004 0.00000 0.07731 0.07731 -0.85515 D23 3.11770 -0.00007 0.00000 0.06683 0.06696 -3.09853 D24 1.17892 -0.00019 0.00000 0.06390 0.06395 1.24288 D25 1.18099 0.00000 0.00000 0.08263 0.08288 1.26387 D26 -1.05203 -0.00011 0.00000 0.07215 0.07252 -0.97951 D27 -2.99081 -0.00022 0.00000 0.06922 0.06952 -2.92129 D28 -0.60730 0.00011 0.00000 0.00770 0.00780 -0.59950 D29 2.70882 0.00018 0.00000 -0.00881 -0.00865 2.70017 D30 1.20220 -0.00037 0.00000 0.01458 0.01414 1.21634 D31 -1.76486 -0.00030 0.00000 -0.00193 -0.00232 -1.76717 D32 2.96627 -0.00030 0.00000 0.01527 0.01521 2.98148 D33 -0.00079 -0.00023 0.00000 -0.00124 -0.00124 -0.00203 D34 1.14727 -0.00023 0.00000 0.05924 0.05849 1.20576 D35 -1.01507 -0.00015 0.00000 0.06257 0.06220 -0.95287 D36 -3.02954 -0.00005 0.00000 0.07145 0.07084 -2.95869 D37 2.93389 0.00012 0.00000 0.06305 0.06281 2.99670 D38 0.77155 0.00019 0.00000 0.06637 0.06653 0.83808 D39 -1.24291 0.00029 0.00000 0.07525 0.07517 -1.16775 D40 -0.57224 -0.00021 0.00000 0.08505 0.08519 -0.48705 D41 -2.73458 -0.00014 0.00000 0.08838 0.08890 -2.64568 D42 1.53414 -0.00003 0.00000 0.09726 0.09754 1.63169 D43 -1.08760 0.00004 0.00000 0.06230 0.06240 -1.02520 D44 2.96849 -0.00016 0.00000 0.05726 0.05720 3.02570 D45 0.85637 0.00011 0.00000 0.06067 0.06033 0.91669 D46 3.13607 0.00017 0.00000 0.07188 0.07198 -3.07513 D47 0.90898 -0.00002 0.00000 0.06683 0.06679 0.97577 D48 -1.20314 0.00024 0.00000 0.07024 0.06991 -1.13324 D49 1.01938 0.00046 0.00000 0.07641 0.07624 1.09562 D50 -1.20771 0.00026 0.00000 0.07137 0.07105 -1.13666 D51 2.96335 0.00053 0.00000 0.07478 0.07417 3.03752 D52 -2.71716 0.00003 0.00000 -0.01004 -0.01044 -2.72760 D53 0.59533 0.00006 0.00000 -0.01005 -0.01030 0.58504 D54 1.77947 0.00029 0.00000 0.02001 0.02054 1.80001 D55 -1.19123 0.00032 0.00000 0.02000 0.02069 -1.17054 D56 0.04336 -0.00027 0.00000 0.01231 0.01229 0.05565 D57 -2.92734 -0.00023 0.00000 0.01230 0.01244 -2.91490 D58 0.01866 -0.00005 0.00000 -0.08392 -0.08417 -0.06551 D59 1.78826 0.00033 0.00000 -0.10057 -0.10122 1.68704 D60 -1.83658 0.00002 0.00000 -0.06824 -0.06876 -1.90534 D61 -1.78576 -0.00019 0.00000 -0.10616 -0.10592 -1.89168 D62 -0.01616 0.00019 0.00000 -0.12281 -0.12297 -0.13913 D63 2.64219 -0.00012 0.00000 -0.09048 -0.09051 2.55168 D64 1.86409 -0.00015 0.00000 -0.07901 -0.07896 1.78513 D65 -2.64950 0.00023 0.00000 -0.09566 -0.09600 -2.74550 D66 0.00885 -0.00008 0.00000 -0.06333 -0.06354 -0.05469 D67 -1.24862 0.00092 0.00000 0.19521 0.19407 -1.05455 D68 1.92603 0.00022 0.00000 0.03042 0.02925 1.95529 D69 0.42337 0.00045 0.00000 0.19655 0.19635 0.61972 D70 -2.68516 -0.00025 0.00000 0.03176 0.03153 -2.65364 D71 3.08949 0.00049 0.00000 0.17715 0.17735 -3.01635 D72 -0.01904 -0.00021 0.00000 0.01236 0.01253 -0.00651 D73 1.22325 -0.00060 0.00000 -0.00648 -0.00548 1.21777 D74 -1.94534 0.00008 0.00000 0.10654 0.10758 -1.83776 D75 -3.11052 -0.00033 0.00000 -0.01827 -0.01855 -3.12908 D76 0.00407 0.00034 0.00000 0.09476 0.09451 0.09858 D77 -0.42117 -0.00051 0.00000 0.01539 0.01505 -0.40612 D78 2.69342 0.00017 0.00000 0.12842 0.12812 2.82154 D79 0.00793 -0.00005 0.00000 -0.03463 -0.03456 -0.02663 D80 2.97492 -0.00003 0.00000 -0.01585 -0.01606 2.95887 D81 -2.96279 -0.00009 0.00000 -0.03618 -0.03596 -2.99874 D82 0.00420 -0.00007 0.00000 -0.01740 -0.01745 -0.01325 D83 0.02156 0.00043 0.00000 0.04709 0.04677 0.06832 D84 -3.09394 -0.00012 0.00000 -0.08288 -0.08382 3.10542 D85 -0.01601 -0.00048 0.00000 -0.08681 -0.08644 -0.10245 D86 3.10429 0.00005 0.00000 0.00234 0.00272 3.10701 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.457542 0.001800 NO RMS Displacement 0.076553 0.001200 NO Predicted change in Energy=-2.974305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007671 0.785771 1.446789 2 6 0 -1.387347 1.361101 0.107709 3 6 0 -1.385691 -1.371756 0.160484 4 6 0 -0.924764 -0.745708 1.447734 5 1 0 -0.036180 1.226632 1.806131 6 1 0 -1.800793 1.113826 2.180972 7 1 0 0.128043 -1.070893 1.685981 8 1 0 -1.566782 -1.156712 2.279251 9 6 0 0.286903 0.720124 -1.081762 10 1 0 -0.012989 1.396342 -1.886554 11 6 0 0.278046 -0.688699 -1.135002 12 1 0 -0.137746 -1.308196 -1.930362 13 1 0 -1.209324 -2.456845 0.066500 14 1 0 -1.241745 2.451588 -0.004871 15 6 0 -2.338658 -0.731729 -0.652186 16 1 0 -2.961347 -1.304949 -1.357621 17 6 0 -2.332161 0.675518 -0.695568 18 1 0 -2.941087 1.208303 -1.444417 19 6 0 1.397932 1.111400 -0.161874 20 6 0 1.421180 -1.168546 -0.317451 21 8 0 1.778642 2.165626 0.323666 22 8 0 1.878604 -2.264838 -0.033735 23 8 0 2.020802 -0.058634 0.319698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506085 0.000000 3 C 2.540158 2.733368 0.000000 4 C 1.533722 2.539349 1.503796 0.000000 5 H 1.125735 2.174482 3.358713 2.192750 0.000000 6 H 1.129463 2.128497 3.229984 2.182414 1.807509 7 H 2.189581 3.271383 2.170035 1.127346 2.306519 8 H 2.186056 3.329741 2.137337 1.128066 2.871744 9 C 2.841443 2.151466 2.952408 3.164672 2.949721 10 H 3.531766 2.422229 3.706353 4.066594 3.696656 11 C 3.239255 2.918826 2.216500 2.849653 3.523846 12 H 4.067753 3.583348 2.435784 3.513875 4.516309 13 H 3.529933 3.822317 1.103339 2.217380 4.239173 14 H 2.221948 1.105909 3.829625 3.526080 2.496724 15 C 2.912049 2.421233 1.406489 2.531591 3.896139 16 H 4.006579 3.425272 2.189018 3.511473 4.997482 17 C 2.521135 1.417023 2.412460 2.931620 3.440022 18 H 3.503670 2.201488 3.413455 4.030913 4.359459 19 C 2.912174 2.809414 3.744134 3.381508 2.437827 20 C 3.582069 3.803644 2.854513 2.966163 3.517155 21 O 3.305895 3.273742 4.748969 4.128897 2.524478 22 O 4.452949 4.881995 3.389829 3.515875 4.386555 23 O 3.339912 3.698118 3.654291 3.228141 2.844745 6 7 8 9 10 6 H 0.000000 7 H 2.956082 0.000000 8 H 2.284680 1.797712 0.000000 9 C 3.893444 3.300512 4.272595 0.000000 10 H 4.452059 4.343979 5.127016 1.093114 0.000000 11 C 4.308868 2.850704 3.908906 1.409856 2.235381 12 H 5.053215 3.633854 4.448138 2.239315 2.707769 13 H 4.191721 2.516373 2.591214 3.694636 4.482488 14 H 2.622985 4.140432 4.282837 2.548417 2.482764 15 C 3.423763 3.415651 3.061001 3.030839 3.385423 16 H 4.440608 4.343113 3.897900 3.837727 4.033554 17 C 2.957862 3.843740 3.576650 2.647760 2.704921 18 H 3.801663 4.941021 4.620359 3.284777 2.967256 19 C 3.964942 3.128831 4.460151 1.494548 2.246422 20 C 4.672520 2.386520 3.958651 2.331916 3.331303 21 O 4.167519 3.880133 5.104322 2.507985 2.947340 22 O 5.464271 2.728990 4.295175 3.541450 4.518330 23 O 4.409489 2.544393 4.232775 2.361559 3.334788 11 12 13 14 15 11 C 0.000000 12 H 1.090531 0.000000 13 H 2.604269 2.540696 0.000000 14 H 3.667201 4.366040 4.909060 0.000000 15 C 2.661221 2.609609 2.183559 3.428665 0.000000 16 H 3.304995 2.881105 2.534674 4.347244 1.101800 17 C 2.977813 3.205510 3.413680 2.195562 1.407931 18 H 3.749290 3.798372 4.326106 2.550649 2.180431 19 C 2.332697 3.367536 4.425191 2.964566 4.195191 20 C 1.485058 2.247495 2.954096 4.504914 3.799899 21 O 3.539303 4.562962 5.510110 3.051631 5.128265 22 O 2.501757 2.928827 3.095515 5.655271 4.529702 23 O 2.355914 3.359093 4.031035 4.129259 4.516913 16 17 18 19 20 16 H 0.000000 17 C 2.180926 0.000000 18 H 2.514832 1.102463 0.000000 19 C 5.125609 3.793207 4.525637 0.000000 20 C 4.506341 4.198942 5.094001 2.285366 0.000000 21 O 6.110574 4.489762 5.130149 1.221508 3.414017 22 O 5.108737 5.178249 6.105911 3.412689 1.221305 23 O 5.402640 4.529684 5.416418 1.410269 1.413298 21 22 23 21 O 0.000000 22 O 4.445980 0.000000 23 O 2.237407 2.238854 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008119 0.866044 1.380416 2 6 0 -1.436675 1.303169 0.004351 3 6 0 -1.280705 -1.410963 0.288015 4 6 0 -0.839238 -0.652883 1.509418 5 1 0 -0.058423 1.388679 1.684077 6 1 0 -1.808952 1.211551 2.098036 7 1 0 0.233153 -0.898211 1.755792 8 1 0 -1.446422 -1.026002 2.383857 9 6 0 0.255576 0.655866 -1.155860 10 1 0 -0.092151 1.243375 -2.009568 11 6 0 0.325255 -0.750708 -1.089603 12 1 0 -0.065214 -1.457776 -1.822302 13 1 0 -1.044832 -2.488783 0.283050 14 1 0 -1.354066 2.386399 -0.202586 15 6 0 -2.278486 -0.896000 -0.559015 16 1 0 -2.876957 -1.560713 -1.202406 17 6 0 -2.351672 0.500623 -0.721359 18 1 0 -2.999138 0.933245 -1.501776 19 6 0 1.354551 1.184715 -0.292004 20 6 0 1.503945 -1.095457 -0.254596 21 8 0 1.681584 2.295874 0.095883 22 8 0 2.025878 -2.136723 0.112742 23 8 0 2.048339 0.096074 0.275781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084274 0.8861775 0.6792228 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 470.2412306848 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998715 0.034932 -0.005410 -0.036319 Ang= 5.81 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) = -0.471085178229E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005668745 -0.004152117 -0.010042093 2 6 -0.011090608 -0.015803069 -0.003901515 3 6 -0.004223504 0.013252679 -0.000629270 4 6 -0.004544858 0.003493272 -0.008874790 5 1 -0.001991690 -0.001171274 -0.001537149 6 1 0.002066133 -0.001063100 -0.001838422 7 1 -0.002481396 0.000611794 -0.001219547 8 1 0.000126025 0.001588546 -0.002422496 9 6 0.003137350 0.001635304 -0.000151076 10 1 -0.001772577 -0.000396835 0.000416864 11 6 0.000535923 -0.000408390 -0.001255973 12 1 0.000688185 0.000366619 -0.001493656 13 1 -0.000721041 0.001758891 0.000284501 14 1 -0.000630015 -0.003809366 0.000044223 15 6 0.012730092 0.008469863 0.009904088 16 1 0.002005684 0.000850987 0.001789572 17 6 0.014483025 -0.003182323 0.014573508 18 1 0.002512092 -0.000664519 0.002770683 19 6 -0.008231434 -0.003524175 0.007391692 20 6 -0.006200671 0.000798255 0.008380183 21 8 0.003050642 -0.001585460 -0.004364211 22 8 0.001342086 0.002319752 -0.002168117 23 8 0.004879301 0.000614666 -0.005656998 ------------------------------------------------------------------- Cartesian Forces: Max 0.015803069 RMS 0.005444930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025847339 RMS 0.003703670 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06791 -0.00221 0.00760 0.00915 0.01214 Eigenvalues --- 0.01279 0.01862 0.02017 0.02150 0.02253 Eigenvalues --- 0.02740 0.03199 0.03230 0.03526 0.03680 Eigenvalues --- 0.04108 0.04835 0.05056 0.05107 0.05415 Eigenvalues --- 0.07057 0.07206 0.07438 0.07552 0.08177 Eigenvalues --- 0.08626 0.08659 0.09045 0.09766 0.10393 Eigenvalues --- 0.11801 0.12757 0.12906 0.14805 0.15753 Eigenvalues --- 0.15823 0.20045 0.22209 0.24797 0.24914 Eigenvalues --- 0.27237 0.28902 0.29515 0.31195 0.31209 Eigenvalues --- 0.31233 0.31266 0.31434 0.32361 0.33165 Eigenvalues --- 0.33205 0.33441 0.33579 0.33881 0.33919 Eigenvalues --- 0.33966 0.34003 0.41097 0.43476 0.44318 Eigenvalues --- 0.49581 0.94891 0.94994 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D77 D63 1 -0.58502 -0.50060 0.15793 -0.14695 -0.14422 R15 R11 D52 D69 D40 1 0.14288 0.12885 0.12883 0.12876 -0.12590 RFO step: Lambda0=2.590277486D-04 Lambda=-7.23766440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08478658 RMS(Int)= 0.00332398 Iteration 2 RMS(Cart)= 0.00395909 RMS(Int)= 0.00078127 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00078126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84609 -0.01505 0.00000 -0.05266 -0.05287 2.79322 R2 2.89831 -0.01188 0.00000 -0.04480 -0.04484 2.85347 R3 2.12733 -0.00267 0.00000 -0.01212 -0.01212 2.11521 R4 2.13437 -0.00295 0.00000 -0.01042 -0.01042 2.12395 R5 4.06568 -0.00198 0.00000 -0.04732 -0.04767 4.01801 R6 2.08987 -0.00384 0.00000 -0.01370 -0.01370 2.07616 R7 2.67778 -0.02585 0.00000 -0.06974 -0.06958 2.60820 R8 2.84176 -0.01582 0.00000 -0.05042 -0.05022 2.79155 R9 4.18858 -0.00309 0.00000 -0.08079 -0.08082 4.10776 R10 2.08501 -0.00187 0.00000 -0.00417 -0.00417 2.08084 R11 2.65788 -0.01902 0.00000 -0.04567 -0.04519 2.61269 R12 2.13038 -0.00275 0.00000 -0.00906 -0.00906 2.12132 R13 2.13174 -0.00244 0.00000 -0.01166 -0.01166 2.12007 R14 2.06569 -0.00007 0.00000 0.00084 0.00084 2.06652 R15 2.66424 -0.00507 0.00000 0.00397 0.00306 2.66730 R16 2.82429 -0.00212 0.00000 -0.00174 -0.00214 2.82215 R17 2.06080 0.00062 0.00000 0.00486 0.00486 2.06566 R18 2.80635 -0.00065 0.00000 -0.00248 -0.00224 2.80412 R19 2.08210 -0.00272 0.00000 -0.01016 -0.01016 2.07194 R20 2.66060 -0.01394 0.00000 -0.03915 -0.03849 2.62211 R21 2.08335 -0.00359 0.00000 -0.01305 -0.01305 2.07030 R22 2.30832 -0.00215 0.00000 -0.00228 -0.00228 2.30604 R23 2.66502 -0.00200 0.00000 -0.00848 -0.00847 2.65655 R24 2.30793 -0.00208 0.00000 -0.00333 -0.00333 2.30460 R25 2.67075 -0.00226 0.00000 -0.00349 -0.00309 2.66766 A1 1.97754 0.00046 0.00000 -0.00518 -0.00785 1.96969 A2 1.93025 -0.00024 0.00000 -0.00120 -0.00045 1.92980 A3 1.86499 -0.00016 0.00000 -0.00425 -0.00339 1.86160 A4 1.92218 0.00020 0.00000 0.00169 0.00237 1.92455 A5 1.90454 -0.00059 0.00000 -0.00064 0.00020 1.90474 A6 1.85955 0.00029 0.00000 0.01042 0.01001 1.86956 A7 1.75338 0.00263 0.00000 0.01974 0.01897 1.77235 A8 2.01972 0.00046 0.00000 0.01098 0.01136 2.03108 A9 2.07977 -0.00162 0.00000 -0.02476 -0.02562 2.05415 A10 1.70624 -0.00160 0.00000 -0.01323 -0.01262 1.69362 A11 1.63215 -0.00009 0.00000 0.01812 0.01831 1.65047 A12 2.10267 0.00078 0.00000 0.00311 0.00338 2.10605 A13 1.71322 0.00350 0.00000 0.01778 0.01746 1.73069 A14 2.01900 0.00059 0.00000 -0.00662 -0.00697 2.01203 A15 2.10927 -0.00260 0.00000 -0.00870 -0.00935 2.09992 A16 1.70450 -0.00154 0.00000 0.03032 0.03093 1.73542 A17 1.60144 -0.00107 0.00000 -0.00574 -0.00606 1.59538 A18 2.10205 0.00171 0.00000 0.00099 0.00103 2.10308 A19 1.98079 -0.00080 0.00000 -0.00124 -0.00307 1.97772 A20 1.91627 0.00120 0.00000 0.00220 0.00236 1.91863 A21 1.91081 -0.00076 0.00000 -0.00132 -0.00039 1.91042 A22 1.92523 -0.00035 0.00000 -0.00313 -0.00242 1.92281 A23 1.88057 0.00032 0.00000 0.00264 0.00306 1.88364 A24 1.84484 0.00044 0.00000 0.00101 0.00073 1.84557 A25 1.58004 0.00018 0.00000 0.00834 0.00942 1.58946 A26 1.88988 -0.00217 0.00000 0.00166 -0.00070 1.88918 A27 1.73170 0.00259 0.00000 0.04407 0.04560 1.77730 A28 2.20017 -0.00017 0.00000 -0.01028 -0.00991 2.19026 A29 2.08880 0.00029 0.00000 -0.01074 -0.01145 2.07735 A30 1.86452 -0.00029 0.00000 -0.00644 -0.00760 1.85693 A31 1.86564 -0.00255 0.00000 -0.01924 -0.02152 1.84412 A32 1.53581 0.00106 0.00000 0.03125 0.03191 1.56772 A33 1.72789 0.00147 0.00000 0.00513 0.00645 1.73435 A34 2.21129 -0.00045 0.00000 -0.00953 -0.00902 2.20226 A35 1.87261 0.00022 0.00000 -0.00093 -0.00135 1.87126 A36 2.10766 0.00025 0.00000 0.00179 0.00164 2.10931 A37 2.11311 -0.00172 0.00000 -0.00469 -0.00443 2.10868 A38 2.05953 0.00198 0.00000 0.00290 0.00232 2.06185 A39 2.09773 -0.00013 0.00000 0.00227 0.00257 2.10030 A40 2.05917 0.00224 0.00000 0.00037 -0.00052 2.05865 A41 2.11707 -0.00240 0.00000 -0.00535 -0.00490 2.11217 A42 2.09603 0.00024 0.00000 0.00579 0.00618 2.10221 A43 2.34942 0.00054 0.00000 0.00370 0.00277 2.35219 A44 1.89790 0.00148 0.00000 0.01064 0.00669 1.90459 A45 2.02934 -0.00165 0.00000 -0.00202 -0.00296 2.02638 A46 2.35496 0.00072 0.00000 0.00416 0.00337 2.35833 A47 1.89760 0.00068 0.00000 0.00689 0.00444 1.90204 A48 2.02786 -0.00117 0.00000 -0.00437 -0.00515 2.02271 A49 1.88622 -0.00172 0.00000 -0.00160 -0.00359 1.88263 D1 -1.09828 -0.00105 0.00000 0.08470 0.08562 -1.01266 D2 -2.91285 -0.00078 0.00000 0.08583 0.08611 -2.82674 D3 0.64785 -0.00005 0.00000 0.11083 0.11061 0.75846 D4 1.06961 -0.00063 0.00000 0.08214 0.08256 1.15217 D5 -0.74496 -0.00036 0.00000 0.08327 0.08306 -0.66191 D6 2.81574 0.00038 0.00000 0.10827 0.10755 2.92329 D7 3.08679 -0.00049 0.00000 0.09148 0.09230 -3.10410 D8 1.27222 -0.00022 0.00000 0.09262 0.09279 1.36502 D9 -1.45026 0.00051 0.00000 0.11762 0.11729 -1.33297 D10 -0.11206 0.00025 0.00000 -0.12053 -0.12069 -0.23276 D11 2.05144 0.00012 0.00000 -0.12384 -0.12428 1.92716 D12 -2.21379 0.00090 0.00000 -0.12214 -0.12229 -2.33607 D13 -2.28433 0.00006 0.00000 -0.11643 -0.11614 -2.40047 D14 -0.12083 -0.00006 0.00000 -0.11974 -0.11972 -0.24055 D15 1.89713 0.00072 0.00000 -0.11804 -0.11773 1.77940 D16 1.96341 -0.00006 0.00000 -0.12961 -0.12975 1.83366 D17 -2.15627 -0.00018 0.00000 -0.13292 -0.13334 -2.28961 D18 -0.13832 0.00060 0.00000 -0.13122 -0.13134 -0.26966 D19 -2.91589 -0.00091 0.00000 0.06549 0.06504 -2.85085 D20 1.12391 -0.00020 0.00000 0.07264 0.07196 1.19587 D21 -0.81786 -0.00031 0.00000 0.06080 0.06105 -0.75681 D22 -0.85515 -0.00021 0.00000 0.07826 0.07809 -0.77706 D23 -3.09853 0.00049 0.00000 0.08542 0.08501 -3.01352 D24 1.24288 0.00039 0.00000 0.07357 0.07410 1.31698 D25 1.26387 0.00032 0.00000 0.08296 0.08308 1.34695 D26 -0.97951 0.00102 0.00000 0.09012 0.09000 -0.88951 D27 -2.92129 0.00092 0.00000 0.07827 0.07909 -2.84220 D28 -0.59950 -0.00054 0.00000 -0.03071 -0.03020 -0.62970 D29 2.70017 -0.00109 0.00000 -0.03702 -0.03635 2.66381 D30 1.21634 0.00214 0.00000 -0.00208 -0.00319 1.21316 D31 -1.76717 0.00159 0.00000 -0.00839 -0.00934 -1.77651 D32 2.98148 0.00035 0.00000 -0.00596 -0.00613 2.97536 D33 -0.00203 -0.00020 0.00000 -0.01227 -0.01228 -0.01431 D34 1.20576 0.00105 0.00000 0.07391 0.07285 1.27861 D35 -0.95287 0.00033 0.00000 0.07433 0.07385 -0.87902 D36 -2.95869 -0.00019 0.00000 0.07331 0.07255 -2.88615 D37 2.99670 0.00129 0.00000 0.11607 0.11546 3.11216 D38 0.83808 0.00057 0.00000 0.11650 0.11646 0.95454 D39 -1.16775 0.00004 0.00000 0.11547 0.11516 -1.05259 D40 -0.48705 0.00072 0.00000 0.07159 0.07140 -0.41565 D41 -2.64568 0.00000 0.00000 0.07201 0.07240 -2.57328 D42 1.63169 -0.00053 0.00000 0.07098 0.07110 1.70279 D43 -1.02520 0.00048 0.00000 0.08855 0.08920 -0.93600 D44 3.02570 0.00106 0.00000 0.09120 0.09181 3.11751 D45 0.91669 0.00056 0.00000 0.08399 0.08400 1.00070 D46 -3.07513 -0.00057 0.00000 0.08437 0.08436 -2.99077 D47 0.97577 0.00001 0.00000 0.08701 0.08698 1.06275 D48 -1.13324 -0.00049 0.00000 0.07981 0.07917 -1.05407 D49 1.09562 -0.00194 0.00000 0.08083 0.08067 1.17629 D50 -1.13666 -0.00135 0.00000 0.08347 0.08328 -1.05338 D51 3.03752 -0.00186 0.00000 0.07627 0.07547 3.11299 D52 -2.72760 0.00099 0.00000 0.01474 0.01441 -2.71320 D53 0.58504 0.00015 0.00000 0.01129 0.01107 0.59611 D54 1.80001 -0.00209 0.00000 -0.00137 -0.00101 1.79899 D55 -1.17054 -0.00293 0.00000 -0.00481 -0.00435 -1.17489 D56 0.05565 0.00012 0.00000 -0.03345 -0.03365 0.02200 D57 -2.91490 -0.00072 0.00000 -0.03689 -0.03698 -2.95188 D58 -0.06551 -0.00034 0.00000 -0.10405 -0.10366 -0.16917 D59 1.68704 -0.00121 0.00000 -0.08257 -0.08296 1.60408 D60 -1.90534 -0.00105 0.00000 -0.10161 -0.10168 -2.00702 D61 -1.89168 0.00132 0.00000 -0.11120 -0.11044 -2.00212 D62 -0.13913 0.00046 0.00000 -0.08972 -0.08975 -0.22888 D63 2.55168 0.00062 0.00000 -0.10876 -0.10846 2.44321 D64 1.78513 0.00157 0.00000 -0.05635 -0.05566 1.72948 D65 -2.74550 0.00070 0.00000 -0.03486 -0.03496 -2.78046 D66 -0.05469 0.00086 0.00000 -0.05391 -0.05368 -0.10837 D67 -1.05455 -0.00385 0.00000 0.01225 0.01072 -1.04382 D68 1.95529 -0.00023 0.00000 0.13596 0.13426 2.08955 D69 0.61972 -0.00205 0.00000 0.04562 0.04574 0.66545 D70 -2.65364 0.00157 0.00000 0.16934 0.16928 -2.48436 D71 -3.01635 -0.00242 0.00000 -0.00499 -0.00435 -3.02070 D72 -0.00651 0.00120 0.00000 0.11873 0.11919 0.11267 D73 1.21777 0.00306 0.00000 0.09526 0.09676 1.31453 D74 -1.83776 -0.00043 0.00000 -0.00827 -0.00643 -1.84419 D75 -3.12908 0.00093 0.00000 0.07611 0.07552 -3.05355 D76 0.09858 -0.00256 0.00000 -0.02742 -0.02767 0.07092 D77 -0.40612 0.00086 0.00000 0.05497 0.05475 -0.35137 D78 2.82154 -0.00263 0.00000 -0.04856 -0.04843 2.77310 D79 -0.02663 0.00020 0.00000 -0.03025 -0.03036 -0.05699 D80 2.95887 0.00050 0.00000 -0.02506 -0.02529 2.93358 D81 -2.99874 -0.00046 0.00000 -0.03295 -0.03297 -3.03171 D82 -0.01325 -0.00017 0.00000 -0.02777 -0.02789 -0.04114 D83 0.06832 -0.00286 0.00000 -0.13628 -0.13685 -0.06853 D84 3.10542 0.00014 0.00000 -0.03789 -0.03886 3.06657 D85 -0.10245 0.00346 0.00000 0.10273 0.10294 0.00048 D86 3.10701 0.00062 0.00000 0.02073 0.02163 3.12865 Item Value Threshold Converged? Maximum Force 0.025847 0.000450 NO RMS Force 0.003704 0.000300 NO Maximum Displacement 0.372593 0.001800 NO RMS Displacement 0.084719 0.001200 NO Predicted change in Energy=-5.154312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099108 0.822112 1.429276 2 6 0 -1.407791 1.353323 0.084904 3 6 0 -1.346622 -1.331201 0.192368 4 6 0 -0.895702 -0.674102 1.436185 5 1 0 -0.203310 1.337210 1.859509 6 1 0 -1.974834 1.077882 2.085737 7 1 0 0.183881 -0.912598 1.630479 8 1 0 -1.465632 -1.124822 2.290983 9 6 0 0.292522 0.720185 -1.023686 10 1 0 0.060994 1.429572 -1.823080 11 6 0 0.247308 -0.685978 -1.137367 12 1 0 -0.208340 -1.253097 -1.953228 13 1 0 -1.186566 -2.419853 0.150980 14 1 0 -1.266569 2.433553 -0.057264 15 6 0 -2.302353 -0.731624 -0.606760 16 1 0 -2.929257 -1.330362 -1.278065 17 6 0 -2.310724 0.653439 -0.689582 18 1 0 -2.913607 1.160446 -1.450974 19 6 0 1.406911 1.031108 -0.079355 20 6 0 1.413967 -1.224330 -0.395097 21 8 0 1.821342 2.046105 0.456524 22 8 0 1.897638 -2.331753 -0.230902 23 8 0 2.091717 -0.156486 0.231926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478110 0.000000 3 C 2.495588 2.687371 0.000000 4 C 1.509993 2.489709 1.477223 0.000000 5 H 1.119321 2.144821 3.347677 2.168868 0.000000 6 H 1.123947 2.097794 3.127807 2.157752 1.804641 7 H 2.166970 3.171218 2.141455 1.122555 2.294343 8 H 2.160423 3.318333 2.112093 1.121895 2.800219 9 C 2.822064 2.126241 2.893746 3.067063 2.989881 10 H 3.506089 2.409055 3.696659 3.995437 3.693217 11 C 3.267235 2.896903 2.173735 2.815987 3.643846 12 H 4.067099 3.519388 2.430097 3.506540 4.609413 13 H 3.485975 3.780233 1.101132 2.187235 4.242804 14 H 2.198770 1.098659 3.773871 3.467774 2.450818 15 C 2.829723 2.371843 1.382577 2.481048 3.842985 16 H 3.913091 3.372641 2.160303 3.454443 4.938735 17 C 2.446635 1.380201 2.376158 2.878114 3.377366 18 H 3.420923 2.159537 3.371101 3.971548 4.282085 19 C 2.932537 2.837842 3.638170 3.241393 2.538839 20 C 3.719114 3.851885 2.824427 2.998485 3.776285 21 O 3.312617 3.323454 4.638100 3.967567 2.563224 22 O 4.656559 4.960381 3.421328 3.650991 4.716471 23 O 3.545795 3.814144 3.633689 3.262336 3.185484 6 7 8 9 10 6 H 0.000000 7 H 2.971418 0.000000 8 H 2.270091 1.789468 0.000000 9 C 3.864888 3.118072 4.181170 0.000000 10 H 4.421213 4.174677 5.077502 1.093556 0.000000 11 C 4.293893 2.777831 3.857503 1.411475 2.231696 12 H 4.986702 3.621150 4.428381 2.238025 2.699296 13 H 4.074162 2.517708 2.516862 3.664339 4.502376 14 H 2.632857 4.018583 4.268011 2.510053 2.426624 15 C 3.260539 3.349529 3.041647 3.002491 3.425728 16 H 4.245671 4.280862 3.862971 3.827442 4.105591 17 C 2.827608 3.749428 3.572136 2.625446 2.740847 18 H 3.660113 4.836041 4.617501 3.264301 3.009841 19 C 4.015720 2.863097 4.303259 1.493418 2.238491 20 C 4.789435 2.390239 3.939164 2.331074 3.303464 21 O 4.242964 3.579577 4.921810 2.507265 2.945425 22 O 5.655835 2.900983 4.373577 3.538252 4.478376 23 O 4.636499 2.483444 4.222810 2.362672 3.295826 11 12 13 14 15 11 C 0.000000 12 H 1.093101 0.000000 13 H 2.592712 2.597294 0.000000 14 H 3.631793 4.278542 4.858530 0.000000 15 C 2.604688 2.543580 2.160849 3.375372 0.000000 16 H 3.244317 2.804497 2.503224 4.292079 1.096425 17 C 2.921998 3.106718 3.378668 2.158446 1.387562 18 H 3.674100 3.660043 4.285728 2.505187 2.160152 19 C 2.326468 3.367199 4.322997 3.019078 4.140533 20 C 1.483874 2.249552 2.913803 4.547474 3.754809 21 O 3.533037 4.561935 5.393111 3.154250 5.084408 22 O 2.500768 2.926610 3.109005 5.722805 4.510167 23 O 2.357365 3.356742 3.984535 4.250885 4.510213 16 17 18 19 20 16 H 0.000000 17 C 2.159713 0.000000 18 H 2.496852 1.095555 0.000000 19 C 5.080925 3.786267 4.534858 0.000000 20 C 4.433336 4.181634 5.052715 2.277443 0.000000 21 O 6.080914 4.508552 5.180992 1.220302 3.403962 22 O 5.039668 5.179968 6.068946 3.401854 1.219542 23 O 5.372917 4.570190 5.442401 1.405787 1.411663 21 22 23 21 O 0.000000 22 O 4.432157 0.000000 23 O 2.230461 2.232411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218127 0.932107 1.262037 2 6 0 -1.569322 1.181059 -0.151998 3 6 0 -1.147631 -1.412699 0.410639 4 6 0 -0.814333 -0.499339 1.522788 5 1 0 -0.408903 1.630073 1.595021 6 1 0 -2.133157 1.173089 1.868587 7 1 0 0.283555 -0.551720 1.750881 8 1 0 -1.334755 -0.872605 2.443918 9 6 0 0.222508 0.607972 -1.142865 10 1 0 -0.087089 1.133549 -2.050490 11 6 0 0.370208 -0.789951 -1.015359 12 1 0 0.011627 -1.543755 -1.721100 13 1 0 -0.840971 -2.460427 0.554581 14 1 0 -1.572780 2.230700 -0.476487 15 6 0 -2.159779 -1.093238 -0.475376 16 1 0 -2.686574 -1.876863 -1.032661 17 6 0 -2.353837 0.243533 -0.792727 18 1 0 -3.004669 0.527244 -1.627093 19 6 0 1.265777 1.223468 -0.269336 20 6 0 1.584138 -1.030439 -0.196568 21 8 0 1.528441 2.361449 0.084423 22 8 0 2.209867 -2.017491 0.151962 23 8 0 2.098704 0.210527 0.237043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401502 0.8812418 0.6764324 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 471.6359517860 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998859 0.031651 0.007488 -0.034983 Ang= 5.48 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) = -0.469490934292E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.002852091 0.003986749 0.009484201 2 6 0.013401371 0.015267124 0.000999177 3 6 0.009321731 -0.013472125 0.000867998 4 6 0.005134042 -0.003566951 0.009318068 5 1 0.002508417 0.001306339 0.001497625 6 1 -0.000864889 0.001213422 0.002786495 7 1 0.002032515 -0.000795991 0.001118867 8 1 -0.002094894 -0.000964696 0.002547342 9 6 -0.000576075 0.004365666 0.003255971 10 1 -0.002433729 0.000289961 0.000384154 11 6 -0.002898420 -0.005080580 -0.000297889 12 1 0.002688040 0.000607761 -0.001257730 13 1 0.000985267 -0.001823093 -0.001471384 14 1 0.000352840 0.003523629 0.000061171 15 6 -0.012646518 -0.002269095 -0.009856692 16 1 -0.001414520 -0.001813523 -0.002164185 17 6 -0.016032593 -0.002013366 -0.014375116 18 1 -0.002211371 0.001486292 -0.002566811 19 6 0.000662407 0.001764248 -0.002801943 20 6 0.000609756 0.000536017 0.000591319 21 8 0.000857137 0.001204017 -0.000451642 22 8 0.000038307 -0.001787376 0.000506922 23 8 -0.000270911 -0.001964428 0.001824083 ------------------------------------------------------------------- Cartesian Forces: Max 0.016032593 RMS 0.005161937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025863326 RMS 0.003587141 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07079 -0.00238 0.00782 0.00900 0.01201 Eigenvalues --- 0.01286 0.01868 0.02023 0.02160 0.02272 Eigenvalues --- 0.02803 0.03235 0.03286 0.03568 0.03729 Eigenvalues --- 0.04083 0.04872 0.05090 0.05131 0.05451 Eigenvalues --- 0.06903 0.07188 0.07380 0.07467 0.08102 Eigenvalues --- 0.08540 0.08621 0.08975 0.09521 0.10260 Eigenvalues --- 0.11778 0.12686 0.12964 0.14884 0.15776 Eigenvalues --- 0.15835 0.19912 0.22150 0.25001 0.25010 Eigenvalues --- 0.27185 0.28675 0.29376 0.31195 0.31209 Eigenvalues --- 0.31233 0.31271 0.31416 0.32282 0.33165 Eigenvalues --- 0.33201 0.33440 0.33578 0.33777 0.33914 Eigenvalues --- 0.33967 0.34007 0.41306 0.43488 0.46412 Eigenvalues --- 0.50363 0.94892 0.95001 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 R15 1 -0.58423 -0.49669 -0.16100 0.14480 0.14275 D69 D77 D70 R11 R7 1 0.13680 -0.13501 0.13259 0.13116 0.12896 RFO step: Lambda0=9.429200701D-04 Lambda=-5.18348447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08232564 RMS(Int)= 0.00274200 Iteration 2 RMS(Cart)= 0.00356931 RMS(Int)= 0.00063522 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00063521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79322 0.01554 0.00000 0.01792 0.01778 2.81100 R2 2.85347 0.01172 0.00000 0.01718 0.01695 2.87042 R3 2.11521 0.00318 0.00000 0.00605 0.00605 2.12126 R4 2.12395 0.00258 0.00000 0.00327 0.00327 2.12722 R5 4.01801 -0.00053 0.00000 0.03749 0.03732 4.05533 R6 2.07616 0.00350 0.00000 0.00505 0.00505 2.08121 R7 2.60820 0.02586 0.00000 0.02298 0.02318 2.63138 R8 2.79155 0.01517 0.00000 0.01761 0.01757 2.80911 R9 4.10776 0.00017 0.00000 0.01069 0.01060 4.11837 R10 2.08084 0.00200 0.00000 0.00142 0.00142 2.08226 R11 2.61269 0.02035 0.00000 0.01697 0.01740 2.63009 R12 2.12132 0.00232 0.00000 0.00241 0.00241 2.12373 R13 2.12007 0.00339 0.00000 0.00567 0.00567 2.12575 R14 2.06652 0.00042 0.00000 -0.00080 -0.00080 2.06572 R15 2.66730 0.00770 0.00000 0.00106 0.00020 2.66750 R16 2.82215 0.00023 0.00000 -0.00482 -0.00515 2.81700 R17 2.06566 -0.00050 0.00000 -0.00125 -0.00125 2.06441 R18 2.80412 0.00105 0.00000 0.00367 0.00376 2.80787 R19 2.07194 0.00312 0.00000 0.00433 0.00433 2.07627 R20 2.62211 0.01020 0.00000 0.01073 0.01139 2.63350 R21 2.07030 0.00369 0.00000 0.00540 0.00540 2.07570 R22 2.30604 0.00109 0.00000 0.00041 0.00041 2.30645 R23 2.65655 0.00272 0.00000 0.00483 0.00505 2.66160 R24 2.30460 0.00171 0.00000 0.00143 0.00143 2.30603 R25 2.66766 0.00051 0.00000 -0.00218 -0.00170 2.66595 A1 1.96969 -0.00075 0.00000 0.01033 0.00772 1.97741 A2 1.92980 0.00061 0.00000 -0.00300 -0.00218 1.92762 A3 1.86160 0.00054 0.00000 0.00561 0.00635 1.86795 A4 1.92455 -0.00028 0.00000 -0.00390 -0.00333 1.92122 A5 1.90474 0.00057 0.00000 -0.00039 0.00049 1.90523 A6 1.86956 -0.00065 0.00000 -0.00935 -0.00974 1.85982 A7 1.77235 -0.00207 0.00000 -0.01357 -0.01408 1.75827 A8 2.03108 -0.00041 0.00000 -0.00663 -0.00638 2.02471 A9 2.05415 0.00164 0.00000 0.02205 0.02129 2.07544 A10 1.69362 0.00159 0.00000 0.00608 0.00668 1.70031 A11 1.65047 -0.00038 0.00000 -0.01729 -0.01739 1.63308 A12 2.10605 -0.00087 0.00000 -0.00431 -0.00405 2.10201 A13 1.73069 -0.00191 0.00000 0.00276 0.00220 1.73289 A14 2.01203 -0.00005 0.00000 0.00700 0.00727 2.01930 A15 2.09992 0.00188 0.00000 -0.00189 -0.00247 2.09745 A16 1.73542 0.00091 0.00000 -0.02538 -0.02470 1.71072 A17 1.59538 0.00013 0.00000 0.01172 0.01140 1.60678 A18 2.10308 -0.00149 0.00000 -0.00118 -0.00084 2.10224 A19 1.97772 0.00088 0.00000 0.00578 0.00347 1.98120 A20 1.91863 -0.00089 0.00000 0.00009 0.00048 1.91910 A21 1.91042 0.00020 0.00000 -0.00428 -0.00329 1.90714 A22 1.92281 -0.00037 0.00000 -0.00052 0.00024 1.92306 A23 1.88364 0.00011 0.00000 -0.00588 -0.00523 1.87841 A24 1.84557 0.00004 0.00000 0.00458 0.00423 1.84980 A25 1.58946 -0.00144 0.00000 -0.01388 -0.01295 1.57651 A26 1.88918 0.00262 0.00000 -0.00255 -0.00460 1.88458 A27 1.77730 -0.00014 0.00000 -0.02576 -0.02447 1.75283 A28 2.19026 -0.00001 0.00000 0.00347 0.00363 2.19389 A29 2.07735 0.00045 0.00000 0.01422 0.01386 2.09121 A30 1.85693 -0.00096 0.00000 0.00691 0.00620 1.86313 A31 1.84412 0.00169 0.00000 0.02015 0.01804 1.86216 A32 1.56772 -0.00001 0.00000 -0.01056 -0.00990 1.55782 A33 1.73435 -0.00136 0.00000 0.00054 0.00182 1.73617 A34 2.20226 0.00003 0.00000 -0.00104 -0.00066 2.20161 A35 1.87126 -0.00026 0.00000 -0.00102 -0.00140 1.86986 A36 2.10931 0.00004 0.00000 -0.00229 -0.00225 2.10706 A37 2.10868 0.00037 0.00000 -0.00212 -0.00178 2.10690 A38 2.06185 -0.00098 0.00000 0.00066 -0.00004 2.06181 A39 2.10030 0.00050 0.00000 0.00117 0.00150 2.10180 A40 2.05865 -0.00241 0.00000 0.00211 0.00118 2.05984 A41 2.11217 0.00144 0.00000 -0.00376 -0.00332 2.10885 A42 2.10221 0.00084 0.00000 0.00001 0.00041 2.10263 A43 2.35219 -0.00039 0.00000 0.00019 0.00078 2.35296 A44 1.90459 0.00022 0.00000 0.00074 -0.00043 1.90417 A45 2.02638 0.00016 0.00000 -0.00095 -0.00037 2.02601 A46 2.35833 -0.00042 0.00000 -0.00289 -0.00262 2.35570 A47 1.90204 -0.00005 0.00000 0.00127 0.00068 1.90272 A48 2.02271 0.00046 0.00000 0.00176 0.00204 2.02475 A49 1.88263 0.00124 0.00000 0.00175 0.00114 1.88377 D1 -1.01266 0.00101 0.00000 -0.08098 -0.07997 -1.09263 D2 -2.82674 0.00047 0.00000 -0.07823 -0.07783 -2.90457 D3 0.75846 -0.00011 0.00000 -0.10213 -0.10220 0.65626 D4 1.15217 0.00055 0.00000 -0.08077 -0.08030 1.07187 D5 -0.66191 0.00000 0.00000 -0.07801 -0.07817 -0.74008 D6 2.92329 -0.00058 0.00000 -0.10192 -0.10254 2.82075 D7 -3.10410 0.00039 0.00000 -0.09025 -0.08942 3.08967 D8 1.36502 -0.00015 0.00000 -0.08749 -0.08729 1.27773 D9 -1.33297 -0.00073 0.00000 -0.11140 -0.11166 -1.44463 D10 -0.23276 0.00064 0.00000 0.12796 0.12792 -0.10484 D11 1.92716 0.00012 0.00000 0.13153 0.13113 2.05829 D12 -2.33607 -0.00022 0.00000 0.13465 0.13461 -2.20146 D13 -2.40047 0.00061 0.00000 0.12728 0.12765 -2.27281 D14 -0.24055 0.00009 0.00000 0.13085 0.13086 -0.10969 D15 1.77940 -0.00025 0.00000 0.13397 0.13435 1.91375 D16 1.83366 0.00123 0.00000 0.14114 0.14109 1.97475 D17 -2.28961 0.00071 0.00000 0.14471 0.14430 -2.14531 D18 -0.26966 0.00037 0.00000 0.14783 0.14778 -0.12188 D19 -2.85085 0.00007 0.00000 -0.07537 -0.07576 -2.92661 D20 1.19587 -0.00004 0.00000 -0.07241 -0.07295 1.12293 D21 -0.75681 0.00015 0.00000 -0.06787 -0.06770 -0.82451 D22 -0.77706 -0.00041 0.00000 -0.08395 -0.08404 -0.86110 D23 -3.01352 -0.00052 0.00000 -0.08100 -0.08123 -3.09475 D24 1.31698 -0.00033 0.00000 -0.07645 -0.07598 1.24100 D25 1.34695 -0.00111 0.00000 -0.09068 -0.09044 1.25651 D26 -0.88951 -0.00121 0.00000 -0.08773 -0.08763 -0.97714 D27 -2.84220 -0.00102 0.00000 -0.08318 -0.08238 -2.92458 D28 -0.62970 -0.00001 0.00000 0.01512 0.01553 -0.61418 D29 2.66381 0.00090 0.00000 0.02723 0.02778 2.69159 D30 1.21316 -0.00224 0.00000 -0.00527 -0.00616 1.20700 D31 -1.77651 -0.00133 0.00000 0.00684 0.00610 -1.77042 D32 2.97536 -0.00078 0.00000 -0.00966 -0.00974 2.96562 D33 -0.01431 0.00013 0.00000 0.00245 0.00252 -0.01180 D34 1.27861 -0.00151 0.00000 -0.06986 -0.07086 1.20775 D35 -0.87902 -0.00070 0.00000 -0.07379 -0.07421 -0.95323 D36 -2.88615 -0.00062 0.00000 -0.07569 -0.07646 -2.96261 D37 3.11216 -0.00149 0.00000 -0.09539 -0.09587 3.01630 D38 0.95454 -0.00069 0.00000 -0.09931 -0.09922 0.85532 D39 -1.05259 -0.00060 0.00000 -0.10122 -0.10147 -1.15405 D40 -0.41565 -0.00094 0.00000 -0.08495 -0.08509 -0.50074 D41 -2.57328 -0.00014 0.00000 -0.08888 -0.08844 -2.66171 D42 1.70279 -0.00005 0.00000 -0.09078 -0.09069 1.61210 D43 -0.93600 -0.00029 0.00000 -0.08233 -0.08184 -1.01784 D44 3.11751 -0.00068 0.00000 -0.08180 -0.08144 3.03607 D45 1.00070 -0.00058 0.00000 -0.07750 -0.07745 0.92325 D46 -2.99077 0.00004 0.00000 -0.08358 -0.08348 -3.07425 D47 1.06275 -0.00035 0.00000 -0.08305 -0.08308 0.97967 D48 -1.05407 -0.00025 0.00000 -0.07875 -0.07908 -1.13315 D49 1.17629 0.00141 0.00000 -0.08154 -0.08170 1.09459 D50 -1.05338 0.00103 0.00000 -0.08101 -0.08130 -1.13469 D51 3.11299 0.00112 0.00000 -0.07671 -0.07731 3.03568 D52 -2.71320 -0.00080 0.00000 -0.00298 -0.00337 -2.71657 D53 0.59611 -0.00014 0.00000 -0.00115 -0.00142 0.59468 D54 1.79899 0.00108 0.00000 -0.01298 -0.01243 1.78656 D55 -1.17489 0.00174 0.00000 -0.01115 -0.01048 -1.18537 D56 0.02200 0.00015 0.00000 0.00978 0.00968 0.03168 D57 -2.95188 0.00082 0.00000 0.01161 0.01163 -2.94026 D58 -0.16917 -0.00014 0.00000 0.09980 0.10004 -0.06913 D59 1.60408 0.00121 0.00000 0.10167 0.10125 1.70533 D60 -2.00702 0.00080 0.00000 0.09156 0.09131 -1.91571 D61 -2.00212 -0.00038 0.00000 0.11863 0.11923 -1.88289 D62 -0.22888 0.00098 0.00000 0.12051 0.12045 -0.10843 D63 2.44321 0.00056 0.00000 0.11039 0.11050 2.55371 D64 1.72948 0.00037 0.00000 0.07258 0.07313 1.80261 D65 -2.78046 0.00173 0.00000 0.07446 0.07435 -2.70612 D66 -0.10837 0.00131 0.00000 0.06434 0.06440 -0.04397 D67 -1.04382 0.00108 0.00000 -0.08951 -0.09084 -1.13467 D68 2.08955 0.00062 0.00000 -0.09219 -0.09385 1.99570 D69 0.66545 -0.00057 0.00000 -0.11696 -0.11689 0.54856 D70 -2.48436 -0.00103 0.00000 -0.11964 -0.11989 -2.60425 D71 -3.02070 -0.00141 0.00000 -0.07859 -0.07796 -3.09866 D72 0.11267 -0.00187 0.00000 -0.08126 -0.08097 0.03171 D73 1.31453 -0.00131 0.00000 -0.06137 -0.05999 1.25454 D74 -1.84419 -0.00168 0.00000 -0.04986 -0.04818 -1.89236 D75 -3.05355 -0.00007 0.00000 -0.03958 -0.04009 -3.09364 D76 0.07092 -0.00045 0.00000 -0.02807 -0.02828 0.04264 D77 -0.35137 -0.00046 0.00000 -0.04867 -0.04889 -0.40025 D78 2.77310 -0.00083 0.00000 -0.03716 -0.03707 2.73603 D79 -0.05699 0.00038 0.00000 0.03436 0.03436 -0.02263 D80 2.93358 -0.00046 0.00000 0.02197 0.02181 2.95539 D81 -3.03171 0.00106 0.00000 0.03650 0.03663 -2.99508 D82 -0.04114 0.00021 0.00000 0.02412 0.02408 -0.01706 D83 -0.06853 0.00144 0.00000 0.06409 0.06353 -0.00500 D84 3.06657 0.00107 0.00000 0.06198 0.06116 3.12773 D85 0.00048 -0.00076 0.00000 -0.02359 -0.02303 -0.02255 D86 3.12865 -0.00106 0.00000 -0.01461 -0.01378 3.11486 Item Value Threshold Converged? Maximum Force 0.025863 0.000450 NO RMS Force 0.003587 0.000300 NO Maximum Displacement 0.365630 0.001800 NO RMS Displacement 0.082149 0.001200 NO Predicted change in Energy=-3.519955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034745 0.778548 1.443299 2 6 0 -1.397992 1.348721 0.118285 3 6 0 -1.371880 -1.355013 0.157615 4 6 0 -0.943753 -0.737681 1.440326 5 1 0 -0.070781 1.221734 1.809931 6 1 0 -1.832274 1.099416 2.170029 7 1 0 0.102287 -1.059671 1.695510 8 1 0 -1.602117 -1.150710 2.253565 9 6 0 0.279294 0.717474 -1.062180 10 1 0 -0.027369 1.389008 -1.868366 11 6 0 0.268069 -0.693037 -1.115924 12 1 0 -0.134422 -1.303721 -1.927396 13 1 0 -1.205237 -2.440761 0.070823 14 1 0 -1.252308 2.434305 0.003347 15 6 0 -2.316648 -0.720183 -0.643299 16 1 0 -2.929655 -1.295028 -1.351079 17 6 0 -2.321549 0.673036 -0.675098 18 1 0 -2.925630 1.211120 -1.418109 19 6 0 1.403259 1.104173 -0.162552 20 6 0 1.416807 -1.171222 -0.303811 21 8 0 1.839751 2.161535 0.263042 22 8 0 1.895051 -2.263819 -0.045651 23 8 0 2.067707 -0.059495 0.271202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487517 0.000000 3 C 2.513707 2.704146 0.000000 4 C 1.518960 2.511414 1.486519 0.000000 5 H 1.122524 2.153899 3.326054 2.176694 0.000000 6 H 1.125676 2.111968 3.207179 2.167225 1.802080 7 H 2.176121 3.246357 2.150702 1.123832 2.290820 8 H 2.168058 3.293666 2.118432 1.124896 2.858372 9 C 2.829815 2.145987 2.917101 3.142588 2.936980 10 H 3.514910 2.413921 3.666328 4.038565 3.682354 11 C 3.226842 2.909950 2.179346 2.829297 3.513089 12 H 4.063005 3.580066 2.425119 3.509554 4.511052 13 H 3.503814 3.794678 1.101885 2.200999 4.210150 14 H 2.205069 1.101329 3.794341 3.495942 2.475900 15 C 2.871125 2.388368 1.391783 2.495324 3.851403 16 H 3.962190 3.390344 2.169428 3.470790 4.949670 17 C 2.480848 1.392467 2.389198 2.891966 3.397411 18 H 3.456909 2.170971 3.388523 3.987018 4.309352 19 C 2.937457 2.825895 3.721760 3.386756 2.465219 20 C 3.586656 3.801496 2.832573 2.966853 3.522366 21 O 3.401234 3.341348 4.763591 4.188001 2.631772 22 O 4.478467 4.890956 3.397070 3.549089 4.410982 23 O 3.420721 3.743999 3.677231 3.300861 2.929567 6 7 8 9 10 6 H 0.000000 7 H 2.937576 0.000000 8 H 2.263408 1.795747 0.000000 9 C 3.879662 3.285488 4.245466 0.000000 10 H 4.432852 4.325974 5.091199 1.093131 0.000000 11 C 4.292064 2.840082 3.880788 1.411579 2.233464 12 H 5.044468 3.638824 4.433731 2.237184 2.695503 13 H 4.163256 2.501328 2.566342 3.669057 4.451399 14 H 2.610134 4.111716 4.247137 2.535480 2.469095 15 C 3.385318 3.381794 3.014586 2.996871 3.345187 16 H 4.397250 4.304622 3.844039 3.798813 3.986841 17 C 2.918208 3.807498 3.524301 2.629865 2.683238 18 H 3.752684 4.900959 4.561920 3.262193 2.938416 19 C 3.988688 3.134828 4.467035 1.490692 2.244466 20 C 4.672495 2.395348 3.956577 2.331572 3.329902 21 O 4.271823 3.930256 5.174901 2.505304 2.936977 22 O 5.487581 2.774097 4.330773 3.540072 4.512331 23 O 4.489819 2.625239 4.311394 2.362205 3.326448 11 12 13 14 15 11 C 0.000000 12 H 1.092439 0.000000 13 H 2.575566 2.536214 0.000000 14 H 3.653023 4.353191 4.875760 0.000000 15 C 2.627713 2.598371 2.169238 3.391425 0.000000 16 H 3.262381 2.854039 2.511598 4.307654 1.098716 17 C 2.960845 3.203021 3.390912 2.169247 1.393590 18 H 3.730528 3.791390 4.302662 2.513309 2.168207 19 C 2.329707 3.358138 4.407411 2.974695 4.170983 20 C 1.485862 2.249421 2.937209 4.496481 3.775894 21 O 3.538405 4.550096 5.521778 3.114912 5.138230 22 O 2.501981 2.929422 3.107517 5.655142 4.525307 23 O 2.358853 3.351314 4.052499 4.160923 4.527184 16 17 18 19 20 16 H 0.000000 17 C 2.167952 0.000000 18 H 2.507048 1.098414 0.000000 19 C 5.093417 3.784545 4.508562 0.000000 20 C 4.472564 4.185026 5.076807 2.279815 0.000000 21 O 6.107409 4.517981 5.141829 1.220520 3.406974 22 O 5.091216 5.176972 6.099000 3.405715 1.220300 23 O 5.397403 4.549468 5.422328 1.408459 1.410761 21 22 23 21 O 0.000000 22 O 4.436451 0.000000 23 O 2.232712 2.233663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062901 0.845758 1.374710 2 6 0 -1.452236 1.293987 0.010813 3 6 0 -1.282428 -1.393800 0.254481 4 6 0 -0.891364 -0.659353 1.486307 5 1 0 -0.124917 1.366101 1.705600 6 1 0 -1.878414 1.177705 2.076063 7 1 0 0.169603 -0.904960 1.763838 8 1 0 -1.529109 -1.044208 2.329255 9 6 0 0.259575 0.665554 -1.120572 10 1 0 -0.080109 1.256939 -1.974863 11 6 0 0.323560 -0.743574 -1.067472 12 1 0 -0.043586 -1.434417 -1.829943 13 1 0 -1.058014 -2.472581 0.249848 14 1 0 -1.364190 2.373992 -0.186076 15 6 0 -2.257374 -0.872549 -0.591000 16 1 0 -2.836934 -1.531080 -1.252531 17 6 0 -2.336300 0.512037 -0.728071 18 1 0 -2.966058 0.959479 -1.508912 19 6 0 1.358838 1.178461 -0.254137 20 6 0 1.493820 -1.097141 -0.222921 21 8 0 1.737258 2.286710 0.089738 22 8 0 2.028786 -2.140071 0.116550 23 8 0 2.083030 0.087955 0.265573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242205 0.8808514 0.6755916 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 470.7849517342 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998710 -0.035086 -0.002294 0.036625 Ang= -5.82 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) = -0.499628750298E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644953 0.000881737 0.001819230 2 6 0.003415349 0.003366663 0.000132926 3 6 0.003384273 -0.002912437 -0.000287018 4 6 0.000933181 -0.001132604 0.002304034 5 1 0.000817441 0.000350375 0.000067121 6 1 -0.000055709 0.000347021 0.000776567 7 1 0.000492500 -0.000329604 0.000295612 8 1 -0.000836590 -0.000165517 0.000525880 9 6 -0.000007479 0.001139349 0.001151093 10 1 -0.000990020 0.000046212 0.000205124 11 6 -0.001684109 -0.001403865 0.000396316 12 1 0.001354705 0.000315149 -0.000721477 13 1 0.000140950 -0.000516747 -0.000303655 14 1 0.000190510 0.000920826 0.000093224 15 6 -0.002919225 -0.000430484 -0.002286711 16 1 -0.000358488 -0.000442309 -0.000581622 17 6 -0.003838803 -0.000292308 -0.003162280 18 1 -0.000635863 0.000409886 -0.000546589 19 6 -0.000190746 -0.000130503 -0.000209450 20 6 -0.000130612 0.000443513 0.000637765 21 8 0.000426624 0.000313720 -0.000533951 22 8 -0.000092549 -0.000422706 0.000210244 23 8 -0.000060294 -0.000355366 0.000017616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838803 RMS 0.001275407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982591 RMS 0.000849534 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07510 0.00161 0.00612 0.00811 0.01196 Eigenvalues --- 0.01251 0.01843 0.02011 0.02096 0.02234 Eigenvalues --- 0.02495 0.02805 0.03241 0.03581 0.03686 Eigenvalues --- 0.04065 0.04856 0.05067 0.05111 0.05416 Eigenvalues --- 0.06985 0.07203 0.07453 0.07490 0.08173 Eigenvalues --- 0.08618 0.08656 0.09045 0.09633 0.10315 Eigenvalues --- 0.11788 0.12753 0.12937 0.14828 0.15759 Eigenvalues --- 0.15813 0.20025 0.22210 0.25003 0.25012 Eigenvalues --- 0.27265 0.28854 0.29478 0.31195 0.31210 Eigenvalues --- 0.31233 0.31281 0.31431 0.32359 0.33169 Eigenvalues --- 0.33214 0.33441 0.33581 0.33821 0.33914 Eigenvalues --- 0.33968 0.34012 0.41341 0.43500 0.47407 Eigenvalues --- 0.52185 0.94893 0.95008 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 D63 1 -0.59559 -0.48107 0.16170 -0.15681 -0.14674 R15 D70 R11 D77 R7 1 0.14223 0.14067 0.13578 -0.13222 0.13121 RFO step: Lambda0=1.118282194D-04 Lambda=-8.01893614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04315593 RMS(Int)= 0.00078465 Iteration 2 RMS(Cart)= 0.00101194 RMS(Int)= 0.00016899 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00016899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81100 0.00331 0.00000 0.00196 0.00189 2.81289 R2 2.87042 0.00288 0.00000 0.00624 0.00614 2.87656 R3 2.12126 0.00086 0.00000 0.00296 0.00296 2.12422 R4 2.12722 0.00064 0.00000 0.00114 0.00114 2.12836 R5 4.05533 -0.00072 0.00000 0.03227 0.03222 4.08754 R6 2.08121 0.00092 0.00000 0.00201 0.00201 2.08322 R7 2.63138 0.00598 0.00000 0.00426 0.00436 2.63574 R8 2.80911 0.00332 0.00000 0.00431 0.00429 2.81341 R9 4.11837 -0.00065 0.00000 -0.00754 -0.00755 4.11081 R10 2.08226 0.00055 0.00000 0.00076 0.00076 2.08302 R11 2.63009 0.00487 0.00000 0.00457 0.00467 2.63476 R12 2.12373 0.00062 0.00000 0.00102 0.00102 2.12476 R13 2.12575 0.00093 0.00000 0.00255 0.00255 2.12830 R14 2.06572 0.00015 0.00000 -0.00069 -0.00069 2.06502 R15 2.66750 0.00159 0.00000 -0.00328 -0.00350 2.66400 R16 2.81700 -0.00017 0.00000 -0.00505 -0.00508 2.81192 R17 2.06441 -0.00014 0.00000 -0.00036 -0.00036 2.06405 R18 2.80787 0.00011 0.00000 0.00197 0.00194 2.80982 R19 2.07627 0.00081 0.00000 0.00179 0.00179 2.07806 R20 2.63350 0.00250 0.00000 0.00434 0.00457 2.63807 R21 2.07570 0.00092 0.00000 0.00221 0.00221 2.07791 R22 2.30645 0.00024 0.00000 0.00016 0.00016 2.30661 R23 2.66160 0.00039 0.00000 0.00133 0.00141 2.66301 R24 2.30603 0.00039 0.00000 0.00056 0.00056 2.30659 R25 2.66595 -0.00011 0.00000 -0.00233 -0.00225 2.66370 A1 1.97741 0.00001 0.00000 0.00440 0.00364 1.98105 A2 1.92762 -0.00003 0.00000 -0.00399 -0.00374 1.92388 A3 1.86795 0.00008 0.00000 0.00337 0.00358 1.87153 A4 1.92122 -0.00008 0.00000 -0.00051 -0.00033 1.92089 A5 1.90523 0.00011 0.00000 0.00058 0.00083 1.90606 A6 1.85982 -0.00010 0.00000 -0.00423 -0.00434 1.85548 A7 1.75827 -0.00071 0.00000 -0.01273 -0.01283 1.74544 A8 2.02471 -0.00012 0.00000 -0.00155 -0.00155 2.02316 A9 2.07544 0.00035 0.00000 0.01078 0.01046 2.08590 A10 1.70031 0.00045 0.00000 0.00034 0.00048 1.70079 A11 1.63308 0.00004 0.00000 -0.01051 -0.01049 1.62258 A12 2.10201 -0.00014 0.00000 0.00053 0.00056 2.10256 A13 1.73289 -0.00052 0.00000 0.00334 0.00325 1.73614 A14 2.01930 -0.00001 0.00000 0.00289 0.00297 2.02227 A15 2.09745 0.00038 0.00000 -0.00388 -0.00408 2.09337 A16 1.71072 0.00030 0.00000 -0.00969 -0.00954 1.70118 A17 1.60678 0.00011 0.00000 0.00815 0.00806 1.61485 A18 2.10224 -0.00034 0.00000 0.00016 0.00029 2.10254 A19 1.98120 0.00008 0.00000 0.00054 -0.00016 1.98104 A20 1.91910 -0.00013 0.00000 0.00115 0.00131 1.92041 A21 1.90714 0.00008 0.00000 -0.00126 -0.00101 1.90613 A22 1.92306 -0.00016 0.00000 -0.00047 -0.00025 1.92281 A23 1.87841 0.00008 0.00000 -0.00346 -0.00325 1.87516 A24 1.84980 0.00005 0.00000 0.00362 0.00352 1.85332 A25 1.57651 -0.00038 0.00000 -0.01237 -0.01211 1.56441 A26 1.88458 0.00074 0.00000 -0.00453 -0.00504 1.87954 A27 1.75283 -0.00005 0.00000 -0.01371 -0.01337 1.73947 A28 2.19389 -0.00006 0.00000 0.00313 0.00301 2.19690 A29 2.09121 0.00020 0.00000 0.01022 0.01001 2.10123 A30 1.86313 -0.00028 0.00000 0.00362 0.00342 1.86655 A31 1.86216 0.00042 0.00000 0.00908 0.00857 1.87073 A32 1.55782 0.00022 0.00000 0.00379 0.00397 1.56180 A33 1.73617 -0.00051 0.00000 -0.00232 -0.00201 1.73415 A34 2.20161 -0.00005 0.00000 -0.00154 -0.00153 2.20008 A35 1.86986 -0.00007 0.00000 -0.00184 -0.00190 1.86795 A36 2.10706 0.00003 0.00000 -0.00198 -0.00199 2.10507 A37 2.10690 0.00006 0.00000 -0.00125 -0.00114 2.10577 A38 2.06181 -0.00016 0.00000 0.00023 0.00001 2.06182 A39 2.10180 0.00008 0.00000 0.00068 0.00078 2.10258 A40 2.05984 -0.00065 0.00000 0.00133 0.00110 2.06094 A41 2.10885 0.00039 0.00000 -0.00229 -0.00219 2.10666 A42 2.10263 0.00023 0.00000 0.00016 0.00026 2.10289 A43 2.35296 -0.00021 0.00000 0.00051 0.00055 2.35352 A44 1.90417 0.00012 0.00000 -0.00039 -0.00059 1.90358 A45 2.02601 0.00008 0.00000 0.00002 0.00007 2.02608 A46 2.35570 -0.00016 0.00000 -0.00232 -0.00224 2.35346 A47 1.90272 0.00000 0.00000 0.00082 0.00066 1.90338 A48 2.02475 0.00015 0.00000 0.00151 0.00159 2.02634 A49 1.88377 0.00024 0.00000 -0.00066 -0.00074 1.88303 D1 -1.09263 0.00025 0.00000 -0.04137 -0.04111 -1.13373 D2 -2.90457 0.00015 0.00000 -0.03429 -0.03419 -2.93876 D3 0.65626 -0.00003 0.00000 -0.05819 -0.05822 0.59803 D4 1.07187 0.00013 0.00000 -0.04187 -0.04174 1.03012 D5 -0.74008 0.00004 0.00000 -0.03478 -0.03483 -0.77490 D6 2.82075 -0.00014 0.00000 -0.05868 -0.05886 2.76189 D7 3.08967 0.00005 0.00000 -0.04706 -0.04683 3.04284 D8 1.27773 -0.00005 0.00000 -0.03997 -0.03991 1.23781 D9 -1.44463 -0.00023 0.00000 -0.06388 -0.06395 -1.50858 D10 -0.10484 0.00024 0.00000 0.07138 0.07138 -0.03345 D11 2.05829 -0.00001 0.00000 0.07204 0.07194 2.13023 D12 -2.20146 0.00003 0.00000 0.07632 0.07634 -2.12512 D13 -2.27281 0.00033 0.00000 0.07378 0.07388 -2.19893 D14 -0.10969 0.00008 0.00000 0.07444 0.07444 -0.03525 D15 1.91375 0.00012 0.00000 0.07872 0.07884 1.99258 D16 1.97475 0.00043 0.00000 0.07885 0.07883 2.05358 D17 -2.14531 0.00018 0.00000 0.07950 0.07939 -2.06592 D18 -0.12188 0.00021 0.00000 0.08379 0.08379 -0.03809 D19 -2.92661 -0.00001 0.00000 -0.03935 -0.03945 -2.96606 D20 1.12293 0.00002 0.00000 -0.03641 -0.03650 1.08642 D21 -0.82451 0.00011 0.00000 -0.03314 -0.03311 -0.85762 D22 -0.86110 -0.00019 0.00000 -0.04406 -0.04409 -0.90519 D23 -3.09475 -0.00016 0.00000 -0.04113 -0.04115 -3.13590 D24 1.24100 -0.00007 0.00000 -0.03786 -0.03775 1.20324 D25 1.25651 -0.00025 0.00000 -0.04547 -0.04542 1.21109 D26 -0.97714 -0.00022 0.00000 -0.04253 -0.04248 -1.01962 D27 -2.92458 -0.00013 0.00000 -0.03926 -0.03908 -2.96366 D28 -0.61418 -0.00003 0.00000 0.01155 0.01168 -0.60250 D29 2.69159 0.00022 0.00000 0.01704 0.01720 2.70879 D30 1.20700 -0.00076 0.00000 -0.00717 -0.00738 1.19962 D31 -1.77042 -0.00051 0.00000 -0.00168 -0.00185 -1.77227 D32 2.96562 -0.00023 0.00000 -0.01308 -0.01311 2.95251 D33 -0.01180 0.00002 0.00000 -0.00759 -0.00758 -0.01938 D34 1.20775 -0.00044 0.00000 -0.03669 -0.03691 1.17083 D35 -0.95323 -0.00020 0.00000 -0.03823 -0.03832 -0.99155 D36 -2.96261 -0.00022 0.00000 -0.04036 -0.04056 -3.00316 D37 3.01630 -0.00037 0.00000 -0.04519 -0.04527 2.97103 D38 0.85532 -0.00014 0.00000 -0.04672 -0.04667 0.80865 D39 -1.15405 -0.00016 0.00000 -0.04885 -0.04891 -1.20296 D40 -0.50074 -0.00034 0.00000 -0.04741 -0.04740 -0.54814 D41 -2.66171 -0.00011 0.00000 -0.04895 -0.04881 -2.71052 D42 1.61210 -0.00013 0.00000 -0.05108 -0.05105 1.56105 D43 -1.01784 -0.00004 0.00000 -0.04007 -0.03995 -1.05780 D44 3.03607 -0.00016 0.00000 -0.04179 -0.04173 2.99435 D45 0.92325 -0.00018 0.00000 -0.04029 -0.04027 0.88298 D46 -3.07425 0.00002 0.00000 -0.04140 -0.04137 -3.11561 D47 0.97967 -0.00010 0.00000 -0.04311 -0.04314 0.93653 D48 -1.13315 -0.00013 0.00000 -0.04161 -0.04169 -1.17484 D49 1.09459 0.00030 0.00000 -0.04184 -0.04191 1.05267 D50 -1.13469 0.00018 0.00000 -0.04356 -0.04368 -1.17837 D51 3.03568 0.00016 0.00000 -0.04206 -0.04223 2.99345 D52 -2.71657 -0.00016 0.00000 -0.00165 -0.00174 -2.71831 D53 0.59468 -0.00001 0.00000 0.00052 0.00046 0.59515 D54 1.78656 0.00033 0.00000 -0.00984 -0.00970 1.77686 D55 -1.18537 0.00048 0.00000 -0.00766 -0.00750 -1.19287 D56 0.03168 -0.00005 0.00000 -0.00346 -0.00346 0.02821 D57 -2.94026 0.00010 0.00000 -0.00128 -0.00126 -2.94151 D58 -0.06913 -0.00004 0.00000 0.04968 0.04969 -0.01944 D59 1.70533 0.00057 0.00000 0.06132 0.06118 1.76651 D60 -1.91571 0.00039 0.00000 0.04934 0.04924 -1.86648 D61 -1.88289 -0.00011 0.00000 0.06829 0.06841 -1.81448 D62 -0.10843 0.00050 0.00000 0.07992 0.07990 -0.02853 D63 2.55371 0.00031 0.00000 0.06795 0.06796 2.62167 D64 1.80261 0.00009 0.00000 0.03387 0.03398 1.83658 D65 -2.70612 0.00069 0.00000 0.04551 0.04546 -2.66065 D66 -0.04397 0.00051 0.00000 0.03353 0.03353 -0.01045 D67 -1.13467 0.00009 0.00000 -0.06177 -0.06208 -1.19675 D68 1.99570 0.00017 0.00000 -0.04425 -0.04467 1.95103 D69 0.54856 -0.00034 0.00000 -0.08198 -0.08202 0.46654 D70 -2.60425 -0.00026 0.00000 -0.06447 -0.06461 -2.66886 D71 -3.09866 -0.00061 0.00000 -0.05248 -0.05232 3.13220 D72 0.03171 -0.00053 0.00000 -0.03497 -0.03490 -0.00320 D73 1.25454 -0.00029 0.00000 -0.03347 -0.03313 1.22141 D74 -1.89236 -0.00058 0.00000 -0.03016 -0.02975 -1.92211 D75 -3.09364 -0.00005 0.00000 -0.02506 -0.02517 -3.11881 D76 0.04264 -0.00034 0.00000 -0.02175 -0.02178 0.02086 D77 -0.40025 -0.00025 0.00000 -0.03611 -0.03617 -0.43642 D78 2.73603 -0.00053 0.00000 -0.03280 -0.03279 2.70324 D79 -0.02263 0.00013 0.00000 0.01624 0.01626 -0.00637 D80 2.95539 -0.00011 0.00000 0.01053 0.01051 2.96590 D81 -2.99508 0.00028 0.00000 0.01860 0.01866 -2.97642 D82 -0.01706 0.00005 0.00000 0.01290 0.01290 -0.00415 D83 -0.00500 0.00031 0.00000 0.02144 0.02127 0.01627 D84 3.12773 0.00037 0.00000 0.03527 0.03502 -3.12044 D85 -0.02255 0.00000 0.00000 -0.00040 -0.00026 -0.02281 D86 3.11486 -0.00023 0.00000 0.00219 0.00240 3.11726 Item Value Threshold Converged? Maximum Force 0.005983 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.197576 0.001800 NO RMS Displacement 0.043094 0.001200 NO Predicted change in Energy=-4.163949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002348 0.754042 1.446210 2 6 0 -1.397644 1.345933 0.138886 3 6 0 -1.379187 -1.364058 0.137410 4 6 0 -0.967437 -0.767742 1.437936 5 1 0 -0.006273 1.160778 1.771756 6 1 0 -1.751872 1.103363 2.210865 7 1 0 0.057514 -1.131029 1.723796 8 1 0 -1.670349 -1.158881 2.226199 9 6 0 0.273343 0.713782 -1.080502 10 1 0 -0.075673 1.366235 -1.884633 11 6 0 0.277811 -0.695750 -1.103505 12 1 0 -0.089211 -1.326602 -1.916111 13 1 0 -1.210253 -2.448056 0.030417 14 1 0 -1.246004 2.433047 0.036593 15 6 0 -2.319538 -0.713038 -0.660000 16 1 0 -2.923506 -1.275189 -1.386960 17 6 0 -2.326829 0.682948 -0.662653 18 1 0 -2.933442 1.236254 -1.394059 19 6 0 1.397598 1.136769 -0.202270 20 6 0 1.412525 -1.141473 -0.252272 21 8 0 1.850851 2.211148 0.158489 22 8 0 1.881960 -2.224532 0.058326 23 8 0 2.053830 -0.009221 0.289594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488519 0.000000 3 C 2.518196 2.710054 0.000000 4 C 1.522208 2.517982 1.488791 0.000000 5 H 1.124091 2.153244 3.306172 2.180473 0.000000 6 H 1.126281 2.115991 3.244423 2.171127 1.800897 7 H 2.180334 3.280970 2.152912 1.124374 2.293196 8 H 2.171148 3.271902 2.118941 1.126247 2.890759 9 C 2.830775 2.163035 2.920888 3.174427 2.900581 10 H 3.511129 2.417157 3.638998 4.048280 3.662814 11 C 3.200274 2.918759 2.175350 2.831033 3.434316 12 H 4.058091 3.616276 2.425364 3.511871 4.449079 13 H 3.507296 3.800163 1.102288 2.205340 4.183959 14 H 2.205775 1.102395 3.800777 3.505198 2.483222 15 C 2.885036 2.393214 1.394255 2.496499 3.843933 16 H 3.979381 3.395106 2.171755 3.473290 4.941828 17 C 2.491307 1.394776 2.393399 2.892219 3.397006 18 H 3.468253 2.172700 3.394514 3.987653 4.312354 19 C 2.936615 2.823742 3.752340 3.451207 2.422438 20 C 3.508480 3.773227 2.827552 2.942906 3.377874 21 O 3.452844 3.361800 4.818266 4.295756 2.674849 22 O 4.372341 4.848765 3.373686 3.484914 4.238112 23 O 3.355675 3.711041 3.693826 3.319955 2.794589 6 7 8 9 10 6 H 0.000000 7 H 2.916097 0.000000 8 H 2.263765 1.799637 0.000000 9 C 3.884118 3.363629 4.268382 0.000000 10 H 4.433041 4.390310 5.081156 1.092764 0.000000 11 C 4.282694 2.869081 3.885453 1.409728 2.233136 12 H 5.069626 3.648109 4.436988 2.234470 2.693054 13 H 4.202414 2.491852 2.587492 3.665027 4.416277 14 H 2.598350 4.153125 4.228048 2.551899 2.489754 15 C 3.444333 3.392281 2.991716 2.989260 3.295152 16 H 4.469293 4.310923 3.826074 3.777535 3.915986 17 C 2.960479 3.830241 3.488377 2.633713 2.651003 18 H 3.795952 4.926547 4.520879 3.264164 2.902481 19 C 3.967808 3.263198 4.536493 1.488005 2.248006 20 C 4.595622 2.396040 3.955658 2.329308 3.341846 21 O 4.291742 4.103217 5.294466 2.503145 2.932529 22 O 5.377086 2.701508 4.295834 3.538117 4.527806 23 O 4.405961 2.701974 4.352202 2.360091 3.339749 11 12 13 14 15 11 C 0.000000 12 H 1.092249 0.000000 13 H 2.563335 2.510651 0.000000 14 H 3.662131 4.391604 4.881238 0.000000 15 C 2.634998 2.632230 2.171975 3.396405 0.000000 16 H 3.265658 2.883726 2.513923 4.311789 1.099664 17 C 2.979817 3.258279 3.395626 2.172550 1.396008 18 H 3.758883 3.863990 4.309600 2.515258 2.171512 19 C 2.329007 3.349037 4.439144 2.953985 4.177129 20 C 1.486890 2.248965 2.943813 4.464125 3.778636 21 O 3.537957 4.536902 5.576284 3.107187 5.158772 22 O 2.502063 2.930904 3.100408 5.610497 4.522521 23 O 2.359299 3.345631 4.082809 4.113100 4.530279 16 17 18 19 20 16 H 0.000000 17 C 2.171392 0.000000 18 H 2.511473 1.099582 0.000000 19 C 5.088514 3.780115 4.493124 0.000000 20 C 4.484034 4.180872 5.083767 2.278839 0.000000 21 O 6.110437 4.523570 5.123503 1.220605 3.406013 22 O 5.107114 5.165962 6.105290 3.406004 1.220597 23 O 5.402534 4.536083 5.409138 1.409206 1.409569 21 22 23 21 O 0.000000 22 O 4.436920 0.000000 23 O 2.233479 2.233971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986501 0.785416 1.423271 2 6 0 -1.391133 1.341475 0.103134 3 6 0 -1.347572 -1.367456 0.167850 4 6 0 -0.937516 -0.735730 1.452091 5 1 0 0.006723 1.209135 1.735600 6 1 0 -1.736961 1.146444 2.181543 7 1 0 0.091599 -1.082476 1.743478 8 1 0 -1.634436 -1.113903 2.251916 9 6 0 0.282021 0.695053 -1.105755 10 1 0 -0.075406 1.324393 -1.924479 11 6 0 0.299480 -0.714520 -1.094306 12 1 0 -0.064085 -1.368417 -1.890074 13 1 0 -1.168919 -2.452150 0.086851 14 1 0 -1.249877 2.427107 -0.026187 15 6 0 -2.296272 -0.744818 -0.642236 16 1 0 -2.897155 -1.330119 -1.353307 17 6 0 -2.316505 0.650559 -0.678992 18 1 0 -2.930381 1.180200 -1.421769 19 6 0 1.404905 1.149721 -0.241713 20 6 0 1.440791 -1.128828 -0.236052 21 8 0 1.849249 2.236728 0.091227 22 8 0 1.921160 -2.199601 0.099432 23 8 0 2.073180 0.022193 0.275925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209346 0.8823200 0.6762583 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 470.7347905121 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.018840 -0.001229 0.019673 Ang= -3.12 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) = -0.503769924115E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406379 -0.000227403 0.000971104 2 6 -0.000363133 0.000528197 -0.000740048 3 6 0.000225519 -0.000282033 -0.000628643 4 6 -0.000038310 0.000109109 0.000688372 5 1 0.000005808 -0.000158000 0.000059079 6 1 0.000065168 -0.000115407 0.000114686 7 1 -0.000173487 0.000070635 0.000246326 8 1 -0.000069155 0.000159251 -0.000107463 9 6 -0.000419780 0.000466831 -0.000391704 10 1 -0.000048444 0.000089147 0.000013529 11 6 -0.000626476 -0.000358751 -0.000217678 12 1 0.000350400 -0.000043523 -0.000273733 13 1 -0.000142715 -0.000047859 0.000079901 14 1 -0.000072443 -0.000018939 0.000069204 15 6 0.000033822 -0.000798180 -0.000111538 16 1 -0.000067264 0.000141686 0.000047564 17 6 -0.000237208 0.000722098 -0.000229855 18 1 -0.000096416 -0.000141989 0.000061465 19 6 0.000793353 0.000614879 -0.000202838 20 6 0.000179687 -0.000712329 0.000332820 21 8 -0.000095319 0.000026840 0.000067184 22 8 0.000039184 -0.000007975 0.000042614 23 8 0.000350830 -0.000016286 0.000109650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971104 RMS 0.000338091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250892 RMS 0.000196566 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07577 0.00192 0.00696 0.00817 0.01170 Eigenvalues --- 0.01253 0.01849 0.02013 0.02128 0.02237 Eigenvalues --- 0.02661 0.02829 0.03203 0.03567 0.03675 Eigenvalues --- 0.04095 0.04845 0.05054 0.05111 0.05404 Eigenvalues --- 0.07027 0.07232 0.07485 0.07492 0.08193 Eigenvalues --- 0.08642 0.08666 0.09063 0.09704 0.10354 Eigenvalues --- 0.11791 0.12768 0.12917 0.14797 0.15747 Eigenvalues --- 0.15805 0.20052 0.22222 0.25003 0.25015 Eigenvalues --- 0.27277 0.28890 0.29503 0.31195 0.31210 Eigenvalues --- 0.31233 0.31281 0.31432 0.32387 0.33169 Eigenvalues --- 0.33217 0.33441 0.33581 0.33844 0.33914 Eigenvalues --- 0.33968 0.34012 0.41325 0.43497 0.47390 Eigenvalues --- 0.52391 0.94893 0.95009 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 D63 1 0.58715 0.49105 -0.16337 0.15029 0.14730 R15 R11 D77 D70 R7 1 -0.14297 -0.13558 0.13494 -0.13419 -0.13141 RFO step: Lambda0=4.748448560D-08 Lambda=-8.54878381D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01685936 RMS(Int)= 0.00012328 Iteration 2 RMS(Cart)= 0.00015718 RMS(Int)= 0.00002869 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81289 0.00125 0.00000 0.00296 0.00296 2.81585 R2 2.87656 -0.00008 0.00000 -0.00153 -0.00155 2.87501 R3 2.12422 -0.00003 0.00000 0.00010 0.00010 2.12432 R4 2.12836 0.00000 0.00000 -0.00025 -0.00025 2.12811 R5 4.08754 0.00044 0.00000 0.01035 0.01035 4.09790 R6 2.08322 -0.00004 0.00000 -0.00033 -0.00033 2.08290 R7 2.63574 0.00024 0.00000 -0.00039 -0.00037 2.63537 R8 2.81341 0.00080 0.00000 0.00185 0.00184 2.81525 R9 4.11081 0.00033 0.00000 -0.00529 -0.00530 4.10551 R10 2.08302 0.00002 0.00000 -0.00026 -0.00026 2.08276 R11 2.63476 0.00010 0.00000 -0.00023 -0.00021 2.63455 R12 2.12476 -0.00012 0.00000 -0.00075 -0.00075 2.12401 R13 2.12830 -0.00009 0.00000 -0.00043 -0.00043 2.12787 R14 2.06502 0.00006 0.00000 -0.00010 -0.00010 2.06493 R15 2.66400 0.00086 0.00000 0.00306 0.00303 2.66703 R16 2.81192 0.00067 0.00000 0.00089 0.00088 2.81280 R17 2.06405 0.00011 0.00000 0.00051 0.00051 2.06457 R18 2.80982 0.00065 0.00000 0.00306 0.00306 2.81287 R19 2.07806 -0.00007 0.00000 -0.00043 -0.00043 2.07763 R20 2.63807 0.00057 0.00000 0.00000 0.00004 2.63811 R21 2.07791 -0.00006 0.00000 -0.00029 -0.00029 2.07762 R22 2.30661 0.00001 0.00000 0.00008 0.00008 2.30669 R23 2.66301 0.00044 0.00000 0.00185 0.00187 2.66488 R24 2.30659 0.00003 0.00000 0.00018 0.00018 2.30678 R25 2.66370 0.00043 0.00000 0.00072 0.00073 2.66443 A1 1.98105 -0.00007 0.00000 0.00040 0.00027 1.98132 A2 1.92388 0.00020 0.00000 0.00213 0.00217 1.92605 A3 1.87153 0.00005 0.00000 0.00137 0.00141 1.87294 A4 1.92089 -0.00010 0.00000 -0.00092 -0.00089 1.92000 A5 1.90606 -0.00006 0.00000 -0.00194 -0.00189 1.90417 A6 1.85548 -0.00002 0.00000 -0.00114 -0.00116 1.85432 A7 1.74544 0.00018 0.00000 -0.00131 -0.00132 1.74411 A8 2.02316 0.00002 0.00000 -0.00039 -0.00037 2.02279 A9 2.08590 -0.00006 0.00000 0.00235 0.00231 2.08821 A10 1.70079 0.00000 0.00000 0.00147 0.00149 1.70228 A11 1.62258 -0.00009 0.00000 -0.00365 -0.00366 1.61892 A12 2.10256 0.00001 0.00000 -0.00054 -0.00052 2.10205 A13 1.73614 0.00028 0.00000 0.00557 0.00554 1.74168 A14 2.02227 -0.00001 0.00000 0.00104 0.00105 2.02332 A15 2.09337 -0.00005 0.00000 -0.00365 -0.00370 2.08967 A16 1.70118 0.00003 0.00000 -0.00155 -0.00153 1.69965 A17 1.61485 -0.00012 0.00000 0.00312 0.00312 1.61797 A18 2.10254 -0.00001 0.00000 -0.00015 -0.00014 2.10240 A19 1.98104 0.00008 0.00000 0.00008 -0.00005 1.98098 A20 1.92041 -0.00013 0.00000 -0.00012 -0.00010 1.92031 A21 1.90613 -0.00005 0.00000 -0.00190 -0.00185 1.90427 A22 1.92281 0.00010 0.00000 0.00275 0.00279 1.92560 A23 1.87516 0.00000 0.00000 -0.00150 -0.00147 1.87369 A24 1.85332 0.00000 0.00000 0.00065 0.00063 1.85395 A25 1.56441 -0.00004 0.00000 -0.00141 -0.00138 1.56303 A26 1.87954 -0.00007 0.00000 -0.00364 -0.00373 1.87581 A27 1.73947 0.00025 0.00000 -0.00165 -0.00159 1.73787 A28 2.19690 0.00010 0.00000 0.00136 0.00137 2.19826 A29 2.10123 -0.00008 0.00000 0.00159 0.00159 2.10281 A30 1.86655 -0.00008 0.00000 0.00052 0.00050 1.86705 A31 1.87073 -0.00002 0.00000 0.00284 0.00275 1.87348 A32 1.56180 0.00003 0.00000 0.00161 0.00164 1.56344 A33 1.73415 0.00008 0.00000 0.00250 0.00254 1.73670 A34 2.20008 0.00003 0.00000 -0.00108 -0.00108 2.19900 A35 1.86795 0.00000 0.00000 -0.00062 -0.00064 1.86732 A36 2.10507 -0.00009 0.00000 -0.00176 -0.00177 2.10331 A37 2.10577 0.00010 0.00000 0.00066 0.00068 2.10644 A38 2.06182 0.00009 0.00000 0.00000 -0.00004 2.06178 A39 2.10258 -0.00017 0.00000 -0.00016 -0.00014 2.10244 A40 2.06094 -0.00008 0.00000 0.00028 0.00024 2.06118 A41 2.10666 0.00018 0.00000 0.00007 0.00009 2.10675 A42 2.10289 -0.00010 0.00000 -0.00043 -0.00041 2.10247 A43 2.35352 -0.00003 0.00000 0.00027 0.00028 2.35379 A44 1.90358 -0.00004 0.00000 -0.00048 -0.00052 1.90306 A45 2.02608 0.00007 0.00000 0.00025 0.00026 2.02633 A46 2.35346 0.00009 0.00000 -0.00008 -0.00007 2.35339 A47 1.90338 -0.00008 0.00000 -0.00035 -0.00037 1.90301 A48 2.02634 -0.00002 0.00000 0.00042 0.00042 2.02676 A49 1.88303 0.00020 0.00000 0.00104 0.00103 1.88406 D1 -1.13373 0.00002 0.00000 -0.01662 -0.01658 -1.15032 D2 -2.93876 -0.00008 0.00000 -0.01749 -0.01747 -2.95623 D3 0.59803 0.00001 0.00000 -0.02109 -0.02109 0.57695 D4 1.03012 -0.00001 0.00000 -0.01590 -0.01588 1.01424 D5 -0.77490 -0.00011 0.00000 -0.01676 -0.01677 -0.79167 D6 2.76189 -0.00002 0.00000 -0.02036 -0.02038 2.74150 D7 3.04284 0.00011 0.00000 -0.01538 -0.01535 3.02749 D8 1.23781 0.00000 0.00000 -0.01625 -0.01624 1.22158 D9 -1.50858 0.00009 0.00000 -0.01984 -0.01985 -1.52843 D10 -0.03345 0.00010 0.00000 0.03032 0.03032 -0.00313 D11 2.13023 0.00019 0.00000 0.03390 0.03388 2.16411 D12 -2.12512 0.00009 0.00000 0.03352 0.03352 -2.09161 D13 -2.19893 -0.00003 0.00000 0.02794 0.02796 -2.17097 D14 -0.03525 0.00006 0.00000 0.03152 0.03152 -0.00373 D15 1.99258 -0.00005 0.00000 0.03113 0.03115 2.02374 D16 2.05358 0.00008 0.00000 0.03097 0.03096 2.08454 D17 -2.06592 0.00017 0.00000 0.03454 0.03452 -2.03140 D18 -0.03809 0.00006 0.00000 0.03416 0.03416 -0.00393 D19 -2.96606 -0.00004 0.00000 -0.01603 -0.01605 -2.98210 D20 1.08642 -0.00012 0.00000 -0.01606 -0.01609 1.07034 D21 -0.85762 -0.00011 0.00000 -0.01484 -0.01484 -0.87247 D22 -0.90519 0.00002 0.00000 -0.01636 -0.01635 -0.92155 D23 -3.13590 -0.00006 0.00000 -0.01639 -0.01639 3.13089 D24 1.20324 -0.00005 0.00000 -0.01516 -0.01515 1.18809 D25 1.21109 0.00002 0.00000 -0.01737 -0.01735 1.19374 D26 -1.01962 -0.00006 0.00000 -0.01740 -0.01739 -1.03700 D27 -2.96366 -0.00005 0.00000 -0.01618 -0.01615 -2.97981 D28 -0.60250 -0.00008 0.00000 0.00085 0.00087 -0.60163 D29 2.70879 -0.00011 0.00000 0.00148 0.00149 2.71029 D30 1.19962 0.00007 0.00000 -0.00240 -0.00243 1.19720 D31 -1.77227 0.00004 0.00000 -0.00178 -0.00180 -1.77407 D32 2.95251 0.00002 0.00000 -0.00298 -0.00298 2.94953 D33 -0.01938 -0.00001 0.00000 -0.00236 -0.00236 -0.02174 D34 1.17083 -0.00013 0.00000 -0.01740 -0.01745 1.15338 D35 -0.99155 -0.00010 0.00000 -0.01941 -0.01944 -1.01099 D36 -3.00316 -0.00015 0.00000 -0.02078 -0.02083 -3.02399 D37 2.97103 0.00004 0.00000 -0.01589 -0.01592 2.95512 D38 0.80865 0.00008 0.00000 -0.01791 -0.01790 0.79075 D39 -1.20296 0.00003 0.00000 -0.01928 -0.01929 -1.22225 D40 -0.54814 -0.00015 0.00000 -0.02354 -0.02354 -0.57168 D41 -2.71052 -0.00011 0.00000 -0.02555 -0.02553 -2.73605 D42 1.56105 -0.00016 0.00000 -0.02692 -0.02692 1.53414 D43 -1.05780 0.00007 0.00000 -0.01476 -0.01475 -1.07254 D44 2.99435 0.00002 0.00000 -0.01487 -0.01486 2.97948 D45 0.88298 0.00009 0.00000 -0.01360 -0.01361 0.86937 D46 -3.11561 0.00000 0.00000 -0.01676 -0.01676 -3.13237 D47 0.93653 -0.00004 0.00000 -0.01687 -0.01688 0.91965 D48 -1.17484 0.00003 0.00000 -0.01561 -0.01562 -1.19046 D49 1.05267 0.00003 0.00000 -0.01697 -0.01698 1.03570 D50 -1.17837 -0.00001 0.00000 -0.01708 -0.01710 -1.19546 D51 2.99345 0.00006 0.00000 -0.01581 -0.01584 2.97761 D52 -2.71831 0.00017 0.00000 0.00690 0.00687 -2.71144 D53 0.59515 0.00009 0.00000 0.00362 0.00359 0.59874 D54 1.77686 -0.00007 0.00000 -0.00084 -0.00081 1.77605 D55 -1.19287 -0.00015 0.00000 -0.00412 -0.00409 -1.19696 D56 0.02821 -0.00003 0.00000 -0.00089 -0.00089 0.02732 D57 -2.94151 -0.00011 0.00000 -0.00417 -0.00418 -2.94569 D58 -0.01944 0.00000 0.00000 0.02024 0.02023 0.00079 D59 1.76651 0.00005 0.00000 0.02417 0.02414 1.79064 D60 -1.86648 -0.00008 0.00000 0.01653 0.01652 -1.84996 D61 -1.81448 0.00006 0.00000 0.02441 0.02443 -1.79005 D62 -0.02853 0.00011 0.00000 0.02834 0.02834 -0.00020 D63 2.62167 -0.00002 0.00000 0.02070 0.02071 2.64239 D64 1.83658 0.00022 0.00000 0.01710 0.01712 1.85370 D65 -2.66065 0.00026 0.00000 0.02103 0.02102 -2.63963 D66 -0.01045 0.00013 0.00000 0.01340 0.01340 0.00295 D67 -1.19675 0.00001 0.00000 -0.01048 -0.01053 -1.20728 D68 1.95103 -0.00010 0.00000 -0.01726 -0.01732 1.93371 D69 0.46654 0.00010 0.00000 -0.01278 -0.01277 0.45376 D70 -2.66886 -0.00002 0.00000 -0.01956 -0.01957 -2.68843 D71 3.13220 0.00002 0.00000 -0.00602 -0.00600 3.12621 D72 -0.00320 -0.00010 0.00000 -0.01280 -0.01279 -0.01598 D73 1.22141 0.00000 0.00000 -0.00806 -0.00801 1.21340 D74 -1.92211 -0.00014 0.00000 -0.01374 -0.01367 -1.93578 D75 -3.11881 0.00001 0.00000 -0.00418 -0.00420 -3.12301 D76 0.02086 -0.00012 0.00000 -0.00985 -0.00986 0.01099 D77 -0.43642 -0.00007 0.00000 -0.01110 -0.01111 -0.44753 D78 2.70324 -0.00021 0.00000 -0.01678 -0.01677 2.68647 D79 -0.00637 0.00005 0.00000 0.00744 0.00743 0.00107 D80 2.96590 0.00011 0.00000 0.00687 0.00686 2.97276 D81 -2.97642 -0.00006 0.00000 0.00408 0.00408 -2.97235 D82 -0.00415 0.00000 0.00000 0.00351 0.00350 -0.00065 D83 0.01627 0.00002 0.00000 0.00661 0.00659 0.02286 D84 -3.12044 -0.00007 0.00000 0.00126 0.00123 -3.11920 D85 -0.02281 0.00006 0.00000 0.00177 0.00180 -0.02101 D86 3.11726 -0.00005 0.00000 -0.00271 -0.00268 3.11459 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.073906 0.001800 NO RMS Displacement 0.016862 0.001200 NO Predicted change in Energy=-4.385616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991495 0.743319 1.448918 2 6 0 -1.395593 1.343771 0.146416 3 6 0 -1.380675 -1.366296 0.129912 4 6 0 -0.980842 -0.777999 1.438897 5 1 0 0.014913 1.132934 1.763620 6 1 0 -1.724734 1.101600 2.224937 7 1 0 0.031850 -1.157834 1.744684 8 1 0 -1.705762 -1.156773 2.212813 9 6 0 0.271237 0.713319 -1.089167 10 1 0 -0.092259 1.357623 -1.893382 11 6 0 0.281753 -0.697940 -1.098739 12 1 0 -0.072081 -1.337168 -1.911014 13 1 0 -1.213350 -2.449836 0.017319 14 1 0 -1.243823 2.431220 0.049910 15 6 0 -2.318530 -0.709611 -0.665594 16 1 0 -2.921700 -1.266045 -1.397256 17 6 0 -2.326959 0.686363 -0.656842 18 1 0 -2.936372 1.244638 -1.381888 19 6 0 1.400373 1.150424 -0.223407 20 6 0 1.414751 -1.130304 -0.235586 21 8 0 1.854571 2.230325 0.119380 22 8 0 1.885180 -2.208233 0.091308 23 8 0 2.055410 0.011233 0.288274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490084 0.000000 3 C 2.518276 2.710158 0.000000 4 C 1.521389 2.518816 1.489766 0.000000 5 H 1.124142 2.156230 3.295879 2.179137 0.000000 6 H 1.126148 2.118308 3.255459 2.168900 1.800047 7 H 2.179242 3.293946 2.155498 1.123977 2.290909 8 H 2.168884 3.258668 2.118504 1.126021 2.899181 9 C 2.835008 2.168515 2.922288 3.191056 2.894853 10 H 3.515248 2.420671 3.629527 4.056421 3.665466 11 C 3.192013 2.921041 2.172545 2.835517 3.408284 12 H 4.057449 3.629344 2.424592 3.515739 4.428533 13 H 3.506414 3.800175 1.102150 2.206804 4.170664 14 H 2.206786 1.102223 3.800823 3.506784 2.491338 15 C 2.888458 2.393230 1.394144 2.494588 3.839403 16 H 3.982956 3.394564 2.171877 3.471150 4.936591 17 C 2.494180 1.394579 2.393291 2.889379 3.397415 18 H 3.470926 2.172450 3.394511 3.983966 4.314717 19 C 2.946768 2.826937 3.767352 3.486008 2.422412 20 C 3.483969 3.763642 2.829078 2.943956 3.328456 21 O 3.475479 3.369017 4.837624 4.339436 2.700396 22 O 4.339358 4.835622 3.372856 3.475003 4.178268 23 O 3.341658 3.702054 3.705313 3.341504 2.756536 6 7 8 9 10 6 H 0.000000 7 H 2.901943 0.000000 8 H 2.258485 1.799567 0.000000 9 C 3.888181 3.404296 4.278883 0.000000 10 H 4.437463 4.424755 5.078033 1.092712 0.000000 11 C 4.279154 2.891195 3.889360 1.411330 2.235326 12 H 5.077888 3.661569 4.439302 2.235575 2.694924 13 H 4.212812 2.490699 2.595125 3.665224 4.405040 14 H 2.594207 4.169042 4.214882 2.558142 2.501019 15 C 3.462405 3.396267 2.976687 2.985137 3.276768 16 H 4.489849 4.313577 3.810911 3.769303 3.890439 17 C 2.973171 3.838277 3.466692 2.634057 2.640740 18 H 3.807586 4.935348 4.494780 3.264466 2.891949 19 C 3.970273 3.327806 4.572351 1.488472 2.249377 20 C 4.570769 2.415500 3.966479 2.331345 3.348007 21 O 4.303350 4.176548 5.341429 2.503765 2.933082 22 O 5.342177 2.696632 4.301304 3.540311 4.534820 23 O 4.385095 2.753660 4.383435 2.360835 3.344379 11 12 13 14 15 11 C 0.000000 12 H 1.092521 0.000000 13 H 2.559309 2.501799 0.000000 14 H 3.665845 4.406694 4.881261 0.000000 15 C 2.636139 2.644132 2.171676 3.395845 0.000000 16 H 3.267104 2.896435 2.514129 4.310375 1.099436 17 C 2.986126 3.279040 3.395639 2.171914 1.396027 18 H 3.769630 3.892282 4.309957 2.514507 2.171151 19 C 2.331086 3.347275 4.455488 2.950747 4.181567 20 C 1.488508 2.249560 2.951617 4.453536 3.781439 21 O 3.540099 4.534478 5.597005 3.105677 5.164706 22 O 2.503633 2.932391 3.108816 5.596151 4.526583 23 O 2.360633 3.343841 4.100619 4.098548 4.534406 16 17 18 19 20 16 H 0.000000 17 C 2.171135 0.000000 18 H 2.510773 1.099430 0.000000 19 C 5.088964 3.781034 4.489800 0.000000 20 C 4.491404 4.180685 5.087890 2.280806 0.000000 21 O 6.110446 4.524548 5.116495 1.220649 3.407825 22 O 5.119535 5.165320 6.110645 3.408029 1.220694 23 O 5.407779 4.533675 5.406349 1.410194 1.409958 21 22 23 21 O 0.000000 22 O 4.438752 0.000000 23 O 2.234554 2.234682 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966377 0.759600 1.439750 2 6 0 -1.368518 1.355053 0.134350 3 6 0 -1.372111 -1.355102 0.133946 4 6 0 -0.966116 -0.761788 1.438763 5 1 0 0.043184 1.144194 1.750508 6 1 0 -1.695873 1.127483 2.214802 7 1 0 0.044464 -1.146708 1.745173 8 1 0 -1.692325 -1.130998 2.216084 9 6 0 0.291933 0.705905 -1.100141 10 1 0 -0.068487 1.347889 -1.907590 11 6 0 0.292807 -0.705425 -1.101334 12 1 0 -0.066718 -1.347034 -1.909221 13 1 0 -1.212367 -2.440410 0.027533 14 1 0 -1.209493 2.440848 0.031132 15 6 0 -2.306777 -0.696763 -0.663943 16 1 0 -2.914935 -1.253399 -1.391309 17 6 0 -2.305670 0.699264 -0.663482 18 1 0 -2.912456 1.257373 -1.390856 19 6 0 1.425450 1.140421 -0.238815 20 6 0 1.424252 -1.140385 -0.237448 21 8 0 1.887569 2.219211 0.096809 22 8 0 1.887857 -2.219541 0.095096 23 8 0 2.073546 -0.000159 0.278579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194888 0.8808237 0.6754388 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 470.5352413394 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.006866 0.000565 0.006918 Ang= -1.12 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) = -0.504092039370E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 0.000030036 0.000551005 -0.000042827 2 6 0.000090031 0.000047652 0.000337060 3 6 0.000547182 -0.000167263 0.000057545 4 6 -0.000050442 -0.000417400 -0.000063739 5 1 -0.000036037 0.000062551 -0.000268602 6 1 -0.000056829 0.000133917 -0.000005469 7 1 0.000058691 -0.000079671 -0.000140697 8 1 -0.000137237 -0.000154888 0.000020056 9 6 0.000326532 -0.001186540 0.000044429 10 1 0.000237894 -0.000090069 -0.000011555 11 6 -0.000026855 0.001217349 0.000652277 12 1 0.000119026 0.000043322 0.000044512 13 1 -0.000063598 -0.000084394 0.000159402 14 1 0.000052848 0.000016554 0.000079480 15 6 -0.000212830 -0.000635233 -0.000089670 16 1 -0.000089470 0.000055578 -0.000092575 17 6 0.000054452 0.000677791 -0.000045497 18 1 -0.000096985 -0.000045582 -0.000043877 19 6 -0.000321493 -0.000451286 0.000448268 20 6 0.000092015 0.000365568 -0.000542578 21 8 -0.000090210 -0.000393773 -0.000171336 22 8 -0.000266565 0.000433278 0.000095819 23 8 -0.000160154 0.000101532 -0.000420426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217349 RMS 0.000323896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152920 RMS 0.000182320 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07840 0.00080 0.00692 0.00875 0.01064 Eigenvalues --- 0.01285 0.01829 0.02007 0.02147 0.02242 Eigenvalues --- 0.02752 0.02917 0.03178 0.03450 0.03667 Eigenvalues --- 0.04064 0.04835 0.05036 0.05111 0.05399 Eigenvalues --- 0.07006 0.07134 0.07476 0.07497 0.08187 Eigenvalues --- 0.08653 0.08675 0.09044 0.09694 0.10344 Eigenvalues --- 0.11796 0.12773 0.12909 0.14795 0.15721 Eigenvalues --- 0.15753 0.20033 0.22204 0.24995 0.25013 Eigenvalues --- 0.27283 0.28908 0.29501 0.31194 0.31210 Eigenvalues --- 0.31233 0.31284 0.31435 0.32398 0.33171 Eigenvalues --- 0.33201 0.33438 0.33582 0.33844 0.33914 Eigenvalues --- 0.33968 0.34013 0.41352 0.43494 0.47432 Eigenvalues --- 0.53034 0.94894 0.95012 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 R15 1 0.55756 0.52584 -0.15739 0.15228 -0.14418 D78 R11 R7 D70 D28 1 0.13778 -0.13569 -0.13473 -0.13364 0.12954 RFO step: Lambda0=1.191464752D-07 Lambda=-4.92022710D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01253190 RMS(Int)= 0.00010124 Iteration 2 RMS(Cart)= 0.00011565 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81585 -0.00036 0.00000 -0.00265 -0.00266 2.81319 R2 2.87501 0.00060 0.00000 0.00346 0.00345 2.87846 R3 2.12432 -0.00009 0.00000 -0.00012 -0.00012 2.12420 R4 2.12811 0.00008 0.00000 0.00030 0.00030 2.12841 R5 4.09790 0.00006 0.00000 0.01533 0.01532 4.11322 R6 2.08290 0.00002 0.00000 -0.00010 -0.00010 2.08280 R7 2.63537 0.00009 0.00000 -0.00026 -0.00025 2.63513 R8 2.81525 -0.00021 0.00000 -0.00071 -0.00072 2.81453 R9 4.10551 -0.00004 0.00000 -0.01914 -0.01913 4.08638 R10 2.08276 0.00006 0.00000 0.00047 0.00047 2.08324 R11 2.63455 0.00026 0.00000 0.00283 0.00283 2.63738 R12 2.12401 0.00004 0.00000 -0.00005 -0.00005 2.12396 R13 2.12787 0.00015 0.00000 0.00087 0.00087 2.12874 R14 2.06493 -0.00012 0.00000 -0.00108 -0.00108 2.06385 R15 2.66703 -0.00115 0.00000 -0.00617 -0.00616 2.66087 R16 2.81280 -0.00044 0.00000 -0.00409 -0.00408 2.80872 R17 2.06457 -0.00010 0.00000 0.00002 0.00002 2.06458 R18 2.81287 -0.00057 0.00000 -0.00139 -0.00139 2.81149 R19 2.07763 0.00008 0.00000 0.00032 0.00032 2.07796 R20 2.63811 0.00057 0.00000 0.00150 0.00152 2.63963 R21 2.07762 0.00006 0.00000 0.00036 0.00036 2.07798 R22 2.30669 -0.00043 0.00000 -0.00077 -0.00077 2.30593 R23 2.66488 -0.00072 0.00000 -0.00212 -0.00213 2.66275 R24 2.30678 -0.00046 0.00000 -0.00085 -0.00085 2.30593 R25 2.66443 -0.00056 0.00000 -0.00309 -0.00310 2.66133 A1 1.98132 0.00000 0.00000 0.00047 0.00034 1.98166 A2 1.92605 -0.00016 0.00000 -0.00507 -0.00502 1.92103 A3 1.87294 -0.00006 0.00000 0.00130 0.00133 1.87427 A4 1.92000 0.00006 0.00000 0.00043 0.00046 1.92046 A5 1.90417 0.00012 0.00000 0.00291 0.00295 1.90712 A6 1.85432 0.00004 0.00000 0.00007 0.00005 1.85436 A7 1.74411 -0.00018 0.00000 -0.00837 -0.00839 1.73573 A8 2.02279 -0.00008 0.00000 -0.00117 -0.00118 2.02160 A9 2.08821 0.00011 0.00000 0.00433 0.00426 2.09247 A10 1.70228 0.00012 0.00000 0.00010 0.00010 1.70238 A11 1.61892 0.00001 0.00000 -0.00361 -0.00358 1.61534 A12 2.10205 -0.00002 0.00000 0.00159 0.00158 2.10363 A13 1.74168 -0.00019 0.00000 0.00547 0.00547 1.74715 A14 2.02332 -0.00006 0.00000 -0.00053 -0.00053 2.02280 A15 2.08967 0.00006 0.00000 -0.00440 -0.00446 2.08521 A16 1.69965 0.00018 0.00000 0.00132 0.00131 1.70097 A17 1.61797 0.00002 0.00000 0.00451 0.00453 1.62250 A18 2.10240 0.00000 0.00000 0.00052 0.00051 2.10291 A19 1.98098 -0.00001 0.00000 -0.00037 -0.00051 1.98048 A20 1.92031 0.00004 0.00000 0.00112 0.00116 1.92147 A21 1.90427 0.00012 0.00000 0.00169 0.00172 1.90600 A22 1.92560 -0.00013 0.00000 -0.00144 -0.00140 1.92420 A23 1.87369 -0.00005 0.00000 -0.00258 -0.00254 1.87115 A24 1.85395 0.00003 0.00000 0.00169 0.00167 1.85562 A25 1.56303 0.00001 0.00000 -0.00220 -0.00217 1.56085 A26 1.87581 0.00015 0.00000 -0.00326 -0.00330 1.87251 A27 1.73787 -0.00017 0.00000 -0.00600 -0.00600 1.73187 A28 2.19826 -0.00001 0.00000 0.00136 0.00133 2.19960 A29 2.10281 -0.00001 0.00000 0.00315 0.00311 2.10592 A30 1.86705 0.00001 0.00000 0.00123 0.00123 1.86828 A31 1.87348 0.00023 0.00000 0.00569 0.00566 1.87915 A32 1.56344 -0.00006 0.00000 0.00484 0.00486 1.56830 A33 1.73670 -0.00006 0.00000 0.00380 0.00381 1.74051 A34 2.19900 0.00001 0.00000 -0.00214 -0.00220 2.19680 A35 1.86732 -0.00004 0.00000 -0.00123 -0.00124 1.86608 A36 2.10331 -0.00003 0.00000 -0.00401 -0.00406 2.09924 A37 2.10644 0.00018 0.00000 0.00116 0.00117 2.10762 A38 2.06178 -0.00013 0.00000 -0.00096 -0.00099 2.06079 A39 2.10244 -0.00006 0.00000 -0.00063 -0.00062 2.10182 A40 2.06118 -0.00004 0.00000 0.00076 0.00074 2.06192 A41 2.10675 0.00012 0.00000 0.00018 0.00019 2.10695 A42 2.10247 -0.00009 0.00000 -0.00089 -0.00088 2.10160 A43 2.35379 -0.00004 0.00000 0.00025 0.00020 2.35399 A44 1.90306 0.00014 0.00000 0.00090 0.00088 1.90394 A45 2.02633 -0.00010 0.00000 -0.00114 -0.00119 2.02514 A46 2.35339 -0.00001 0.00000 -0.00077 -0.00082 2.35257 A47 1.90301 0.00019 0.00000 0.00146 0.00145 1.90446 A48 2.02676 -0.00018 0.00000 -0.00060 -0.00065 2.02612 A49 1.88406 -0.00030 0.00000 -0.00227 -0.00226 1.88180 D1 -1.15032 0.00010 0.00000 -0.01558 -0.01556 -1.16588 D2 -2.95623 0.00008 0.00000 -0.01082 -0.01081 -2.96705 D3 0.57695 0.00003 0.00000 -0.02375 -0.02376 0.55319 D4 1.01424 0.00005 0.00000 -0.01860 -0.01859 0.99565 D5 -0.79167 0.00003 0.00000 -0.01383 -0.01384 -0.80551 D6 2.74150 -0.00001 0.00000 -0.02677 -0.02678 2.71472 D7 3.02749 -0.00001 0.00000 -0.02043 -0.02040 3.00709 D8 1.22158 -0.00004 0.00000 -0.01566 -0.01565 1.20592 D9 -1.52843 -0.00008 0.00000 -0.02860 -0.02860 -1.55703 D10 -0.00313 0.00002 0.00000 0.03101 0.03101 0.02788 D11 2.16411 -0.00013 0.00000 0.02970 0.02969 2.19380 D12 -2.09161 0.00000 0.00000 0.03334 0.03335 -2.05825 D13 -2.17097 0.00018 0.00000 0.03700 0.03701 -2.13396 D14 -0.00373 0.00004 0.00000 0.03569 0.03569 0.03196 D15 2.02374 0.00016 0.00000 0.03933 0.03935 2.06309 D16 2.08454 0.00003 0.00000 0.03499 0.03499 2.11953 D17 -2.03140 -0.00012 0.00000 0.03369 0.03367 -1.99773 D18 -0.00393 0.00001 0.00000 0.03733 0.03733 0.03340 D19 -2.98210 0.00007 0.00000 -0.00663 -0.00664 -2.98874 D20 1.07034 0.00004 0.00000 -0.00646 -0.00646 1.06387 D21 -0.87247 0.00005 0.00000 -0.00439 -0.00442 -0.87688 D22 -0.92155 -0.00003 0.00000 -0.00986 -0.00986 -0.93141 D23 3.13089 -0.00005 0.00000 -0.00970 -0.00969 3.12121 D24 1.18809 -0.00005 0.00000 -0.00763 -0.00764 1.18045 D25 1.19374 -0.00002 0.00000 -0.00889 -0.00889 1.18485 D26 -1.03700 -0.00005 0.00000 -0.00873 -0.00872 -1.04572 D27 -2.97981 -0.00004 0.00000 -0.00666 -0.00667 -2.98648 D28 -0.60163 -0.00001 0.00000 0.00657 0.00661 -0.59503 D29 2.71029 0.00003 0.00000 0.00626 0.00628 2.71657 D30 1.19720 -0.00020 0.00000 -0.00455 -0.00455 1.19264 D31 -1.77407 -0.00015 0.00000 -0.00486 -0.00488 -1.77895 D32 2.94953 -0.00005 0.00000 -0.00637 -0.00637 2.94316 D33 -0.02174 0.00000 0.00000 -0.00669 -0.00669 -0.02843 D34 1.15338 -0.00013 0.00000 -0.01680 -0.01681 1.13657 D35 -1.01099 -0.00007 0.00000 -0.01688 -0.01688 -1.02787 D36 -3.02399 -0.00002 0.00000 -0.01670 -0.01671 -3.04070 D37 2.95512 -0.00004 0.00000 -0.01249 -0.01249 2.94262 D38 0.79075 0.00001 0.00000 -0.01257 -0.01256 0.77819 D39 -1.22225 0.00007 0.00000 -0.01238 -0.01240 -1.23465 D40 -0.57168 -0.00005 0.00000 -0.02428 -0.02426 -0.59594 D41 -2.73605 0.00000 0.00000 -0.02436 -0.02433 -2.76038 D42 1.53414 0.00006 0.00000 -0.02417 -0.02417 1.50997 D43 -1.07254 0.00000 0.00000 -0.00683 -0.00681 -1.07936 D44 2.97948 -0.00005 0.00000 -0.00774 -0.00773 2.97176 D45 0.86937 0.00000 0.00000 -0.00493 -0.00489 0.86448 D46 -3.13237 0.00006 0.00000 -0.00793 -0.00793 -3.14031 D47 0.91965 0.00001 0.00000 -0.00884 -0.00885 0.91081 D48 -1.19046 0.00006 0.00000 -0.00603 -0.00602 -1.19647 D49 1.03570 0.00003 0.00000 -0.00945 -0.00946 1.02624 D50 -1.19546 -0.00001 0.00000 -0.01036 -0.01037 -1.20584 D51 2.97761 0.00003 0.00000 -0.00755 -0.00754 2.97007 D52 -2.71144 -0.00005 0.00000 0.00407 0.00405 -2.70738 D53 0.59874 0.00002 0.00000 0.00705 0.00703 0.60577 D54 1.77605 0.00015 0.00000 -0.00421 -0.00419 1.77186 D55 -1.19696 0.00022 0.00000 -0.00122 -0.00121 -1.19817 D56 0.02732 -0.00008 0.00000 -0.00856 -0.00856 0.01876 D57 -2.94569 0.00000 0.00000 -0.00558 -0.00558 -2.95127 D58 0.00079 0.00001 0.00000 0.01047 0.01048 0.01127 D59 1.79064 0.00011 0.00000 0.02049 0.02048 1.81113 D60 -1.84996 -0.00001 0.00000 0.00439 0.00439 -1.84557 D61 -1.79005 -0.00013 0.00000 0.01539 0.01540 -1.77465 D62 -0.00020 -0.00002 0.00000 0.02541 0.02540 0.02521 D63 2.64239 -0.00014 0.00000 0.00930 0.00931 2.65170 D64 1.85370 -0.00012 0.00000 0.00290 0.00290 1.85660 D65 -2.63963 -0.00001 0.00000 0.01291 0.01290 -2.62673 D66 0.00295 -0.00013 0.00000 -0.00319 -0.00319 -0.00023 D67 -1.20728 0.00004 0.00000 -0.01887 -0.01889 -1.22617 D68 1.93371 0.00023 0.00000 -0.00107 -0.00110 1.93262 D69 0.45376 -0.00005 0.00000 -0.02441 -0.02442 0.42934 D70 -2.68843 0.00013 0.00000 -0.00661 -0.00663 -2.69506 D71 3.12621 -0.00006 0.00000 -0.01332 -0.01330 3.11290 D72 -0.01598 0.00012 0.00000 0.00448 0.00449 -0.01150 D73 1.21340 -0.00022 0.00000 -0.02325 -0.02323 1.19017 D74 -1.93578 -0.00011 0.00000 -0.00641 -0.00639 -1.94217 D75 -3.12301 0.00000 0.00000 -0.01592 -0.01593 -3.13894 D76 0.01099 0.00010 0.00000 0.00091 0.00091 0.01190 D77 -0.44753 -0.00010 0.00000 -0.03038 -0.03037 -0.47790 D78 2.68647 0.00000 0.00000 -0.01354 -0.01353 2.67295 D79 0.00107 -0.00002 0.00000 0.00108 0.00108 0.00215 D80 2.97276 -0.00005 0.00000 0.00150 0.00151 2.97428 D81 -2.97235 0.00003 0.00000 0.00387 0.00387 -2.96848 D82 -0.00065 0.00000 0.00000 0.00430 0.00430 0.00365 D83 0.02286 -0.00007 0.00000 -0.00394 -0.00394 0.01892 D84 -3.11920 0.00008 0.00000 0.01011 0.01009 -3.10911 D85 -0.02101 -0.00002 0.00000 0.00193 0.00194 -0.01907 D86 3.11459 0.00006 0.00000 0.01523 0.01524 3.12983 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.058583 0.001800 NO RMS Displacement 0.012533 0.001200 NO Predicted change in Energy=-2.510933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981296 0.738531 1.447575 2 6 0 -1.399041 1.343550 0.153123 3 6 0 -1.376264 -1.367491 0.123038 4 6 0 -0.988714 -0.784632 1.437702 5 1 0 0.036155 1.116781 1.739578 6 1 0 -1.693733 1.108595 2.237547 7 1 0 0.014730 -1.177711 1.756857 8 1 0 -1.731070 -1.156529 2.198994 9 6 0 0.270147 0.710765 -1.092301 10 1 0 -0.101188 1.350314 -1.895955 11 6 0 0.281719 -0.697260 -1.092669 12 1 0 -0.059525 -1.340002 -1.907565 13 1 0 -1.208783 -2.451069 0.008591 14 1 0 -1.245274 2.430915 0.059467 15 6 0 -2.317611 -0.708905 -0.669395 16 1 0 -2.918009 -1.261905 -1.406178 17 6 0 -2.329524 0.687772 -0.652260 18 1 0 -2.942167 1.248107 -1.373270 19 6 0 1.394515 1.155459 -0.227916 20 6 0 1.415299 -1.121141 -0.227341 21 8 0 1.852980 2.237956 0.099201 22 8 0 1.878480 -2.196125 0.117430 23 8 0 2.054042 0.022753 0.289258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488679 0.000000 3 C 2.519072 2.711304 0.000000 4 C 1.523213 2.519459 1.489383 0.000000 5 H 1.124076 2.151291 3.283251 2.181023 0.000000 6 H 1.126308 2.118224 3.271534 2.172812 1.800154 7 H 2.181675 3.305672 2.154123 1.123953 2.294658 8 H 2.172105 3.247495 2.116597 1.126483 2.915834 9 C 2.831581 2.176623 2.916654 3.197165 2.870391 10 H 3.511134 2.425529 3.617820 4.056966 3.645614 11 C 3.179550 2.922645 2.162420 2.832739 3.372339 12 H 4.053014 3.638982 2.420312 3.516055 4.398477 13 H 3.506561 3.802134 1.102401 2.206309 4.156410 14 H 2.204697 1.102170 3.801196 3.507862 2.488329 15 C 2.891776 2.394343 1.395644 2.492301 3.830992 16 H 3.987042 3.395156 2.174081 3.469528 4.927577 17 C 2.495917 1.394449 2.394556 2.886813 3.391368 18 H 3.473018 2.172608 3.395931 3.981153 4.310160 19 C 2.936934 2.825690 3.763730 3.495428 2.391165 20 C 3.465168 3.760314 2.824231 2.943618 3.283154 21 O 3.478435 3.373205 4.840231 4.359226 2.692345 22 O 4.308110 4.824181 3.358575 3.457778 4.123212 23 O 3.326757 3.699570 3.705051 3.350994 2.715179 6 7 8 9 10 6 H 0.000000 7 H 2.894322 0.000000 8 H 2.265759 1.801041 0.000000 9 C 3.886256 3.427723 4.280687 0.000000 10 H 4.436268 4.443803 5.070442 1.092141 0.000000 11 C 4.272454 2.902054 3.885523 1.408072 2.232587 12 H 5.084115 3.668766 4.437516 2.231363 2.690664 13 H 4.227840 2.484926 2.597399 3.660107 4.393697 14 H 2.587215 4.182215 4.205154 2.565539 2.510041 15 C 3.484658 3.397984 2.961765 2.981745 3.264562 16 H 4.516066 4.314260 3.796998 3.762218 3.872732 17 C 2.988697 3.844398 3.448078 2.636751 2.636517 18 H 3.823095 4.942220 4.473265 3.269043 2.890469 19 C 3.951960 3.359586 4.583062 1.486310 2.248878 20 C 4.551206 2.429370 3.973411 2.327102 3.345459 21 O 4.292687 4.218267 5.364427 2.501470 2.930414 22 O 5.308180 2.682993 4.294476 3.535561 4.533215 23 O 4.361273 2.784557 4.400553 2.358886 3.344038 11 12 13 14 15 11 C 0.000000 12 H 1.092530 0.000000 13 H 2.551512 2.495379 0.000000 14 H 3.666688 4.415318 4.882385 0.000000 15 C 2.633593 2.651471 2.173546 3.397001 0.000000 16 H 3.264257 2.903174 2.517367 4.310810 1.099607 17 C 2.988455 3.292500 3.397809 2.172718 1.396832 18 H 3.775795 3.910678 4.312547 2.516192 2.171499 19 C 2.327806 3.341075 4.454227 2.945821 4.177396 20 C 1.487774 2.246367 2.951301 4.447247 3.781530 21 O 3.536228 4.526209 5.600853 3.104511 5.164161 22 O 2.502116 2.930771 3.099683 5.583072 4.520852 23 O 2.359930 3.339206 4.104216 4.091153 4.534941 16 17 18 19 20 16 H 0.000000 17 C 2.171623 0.000000 18 H 2.510344 1.099620 0.000000 19 C 5.082304 3.777204 4.486339 0.000000 20 C 4.492998 4.180481 5.090580 2.276694 0.000000 21 O 6.105533 4.523396 5.112867 1.220244 3.403193 22 O 5.118638 5.159126 6.109301 3.403909 1.220244 23 O 5.407970 4.532588 5.406255 1.409066 1.408317 21 22 23 21 O 0.000000 22 O 4.434192 0.000000 23 O 2.232414 2.232435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946909 0.746130 1.446380 2 6 0 -1.358737 1.363122 0.155689 3 6 0 -1.378675 -1.347790 0.114163 4 6 0 -0.978303 -0.776673 1.430137 5 1 0 0.077184 1.107106 1.737030 6 1 0 -1.651209 1.123988 2.239951 7 1 0 0.019732 -1.186819 1.744743 8 1 0 -1.724266 -1.140085 2.192000 9 6 0 0.296777 0.709476 -1.097191 10 1 0 -0.066720 1.358184 -1.897080 11 6 0 0.286207 -0.698542 -1.103501 12 1 0 -0.067397 -1.332382 -1.920099 13 1 0 -1.228576 -2.433370 -0.005313 14 1 0 -1.188156 2.448324 0.066153 15 6 0 -2.311781 -0.671140 -0.672780 16 1 0 -2.922875 -1.211510 -1.410141 17 6 0 -2.301683 0.725465 -0.649750 18 1 0 -2.907470 1.298410 -1.366632 19 6 0 1.430431 1.132780 -0.234196 20 6 0 1.415418 -1.143847 -0.243233 21 8 0 1.906781 2.206543 0.096136 22 8 0 1.862609 -2.227428 0.095685 23 8 0 2.073521 -0.012331 0.276315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213010 0.8822746 0.6764625 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 470.7522969071 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003698 -0.000424 0.003790 Ang= -0.61 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) = -0.503626722631E-01 A.U. after 12 cycles NFock= 11 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 0.000032975 -0.000773377 0.000603905 2 6 -0.000318351 -0.000228196 -0.000916715 3 6 -0.001010481 0.000227869 -0.000690274 4 6 0.000007079 0.000699316 0.000399077 5 1 -0.000050934 -0.000116836 0.000522222 6 1 0.000023010 -0.000323531 -0.000086227 7 1 0.000052782 0.000226884 -0.000050077 8 1 0.000181732 0.000215236 -0.000005548 9 6 -0.001605012 0.001967782 -0.000010900 10 1 0.000236265 0.000261418 -0.000219807 11 6 0.000031322 -0.001875414 -0.001144032 12 1 -0.000312357 -0.000243633 -0.000121068 13 1 -0.000082402 0.000085084 0.000030761 14 1 -0.000136770 0.000067248 -0.000063325 15 6 0.000622022 -0.000242398 0.000175881 16 1 0.000001937 0.000086071 0.000150535 17 6 0.000222044 0.000033441 0.000240816 18 1 0.000009940 -0.000083605 0.000057392 19 6 0.001369380 0.001091311 -0.001089092 20 6 -0.000557513 -0.001200546 0.001261386 21 8 -0.000038549 0.001031201 0.000669599 22 8 0.000636932 -0.000958238 -0.000126910 23 8 0.000684949 0.000052912 0.000412399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967782 RMS 0.000637830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448670 RMS 0.000385691 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08064 -0.00121 0.00534 0.00851 0.01111 Eigenvalues --- 0.01300 0.01805 0.02018 0.02166 0.02235 Eigenvalues --- 0.02757 0.03090 0.03152 0.03456 0.03665 Eigenvalues --- 0.04044 0.04790 0.05034 0.05117 0.05376 Eigenvalues --- 0.06884 0.07068 0.07454 0.07510 0.08189 Eigenvalues --- 0.08637 0.08684 0.08982 0.09698 0.10354 Eigenvalues --- 0.11791 0.12770 0.12899 0.14774 0.15576 Eigenvalues --- 0.15749 0.20022 0.22195 0.24976 0.25014 Eigenvalues --- 0.27285 0.29072 0.29510 0.31193 0.31210 Eigenvalues --- 0.31232 0.31290 0.31430 0.32424 0.33175 Eigenvalues --- 0.33210 0.33435 0.33587 0.33847 0.33916 Eigenvalues --- 0.33968 0.34015 0.41519 0.43476 0.47195 Eigenvalues --- 0.53469 0.94897 0.95026 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 D63 1 0.54892 0.53464 -0.16845 -0.14560 0.14178 D78 R7 R11 D28 D3 1 0.14099 -0.13761 -0.13749 0.13101 -0.12437 RFO step: Lambda0=2.262555541D-07 Lambda=-1.22149776D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05294765 RMS(Int)= 0.00202054 Iteration 2 RMS(Cart)= 0.00230071 RMS(Int)= 0.00058721 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00058721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81319 0.00097 0.00000 0.00407 0.00363 2.81682 R2 2.87846 -0.00089 0.00000 -0.01412 -0.01476 2.86369 R3 2.12420 0.00005 0.00000 0.00129 0.00129 2.12548 R4 2.12841 -0.00018 0.00000 -0.00325 -0.00325 2.12516 R5 4.11322 0.00019 0.00000 0.12421 0.12431 4.23754 R6 2.08280 0.00005 0.00000 -0.00126 -0.00126 2.08154 R7 2.63513 -0.00035 0.00000 -0.01168 -0.01137 2.62376 R8 2.81453 0.00054 0.00000 0.00660 0.00648 2.82100 R9 4.08638 0.00015 0.00000 -0.10430 -0.10447 3.98191 R10 2.08324 -0.00010 0.00000 -0.00063 -0.00063 2.08261 R11 2.63738 -0.00074 0.00000 -0.00560 -0.00519 2.63219 R12 2.12396 -0.00005 0.00000 -0.00181 -0.00181 2.12216 R13 2.12874 -0.00019 0.00000 -0.00175 -0.00175 2.12699 R14 2.06385 0.00023 0.00000 -0.00070 -0.00070 2.06314 R15 2.66087 0.00245 0.00000 0.03133 0.03107 2.69194 R16 2.80872 0.00132 0.00000 0.00578 0.00607 2.81479 R17 2.06458 0.00033 0.00000 0.00729 0.00729 2.07187 R18 2.81149 0.00130 0.00000 0.02445 0.02408 2.83556 R19 2.07796 -0.00015 0.00000 -0.00248 -0.00248 2.07547 R20 2.63963 -0.00012 0.00000 -0.00228 -0.00151 2.63812 R21 2.07798 -0.00009 0.00000 -0.00089 -0.00089 2.07709 R22 2.30593 0.00108 0.00000 0.00517 0.00517 2.31110 R23 2.66275 0.00142 0.00000 0.01674 0.01707 2.67981 R24 2.30593 0.00105 0.00000 0.00423 0.00423 2.31015 R25 2.66133 0.00148 0.00000 0.00991 0.00983 2.67117 A1 1.98166 -0.00011 0.00000 -0.00296 -0.00556 1.97609 A2 1.92103 0.00029 0.00000 0.00414 0.00486 1.92589 A3 1.87427 0.00017 0.00000 0.01643 0.01728 1.89155 A4 1.92046 -0.00006 0.00000 -0.00350 -0.00292 1.91753 A5 1.90712 -0.00022 0.00000 -0.00631 -0.00532 1.90180 A6 1.85436 -0.00007 0.00000 -0.00782 -0.00830 1.84606 A7 1.73573 0.00040 0.00000 -0.03677 -0.03658 1.69915 A8 2.02160 0.00013 0.00000 0.00795 0.00722 2.02882 A9 2.09247 -0.00023 0.00000 0.01957 0.01738 2.10985 A10 1.70238 -0.00020 0.00000 -0.01270 -0.01253 1.68985 A11 1.61534 -0.00004 0.00000 -0.02870 -0.02827 1.58707 A12 2.10363 0.00004 0.00000 0.00244 0.00180 2.10543 A13 1.74715 0.00029 0.00000 0.04425 0.04425 1.79140 A14 2.02280 0.00005 0.00000 -0.00854 -0.00984 2.01296 A15 2.08521 -0.00011 0.00000 -0.02105 -0.02292 2.06229 A16 1.70097 -0.00018 0.00000 0.01739 0.01774 1.71871 A17 1.62250 -0.00002 0.00000 0.02239 0.02285 1.64534 A18 2.10291 0.00003 0.00000 -0.00406 -0.00500 2.09791 A19 1.98048 0.00021 0.00000 0.00325 0.00064 1.98112 A20 1.92147 -0.00014 0.00000 -0.00423 -0.00380 1.91767 A21 1.90600 -0.00023 0.00000 -0.00705 -0.00604 1.89996 A22 1.92420 0.00011 0.00000 0.01177 0.01271 1.93691 A23 1.87115 -0.00002 0.00000 -0.01264 -0.01201 1.85914 A24 1.85562 0.00007 0.00000 0.00889 0.00853 1.86415 A25 1.56085 0.00016 0.00000 -0.02608 -0.02578 1.53507 A26 1.87251 -0.00042 0.00000 -0.02577 -0.02632 1.84619 A27 1.73187 0.00041 0.00000 0.01112 0.01181 1.74368 A28 2.19960 0.00011 0.00000 0.01569 0.01486 2.21445 A29 2.10592 -0.00024 0.00000 -0.00103 -0.00134 2.10458 A30 1.86828 0.00006 0.00000 0.00664 0.00666 1.87494 A31 1.87915 -0.00024 0.00000 0.01484 0.01432 1.89347 A32 1.56830 -0.00005 0.00000 0.03890 0.03944 1.60774 A33 1.74051 0.00013 0.00000 0.00029 0.00062 1.74113 A34 2.19680 0.00006 0.00000 -0.01187 -0.01298 2.18382 A35 1.86608 0.00005 0.00000 -0.00501 -0.00534 1.86073 A36 2.09924 -0.00002 0.00000 -0.01316 -0.01364 2.08560 A37 2.10762 -0.00003 0.00000 0.00705 0.00714 2.11475 A38 2.06079 0.00013 0.00000 -0.00549 -0.00574 2.05505 A39 2.10182 -0.00007 0.00000 -0.00012 0.00005 2.10186 A40 2.06192 0.00012 0.00000 0.00834 0.00792 2.06984 A41 2.10695 -0.00001 0.00000 0.00105 0.00115 2.10809 A42 2.10160 -0.00009 0.00000 -0.00591 -0.00579 2.09581 A43 2.35399 0.00006 0.00000 0.00449 0.00312 2.35711 A44 1.90394 -0.00043 0.00000 -0.00809 -0.00903 1.89492 A45 2.02514 0.00037 0.00000 0.00488 0.00349 2.02863 A46 2.35257 0.00013 0.00000 -0.00134 -0.00129 2.35128 A47 1.90446 -0.00043 0.00000 -0.00704 -0.00800 1.89647 A48 2.02612 0.00031 0.00000 0.00871 0.00879 2.03490 A49 1.88180 0.00075 0.00000 0.01463 0.01454 1.89634 D1 -1.16588 -0.00015 0.00000 -0.06958 -0.06888 -1.23476 D2 -2.96705 -0.00017 0.00000 -0.03756 -0.03696 -3.00401 D3 0.55319 -0.00001 0.00000 -0.12079 -0.12069 0.43250 D4 0.99565 -0.00008 0.00000 -0.07315 -0.07306 0.92259 D5 -0.80551 -0.00010 0.00000 -0.04114 -0.04114 -0.84666 D6 2.71472 0.00006 0.00000 -0.12436 -0.12487 2.58985 D7 3.00709 0.00008 0.00000 -0.07121 -0.07069 2.93640 D8 1.20592 0.00006 0.00000 -0.03920 -0.03877 1.16715 D9 -1.55703 0.00022 0.00000 -0.12242 -0.12250 -1.67953 D10 0.02788 -0.00009 0.00000 0.14563 0.14546 0.17334 D11 2.19380 0.00010 0.00000 0.16023 0.15972 2.35352 D12 -2.05825 -0.00004 0.00000 0.16445 0.16436 -1.89389 D13 -2.13396 -0.00035 0.00000 0.14505 0.14537 -1.98859 D14 0.03196 -0.00017 0.00000 0.15965 0.15963 0.19159 D15 2.06309 -0.00030 0.00000 0.16387 0.16427 2.22736 D16 2.11953 -0.00011 0.00000 0.16015 0.16004 2.27957 D17 -1.99773 0.00008 0.00000 0.17475 0.17430 -1.82343 D18 0.03340 -0.00005 0.00000 0.17897 0.17894 0.21234 D19 -2.98874 -0.00003 0.00000 -0.02128 -0.02116 -3.00990 D20 1.06387 -0.00011 0.00000 -0.02213 -0.02241 1.04147 D21 -0.87688 -0.00022 0.00000 -0.02616 -0.02636 -0.90324 D22 -0.93141 0.00014 0.00000 -0.02503 -0.02467 -0.95608 D23 3.12121 0.00006 0.00000 -0.02588 -0.02592 3.09529 D24 1.18045 -0.00004 0.00000 -0.02991 -0.02986 1.15058 D25 1.18485 0.00015 0.00000 -0.02944 -0.02892 1.15592 D26 -1.04572 0.00007 0.00000 -0.03029 -0.03017 -1.07589 D27 -2.98648 -0.00003 0.00000 -0.03433 -0.03412 -3.02060 D28 -0.59503 0.00000 0.00000 0.04233 0.04301 -0.55202 D29 2.71657 -0.00015 0.00000 0.01985 0.02016 2.73672 D30 1.19264 0.00040 0.00000 -0.01435 -0.01428 1.17836 D31 -1.77895 0.00025 0.00000 -0.03683 -0.03714 -1.81609 D32 2.94316 0.00015 0.00000 -0.04628 -0.04577 2.89739 D33 -0.02843 0.00000 0.00000 -0.06876 -0.06863 -0.09706 D34 1.13657 0.00020 0.00000 -0.06304 -0.06392 1.07265 D35 -1.02787 0.00015 0.00000 -0.06896 -0.06928 -1.09715 D36 -3.04070 0.00002 0.00000 -0.07856 -0.07922 -3.11992 D37 2.94262 0.00016 0.00000 -0.02160 -0.02238 2.92024 D38 0.77819 0.00010 0.00000 -0.02752 -0.02775 0.75044 D39 -1.23465 -0.00002 0.00000 -0.03712 -0.03768 -1.27233 D40 -0.59594 0.00008 0.00000 -0.11035 -0.11033 -0.70627 D41 -2.76038 0.00003 0.00000 -0.11628 -0.11569 -2.87607 D42 1.50997 -0.00010 0.00000 -0.12588 -0.12563 1.38435 D43 -1.07936 0.00006 0.00000 -0.01972 -0.01958 -1.09894 D44 2.97176 0.00007 0.00000 -0.02619 -0.02632 2.94544 D45 0.86448 0.00009 0.00000 -0.02050 -0.02072 0.84376 D46 -3.14031 -0.00001 0.00000 -0.02629 -0.02641 3.11647 D47 0.91081 0.00001 0.00000 -0.03276 -0.03315 0.87766 D48 -1.19647 0.00003 0.00000 -0.02708 -0.02755 -1.22402 D49 1.02624 -0.00001 0.00000 -0.02872 -0.02874 0.99749 D50 -1.20584 0.00001 0.00000 -0.03519 -0.03548 -1.24132 D51 2.97007 0.00002 0.00000 -0.02951 -0.02988 2.94019 D52 -2.70738 0.00013 0.00000 0.04078 0.04018 -2.66720 D53 0.60577 -0.00005 0.00000 0.03134 0.03045 0.63622 D54 1.77186 -0.00017 0.00000 -0.02006 -0.01973 1.75213 D55 -1.19817 -0.00035 0.00000 -0.02949 -0.02945 -1.22762 D56 0.01876 0.00005 0.00000 -0.05339 -0.05356 -0.03480 D57 -2.95127 -0.00012 0.00000 -0.06282 -0.06329 -3.01456 D58 0.01127 0.00003 0.00000 0.03733 0.03703 0.04830 D59 1.81113 -0.00020 0.00000 0.09531 0.09470 1.90583 D60 -1.84557 -0.00003 0.00000 0.03303 0.03274 -1.81283 D61 -1.77465 0.00011 0.00000 0.08535 0.08578 -1.68887 D62 0.02521 -0.00012 0.00000 0.14332 0.14346 0.16866 D63 2.65170 0.00005 0.00000 0.08104 0.08149 2.73319 D64 1.85660 0.00035 0.00000 0.04208 0.04218 1.89878 D65 -2.62673 0.00011 0.00000 0.10005 0.09985 -2.52687 D66 -0.00023 0.00028 0.00000 0.03777 0.03789 0.03766 D67 -1.22617 0.00000 0.00000 0.07690 0.07647 -1.14970 D68 1.93262 -0.00046 0.00000 -0.02254 -0.02299 1.90962 D69 0.42934 0.00038 0.00000 0.05262 0.05289 0.48223 D70 -2.69506 -0.00007 0.00000 -0.04682 -0.04657 -2.74163 D71 3.11290 0.00027 0.00000 0.09858 0.09847 -3.07181 D72 -0.01150 -0.00018 0.00000 -0.00086 -0.00099 -0.01249 D73 1.19017 0.00029 0.00000 -0.03041 -0.02995 1.16022 D74 -1.94217 -0.00011 0.00000 -0.07777 -0.07697 -2.01914 D75 -3.13894 0.00010 0.00000 -0.01567 -0.01576 3.12848 D76 0.01190 -0.00030 0.00000 -0.06303 -0.06278 -0.05088 D77 -0.47790 0.00028 0.00000 -0.07349 -0.07350 -0.55140 D78 2.67295 -0.00012 0.00000 -0.12085 -0.12052 2.55242 D79 0.00215 0.00002 0.00000 -0.00157 -0.00167 0.00048 D80 2.97428 0.00017 0.00000 0.02153 0.02171 2.99598 D81 -2.96848 -0.00016 0.00000 -0.01171 -0.01205 -2.98053 D82 0.00365 -0.00001 0.00000 0.01140 0.01132 0.01498 D83 0.01892 0.00000 0.00000 -0.03849 -0.03884 -0.01992 D84 -3.10911 -0.00036 0.00000 -0.11694 -0.11716 3.05691 D85 -0.01907 0.00018 0.00000 0.06214 0.06253 0.04346 D86 3.12983 -0.00014 0.00000 0.02476 0.02521 -3.12814 Item Value Threshold Converged? Maximum Force 0.002449 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.234215 0.001800 NO RMS Displacement 0.052941 0.001200 NO Predicted change in Energy=-4.724941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948795 0.717949 1.452137 2 6 0 -1.432232 1.346623 0.190018 3 6 0 -1.347188 -1.359195 0.089609 4 6 0 -1.028249 -0.795265 1.434504 5 1 0 0.105333 1.042818 1.672038 6 1 0 -1.572358 1.106780 2.303415 7 1 0 -0.075765 -1.232301 1.838109 8 1 0 -1.855011 -1.124247 2.123785 9 6 0 0.273686 0.710735 -1.119135 10 1 0 -0.145626 1.341747 -1.905239 11 6 0 0.282477 -0.713202 -1.079538 12 1 0 -0.001570 -1.369132 -1.910885 13 1 0 -1.199691 -2.446529 -0.012869 14 1 0 -1.272796 2.432336 0.094518 15 6 0 -2.299105 -0.704795 -0.688710 16 1 0 -2.893184 -1.247878 -1.435957 17 6 0 -2.337799 0.689555 -0.632151 18 1 0 -2.976027 1.251669 -1.328441 19 6 0 1.419924 1.186965 -0.295720 20 6 0 1.414961 -1.110323 -0.178805 21 8 0 1.836800 2.281325 0.056805 22 8 0 1.867123 -2.175236 0.216122 23 8 0 2.090959 0.058329 0.239903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490599 0.000000 3 C 2.515895 2.709015 0.000000 4 C 1.515401 2.509906 1.492810 0.000000 5 H 1.124758 2.157031 3.222354 2.172552 0.000000 6 H 1.124587 2.131574 3.321546 2.160749 1.793704 7 H 2.171320 3.347693 2.165611 1.122997 2.288349 8 H 2.160099 3.165975 2.109729 1.125555 2.956890 9 C 2.847095 2.242408 2.893597 3.237922 2.815895 10 H 3.508016 2.458756 3.566266 4.061986 3.598506 11 C 3.158100 2.965615 2.107135 2.836396 3.268968 12 H 4.069774 3.719666 2.410968 3.546127 4.320448 13 H 3.496157 3.805685 1.102068 2.202488 4.088709 14 H 2.210708 1.101505 3.792264 3.503252 2.513676 15 C 2.903577 2.394148 1.392897 2.476145 3.795866 16 H 3.998276 3.392581 2.174821 3.452881 4.888560 17 C 2.504874 1.388434 2.387388 2.861935 3.376828 18 H 3.482261 2.167495 3.388302 3.951916 4.305957 19 C 2.980908 2.897625 3.779990 3.593949 2.370865 20 C 3.404393 3.778773 2.786297 2.944707 3.126781 21 O 3.485775 3.402644 4.836552 4.424021 2.672237 22 O 4.222280 4.825963 3.318694 3.431029 3.947084 23 O 3.338370 3.751675 3.721938 3.447486 2.638739 6 7 8 9 10 6 H 0.000000 7 H 2.815599 0.000000 8 H 2.256024 1.805271 0.000000 9 C 3.908782 3.555671 4.291275 0.000000 10 H 4.450117 4.543485 5.023561 1.091769 0.000000 11 C 4.265807 2.985040 3.872866 1.424514 2.255630 12 H 5.133989 3.752224 4.446772 2.242427 2.714710 13 H 4.257941 2.482676 2.596761 3.655541 4.363846 14 H 2.593466 4.231141 4.135963 2.613134 2.541441 15 C 3.572503 3.406804 2.878070 2.967868 3.210257 16 H 4.612147 4.319444 3.710101 3.737058 3.804662 17 C 3.062274 3.861672 3.334388 2.656587 2.617581 18 H 3.896365 4.960712 4.338147 3.301068 2.889979 19 C 3.964302 3.555723 4.681978 1.489520 2.250657 20 C 4.472252 2.510993 3.999354 2.345844 3.380630 21 O 4.248431 4.379099 5.431372 2.508568 2.943201 22 O 5.192153 2.700886 4.312545 3.556794 4.573894 23 O 4.333270 2.985747 4.529700 2.361165 3.354267 11 12 13 14 15 11 C 0.000000 12 H 1.096387 0.000000 13 H 2.517742 2.489727 0.000000 14 H 3.700228 4.482055 4.880595 0.000000 15 C 2.611011 2.685838 2.167743 3.392395 0.000000 16 H 3.240021 2.932864 2.515922 4.302555 1.098293 17 C 3.005616 3.366203 3.393203 2.167847 1.396033 18 H 3.813202 4.006898 4.308453 2.513917 2.166848 19 C 2.349211 3.341113 4.488281 2.992320 4.190987 20 C 1.500515 2.252475 2.940983 4.455242 3.770774 21 O 3.560110 4.536214 5.619407 3.113489 5.155425 22 O 2.515429 2.943803 3.087294 5.577061 4.509808 23 O 2.367866 3.322982 4.143258 4.119696 4.551631 16 17 18 19 20 16 H 0.000000 17 C 2.169840 0.000000 18 H 2.503229 1.099148 0.000000 19 C 5.082470 3.805402 4.516092 0.000000 20 C 4.489929 4.186680 5.116780 2.300267 0.000000 21 O 6.087393 4.520582 5.112963 1.222981 3.425892 22 O 5.123464 5.158291 6.130698 3.430214 1.222480 23 O 5.418151 4.557721 5.436737 1.418097 1.413520 21 22 23 21 O 0.000000 22 O 4.459511 0.000000 23 O 2.244957 2.244879 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905878 0.690900 1.471196 2 6 0 -1.364770 1.381943 0.232744 3 6 0 -1.381229 -1.319845 0.035693 4 6 0 -1.042028 -0.816673 1.399599 5 1 0 0.159584 0.967946 1.701667 6 1 0 -1.514839 1.072187 2.336345 7 1 0 -0.106807 -1.303260 1.786534 8 1 0 -1.880889 -1.138829 2.077391 9 6 0 0.316744 0.729694 -1.099726 10 1 0 -0.078214 1.403665 -1.862438 11 6 0 0.272099 -0.694075 -1.111014 12 1 0 -0.035939 -1.308777 -1.965016 13 1 0 -1.274569 -2.407592 -0.105677 14 1 0 -1.164674 2.463631 0.175943 15 6 0 -2.307544 -0.602823 -0.717954 16 1 0 -2.921206 -1.096206 -1.483617 17 6 0 -2.293938 0.789087 -0.611601 18 1 0 -2.910287 1.399253 -1.286833 19 6 0 1.479632 1.132886 -0.260798 20 6 0 1.388444 -1.165309 -0.225996 21 8 0 1.937087 2.197550 0.130233 22 8 0 1.800148 -2.259857 0.130264 23 8 0 2.107595 -0.038533 0.233609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135112 0.8786932 0.6728961 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 469.9325122101 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.010872 0.001297 0.008668 Ang= -1.60 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) = -0.482611226622E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.000377944 0.004023293 -0.001436346 2 6 0.008606827 -0.000110283 0.000000942 3 6 0.002592597 -0.004378083 0.004167367 4 6 0.000851546 -0.003309299 -0.000095449 5 1 -0.000179648 0.000954248 -0.000090361 6 1 -0.001264283 0.001161827 -0.000267104 7 1 0.000301021 -0.000689457 -0.001157018 8 1 0.000088783 -0.001033865 0.001166880 9 6 0.003008298 -0.010166282 0.004061089 10 1 0.000952411 -0.001830407 -0.000155575 11 6 0.004311217 0.011744900 0.004787226 12 1 -0.000870791 0.001099869 0.002174913 13 1 0.001297645 -0.000629255 -0.000787716 14 1 -0.000756172 0.000343421 0.000989582 15 6 -0.003793677 0.003245180 -0.003344493 16 1 -0.000171201 -0.000475536 -0.000669141 17 6 -0.003952719 -0.000082364 -0.000993620 18 1 0.000263515 0.000613058 -0.000774406 19 6 -0.006714161 -0.007068772 0.005098636 20 6 0.001835345 0.006877601 -0.006529849 21 8 0.000404777 -0.006778934 -0.004136193 22 8 -0.002677072 0.006727151 -0.000967433 23 8 -0.003756313 -0.000238014 -0.001041930 ------------------------------------------------------------------- Cartesian Forces: Max 0.011744900 RMS 0.003571409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014207889 RMS 0.002300124 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08076 -0.00325 0.00668 0.00796 0.01050 Eigenvalues --- 0.01333 0.01805 0.02018 0.02176 0.02222 Eigenvalues --- 0.02754 0.03090 0.03153 0.03555 0.03684 Eigenvalues --- 0.04056 0.04748 0.05077 0.05123 0.05394 Eigenvalues --- 0.06765 0.07094 0.07378 0.07571 0.08147 Eigenvalues --- 0.08609 0.08655 0.08824 0.09700 0.10336 Eigenvalues --- 0.11803 0.12834 0.13004 0.14857 0.15566 Eigenvalues --- 0.15801 0.19958 0.22202 0.24911 0.24996 Eigenvalues --- 0.27282 0.29183 0.29603 0.31193 0.31211 Eigenvalues --- 0.31232 0.31294 0.31461 0.32395 0.33174 Eigenvalues --- 0.33297 0.33435 0.33608 0.33868 0.33920 Eigenvalues --- 0.33968 0.34017 0.41924 0.43511 0.47145 Eigenvalues --- 0.53461 0.94903 0.95096 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R15 1 0.55345 0.52903 -0.17100 0.14479 -0.14198 D63 R11 R7 D28 D3 1 0.14091 -0.13878 -0.13731 0.13203 -0.12077 RFO step: Lambda0=2.875371429D-05 Lambda=-4.69287470D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08025479 RMS(Int)= 0.00305549 Iteration 2 RMS(Cart)= 0.00380513 RMS(Int)= 0.00065904 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00065900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81682 -0.00245 0.00000 -0.00630 -0.00602 2.81081 R2 2.86369 0.00468 0.00000 0.02434 0.02517 2.88887 R3 2.12548 0.00009 0.00000 -0.00070 -0.00070 2.12478 R4 2.12516 0.00090 0.00000 0.00356 0.00356 2.12872 R5 4.23754 -0.00255 0.00000 -0.12002 -0.12061 4.11692 R6 2.08154 0.00014 0.00000 0.00270 0.00270 2.08424 R7 2.62376 0.00334 0.00000 0.01367 0.01387 2.63763 R8 2.82100 -0.00019 0.00000 -0.00574 -0.00523 2.81577 R9 3.98191 -0.00073 0.00000 0.14456 0.14461 4.12652 R10 2.08261 0.00087 0.00000 0.00100 0.00100 2.08361 R11 2.63219 0.00629 0.00000 0.01605 0.01582 2.64801 R12 2.12216 0.00011 0.00000 -0.00109 -0.00109 2.12107 R13 2.12699 0.00095 0.00000 0.00493 0.00493 2.13192 R14 2.06314 -0.00131 0.00000 -0.00356 -0.00356 2.05959 R15 2.69194 -0.01421 0.00000 -0.08039 -0.08077 2.61117 R16 2.81479 -0.00753 0.00000 -0.02575 -0.02571 2.78908 R17 2.07187 -0.00208 0.00000 -0.01328 -0.01328 2.05859 R18 2.83556 -0.00764 0.00000 -0.04449 -0.04428 2.79128 R19 2.07547 0.00078 0.00000 0.00270 0.00270 2.07817 R20 2.63812 0.00018 0.00000 0.00644 0.00640 2.64452 R21 2.07709 0.00065 0.00000 0.00196 0.00196 2.07905 R22 2.31110 -0.00712 0.00000 -0.01313 -0.01313 2.29797 R23 2.67981 -0.00889 0.00000 -0.03505 -0.03546 2.64435 R24 2.31015 -0.00716 0.00000 -0.01198 -0.01198 2.29817 R25 2.67117 -0.00921 0.00000 -0.02960 -0.02990 2.64127 A1 1.97609 0.00042 0.00000 0.00037 -0.00100 1.97510 A2 1.92589 -0.00094 0.00000 -0.01099 -0.01057 1.91532 A3 1.89155 -0.00071 0.00000 -0.00721 -0.00683 1.88472 A4 1.91753 -0.00001 0.00000 0.00259 0.00296 1.92049 A5 1.90180 0.00110 0.00000 0.01517 0.01559 1.91739 A6 1.84606 0.00014 0.00000 0.00033 0.00001 1.84607 A7 1.69915 -0.00121 0.00000 0.01460 0.01318 1.71233 A8 2.02882 -0.00076 0.00000 -0.02269 -0.02346 2.00536 A9 2.10985 0.00144 0.00000 0.00373 0.00228 2.11214 A10 1.68985 0.00160 0.00000 0.05682 0.05770 1.74755 A11 1.58707 -0.00006 0.00000 0.01963 0.02038 1.60744 A12 2.10543 -0.00077 0.00000 -0.00785 -0.01013 2.09530 A13 1.79140 -0.00135 0.00000 -0.02483 -0.02487 1.76653 A14 2.01296 -0.00024 0.00000 0.02059 0.01962 2.03258 A15 2.06229 0.00093 0.00000 -0.00425 -0.00608 2.05621 A16 1.71871 0.00092 0.00000 -0.04148 -0.04088 1.67783 A17 1.64534 -0.00080 0.00000 -0.02162 -0.02176 1.62358 A18 2.09791 -0.00008 0.00000 0.02704 0.02561 2.12352 A19 1.98112 -0.00138 0.00000 -0.01484 -0.01583 1.96529 A20 1.91767 0.00058 0.00000 0.02162 0.02216 1.93982 A21 1.89996 0.00118 0.00000 -0.00079 -0.00095 1.89901 A22 1.93691 -0.00026 0.00000 -0.00324 -0.00284 1.93406 A23 1.85914 0.00033 0.00000 -0.00604 -0.00585 1.85329 A24 1.86415 -0.00036 0.00000 0.00338 0.00317 1.86732 A25 1.53507 -0.00057 0.00000 0.05195 0.05316 1.58823 A26 1.84619 0.00228 0.00000 0.00297 0.00045 1.84663 A27 1.74368 -0.00126 0.00000 -0.03501 -0.03455 1.70913 A28 2.21445 -0.00047 0.00000 -0.00868 -0.00883 2.20562 A29 2.10458 0.00107 0.00000 0.00583 0.00564 2.11022 A30 1.87494 -0.00077 0.00000 -0.00887 -0.00870 1.86624 A31 1.89347 0.00185 0.00000 0.01601 0.01403 1.90749 A32 1.60774 -0.00110 0.00000 -0.08998 -0.08888 1.51887 A33 1.74113 0.00006 0.00000 0.02265 0.02315 1.76428 A34 2.18382 -0.00008 0.00000 0.01738 0.01681 2.20064 A35 1.86073 -0.00070 0.00000 0.00476 0.00451 1.86525 A36 2.08560 0.00039 0.00000 0.01325 0.01214 2.09774 A37 2.11475 0.00033 0.00000 0.00600 0.00604 2.12080 A38 2.05505 -0.00092 0.00000 -0.00213 -0.00230 2.05275 A39 2.10186 0.00044 0.00000 -0.00234 -0.00230 2.09957 A40 2.06984 -0.00066 0.00000 -0.00467 -0.00459 2.06525 A41 2.10809 -0.00008 0.00000 -0.00033 -0.00056 2.10753 A42 2.09581 0.00059 0.00000 0.00093 0.00062 2.09642 A43 2.35711 -0.00022 0.00000 -0.00269 -0.00377 2.35334 A44 1.89492 0.00329 0.00000 0.02143 0.02111 1.91603 A45 2.02863 -0.00292 0.00000 -0.01372 -0.01481 2.01382 A46 2.35128 -0.00060 0.00000 0.00251 0.00132 2.35260 A47 1.89647 0.00338 0.00000 0.01943 0.01942 1.91589 A48 2.03490 -0.00275 0.00000 -0.01967 -0.02086 2.01404 A49 1.89634 -0.00513 0.00000 -0.03743 -0.03719 1.85916 D1 -1.23476 0.00154 0.00000 -0.09233 -0.09246 -1.32722 D2 -3.00401 0.00053 0.00000 -0.15951 -0.15905 3.12013 D3 0.43250 0.00099 0.00000 -0.05950 -0.05971 0.37278 D4 0.92259 0.00113 0.00000 -0.09703 -0.09731 0.82528 D5 -0.84666 0.00012 0.00000 -0.16421 -0.16390 -1.01055 D6 2.58985 0.00058 0.00000 -0.06420 -0.06456 2.52529 D7 2.93640 0.00038 0.00000 -0.10671 -0.10674 2.82965 D8 1.16715 -0.00063 0.00000 -0.17389 -0.17333 0.99382 D9 -1.67953 -0.00017 0.00000 -0.07388 -0.07400 -1.75353 D10 0.17334 -0.00039 0.00000 0.09994 0.09984 0.27318 D11 2.35352 -0.00131 0.00000 0.10154 0.10144 2.45497 D12 -1.89389 -0.00075 0.00000 0.11734 0.11745 -1.77644 D13 -1.98859 0.00054 0.00000 0.11206 0.11212 -1.87647 D14 0.19159 -0.00039 0.00000 0.11366 0.11372 0.30532 D15 2.22736 0.00018 0.00000 0.12946 0.12973 2.35709 D16 2.27957 -0.00024 0.00000 0.10169 0.10150 2.38107 D17 -1.82343 -0.00117 0.00000 0.10328 0.10310 -1.72033 D18 0.21234 -0.00060 0.00000 0.11908 0.11911 0.33145 D19 -3.00990 0.00009 0.00000 -0.06090 -0.06128 -3.07119 D20 1.04147 0.00037 0.00000 -0.06943 -0.07075 0.97072 D21 -0.90324 0.00099 0.00000 -0.04770 -0.04900 -0.95225 D22 -0.95608 -0.00060 0.00000 -0.06943 -0.06919 -1.02527 D23 3.09529 -0.00032 0.00000 -0.07796 -0.07865 3.01664 D24 1.15058 0.00030 0.00000 -0.05623 -0.05691 1.09368 D25 1.15592 -0.00124 0.00000 -0.06927 -0.06869 1.08724 D26 -1.07589 -0.00096 0.00000 -0.07779 -0.07815 -1.15404 D27 -3.02060 -0.00034 0.00000 -0.05606 -0.05641 -3.07701 D28 -0.55202 -0.00065 0.00000 -0.02411 -0.02386 -0.57588 D29 2.73672 0.00043 0.00000 0.00730 0.00766 2.74438 D30 1.17836 -0.00195 0.00000 0.00535 0.00441 1.18277 D31 -1.81609 -0.00087 0.00000 0.03676 0.03593 -1.78016 D32 2.89739 -0.00020 0.00000 0.08263 0.08260 2.97998 D33 -0.09706 0.00088 0.00000 0.11405 0.11411 0.01706 D34 1.07265 -0.00127 0.00000 -0.11405 -0.11369 0.95896 D35 -1.09715 -0.00077 0.00000 -0.12895 -0.12882 -1.22597 D36 -3.11992 -0.00040 0.00000 -0.12785 -0.12781 3.03546 D37 2.92024 -0.00103 0.00000 -0.16864 -0.16833 2.75191 D38 0.75044 -0.00054 0.00000 -0.18354 -0.18346 0.56698 D39 -1.27233 -0.00016 0.00000 -0.18244 -0.18245 -1.45478 D40 -0.70627 0.00016 0.00000 -0.07221 -0.07174 -0.77800 D41 -2.87607 0.00066 0.00000 -0.08711 -0.08686 -2.96293 D42 1.38435 0.00103 0.00000 -0.08601 -0.08586 1.29849 D43 -1.09894 -0.00034 0.00000 -0.06432 -0.06303 -1.16197 D44 2.94544 -0.00033 0.00000 -0.04745 -0.04693 2.89851 D45 0.84376 -0.00050 0.00000 -0.04439 -0.04307 0.80069 D46 3.11647 0.00000 0.00000 -0.06509 -0.06458 3.05189 D47 0.87766 0.00001 0.00000 -0.04822 -0.04848 0.82918 D48 -1.22402 -0.00016 0.00000 -0.04516 -0.04462 -1.26864 D49 0.99749 0.00010 0.00000 -0.08068 -0.08025 0.91724 D50 -1.24132 0.00011 0.00000 -0.06381 -0.06415 -1.30546 D51 2.94019 -0.00006 0.00000 -0.06076 -0.06029 2.87990 D52 -2.66720 -0.00079 0.00000 -0.00086 -0.00109 -2.66829 D53 0.63622 0.00016 0.00000 -0.01129 -0.01127 0.62496 D54 1.75213 0.00101 0.00000 0.04152 0.04128 1.79342 D55 -1.22762 0.00196 0.00000 0.03109 0.03110 -1.19652 D56 -0.03480 0.00044 0.00000 0.09797 0.09847 0.06366 D57 -3.01456 0.00139 0.00000 0.08754 0.08829 -2.92628 D58 0.04830 0.00004 0.00000 0.09145 0.09157 0.13987 D59 1.90583 0.00006 0.00000 -0.00642 -0.00698 1.89884 D60 -1.81283 -0.00049 0.00000 0.05715 0.05719 -1.75564 D61 -1.68887 -0.00086 0.00000 0.02423 0.02485 -1.66402 D62 0.16866 -0.00084 0.00000 -0.07364 -0.07370 0.09496 D63 2.73319 -0.00139 0.00000 -0.01007 -0.00953 2.72367 D64 1.89878 -0.00073 0.00000 0.05016 0.05007 1.94886 D65 -2.52687 -0.00071 0.00000 -0.04771 -0.04848 -2.57535 D66 0.03766 -0.00126 0.00000 0.01586 0.01570 0.05336 D67 -1.14970 -0.00022 0.00000 -0.10811 -0.10945 -1.25915 D68 1.90962 0.00228 0.00000 -0.02685 -0.02843 1.88120 D69 0.48223 -0.00142 0.00000 -0.06665 -0.06654 0.41569 D70 -2.74163 0.00107 0.00000 0.01461 0.01449 -2.72714 D71 -3.07181 -0.00197 0.00000 -0.09473 -0.09424 3.11714 D72 -0.01249 0.00052 0.00000 -0.01347 -0.01321 -0.02570 D73 1.16022 -0.00167 0.00000 -0.12154 -0.12069 1.03953 D74 -2.01914 -0.00043 0.00000 -0.04208 -0.04096 -2.06010 D75 3.12848 0.00016 0.00000 -0.09366 -0.09437 3.03412 D76 -0.05088 0.00140 0.00000 -0.01420 -0.01464 -0.06552 D77 -0.55140 -0.00051 0.00000 -0.03253 -0.03269 -0.58409 D78 2.55242 0.00073 0.00000 0.04694 0.04704 2.59946 D79 0.00048 0.00022 0.00000 0.06063 0.06042 0.06089 D80 2.99598 -0.00091 0.00000 0.02934 0.02901 3.02499 D81 -2.98053 0.00117 0.00000 0.04948 0.04955 -2.93098 D82 0.01498 0.00004 0.00000 0.01818 0.01815 0.03312 D83 -0.01992 0.00045 0.00000 0.00531 0.00477 -0.01515 D84 3.05691 0.00250 0.00000 0.06949 0.06856 3.12547 D85 0.04346 -0.00121 0.00000 0.00465 0.00512 0.04858 D86 -3.12814 -0.00020 0.00000 0.06815 0.06809 -3.06005 Item Value Threshold Converged? Maximum Force 0.014208 0.000450 NO RMS Force 0.002300 0.000300 NO Maximum Displacement 0.309793 0.001800 NO RMS Displacement 0.080399 0.001200 NO Predicted change in Energy=-3.889971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874266 0.656116 1.434103 2 6 0 -1.364820 1.309338 0.191097 3 6 0 -1.396420 -1.400996 0.091049 4 6 0 -1.091818 -0.857012 1.444388 5 1 0 0.215752 0.889592 1.581051 6 1 0 -1.408423 1.125452 2.307795 7 1 0 -0.214766 -1.389051 1.899960 8 1 0 -1.989279 -1.091024 2.086690 9 6 0 0.256364 0.706231 -1.133381 10 1 0 -0.168287 1.289731 -1.950114 11 6 0 0.313805 -0.672089 -1.054459 12 1 0 0.017557 -1.372361 -1.834562 13 1 0 -1.193723 -2.473611 -0.064309 14 1 0 -1.241259 2.404952 0.162440 15 6 0 -2.318506 -0.704242 -0.701314 16 1 0 -2.917909 -1.214666 -1.469149 17 6 0 -2.322233 0.692560 -0.615826 18 1 0 -2.950011 1.285657 -1.297396 19 6 0 1.379563 1.229757 -0.331713 20 6 0 1.428020 -1.003216 -0.143059 21 8 0 1.807322 2.339214 -0.077033 22 8 0 1.857049 -2.029673 0.348181 23 8 0 2.082155 0.168067 0.249073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487416 0.000000 3 C 2.511602 2.712364 0.000000 4 C 1.528722 2.517606 1.490042 0.000000 5 H 1.124386 2.146244 3.172695 2.186102 0.000000 6 H 1.126471 2.125118 3.361108 2.185378 1.794918 7 H 2.198788 3.394722 2.160696 1.122422 2.340783 8 H 2.172929 3.121691 2.104791 1.128163 3.006771 9 C 2.805852 2.178581 2.944712 3.302456 2.720920 10 H 3.514655 2.452928 3.593698 4.121171 3.574454 11 C 3.060814 2.880147 2.183659 2.873014 3.065025 12 H 3.948954 3.633975 2.389169 3.499687 4.101479 13 H 3.484606 3.795419 1.102599 2.213581 4.000620 14 H 2.193225 1.102932 3.809778 3.508009 2.536070 15 C 2.914859 2.400087 1.401267 2.476316 3.764566 16 H 4.013124 3.396924 2.187205 3.457054 4.852983 17 C 2.510008 1.395771 2.395784 2.856497 3.362507 18 H 3.487997 2.174627 3.399931 3.944780 4.297020 19 C 2.920088 2.794871 3.847813 3.690103 2.264692 20 C 3.246743 3.641362 2.861904 2.981769 2.832820 21 O 3.508172 3.345896 4.927615 4.575543 2.717304 22 O 3.981554 4.642640 3.323614 3.357472 3.568744 23 O 3.222254 3.631459 3.819348 3.543116 2.403794 6 7 8 9 10 6 H 0.000000 7 H 2.813161 0.000000 8 H 2.301966 1.809029 0.000000 9 C 3.845640 3.716629 4.317626 0.000000 10 H 4.437872 4.690533 5.027901 1.089887 0.000000 11 C 4.183536 3.085776 3.917464 1.381772 2.209830 12 H 5.042977 3.741779 4.413928 2.206634 2.671072 13 H 4.315811 2.448056 2.677919 3.654731 4.332495 14 H 2.503519 4.297339 4.060063 2.609152 2.618753 15 C 3.637412 3.414866 2.833894 2.967503 3.187298 16 H 4.692548 4.322995 3.677177 3.725398 3.750166 17 C 3.093542 3.886348 3.255091 2.630059 2.603156 18 H 3.924227 4.985851 4.245427 3.262434 2.857279 19 C 3.840670 3.792150 4.752241 1.475916 2.240237 20 C 4.310837 2.649819 4.081351 2.296894 3.327349 21 O 4.183496 4.679456 5.555395 2.487564 2.917684 22 O 4.945524 2.666615 4.324086 3.498913 4.516923 23 O 4.164020 3.228916 4.640984 2.352512 3.340515 11 12 13 14 15 11 C 0.000000 12 H 1.089360 0.000000 13 H 2.549219 2.411171 0.000000 14 H 3.656125 4.454293 4.884060 0.000000 15 C 2.656089 2.681012 2.191251 3.402002 0.000000 16 H 3.303079 2.962322 2.555648 4.309857 1.099721 17 C 3.000561 3.350200 3.406221 2.169444 1.399420 18 H 3.813697 4.019959 4.328642 2.510732 2.171130 19 C 2.296785 3.299187 4.517547 2.914443 4.189591 20 C 1.477082 2.233127 3.006958 4.339814 3.799670 21 O 3.500557 4.479728 5.671835 3.058678 5.164766 22 O 2.488380 2.929191 3.110375 5.412939 4.504827 23 O 2.352046 3.313159 4.219958 4.007024 4.585846 16 17 18 19 20 16 H 0.000000 17 C 2.172671 0.000000 18 H 2.506420 1.100185 0.000000 19 C 5.073187 3.751346 4.436314 0.000000 20 C 4.548662 4.142893 5.073321 2.241451 0.000000 21 O 6.074196 4.478280 5.023095 1.216033 3.364531 22 O 5.173698 5.079986 6.066891 3.363649 1.216141 23 O 5.464877 4.519046 5.381754 1.399332 1.397700 21 22 23 21 O 0.000000 22 O 4.389813 0.000000 23 O 2.212636 2.211461 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767579 0.564605 1.499539 2 6 0 -1.153986 1.422368 0.347437 3 6 0 -1.565038 -1.225812 -0.071007 4 6 0 -1.195394 -0.893636 1.333717 5 1 0 0.343498 0.624074 1.661452 6 1 0 -1.235918 0.997571 2.428052 7 1 0 -0.404496 -1.593356 1.714115 8 1 0 -2.120730 -1.073871 1.953411 9 6 0 0.374587 0.758899 -1.055948 10 1 0 0.041035 1.488516 -1.793686 11 6 0 0.237537 -0.613450 -1.140634 12 1 0 -0.149278 -1.168177 -1.994658 13 1 0 -1.513934 -2.290294 -0.353831 14 1 0 -0.877712 2.485504 0.446802 15 6 0 -2.375346 -0.318058 -0.765940 16 1 0 -3.035741 -0.645137 -1.582204 17 6 0 -2.183527 1.045506 -0.516390 18 1 0 -2.717672 1.797038 -1.116636 19 6 0 1.555215 1.021486 -0.210081 20 6 0 1.288653 -1.202748 -0.286438 21 8 0 2.132879 2.022137 0.169046 22 8 0 1.566365 -2.329970 0.075841 23 8 0 2.098284 -0.189272 0.234070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418377 0.8826205 0.6813045 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 471.8798044470 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998465 -0.033235 -0.000917 0.044295 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) = -0.457408649117E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000334357 -0.005557836 0.002418790 2 6 -0.009734271 0.001214673 -0.000645219 3 6 -0.009241664 0.003969592 -0.003900018 4 6 -0.000428372 0.004828064 -0.000829626 5 1 -0.001060092 -0.000587026 0.003327879 6 1 -0.000698156 -0.002038788 -0.000654357 7 1 0.000819289 0.002111437 -0.001117717 8 1 0.001661717 -0.000017691 0.000934814 9 6 -0.007443174 0.022406243 -0.009599149 10 1 -0.001100109 0.002406512 -0.001361600 11 6 -0.004213705 -0.025322541 -0.008413857 12 1 -0.001971827 -0.003077556 -0.001897978 13 1 -0.001804261 0.001160460 0.000034128 14 1 0.001623821 -0.000213750 -0.002122392 15 6 0.006662861 -0.005552742 0.005285405 16 1 0.001335182 -0.000188128 0.000399472 17 6 0.003771479 0.001772242 0.002623410 18 1 0.000544931 0.000047422 0.000344375 19 6 0.004212740 0.014307125 0.000323961 20 6 0.001381538 -0.013280866 0.005521666 21 8 0.003884709 0.014286559 0.001409479 22 8 0.005175081 -0.013959662 0.003243662 23 8 0.006956641 0.001286258 0.004674872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025322541 RMS 0.006375963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030639445 RMS 0.004524586 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08068 -0.00560 0.00652 0.00743 0.01051 Eigenvalues --- 0.01316 0.01809 0.02017 0.02193 0.02226 Eigenvalues --- 0.02747 0.03093 0.03146 0.03459 0.03694 Eigenvalues --- 0.04061 0.04837 0.05020 0.05123 0.05420 Eigenvalues --- 0.06792 0.07124 0.07454 0.07510 0.08056 Eigenvalues --- 0.08525 0.08612 0.08789 0.09820 0.10326 Eigenvalues --- 0.11785 0.12716 0.12984 0.14781 0.15567 Eigenvalues --- 0.15758 0.19879 0.22215 0.24966 0.25034 Eigenvalues --- 0.27305 0.29236 0.30569 0.31193 0.31213 Eigenvalues --- 0.31233 0.31327 0.31390 0.32397 0.33174 Eigenvalues --- 0.33432 0.33491 0.33771 0.33889 0.33967 Eigenvalues --- 0.33982 0.34103 0.43270 0.43807 0.47143 Eigenvalues --- 0.53496 0.94911 0.95471 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R15 1 0.55553 0.52650 -0.17467 0.14622 -0.13972 R11 D63 R7 D28 D3 1 -0.13927 0.13903 -0.13713 0.13244 -0.12269 RFO step: Lambda0=5.898086061D-05 Lambda=-9.61521345D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08783960 RMS(Int)= 0.00359899 Iteration 2 RMS(Cart)= 0.00428925 RMS(Int)= 0.00073391 Iteration 3 RMS(Cart)= 0.00001196 RMS(Int)= 0.00073378 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81081 0.00490 0.00000 0.02327 0.02348 2.83429 R2 2.88887 -0.00458 0.00000 -0.02399 -0.02400 2.86487 R3 2.12478 -0.00071 0.00000 -0.00285 -0.00285 2.12193 R4 2.12872 -0.00103 0.00000 -0.00368 -0.00368 2.12504 R5 4.11692 0.00427 0.00000 -0.08243 -0.08226 4.03466 R6 2.08424 0.00002 0.00000 0.00275 0.00275 2.08699 R7 2.63763 -0.00458 0.00000 -0.00252 -0.00274 2.63489 R8 2.81577 0.00109 0.00000 0.00060 0.00036 2.81613 R9 4.12652 0.00200 0.00000 0.05196 0.05179 4.17831 R10 2.08361 -0.00147 0.00000 -0.00694 -0.00694 2.07667 R11 2.64801 -0.00979 0.00000 -0.03298 -0.03261 2.61540 R12 2.12107 -0.00081 0.00000 -0.00425 -0.00425 2.11682 R13 2.13192 -0.00079 0.00000 -0.00169 -0.00169 2.13023 R14 2.05959 0.00274 0.00000 0.01249 0.01249 2.07207 R15 2.61117 0.03064 0.00000 0.13212 0.13164 2.74281 R16 2.78908 0.01525 0.00000 0.06111 0.06129 2.85036 R17 2.05859 0.00387 0.00000 0.01379 0.01379 2.07238 R18 2.79128 0.01493 0.00000 0.05487 0.05457 2.84585 R19 2.07817 -0.00092 0.00000 -0.00239 -0.00239 2.07578 R20 2.64452 0.00261 0.00000 0.00187 0.00201 2.64653 R21 2.07905 -0.00050 0.00000 -0.00046 -0.00046 2.07858 R22 2.29797 0.01470 0.00000 0.02150 0.02150 2.31947 R23 2.64435 0.01794 0.00000 0.05755 0.05788 2.70224 R24 2.29817 0.01492 0.00000 0.02309 0.02309 2.32127 R25 2.64127 0.01897 0.00000 0.06160 0.06165 2.70292 A1 1.97510 -0.00054 0.00000 -0.00399 -0.00468 1.97042 A2 1.91532 0.00166 0.00000 0.02000 0.02042 1.93573 A3 1.88472 0.00094 0.00000 0.01426 0.01421 1.89893 A4 1.92049 -0.00019 0.00000 -0.01619 -0.01643 1.90406 A5 1.91739 -0.00145 0.00000 -0.00373 -0.00306 1.91433 A6 1.84607 -0.00039 0.00000 -0.01021 -0.01058 1.83549 A7 1.71233 0.00373 0.00000 0.04134 0.04193 1.75426 A8 2.00536 0.00175 0.00000 0.00209 0.00076 2.00612 A9 2.11214 -0.00297 0.00000 -0.01440 -0.01479 2.09735 A10 1.74755 -0.00292 0.00000 0.02331 0.02360 1.77115 A11 1.60744 -0.00088 0.00000 -0.01178 -0.01267 1.59477 A12 2.09530 0.00119 0.00000 -0.00848 -0.00835 2.08695 A13 1.76653 0.00252 0.00000 0.00870 0.00666 1.77319 A14 2.03258 0.00142 0.00000 0.03158 0.03162 2.06420 A15 2.05621 -0.00177 0.00000 -0.01545 -0.01559 2.04062 A16 1.67783 -0.00239 0.00000 -0.04765 -0.04659 1.63124 A17 1.62358 0.00055 0.00000 -0.01039 -0.00969 1.61389 A18 2.12352 0.00009 0.00000 0.00352 0.00245 2.12597 A19 1.96529 0.00279 0.00000 -0.00040 -0.00236 1.96292 A20 1.93982 -0.00112 0.00000 -0.00324 -0.00285 1.93697 A21 1.89901 -0.00187 0.00000 -0.01379 -0.01303 1.88597 A22 1.93406 0.00001 0.00000 0.00981 0.01024 1.94431 A23 1.85329 -0.00051 0.00000 0.00196 0.00267 1.85596 A24 1.86732 0.00057 0.00000 0.00565 0.00528 1.87260 A25 1.58823 0.00088 0.00000 0.05379 0.05437 1.64261 A26 1.84663 -0.00375 0.00000 -0.02806 -0.03036 1.81628 A27 1.70913 0.00257 0.00000 -0.00464 -0.00360 1.70553 A28 2.20562 0.00037 0.00000 -0.01257 -0.01210 2.19352 A29 2.11022 -0.00175 0.00000 -0.00449 -0.00522 2.10501 A30 1.86624 0.00149 0.00000 0.00429 0.00452 1.87077 A31 1.90749 -0.00366 0.00000 -0.01325 -0.01573 1.89176 A32 1.51887 0.00074 0.00000 -0.06618 -0.06519 1.45368 A33 1.76428 0.00208 0.00000 0.05917 0.05958 1.82386 A34 2.20064 0.00055 0.00000 0.00871 0.00753 2.20817 A35 1.86525 0.00092 0.00000 0.00432 0.00440 1.86964 A36 2.09774 -0.00107 0.00000 0.00224 0.00313 2.10087 A37 2.12080 -0.00187 0.00000 -0.01740 -0.01731 2.10349 A38 2.05275 0.00194 0.00000 0.00533 0.00524 2.05799 A39 2.09957 0.00010 0.00000 0.01117 0.01114 2.11070 A40 2.06525 0.00129 0.00000 0.00235 0.00146 2.06671 A41 2.10753 -0.00106 0.00000 -0.01506 -0.01484 2.09269 A42 2.09642 -0.00001 0.00000 0.00819 0.00842 2.10484 A43 2.35334 0.00070 0.00000 0.00439 0.00201 2.35535 A44 1.91603 -0.00650 0.00000 -0.03543 -0.03716 1.87886 A45 2.01382 0.00580 0.00000 0.03116 0.02854 2.04236 A46 2.35260 0.00079 0.00000 0.00405 0.00343 2.35603 A47 1.91589 -0.00632 0.00000 -0.03305 -0.03402 1.88187 A48 2.01404 0.00555 0.00000 0.02662 0.02599 2.04004 A49 1.85916 0.01034 0.00000 0.06039 0.06093 1.92008 D1 -1.32722 -0.00119 0.00000 -0.07025 -0.06873 -1.39595 D2 3.12013 -0.00028 0.00000 -0.11879 -0.11839 3.00174 D3 0.37278 -0.00056 0.00000 -0.06160 -0.06145 0.31133 D4 0.82528 -0.00058 0.00000 -0.07917 -0.07822 0.74707 D5 -1.01055 0.00032 0.00000 -0.12770 -0.12788 -1.13843 D6 2.52529 0.00005 0.00000 -0.07052 -0.07094 2.45434 D7 2.82965 0.00033 0.00000 -0.07300 -0.07183 2.75783 D8 0.99382 0.00124 0.00000 -0.12153 -0.12149 0.87233 D9 -1.75353 0.00096 0.00000 -0.06435 -0.06456 -1.81808 D10 0.27318 -0.00064 0.00000 0.08820 0.08867 0.36185 D11 2.45497 0.00063 0.00000 0.09837 0.09821 2.55318 D12 -1.77644 -0.00047 0.00000 0.09492 0.09508 -1.68136 D13 -1.87647 -0.00227 0.00000 0.07715 0.07774 -1.79873 D14 0.30532 -0.00100 0.00000 0.08733 0.08729 0.39261 D15 2.35709 -0.00210 0.00000 0.08387 0.08416 2.44125 D16 2.38107 -0.00084 0.00000 0.10110 0.10150 2.48257 D17 -1.72033 0.00043 0.00000 0.11127 0.11105 -1.60928 D18 0.33145 -0.00067 0.00000 0.10781 0.10792 0.43937 D19 -3.07119 -0.00139 0.00000 -0.09665 -0.09722 3.11478 D20 0.97072 -0.00118 0.00000 -0.09648 -0.09656 0.87415 D21 -0.95225 -0.00274 0.00000 -0.09235 -0.09277 -1.04502 D22 -1.02527 0.00073 0.00000 -0.07725 -0.07699 -1.10226 D23 3.01664 0.00094 0.00000 -0.07708 -0.07634 2.94030 D24 1.09368 -0.00062 0.00000 -0.07295 -0.07255 1.02113 D25 1.08724 0.00131 0.00000 -0.08516 -0.08511 1.00213 D26 -1.15404 0.00152 0.00000 -0.08499 -0.08446 -1.23850 D27 -3.07701 -0.00004 0.00000 -0.08087 -0.08066 3.12551 D28 -0.57588 0.00080 0.00000 -0.00763 -0.00763 -0.58351 D29 2.74438 -0.00059 0.00000 0.02013 0.02024 2.76462 D30 1.18277 0.00420 0.00000 0.03154 0.03148 1.21425 D31 -1.78016 0.00281 0.00000 0.05930 0.05936 -1.72080 D32 2.97998 0.00046 0.00000 0.05023 0.05000 3.02998 D33 0.01706 -0.00093 0.00000 0.07799 0.07787 0.09493 D34 0.95896 0.00261 0.00000 -0.07623 -0.07678 0.88218 D35 -1.22597 0.00197 0.00000 -0.07927 -0.07919 -1.30516 D36 3.03546 0.00157 0.00000 -0.09203 -0.09228 2.94317 D37 2.75191 0.00168 0.00000 -0.11674 -0.11756 2.63434 D38 0.56698 0.00104 0.00000 -0.11978 -0.11998 0.44700 D39 -1.45478 0.00065 0.00000 -0.13254 -0.13307 -1.58785 D40 -0.77800 0.00105 0.00000 -0.06458 -0.06474 -0.84274 D41 -2.96293 0.00041 0.00000 -0.06762 -0.06715 -3.03008 D42 1.29849 0.00001 0.00000 -0.08038 -0.08024 1.21825 D43 -1.16197 0.00121 0.00000 -0.06563 -0.06470 -1.22668 D44 2.89851 0.00106 0.00000 -0.04584 -0.04673 2.85178 D45 0.80069 0.00190 0.00000 -0.03832 -0.03800 0.76268 D46 3.05189 -0.00018 0.00000 -0.08709 -0.08608 2.96580 D47 0.82918 -0.00033 0.00000 -0.06730 -0.06811 0.76107 D48 -1.26864 0.00051 0.00000 -0.05978 -0.05938 -1.32802 D49 0.91724 -0.00005 0.00000 -0.08278 -0.08220 0.83505 D50 -1.30546 -0.00020 0.00000 -0.06299 -0.06422 -1.36969 D51 2.87990 0.00063 0.00000 -0.05547 -0.05550 2.82441 D52 -2.66829 0.00030 0.00000 -0.01191 -0.01235 -2.68064 D53 0.62496 -0.00095 0.00000 -0.00625 -0.00665 0.61831 D54 1.79342 -0.00256 0.00000 -0.01316 -0.01181 1.78160 D55 -1.19652 -0.00381 0.00000 -0.00750 -0.00611 -1.20264 D56 0.06366 -0.00009 0.00000 0.04934 0.04909 0.11275 D57 -2.92628 -0.00134 0.00000 0.05499 0.05479 -2.87149 D58 0.13987 -0.00014 0.00000 0.10224 0.10162 0.24149 D59 1.89884 -0.00183 0.00000 0.00765 0.00653 1.90538 D60 -1.75564 -0.00135 0.00000 0.03817 0.03815 -1.71748 D61 -1.66402 0.00162 0.00000 0.05987 0.06033 -1.60368 D62 0.09496 -0.00007 0.00000 -0.03473 -0.03476 0.06020 D63 2.72367 0.00041 0.00000 -0.00420 -0.00314 2.72053 D64 1.94886 0.00182 0.00000 0.08796 0.08774 2.03660 D65 -2.57535 0.00013 0.00000 -0.00664 -0.00735 -2.58270 D66 0.05336 0.00061 0.00000 0.02389 0.02427 0.07763 D67 -1.25915 -0.00220 0.00000 -0.21613 -0.21674 -1.47589 D68 1.88120 -0.00253 0.00000 -0.08263 -0.08331 1.79789 D69 0.41569 0.00007 0.00000 -0.15627 -0.15573 0.25997 D70 -2.72714 -0.00026 0.00000 -0.02277 -0.02230 -2.74944 D71 3.11714 0.00050 0.00000 -0.18532 -0.18391 2.93323 D72 -0.02570 0.00018 0.00000 -0.05182 -0.05047 -0.07617 D73 1.03953 0.00290 0.00000 -0.07435 -0.07342 0.96611 D74 -2.06010 0.00218 0.00000 0.00188 0.00252 -2.05758 D75 3.03412 0.00007 0.00000 -0.06251 -0.06305 2.97106 D76 -0.06552 -0.00066 0.00000 0.01371 0.01289 -0.05263 D77 -0.58409 0.00104 0.00000 -0.03192 -0.03224 -0.61634 D78 2.59946 0.00031 0.00000 0.04431 0.04370 2.64316 D79 0.06089 -0.00019 0.00000 0.04219 0.04263 0.10352 D80 3.02499 0.00108 0.00000 0.01215 0.01209 3.03708 D81 -2.93098 -0.00124 0.00000 0.05037 0.05094 -2.88004 D82 0.03312 0.00003 0.00000 0.02033 0.02040 0.05352 D83 -0.01515 -0.00072 0.00000 0.05857 0.05886 0.04371 D84 3.12547 -0.00098 0.00000 0.16335 0.16473 -2.99298 D85 0.04858 0.00105 0.00000 -0.04381 -0.04410 0.00448 D86 -3.06005 0.00054 0.00000 0.01634 0.01635 -3.04370 Item Value Threshold Converged? Maximum Force 0.030639 0.000450 NO RMS Force 0.004525 0.000300 NO Maximum Displacement 0.491977 0.001800 NO RMS Displacement 0.087858 0.001200 NO Predicted change in Energy=-7.658029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845877 0.577787 1.453449 2 6 0 -1.321815 1.284193 0.218946 3 6 0 -1.443754 -1.424477 0.082555 4 6 0 -1.179835 -0.900996 1.452629 5 1 0 0.262038 0.704085 1.585463 6 1 0 -1.307339 1.069794 2.353188 7 1 0 -0.381444 -1.492762 1.969518 8 1 0 -2.133733 -1.044134 2.036004 9 6 0 0.220551 0.747130 -1.156231 10 1 0 -0.237230 1.278249 -1.999231 11 6 0 0.327436 -0.694048 -1.021153 12 1 0 0.016740 -1.443499 -1.759018 13 1 0 -1.219472 -2.480390 -0.123335 14 1 0 -1.221282 2.383720 0.243528 15 6 0 -2.312879 -0.695302 -0.710165 16 1 0 -2.884927 -1.186634 -1.508891 17 6 0 -2.294287 0.700042 -0.591731 18 1 0 -2.893877 1.327354 -1.267627 19 6 0 1.380687 1.352367 -0.405977 20 6 0 1.485921 -0.968222 -0.098841 21 8 0 1.879895 2.471570 -0.337376 22 8 0 1.925866 -1.963722 0.470630 23 8 0 2.084484 0.286623 0.237180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499841 0.000000 3 C 2.499174 2.714842 0.000000 4 C 1.516023 2.513400 1.490231 0.000000 5 H 1.122877 2.170825 3.114360 2.161695 0.000000 6 H 1.124522 2.145033 3.375763 2.170548 1.784962 7 H 2.183849 3.414715 2.166517 1.120174 2.321143 8 H 2.151411 3.063007 2.106347 1.127270 2.999829 9 C 2.824248 2.135050 3.003395 3.388739 2.742346 10 H 3.575206 2.469144 3.618599 4.189624 3.664555 11 C 3.019582 2.858550 2.211066 2.904185 2.958631 12 H 3.892255 3.625516 2.350488 3.469982 3.982191 13 H 3.460963 3.781496 1.098929 2.231528 3.905860 14 H 2.205953 1.104387 3.818085 3.500428 2.611934 15 C 2.907589 2.400803 1.384008 2.450261 3.722686 16 H 4.005791 3.396134 2.160150 3.429217 4.801378 17 C 2.509103 1.394322 2.385717 2.825727 3.357825 18 H 3.487178 2.164058 3.390933 3.911941 4.299813 19 C 3.002503 2.774652 3.990864 3.884370 2.374338 20 C 3.199535 3.613549 2.970533 3.085098 2.670465 21 O 3.771380 3.459813 5.138305 4.892880 3.072260 22 O 3.886870 4.599970 3.434491 3.426235 3.335922 23 O 3.186079 3.549415 3.924314 3.680154 2.305093 6 7 8 9 10 6 H 0.000000 7 H 2.751578 0.000000 8 H 2.291773 1.810029 0.000000 9 C 3.841170 3.892277 4.352199 0.000000 10 H 4.486886 4.842548 5.027256 1.096494 0.000000 11 C 4.143646 3.175621 3.940320 1.451435 2.272760 12 H 4.998006 3.750062 4.380207 2.281172 2.744105 13 H 4.329514 2.461246 2.749809 3.682041 4.314064 14 H 2.486860 4.325677 3.974382 2.591647 2.687079 15 C 3.675705 3.398100 2.774026 2.949212 3.140846 16 H 4.742985 4.296565 3.626414 3.675297 3.650531 17 C 3.127832 3.876513 3.157992 2.577845 2.558684 18 H 3.961533 4.974383 4.137119 3.169974 2.755981 19 C 3.862425 4.104004 4.904858 1.508346 2.271917 20 C 4.238898 2.835543 4.203001 2.379425 3.409892 21 O 4.400293 5.113839 5.839719 2.529356 2.944146 22 O 4.816623 2.791442 4.447065 3.592143 4.614063 23 O 4.073735 3.499716 4.774939 2.372321 3.372715 11 12 13 14 15 11 C 0.000000 12 H 1.096656 0.000000 13 H 2.527849 2.297569 0.000000 14 H 3.670231 4.493383 4.877925 0.000000 15 C 2.658567 2.662144 2.174039 3.403159 0.000000 16 H 3.286306 2.923733 2.523353 4.311161 1.098457 17 C 3.000220 3.361275 3.389656 2.164202 1.400484 18 H 3.810994 4.048553 4.314157 2.489392 2.177031 19 C 2.382350 3.392335 4.640123 2.873289 4.234136 20 C 1.505960 2.267282 3.099419 4.322230 3.857341 21 O 3.591492 4.562913 5.845836 3.156338 5.267581 22 O 2.528333 2.981062 3.242359 5.371812 4.579315 23 O 2.373253 3.354653 4.324634 3.914836 4.604176 16 17 18 19 20 16 H 0.000000 17 C 2.179353 0.000000 18 H 2.525554 1.099939 0.000000 19 C 5.085116 3.737040 4.360616 0.000000 20 C 4.597853 4.161251 5.081177 2.343190 0.000000 21 O 6.120330 4.541675 4.996349 1.227408 3.470488 22 O 5.259858 5.102347 6.089553 3.473054 1.228361 23 O 5.469396 4.475672 5.303927 1.429962 1.430323 21 22 23 21 O 0.000000 22 O 4.508526 0.000000 23 O 2.268472 2.267975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753672 0.396938 1.537846 2 6 0 -0.994147 1.435055 0.482380 3 6 0 -1.747487 -1.077210 -0.218596 4 6 0 -1.427718 -0.925406 1.228986 5 1 0 0.345751 0.223085 1.685827 6 1 0 -1.124717 0.789979 2.523947 7 1 0 -0.815574 -1.785010 1.604685 8 1 0 -2.413107 -0.951467 1.775855 9 6 0 0.436275 0.836826 -0.985425 10 1 0 0.154721 1.623903 -1.695028 11 6 0 0.193033 -0.583813 -1.156547 12 1 0 -0.253423 -1.068536 -2.033118 13 1 0 -1.770615 -2.090601 -0.643034 14 1 0 -0.637457 2.448898 0.736480 15 6 0 -2.383635 -0.013599 -0.834654 16 1 0 -3.020000 -0.178078 -1.714765 17 6 0 -2.040603 1.281318 -0.426151 18 1 0 -2.444385 2.159460 -0.951215 19 6 0 1.672525 0.977821 -0.132833 20 6 0 1.212005 -1.312009 -0.320281 21 8 0 2.418890 1.905371 0.165700 22 8 0 1.378389 -2.479174 0.024555 23 8 0 2.075139 -0.334592 0.267495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172581 0.8582923 0.6581975 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 468.2210299120 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998384 -0.034478 0.007065 0.044609 Ang= -6.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.392852726731E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 0.000409625 0.004056973 -0.002307940 2 6 0.001284103 0.000799317 0.008222926 3 6 0.011467487 -0.000970114 0.005387404 4 6 -0.001583005 -0.002764214 0.000585217 5 1 0.000643935 0.001784172 -0.000128704 6 1 -0.002288549 -0.000212717 -0.000981893 7 1 0.001795751 0.000583656 -0.001119238 8 1 0.000587857 -0.002215663 0.001597564 9 6 0.013181415 -0.031425164 0.016882622 10 1 0.002728283 -0.002559654 0.002912647 11 6 0.010399538 0.031809152 0.004172114 12 1 0.003503674 0.005360681 0.000507013 13 1 -0.002820121 -0.002040465 0.002865922 14 1 0.002914988 -0.001248954 -0.002142197 15 6 -0.007383704 0.007941152 -0.008068356 16 1 -0.001183858 0.001135287 -0.001020618 17 6 -0.002348990 -0.004319119 -0.004117812 18 1 -0.001132540 -0.000836899 0.000189646 19 6 0.005525686 -0.021078374 -0.010677479 20 6 -0.013667557 0.017567499 0.003854506 21 8 -0.010704386 -0.021018299 0.004160006 22 8 -0.003766901 0.020175108 -0.012998625 23 8 -0.007562731 -0.000523360 -0.007774725 ------------------------------------------------------------------- Cartesian Forces: Max 0.031809152 RMS 0.008992071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042353961 RMS 0.006331406 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08018 -0.01255 0.00657 0.00771 0.01056 Eigenvalues --- 0.01525 0.01823 0.02031 0.02180 0.02251 Eigenvalues --- 0.02706 0.03135 0.03192 0.03630 0.03770 Eigenvalues --- 0.04102 0.04927 0.04981 0.05125 0.05469 Eigenvalues --- 0.06810 0.07086 0.07445 0.07567 0.07949 Eigenvalues --- 0.08437 0.08533 0.08689 0.09662 0.10234 Eigenvalues --- 0.11841 0.12818 0.13024 0.14843 0.15555 Eigenvalues --- 0.15741 0.19760 0.22196 0.24768 0.24871 Eigenvalues --- 0.27269 0.29109 0.31128 0.31198 0.31218 Eigenvalues --- 0.31236 0.31444 0.31624 0.32298 0.33174 Eigenvalues --- 0.33432 0.33527 0.33834 0.33895 0.33968 Eigenvalues --- 0.34004 0.34791 0.43554 0.46821 0.48451 Eigenvalues --- 0.53713 0.94914 0.96741 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R11 1 0.55454 0.52603 -0.17732 0.14765 -0.14068 R7 D63 R15 D28 D3 1 -0.13701 0.13672 -0.13488 0.13287 -0.12261 RFO step: Lambda0=3.808659226D-05 Lambda=-1.49674210D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09441230 RMS(Int)= 0.00367864 Iteration 2 RMS(Cart)= 0.00453673 RMS(Int)= 0.00108520 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00108518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83429 -0.00521 0.00000 -0.00798 -0.00802 2.82627 R2 2.86487 0.00050 0.00000 0.00139 0.00169 2.86656 R3 2.12193 0.00082 0.00000 0.00381 0.00381 2.12574 R4 2.12504 0.00006 0.00000 -0.00141 -0.00141 2.12363 R5 4.03466 0.00042 0.00000 -0.02071 -0.02143 4.01323 R6 2.08699 -0.00103 0.00000 -0.00288 -0.00288 2.08411 R7 2.63489 0.00463 0.00000 0.02838 0.02901 2.66390 R8 2.81613 -0.00042 0.00000 0.00214 0.00239 2.81852 R9 4.17831 0.00165 0.00000 0.04777 0.04771 4.22602 R10 2.07667 0.00085 0.00000 -0.00091 -0.00091 2.07576 R11 2.61540 0.01096 0.00000 0.03885 0.03889 2.65429 R12 2.11682 0.00046 0.00000 0.00012 0.00012 2.11695 R13 2.13023 0.00061 0.00000 0.00318 0.00318 2.13341 R14 2.07207 -0.00462 0.00000 -0.01450 -0.01450 2.05757 R15 2.74281 -0.04235 0.00000 -0.12906 -0.13103 2.61179 R16 2.85036 -0.02121 0.00000 -0.06515 -0.06623 2.78413 R17 2.07238 -0.00500 0.00000 -0.01617 -0.01617 2.05621 R18 2.84585 -0.02236 0.00000 -0.07167 -0.07159 2.77426 R19 2.07578 0.00085 0.00000 0.00346 0.00346 2.07924 R20 2.64653 -0.00697 0.00000 -0.01409 -0.01330 2.63324 R21 2.07858 0.00002 0.00000 0.00126 0.00126 2.07985 R22 2.31947 -0.02329 0.00000 -0.02791 -0.02791 2.29156 R23 2.70224 -0.02680 0.00000 -0.06128 -0.06049 2.64174 R24 2.32127 -0.02373 0.00000 -0.02733 -0.02733 2.29394 R25 2.70292 -0.02557 0.00000 -0.05839 -0.05701 2.64591 A1 1.97042 0.00043 0.00000 -0.00873 -0.01041 1.96000 A2 1.93573 -0.00145 0.00000 0.00070 0.00072 1.93645 A3 1.89893 -0.00029 0.00000 0.01225 0.01318 1.91211 A4 1.90406 -0.00012 0.00000 -0.00440 -0.00400 1.90006 A5 1.91433 0.00089 0.00000 0.00255 0.00319 1.91752 A6 1.83549 0.00057 0.00000 -0.00174 -0.00202 1.83347 A7 1.75426 -0.00329 0.00000 0.00690 0.00483 1.75909 A8 2.00612 -0.00135 0.00000 -0.00249 -0.00195 2.00418 A9 2.09735 0.00377 0.00000 0.01248 0.01199 2.10933 A10 1.77115 0.00194 0.00000 0.01297 0.01408 1.78523 A11 1.59477 -0.00044 0.00000 -0.02530 -0.02481 1.56996 A12 2.08695 -0.00153 0.00000 -0.00708 -0.00695 2.08000 A13 1.77319 -0.00107 0.00000 -0.00055 -0.00036 1.77283 A14 2.06420 -0.00216 0.00000 0.00571 0.00615 2.07036 A15 2.04062 0.00282 0.00000 -0.00645 -0.00721 2.03342 A16 1.63124 0.00329 0.00000 -0.00061 0.00004 1.63128 A17 1.61389 -0.00182 0.00000 -0.00142 -0.00254 1.61135 A18 2.12597 -0.00083 0.00000 0.00164 0.00205 2.12801 A19 1.96292 -0.00319 0.00000 -0.02124 -0.02315 1.93978 A20 1.93697 -0.00010 0.00000 -0.00331 -0.00295 1.93402 A21 1.88597 0.00239 0.00000 0.00431 0.00511 1.89109 A22 1.94431 0.00115 0.00000 0.01230 0.01325 1.95756 A23 1.85596 0.00063 0.00000 0.00421 0.00423 1.86020 A24 1.87260 -0.00068 0.00000 0.00514 0.00480 1.87740 A25 1.64261 -0.00213 0.00000 0.02966 0.03052 1.67312 A26 1.81628 0.00463 0.00000 0.00220 -0.00030 1.81597 A27 1.70553 -0.00018 0.00000 0.02419 0.02587 1.73140 A28 2.19352 0.00001 0.00000 -0.01436 -0.01376 2.17976 A29 2.10501 0.00104 0.00000 -0.00688 -0.00682 2.09819 A30 1.87077 -0.00206 0.00000 -0.00724 -0.00957 1.86119 A31 1.89176 0.00378 0.00000 -0.00108 -0.00404 1.88772 A32 1.45368 -0.00009 0.00000 -0.01870 -0.01769 1.43599 A33 1.82386 -0.00189 0.00000 0.02266 0.02537 1.84922 A34 2.20817 -0.00042 0.00000 -0.00998 -0.00924 2.19893 A35 1.86964 -0.00190 0.00000 -0.00811 -0.00908 1.86057 A36 2.10087 0.00154 0.00000 0.01903 0.01890 2.11977 A37 2.10349 0.00325 0.00000 0.01193 0.01216 2.11565 A38 2.05799 -0.00310 0.00000 -0.01560 -0.01626 2.04173 A39 2.11070 -0.00037 0.00000 0.00286 0.00319 2.11389 A40 2.06671 -0.00103 0.00000 -0.00535 -0.00570 2.06101 A41 2.09269 0.00189 0.00000 0.00245 0.00266 2.09535 A42 2.10484 -0.00105 0.00000 -0.00103 -0.00116 2.10369 A43 2.35535 -0.00149 0.00000 -0.00256 -0.00135 2.35400 A44 1.87886 0.00923 0.00000 0.03102 0.02793 1.90679 A45 2.04236 -0.00745 0.00000 -0.02503 -0.02350 2.01886 A46 2.35603 -0.00103 0.00000 0.00031 -0.00091 2.35512 A47 1.88187 0.00936 0.00000 0.03583 0.03325 1.91512 A48 2.04004 -0.00793 0.00000 -0.02587 -0.02710 2.01294 A49 1.92008 -0.01479 0.00000 -0.06294 -0.06318 1.85690 D1 -1.39595 0.00264 0.00000 -0.04749 -0.04669 -1.44264 D2 3.00174 0.00268 0.00000 -0.06542 -0.06497 2.93677 D3 0.31133 0.00111 0.00000 -0.06997 -0.07008 0.24125 D4 0.74707 0.00171 0.00000 -0.05906 -0.05883 0.68823 D5 -1.13843 0.00174 0.00000 -0.07698 -0.07712 -1.21554 D6 2.45434 0.00018 0.00000 -0.08154 -0.08222 2.37212 D7 2.75783 0.00143 0.00000 -0.05364 -0.05312 2.70471 D8 0.87233 0.00146 0.00000 -0.07156 -0.07140 0.80093 D9 -1.81808 -0.00010 0.00000 -0.07611 -0.07651 -1.89459 D10 0.36185 -0.00091 0.00000 0.10613 0.10511 0.46696 D11 2.55318 -0.00191 0.00000 0.10356 0.10283 2.65601 D12 -1.68136 -0.00135 0.00000 0.11051 0.11005 -1.57131 D13 -1.79873 0.00075 0.00000 0.11458 0.11427 -1.68446 D14 0.39261 -0.00025 0.00000 0.11202 0.11199 0.50459 D15 2.44125 0.00031 0.00000 0.11896 0.11920 2.56046 D16 2.48257 -0.00035 0.00000 0.11771 0.11716 2.59973 D17 -1.60928 -0.00135 0.00000 0.11514 0.11488 -1.49440 D18 0.43937 -0.00079 0.00000 0.12209 0.12209 0.56146 D19 3.11478 0.00202 0.00000 -0.10707 -0.10804 3.00674 D20 0.87415 0.00146 0.00000 -0.10349 -0.10497 0.76919 D21 -1.04502 0.00261 0.00000 -0.10399 -0.10302 -1.14804 D22 -1.10226 0.00011 0.00000 -0.10328 -0.10385 -1.20611 D23 2.94030 -0.00045 0.00000 -0.09971 -0.10078 2.83952 D24 1.02113 0.00070 0.00000 -0.10021 -0.09884 0.92229 D25 1.00213 -0.00129 0.00000 -0.11499 -0.11531 0.88681 D26 -1.23850 -0.00185 0.00000 -0.11142 -0.11224 -1.35074 D27 3.12551 -0.00070 0.00000 -0.11192 -0.11030 3.01521 D28 -0.58351 -0.00056 0.00000 -0.00425 -0.00398 -0.58749 D29 2.76462 0.00057 0.00000 0.01702 0.01764 2.78226 D30 1.21425 -0.00407 0.00000 -0.00945 -0.01164 1.20260 D31 -1.72080 -0.00294 0.00000 0.01182 0.00997 -1.71083 D32 3.02998 -0.00233 0.00000 -0.01051 -0.01087 3.01911 D33 0.09493 -0.00120 0.00000 0.01077 0.01075 0.10568 D34 0.88218 -0.00237 0.00000 -0.09027 -0.09140 0.79079 D35 -1.30516 -0.00068 0.00000 -0.07909 -0.07990 -1.38506 D36 2.94317 -0.00084 0.00000 -0.09414 -0.09530 2.84787 D37 2.63434 0.00021 0.00000 -0.08956 -0.08966 2.54468 D38 0.44700 0.00190 0.00000 -0.07838 -0.07816 0.36884 D39 -1.58785 0.00174 0.00000 -0.09343 -0.09357 -1.68142 D40 -0.84274 -0.00049 0.00000 -0.08648 -0.08622 -0.92896 D41 -3.03008 0.00120 0.00000 -0.07530 -0.07472 -3.10480 D42 1.21825 0.00104 0.00000 -0.09035 -0.09012 1.12813 D43 -1.22668 -0.00050 0.00000 -0.08443 -0.08302 -1.30970 D44 2.85178 -0.00040 0.00000 -0.06766 -0.06733 2.78444 D45 0.76268 -0.00194 0.00000 -0.08328 -0.08295 0.67973 D46 2.96580 0.00105 0.00000 -0.09009 -0.08935 2.87645 D47 0.76107 0.00116 0.00000 -0.07332 -0.07366 0.68741 D48 -1.32802 -0.00039 0.00000 -0.08894 -0.08929 -1.41731 D49 0.83505 0.00178 0.00000 -0.09155 -0.09116 0.74388 D50 -1.36969 0.00188 0.00000 -0.07478 -0.07548 -1.44516 D51 2.82441 0.00034 0.00000 -0.09040 -0.09110 2.73331 D52 -2.68064 -0.00019 0.00000 0.00339 0.00294 -2.67770 D53 0.61831 0.00142 0.00000 0.00897 0.00909 0.62740 D54 1.78160 0.00150 0.00000 0.00590 0.00593 1.78753 D55 -1.20264 0.00312 0.00000 0.01148 0.01207 -1.19056 D56 0.11275 -0.00116 0.00000 0.00735 0.00727 0.12002 D57 -2.87149 0.00046 0.00000 0.01292 0.01341 -2.85807 D58 0.24149 -0.00086 0.00000 0.11677 0.11591 0.35740 D59 1.90538 0.00178 0.00000 0.08745 0.08625 1.99163 D60 -1.71748 0.00047 0.00000 0.09508 0.09298 -1.62450 D61 -1.60368 -0.00185 0.00000 0.08261 0.08259 -1.52109 D62 0.06020 0.00079 0.00000 0.05329 0.05293 0.11313 D63 2.72053 -0.00052 0.00000 0.06092 0.05967 2.78019 D64 2.03660 0.00000 0.00000 0.14176 0.14100 2.17760 D65 -2.58270 0.00264 0.00000 0.11244 0.11134 -2.47136 D66 0.07763 0.00133 0.00000 0.12007 0.11807 0.19570 D67 -1.47589 0.00491 0.00000 -0.08718 -0.08957 -1.56547 D68 1.79789 0.00226 0.00000 -0.12013 -0.12418 1.67371 D69 0.25997 0.00252 0.00000 -0.03859 -0.03887 0.22110 D70 -2.74944 -0.00012 0.00000 -0.07154 -0.07347 -2.82291 D71 2.93323 0.00049 0.00000 -0.09668 -0.09630 2.83693 D72 -0.07617 -0.00215 0.00000 -0.12964 -0.13091 -0.20708 D73 0.96611 0.00039 0.00000 0.03511 0.03748 1.00359 D74 -2.05758 -0.00375 0.00000 -0.07879 -0.07684 -2.13442 D75 2.97106 0.00299 0.00000 0.04083 0.04058 3.01165 D76 -0.05263 -0.00116 0.00000 -0.07307 -0.07374 -0.12636 D77 -0.61634 0.00121 0.00000 0.03895 0.03814 -0.57820 D78 2.64316 -0.00293 0.00000 -0.07495 -0.07618 2.56698 D79 0.10352 -0.00086 0.00000 0.03356 0.03291 0.13643 D80 3.03708 -0.00163 0.00000 0.01255 0.01165 3.04873 D81 -2.88004 0.00043 0.00000 0.03831 0.03820 -2.84183 D82 0.05352 -0.00035 0.00000 0.01730 0.01694 0.07047 D83 0.04371 0.00113 0.00000 0.08375 0.08200 0.12572 D84 -2.99298 -0.00121 0.00000 0.05658 0.05379 -2.93920 D85 0.00448 -0.00016 0.00000 -0.00882 -0.00789 -0.00340 D86 -3.04370 -0.00372 0.00000 -0.10016 -0.09849 3.14099 Item Value Threshold Converged? Maximum Force 0.042354 0.000450 NO RMS Force 0.006331 0.000300 NO Maximum Displacement 0.519645 0.001800 NO RMS Displacement 0.094467 0.001200 NO Predicted change in Energy=-1.215554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806537 0.497492 1.472871 2 6 0 -1.281581 1.250589 0.271209 3 6 0 -1.466963 -1.434796 0.063015 4 6 0 -1.254284 -0.951765 1.458009 5 1 0 0.315147 0.530860 1.550959 6 1 0 -1.179096 1.002742 2.404961 7 1 0 -0.533625 -1.596802 2.023265 8 1 0 -2.253691 -1.020375 1.978599 9 6 0 0.200056 0.707091 -1.149886 10 1 0 -0.292501 1.166537 -2.005353 11 6 0 0.358558 -0.653470 -0.965628 12 1 0 0.106292 -1.429818 -1.685079 13 1 0 -1.232999 -2.481831 -0.172710 14 1 0 -1.158374 2.344870 0.331874 15 6 0 -2.320863 -0.664736 -0.743666 16 1 0 -2.875257 -1.115708 -1.580270 17 6 0 -2.280617 0.717021 -0.568088 18 1 0 -2.859295 1.381539 -1.227545 19 6 0 1.369238 1.355642 -0.531017 20 6 0 1.462151 -0.821908 -0.012237 21 8 0 1.882717 2.451187 -0.612361 22 8 0 1.945199 -1.763387 0.582600 23 8 0 2.062189 0.417755 0.239990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495598 0.000000 3 C 2.481450 2.699816 0.000000 4 C 1.516919 2.501920 1.491497 0.000000 5 H 1.124893 2.169172 3.041989 2.161002 0.000000 6 H 1.123774 2.150541 3.392517 2.173124 1.784588 7 H 2.182541 3.425898 2.177142 1.120239 2.338896 8 H 2.157298 3.002908 2.111906 1.128953 3.031193 9 C 2.817094 2.123711 2.972837 3.415849 2.709034 10 H 3.579091 2.483561 3.524832 4.172182 3.663423 11 C 2.937420 2.800939 2.236314 2.926475 2.781677 12 H 3.810569 3.596920 2.351805 3.458136 3.789435 13 H 3.430185 3.759040 1.098447 2.236247 3.800539 14 H 2.199652 1.102866 3.801762 3.484994 2.635918 15 C 2.925234 2.403861 1.404589 2.463199 3.693683 16 H 4.025381 3.401050 2.187577 3.447546 4.763870 17 C 2.527176 1.409676 2.385506 2.818382 3.356039 18 H 3.505367 2.180044 3.396451 3.902892 4.303582 19 C 3.079933 2.771542 4.022867 4.020351 2.475075 20 C 3.015512 3.450167 2.993494 3.091522 2.364145 21 O 3.923927 3.497844 5.174684 5.070235 3.290119 22 O 3.670996 4.426413 3.467101 3.414933 2.976300 23 O 3.123450 3.446068 3.989759 3.789214 2.187142 6 7 8 9 10 6 H 0.000000 7 H 2.705541 0.000000 8 H 2.330137 1.814632 0.000000 9 C 3.824449 3.989373 4.335024 0.000000 10 H 4.501527 4.891211 4.949820 1.088819 0.000000 11 C 4.058113 3.258734 3.953091 1.382099 2.194842 12 H 4.929300 3.766855 4.377180 2.204904 2.646256 13 H 4.334690 2.468746 2.793885 3.630115 4.189713 14 H 2.469702 4.334501 3.903370 2.592927 2.756961 15 C 3.741385 3.423284 2.746218 2.898613 3.009928 16 H 4.821499 4.324368 3.613998 3.600747 3.472746 17 C 3.183395 3.888556 3.082999 2.548004 2.494072 18 H 4.020156 4.984679 4.051580 3.133774 2.690658 19 C 3.903653 4.343060 5.006919 1.473297 2.229530 20 C 4.018505 2.954125 4.220225 2.285818 3.317413 21 O 4.536179 5.401060 5.989547 2.482368 2.884844 22 O 4.553426 2.871905 4.486821 3.485727 4.504360 23 O 3.941476 3.738550 4.870092 2.341583 3.338683 11 12 13 14 15 11 C 0.000000 12 H 1.088102 0.000000 13 H 2.550426 2.277650 0.000000 14 H 3.602032 4.462707 4.853578 0.000000 15 C 2.688622 2.713428 2.193461 3.400867 0.000000 16 H 3.324005 2.999881 2.558228 4.310404 1.100289 17 C 3.000254 3.399106 3.389171 2.172384 1.393449 18 H 3.816338 4.111906 4.322400 2.500585 2.170551 19 C 2.290610 3.268896 4.650400 2.848153 4.212362 20 C 1.468075 2.237478 3.169373 4.124809 3.856279 21 O 3.476600 4.400978 5.851123 3.186082 5.234148 22 O 2.479185 2.938574 3.344787 5.154883 4.600576 23 O 2.345932 3.308315 4.408648 3.754230 4.620661 16 17 18 19 20 16 H 0.000000 17 C 2.176466 0.000000 18 H 2.522085 1.100607 0.000000 19 C 5.022374 3.705489 4.285594 0.000000 20 C 4.621489 4.084799 5.000705 2.240422 0.000000 21 O 6.024774 4.510281 4.899926 1.212639 3.354128 22 O 5.322997 5.033292 6.020827 3.361580 1.213899 23 O 5.481170 4.427472 5.225279 1.397951 1.400153 21 22 23 21 O 0.000000 22 O 4.381149 0.000000 23 O 2.212139 2.210984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758842 0.146028 1.552026 2 6 0 -0.897137 1.345340 0.669225 3 6 0 -1.833774 -0.951510 -0.396698 4 6 0 -1.603857 -1.020075 1.075375 5 1 0 0.314428 -0.184707 1.615996 6 1 0 -1.043354 0.418793 2.604414 7 1 0 -1.148642 -1.995070 1.386985 8 1 0 -2.619026 -0.946451 1.563787 9 6 0 0.473701 0.859907 -0.878454 10 1 0 0.205821 1.690914 -1.528987 11 6 0 0.216532 -0.470792 -1.149198 12 1 0 -0.190521 -0.867442 -2.077067 13 1 0 -1.894377 -1.890113 -0.964093 14 1 0 -0.468044 2.274632 1.079846 15 6 0 -2.360431 0.252101 -0.893511 16 1 0 -2.952112 0.275913 -1.820863 17 6 0 -1.936611 1.428885 -0.279299 18 1 0 -2.243157 2.408567 -0.676275 19 6 0 1.726523 0.898396 -0.104141 20 6 0 1.143505 -1.253758 -0.322803 21 8 0 2.539711 1.756629 0.165406 22 8 0 1.283954 -2.433797 -0.075150 23 8 0 2.054002 -0.396853 0.307384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750764 0.8517318 0.6661859 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 471.1141146460 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998649 -0.045445 0.006789 0.024285 Ang= -5.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.367765731025E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000231236 0.001710796 -0.000130624 2 6 -0.014273624 -0.000452217 -0.000573332 3 6 -0.006109387 0.006981698 -0.005889427 4 6 -0.001720860 -0.001062046 -0.002219659 5 1 -0.001617476 0.003161400 0.001868286 6 1 -0.002914810 0.000117989 -0.001098105 7 1 0.001167316 0.000325070 -0.001876434 8 1 0.001699920 -0.002066713 0.001059725 9 6 -0.010452924 0.024187805 -0.014916584 10 1 -0.002314780 0.004130746 -0.003022972 11 6 -0.012094010 -0.030839658 -0.005093679 12 1 -0.000138580 -0.003973988 -0.001882540 13 1 -0.003378589 -0.001145097 0.002203453 14 1 0.002712349 -0.000328764 -0.002756909 15 6 0.007792370 -0.011519364 0.005604960 16 1 0.000429532 0.000656803 0.001403250 17 6 0.008572220 0.008153163 0.005883149 18 1 -0.000442211 -0.000243783 0.001454797 19 6 0.003276407 0.010059494 0.002159924 20 6 0.005843275 -0.014285842 0.003760119 21 8 0.004802560 0.021067911 0.000370697 22 8 0.007483410 -0.016974922 0.009027647 23 8 0.011909124 0.002339520 0.004664260 ------------------------------------------------------------------- Cartesian Forces: Max 0.030839658 RMS 0.007926185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037191424 RMS 0.005676893 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07969 -0.00500 0.00707 0.00859 0.01053 Eigenvalues --- 0.01448 0.01830 0.02028 0.02198 0.02262 Eigenvalues --- 0.02714 0.03124 0.03196 0.03639 0.03851 Eigenvalues --- 0.04085 0.04949 0.05041 0.05147 0.05539 Eigenvalues --- 0.06842 0.06947 0.07402 0.07580 0.07793 Eigenvalues --- 0.08273 0.08388 0.08622 0.09377 0.10153 Eigenvalues --- 0.11811 0.12853 0.13097 0.14835 0.15531 Eigenvalues --- 0.15720 0.19608 0.22014 0.24880 0.25038 Eigenvalues --- 0.27370 0.28922 0.31167 0.31206 0.31225 Eigenvalues --- 0.31241 0.31339 0.31658 0.32237 0.33176 Eigenvalues --- 0.33434 0.33534 0.33824 0.33879 0.33968 Eigenvalues --- 0.34006 0.35315 0.43371 0.46880 0.51903 Eigenvalues --- 0.55102 0.94915 0.98316 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R11 1 0.55399 0.52503 -0.17249 0.14720 -0.13999 R15 D63 R7 D28 D3 1 -0.13770 0.13733 -0.13502 0.13471 -0.12599 RFO step: Lambda0=7.987153857D-05 Lambda=-1.27783961D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09657476 RMS(Int)= 0.00371817 Iteration 2 RMS(Cart)= 0.00486554 RMS(Int)= 0.00087078 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00087075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82627 -0.00092 0.00000 -0.00282 -0.00278 2.82349 R2 2.86656 0.00416 0.00000 0.00479 0.00513 2.87170 R3 2.12574 -0.00139 0.00000 -0.00153 -0.00153 2.12421 R4 2.12363 0.00011 0.00000 0.00162 0.00162 2.12525 R5 4.01323 0.00520 0.00000 0.04549 0.04500 4.05823 R6 2.08411 -0.00017 0.00000 0.00017 0.00017 2.08428 R7 2.66390 -0.01018 0.00000 -0.01802 -0.01763 2.64627 R8 2.81852 -0.00118 0.00000 -0.00129 -0.00110 2.81742 R9 4.22602 0.00170 0.00000 -0.05644 -0.05654 4.16948 R10 2.07576 -0.00010 0.00000 0.00251 0.00251 2.07827 R11 2.65429 -0.01044 0.00000 -0.01463 -0.01452 2.63977 R12 2.11695 -0.00038 0.00000 0.00153 0.00153 2.11848 R13 2.13341 -0.00089 0.00000 -0.00206 -0.00206 2.13136 R14 2.05757 0.00517 0.00000 0.00557 0.00557 2.06314 R15 2.61179 0.03719 0.00000 0.04915 0.04781 2.65960 R16 2.78413 0.02069 0.00000 0.02466 0.02435 2.80847 R17 2.05621 0.00411 0.00000 0.00663 0.00663 2.06285 R18 2.77426 0.02120 0.00000 0.03012 0.03006 2.80432 R19 2.07924 -0.00155 0.00000 -0.00163 -0.00163 2.07761 R20 2.63324 0.00807 0.00000 0.00514 0.00572 2.63896 R21 2.07985 -0.00079 0.00000 -0.00097 -0.00097 2.07888 R22 2.29156 0.02104 0.00000 0.01163 0.01163 2.30319 R23 2.64174 0.02168 0.00000 0.02128 0.02168 2.66342 R24 2.29394 0.02057 0.00000 0.01063 0.01063 2.30457 R25 2.64591 0.02245 0.00000 0.01817 0.01870 2.66461 A1 1.96000 0.00028 0.00000 0.01269 0.01034 1.97034 A2 1.93645 -0.00067 0.00000 -0.00688 -0.00649 1.92996 A3 1.91211 -0.00102 0.00000 -0.01490 -0.01398 1.89812 A4 1.90006 0.00143 0.00000 0.00775 0.00827 1.90833 A5 1.91752 -0.00004 0.00000 -0.00487 -0.00389 1.91363 A6 1.83347 0.00000 0.00000 0.00573 0.00531 1.83878 A7 1.75909 0.00347 0.00000 -0.01105 -0.01246 1.74663 A8 2.00418 0.00051 0.00000 0.00372 0.00400 2.00818 A9 2.10933 -0.00250 0.00000 -0.00202 -0.00263 2.10671 A10 1.78523 -0.00262 0.00000 -0.02808 -0.02705 1.75818 A11 1.56996 -0.00076 0.00000 0.01817 0.01808 1.58804 A12 2.08000 0.00189 0.00000 0.00732 0.00760 2.08759 A13 1.77283 0.00238 0.00000 0.00015 -0.00072 1.77211 A14 2.07036 0.00136 0.00000 -0.01778 -0.01729 2.05307 A15 2.03342 -0.00317 0.00000 0.01530 0.01447 2.04789 A16 1.63128 -0.00201 0.00000 0.01950 0.02040 1.65168 A17 1.61135 0.00137 0.00000 0.00704 0.00666 1.61802 A18 2.12801 0.00128 0.00000 -0.00680 -0.00670 2.12131 A19 1.93978 0.00199 0.00000 0.02276 0.02003 1.95980 A20 1.93402 0.00128 0.00000 -0.00293 -0.00226 1.93176 A21 1.89109 -0.00178 0.00000 0.00138 0.00231 1.89340 A22 1.95756 -0.00139 0.00000 -0.01422 -0.01312 1.94444 A23 1.86020 -0.00041 0.00000 -0.00132 -0.00095 1.85924 A24 1.87740 0.00013 0.00000 -0.00611 -0.00658 1.87082 A25 1.67312 -0.00131 0.00000 -0.04400 -0.04311 1.63001 A26 1.81597 -0.00270 0.00000 0.02083 0.01758 1.83356 A27 1.73140 0.00233 0.00000 -0.00717 -0.00522 1.72618 A28 2.17976 0.00136 0.00000 0.01019 0.01121 2.19097 A29 2.09819 -0.00057 0.00000 0.00290 0.00243 2.10062 A30 1.86119 0.00027 0.00000 0.00599 0.00500 1.86619 A31 1.88772 -0.00472 0.00000 0.00722 0.00419 1.89191 A32 1.43599 0.00182 0.00000 0.04203 0.04325 1.47924 A33 1.84922 0.00300 0.00000 -0.03872 -0.03713 1.81209 A34 2.19893 0.00081 0.00000 0.00057 0.00062 2.19954 A35 1.86057 0.00140 0.00000 0.00463 0.00421 1.86478 A36 2.11977 -0.00239 0.00000 -0.01335 -0.01312 2.10665 A37 2.11565 -0.00122 0.00000 -0.00365 -0.00329 2.11235 A38 2.04173 0.00254 0.00000 0.00998 0.00917 2.05090 A39 2.11389 -0.00106 0.00000 -0.00571 -0.00532 2.10857 A40 2.06101 0.00179 0.00000 0.00416 0.00341 2.06442 A41 2.09535 -0.00096 0.00000 0.00273 0.00303 2.09838 A42 2.10369 -0.00037 0.00000 -0.00179 -0.00169 2.10200 A43 2.35400 0.00000 0.00000 -0.00006 0.00041 2.35440 A44 1.90679 -0.00548 0.00000 -0.00404 -0.00546 1.90133 A45 2.01886 0.00542 0.00000 0.00648 0.00707 2.02593 A46 2.35512 0.00166 0.00000 -0.00066 -0.00028 2.35484 A47 1.91512 -0.00685 0.00000 -0.00943 -0.01027 1.90485 A48 2.01294 0.00519 0.00000 0.01004 0.01040 2.02333 A49 1.85690 0.01126 0.00000 0.02297 0.02241 1.87931 D1 -1.44264 -0.00021 0.00000 0.07090 0.07199 -1.37064 D2 2.93677 0.00071 0.00000 0.10826 0.10871 3.04548 D3 0.24125 0.00040 0.00000 0.08518 0.08512 0.32637 D4 0.68823 0.00136 0.00000 0.08493 0.08534 0.77357 D5 -1.21554 0.00228 0.00000 0.12229 0.12206 -1.09349 D6 2.37212 0.00196 0.00000 0.09921 0.09847 2.47059 D7 2.70471 0.00037 0.00000 0.07908 0.07993 2.78464 D8 0.80093 0.00129 0.00000 0.11644 0.11665 0.91758 D9 -1.89459 0.00097 0.00000 0.09336 0.09306 -1.80153 D10 0.46696 -0.00046 0.00000 -0.12259 -0.12309 0.34387 D11 2.65601 0.00016 0.00000 -0.12643 -0.12704 2.52897 D12 -1.57131 -0.00002 0.00000 -0.13472 -0.13493 -1.70624 D13 -1.68446 -0.00082 0.00000 -0.12795 -0.12790 -1.81236 D14 0.50459 -0.00020 0.00000 -0.13179 -0.13185 0.37274 D15 2.56046 -0.00038 0.00000 -0.14008 -0.13974 2.42072 D16 2.59973 -0.00160 0.00000 -0.13644 -0.13671 2.46302 D17 -1.49440 -0.00097 0.00000 -0.14028 -0.14067 -1.63507 D18 0.56146 -0.00115 0.00000 -0.14856 -0.14855 0.41291 D19 3.00674 0.00030 0.00000 0.10944 0.10834 3.11508 D20 0.76919 0.00023 0.00000 0.10915 0.10784 0.87703 D21 -1.14804 -0.00011 0.00000 0.09964 0.09961 -1.04843 D22 -1.20611 0.00120 0.00000 0.10012 0.09986 -1.10625 D23 2.83952 0.00113 0.00000 0.09983 0.09936 2.93888 D24 0.92229 0.00079 0.00000 0.09032 0.09112 1.01342 D25 0.88681 0.00263 0.00000 0.10873 0.10856 0.99537 D26 -1.35074 0.00256 0.00000 0.10845 0.10806 -1.24268 D27 3.01521 0.00222 0.00000 0.09893 0.09983 3.11504 D28 -0.58749 0.00074 0.00000 0.00242 0.00264 -0.58486 D29 2.78226 -0.00140 0.00000 -0.02213 -0.02161 2.76065 D30 1.20260 0.00401 0.00000 0.00031 -0.00128 1.20133 D31 -1.71083 0.00187 0.00000 -0.02423 -0.02552 -1.73635 D32 3.01911 0.00081 0.00000 -0.02061 -0.02096 2.99815 D33 0.10568 -0.00133 0.00000 -0.04515 -0.04520 0.06047 D34 0.79079 0.00418 0.00000 0.10767 0.10671 0.89750 D35 -1.38506 0.00201 0.00000 0.10486 0.10442 -1.28064 D36 2.84787 0.00287 0.00000 0.12086 0.11996 2.96783 D37 2.54468 0.00364 0.00000 0.12527 0.12488 2.66956 D38 0.36884 0.00148 0.00000 0.12247 0.12259 0.49142 D39 -1.68142 0.00234 0.00000 0.13846 0.13813 -1.54329 D40 -0.92896 0.00222 0.00000 0.09516 0.09525 -0.83371 D41 -3.10480 0.00006 0.00000 0.09235 0.09296 -3.01184 D42 1.12813 0.00092 0.00000 0.10835 0.10850 1.23663 D43 -1.30970 0.00222 0.00000 0.07790 0.07930 -1.23039 D44 2.78444 0.00112 0.00000 0.06396 0.06416 2.84860 D45 0.67973 0.00311 0.00000 0.06770 0.06820 0.74793 D46 2.87645 0.00090 0.00000 0.09102 0.09179 2.96824 D47 0.68741 -0.00020 0.00000 0.07708 0.07665 0.76405 D48 -1.41731 0.00180 0.00000 0.08082 0.08069 -1.33662 D49 0.74388 -0.00035 0.00000 0.09549 0.09584 0.83972 D50 -1.44516 -0.00145 0.00000 0.08155 0.08070 -1.36447 D51 2.73331 0.00055 0.00000 0.08529 0.08474 2.81805 D52 -2.67770 0.00106 0.00000 -0.00019 -0.00078 -2.67848 D53 0.62740 -0.00060 0.00000 -0.00396 -0.00417 0.62323 D54 1.78753 -0.00181 0.00000 -0.00662 -0.00606 1.78147 D55 -1.19056 -0.00348 0.00000 -0.01039 -0.00944 -1.20001 D56 0.12002 -0.00043 0.00000 -0.03342 -0.03357 0.08644 D57 -2.85807 -0.00209 0.00000 -0.03719 -0.03696 -2.89503 D58 0.35740 -0.00126 0.00000 -0.11740 -0.11834 0.23906 D59 1.99163 -0.00214 0.00000 -0.05751 -0.05871 1.93292 D60 -1.62450 -0.00319 0.00000 -0.07844 -0.07961 -1.70411 D61 -1.52109 0.00198 0.00000 -0.08151 -0.08134 -1.60243 D62 0.11313 0.00111 0.00000 -0.02162 -0.02171 0.09143 D63 2.78019 0.00006 0.00000 -0.04255 -0.04261 2.73759 D64 2.17760 0.00038 0.00000 -0.11551 -0.11572 2.06188 D65 -2.47136 -0.00050 0.00000 -0.05561 -0.05608 -2.52745 D66 0.19570 -0.00155 0.00000 -0.07654 -0.07698 0.11871 D67 -1.56547 0.00121 0.00000 0.14521 0.14297 -1.42250 D68 1.67371 0.00180 0.00000 0.11205 0.10915 1.78286 D69 0.22110 0.00095 0.00000 0.08900 0.08907 0.31017 D70 -2.82291 0.00154 0.00000 0.05584 0.05525 -2.76766 D71 2.83693 0.00319 0.00000 0.12381 0.12461 2.96154 D72 -0.20708 0.00378 0.00000 0.09065 0.09079 -0.11629 D73 1.00359 0.00308 0.00000 0.03285 0.03487 1.03846 D74 -2.13442 0.00408 0.00000 0.04993 0.05226 -2.08216 D75 3.01165 -0.00027 0.00000 0.02525 0.02458 3.03623 D76 -0.12636 0.00073 0.00000 0.04233 0.04197 -0.08439 D77 -0.57820 -0.00026 0.00000 0.00978 0.00923 -0.56897 D78 2.56698 0.00073 0.00000 0.02686 0.02662 2.59360 D79 0.13643 -0.00043 0.00000 -0.04219 -0.04248 0.09396 D80 3.04873 0.00164 0.00000 -0.01691 -0.01754 3.03120 D81 -2.84183 -0.00208 0.00000 -0.04616 -0.04605 -2.88789 D82 0.07047 -0.00001 0.00000 -0.02088 -0.02111 0.04935 D83 0.12572 -0.00242 0.00000 -0.06166 -0.06277 0.06295 D84 -2.93920 -0.00175 0.00000 -0.08744 -0.08917 -3.02837 D85 -0.00340 0.00142 0.00000 0.01398 0.01468 0.01127 D86 3.14099 0.00221 0.00000 0.02737 0.02838 -3.11381 Item Value Threshold Converged? Maximum Force 0.037191 0.000450 NO RMS Force 0.005677 0.000300 NO Maximum Displacement 0.504961 0.001800 NO RMS Displacement 0.096620 0.001200 NO Predicted change in Energy=-1.034702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858012 0.585366 1.462576 2 6 0 -1.329045 1.285380 0.229482 3 6 0 -1.435833 -1.416072 0.080165 4 6 0 -1.170983 -0.901669 1.454235 5 1 0 0.247623 0.732291 1.602387 6 1 0 -1.338093 1.067728 2.357923 7 1 0 -0.353896 -1.481072 1.957639 8 1 0 -2.114727 -1.071781 2.047942 9 6 0 0.224934 0.719576 -1.140508 10 1 0 -0.232367 1.248548 -1.978968 11 6 0 0.331495 -0.678198 -1.015407 12 1 0 0.046404 -1.413884 -1.769796 13 1 0 -1.225505 -2.477488 -0.116463 14 1 0 -1.205920 2.381402 0.238576 15 6 0 -2.318533 -0.685757 -0.719104 16 1 0 -2.891690 -1.172382 -1.521240 17 6 0 -2.300730 0.705095 -0.595183 18 1 0 -2.898915 1.332618 -1.272383 19 6 0 1.387395 1.307834 -0.425406 20 6 0 1.459401 -0.942162 -0.087857 21 8 0 1.873805 2.422474 -0.345147 22 8 0 1.926868 -1.938243 0.438008 23 8 0 2.082191 0.279124 0.242040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494127 0.000000 3 C 2.500139 2.707682 0.000000 4 C 1.519636 2.511610 1.490914 0.000000 5 H 1.124083 2.162559 3.125164 2.168921 0.000000 6 H 1.124632 2.139560 3.371498 2.173270 1.788253 7 H 2.183893 3.404512 2.167885 1.121052 2.320993 8 H 2.160584 3.079010 2.109877 1.127865 3.005644 9 C 2.822557 2.147524 2.968027 3.362991 2.743018 10 H 3.560263 2.466032 3.576109 4.158282 3.650071 11 C 3.025214 2.857058 2.206396 2.899398 2.974788 12 H 3.906815 3.629739 2.370525 3.484074 4.002272 13 H 3.465471 3.780155 1.099774 2.225594 3.927752 14 H 2.201128 1.102953 3.807724 3.501086 2.586955 15 C 2.916952 2.400893 1.396907 2.467162 3.739698 16 H 4.016054 3.398159 2.177935 3.447835 4.820800 17 C 2.515978 1.400348 2.388198 2.838684 3.365139 18 H 3.493376 2.173090 3.394892 3.925841 4.304114 19 C 3.021305 2.794356 3.955488 3.867848 2.396304 20 C 3.179243 3.583026 2.938572 3.049362 2.670042 21 O 3.755749 3.446945 5.086161 4.853703 3.048619 22 O 3.895369 4.586524 3.421765 3.421094 3.362648 23 O 3.198169 3.556577 3.908501 3.666992 2.328421 6 7 8 9 10 6 H 0.000000 7 H 2.761387 0.000000 8 H 2.297118 1.810027 0.000000 9 C 3.847503 3.844010 4.341565 0.000000 10 H 4.479280 4.791917 5.014301 1.091765 0.000000 11 C 4.149113 3.154896 3.939926 1.407401 2.226823 12 H 5.011317 3.749471 4.400301 2.231486 2.685146 13 H 4.324791 2.460578 2.729721 3.657001 4.282358 14 H 2.496966 4.312752 4.003026 2.590537 2.673699 15 C 3.674789 3.414276 2.801268 2.936285 3.111411 16 H 4.741272 4.317208 3.654156 3.665762 3.625247 17 C 3.127140 3.884120 3.190297 2.583906 2.547219 18 H 3.960487 4.982672 4.173805 3.186165 2.759856 19 C 3.902929 4.060664 4.903557 1.486180 2.245150 20 C 4.224627 2.786131 4.165672 2.322360 3.352251 21 O 4.411147 5.050064 5.817653 2.500247 2.912634 22 O 4.835485 2.778519 4.435892 3.528781 4.545295 23 O 4.098439 3.460649 4.764488 2.356870 3.351095 11 12 13 14 15 11 C 0.000000 12 H 1.091611 0.000000 13 H 2.543579 2.341477 0.000000 14 H 3.646542 4.472815 4.871883 0.000000 15 C 2.666552 2.688317 2.183618 3.400371 0.000000 16 H 3.299850 2.958463 2.540250 4.309078 1.099425 17 C 3.003114 3.373251 3.393245 2.168817 1.396475 18 H 3.813786 4.057782 4.318953 2.499836 2.171819 19 C 2.325371 3.318643 4.609919 2.884216 4.218360 20 C 1.483980 2.246776 3.093018 4.272771 3.838880 21 O 3.527341 4.481815 5.802382 3.134825 5.232269 22 O 2.499068 2.947117 3.245871 5.339801 4.575047 23 O 2.358510 3.325385 4.320680 3.902724 4.606643 16 17 18 19 20 16 H 0.000000 17 C 2.175255 0.000000 18 H 2.517341 1.100096 0.000000 19 C 5.065856 3.740906 4.369260 0.000000 20 C 4.586893 4.136353 5.056940 2.276314 0.000000 21 O 6.084088 4.520913 4.982611 1.218794 3.399809 22 O 5.257727 5.091886 6.075537 3.401990 1.219523 23 O 5.473163 4.482453 5.311755 1.409422 1.410048 21 22 23 21 O 0.000000 22 O 4.430801 0.000000 23 O 2.232076 2.231422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777102 0.390970 1.546840 2 6 0 -1.030542 1.416381 0.490092 3 6 0 -1.712050 -1.104657 -0.225071 4 6 0 -1.403440 -0.955886 1.225947 5 1 0 0.326841 0.258260 1.711946 6 1 0 -1.180767 0.772230 2.524845 7 1 0 -0.754059 -1.792291 1.594033 8 1 0 -2.387010 -1.032176 1.772617 9 6 0 0.423550 0.816433 -0.971939 10 1 0 0.129036 1.594423 -1.679007 11 6 0 0.219783 -0.565402 -1.144534 12 1 0 -0.183873 -1.048373 -2.036395 13 1 0 -1.727635 -2.122423 -0.641500 14 1 0 -0.673929 2.432209 0.729733 15 6 0 -2.379688 -0.048931 -0.850411 16 1 0 -3.008353 -0.221062 -1.735785 17 6 0 -2.067158 1.247542 -0.436134 18 1 0 -2.484927 2.117336 -0.964469 19 6 0 1.652819 0.973357 -0.151570 20 6 0 1.221707 -1.257085 -0.296054 21 8 0 2.364632 1.912106 0.160728 22 8 0 1.439018 -2.418205 0.006956 23 8 0 2.078525 -0.298209 0.282440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391348 0.8604703 0.6662262 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 469.8899066567 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998376 0.045663 -0.004935 -0.033714 Ang= 6.53 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) = -0.458446110696E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169266 0.000757870 -0.000739665 2 6 -0.006093021 -0.000109724 0.001534668 3 6 -0.000465012 0.003190119 -0.001386840 4 6 -0.000896061 -0.000452937 -0.001255926 5 1 0.000031091 0.001250363 0.000161965 6 1 -0.001965350 -0.000371600 -0.000820226 7 1 0.001225445 0.000537015 -0.001456623 8 1 0.001143950 -0.001423867 0.000868456 9 6 0.000360166 0.001362147 -0.001898430 10 1 -0.000207229 0.001171979 -0.000514660 11 6 -0.003276350 -0.003219506 -0.000998926 12 1 0.000338772 -0.000526064 -0.000628785 13 1 -0.002204562 -0.000807359 0.001644243 14 1 0.002124829 -0.000375439 -0.001874165 15 6 0.002434345 -0.003095312 0.001215058 16 1 0.000041283 0.000478339 0.000305754 17 6 0.003287714 0.002466885 0.001623691 18 1 -0.000404050 -0.000229781 0.000627942 19 6 0.002341346 -0.000460482 -0.000311649 20 6 -0.000439536 -0.001530001 0.001853391 21 8 -0.000649478 0.003467653 0.002011519 22 8 0.001715851 -0.002396180 0.000400957 23 8 0.001386592 0.000315883 -0.000361750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006093021 RMS 0.001672672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003609163 RMS 0.000927538 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07948 -0.00444 0.00244 0.00870 0.01047 Eigenvalues --- 0.01116 0.01826 0.02017 0.02197 0.02243 Eigenvalues --- 0.02742 0.03061 0.03143 0.03520 0.03748 Eigenvalues --- 0.04079 0.04916 0.05007 0.05151 0.05444 Eigenvalues --- 0.06831 0.07020 0.07459 0.07522 0.07970 Eigenvalues --- 0.08450 0.08525 0.08757 0.09565 0.10205 Eigenvalues --- 0.11835 0.12877 0.13024 0.14849 0.15537 Eigenvalues --- 0.15741 0.19800 0.22190 0.24939 0.25038 Eigenvalues --- 0.27354 0.29155 0.31185 0.31210 0.31228 Eigenvalues --- 0.31245 0.31391 0.31682 0.32365 0.33176 Eigenvalues --- 0.33434 0.33539 0.33838 0.33884 0.33968 Eigenvalues --- 0.34005 0.35482 0.43443 0.46866 0.52713 Eigenvalues --- 0.56051 0.94916 0.98968 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R15 1 0.55545 0.52931 -0.16876 0.14294 -0.14221 D63 R11 R7 D28 D3 1 0.14144 -0.13825 -0.13401 0.13288 -0.12338 RFO step: Lambda0=3.196099870D-05 Lambda=-5.06117119D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.05053449 RMS(Int)= 0.00258126 Iteration 2 RMS(Cart)= 0.00231561 RMS(Int)= 0.00126122 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00126121 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82349 -0.00180 0.00000 -0.01830 -0.01727 2.80622 R2 2.87170 0.00066 0.00000 0.01871 0.01934 2.89104 R3 2.12421 0.00021 0.00000 0.00602 0.00602 2.13023 R4 2.12525 0.00003 0.00000 0.00213 0.00213 2.12738 R5 4.05823 0.00105 0.00000 0.15841 0.15857 4.21681 R6 2.08428 -0.00015 0.00000 -0.00233 -0.00233 2.08195 R7 2.64627 -0.00347 0.00000 -0.02160 -0.02162 2.62465 R8 2.81742 -0.00156 0.00000 -0.00727 -0.00777 2.80965 R9 4.16948 0.00003 0.00000 -0.15597 -0.15627 4.01322 R10 2.07827 0.00006 0.00000 0.00375 0.00375 2.08202 R11 2.63977 -0.00280 0.00000 0.00346 0.00320 2.64298 R12 2.11848 -0.00004 0.00000 0.00317 0.00317 2.12165 R13 2.13136 -0.00029 0.00000 -0.00193 -0.00193 2.12942 R14 2.06314 0.00105 0.00000 0.00301 0.00301 2.06614 R15 2.65960 0.00361 0.00000 0.02020 0.02015 2.67975 R16 2.80847 0.00295 0.00000 0.00001 -0.00048 2.80800 R17 2.06285 0.00070 0.00000 0.00672 0.00672 2.06957 R18 2.80432 0.00290 0.00000 0.02821 0.02894 2.83326 R19 2.07761 -0.00046 0.00000 -0.00104 -0.00104 2.07657 R20 2.63896 0.00192 0.00000 0.00178 0.00149 2.64045 R21 2.07888 -0.00030 0.00000 0.00089 0.00089 2.07977 R22 2.30319 0.00304 0.00000 0.01085 0.01085 2.31403 R23 2.66342 0.00206 0.00000 0.01637 0.01565 2.67907 R24 2.30457 0.00279 0.00000 0.00935 0.00935 2.31392 R25 2.66461 0.00254 0.00000 0.00429 0.00431 2.66892 A1 1.97034 0.00047 0.00000 0.00610 0.00741 1.97775 A2 1.92996 -0.00089 0.00000 -0.03177 -0.03216 1.89780 A3 1.89812 -0.00033 0.00000 -0.00456 -0.00497 1.89315 A4 1.90833 0.00054 0.00000 0.01920 0.01897 1.92730 A5 1.91363 -0.00026 0.00000 -0.00257 -0.00308 1.91055 A6 1.83878 0.00047 0.00000 0.01404 0.01404 1.85282 A7 1.74663 -0.00053 0.00000 -0.04371 -0.04304 1.70359 A8 2.00818 0.00023 0.00000 0.02236 0.01744 2.02562 A9 2.10671 -0.00034 0.00000 0.01276 0.00993 2.11663 A10 1.75818 -0.00072 0.00000 -0.06935 -0.06855 1.68963 A11 1.58804 0.00042 0.00000 -0.03634 -0.03611 1.55193 A12 2.08759 0.00045 0.00000 0.02806 0.02327 2.11087 A13 1.77211 -0.00026 0.00000 -0.00437 -0.00528 1.76682 A14 2.05307 -0.00015 0.00000 -0.01704 -0.01762 2.03545 A15 2.04789 -0.00034 0.00000 0.00096 -0.00042 2.04747 A16 1.65168 0.00025 0.00000 0.05290 0.05350 1.70518 A17 1.61802 0.00050 0.00000 0.04578 0.04683 1.66484 A18 2.12131 0.00032 0.00000 -0.01942 -0.02267 2.09864 A19 1.95980 0.00011 0.00000 0.00217 0.00189 1.96170 A20 1.93176 0.00042 0.00000 -0.00852 -0.00835 1.92341 A21 1.89340 -0.00018 0.00000 0.01940 0.01923 1.91263 A22 1.94444 -0.00042 0.00000 -0.01235 -0.01237 1.93207 A23 1.85924 0.00005 0.00000 0.00347 0.00340 1.86265 A24 1.87082 -0.00001 0.00000 -0.00283 -0.00281 1.86801 A25 1.63001 -0.00040 0.00000 -0.05685 -0.05599 1.57402 A26 1.83356 -0.00022 0.00000 0.00702 0.00630 1.83986 A27 1.72618 -0.00008 0.00000 -0.01091 -0.01103 1.71514 A28 2.19097 0.00024 0.00000 0.00636 0.00524 2.19621 A29 2.10062 0.00008 0.00000 0.02168 0.01989 2.12050 A30 1.86619 0.00007 0.00000 0.00675 0.00732 1.87351 A31 1.89191 -0.00051 0.00000 -0.00960 -0.01066 1.88125 A32 1.47924 0.00078 0.00000 0.09309 0.09402 1.57326 A33 1.81209 -0.00011 0.00000 -0.00249 -0.00254 1.80955 A34 2.19954 0.00002 0.00000 -0.01402 -0.01592 2.18363 A35 1.86478 0.00022 0.00000 -0.00993 -0.00942 1.85535 A36 2.10665 -0.00037 0.00000 -0.02048 -0.02329 2.08336 A37 2.11235 0.00012 0.00000 -0.00907 -0.00944 2.10291 A38 2.05090 0.00036 0.00000 0.01101 0.01182 2.06273 A39 2.10857 -0.00045 0.00000 -0.00039 -0.00089 2.10768 A40 2.06442 0.00033 0.00000 0.00024 0.00107 2.06550 A41 2.09838 0.00006 0.00000 -0.00183 -0.00258 2.09580 A42 2.10200 -0.00028 0.00000 0.00784 0.00718 2.10918 A43 2.35440 -0.00019 0.00000 0.00850 0.00492 2.35932 A44 1.90133 -0.00070 0.00000 -0.00402 -0.00581 1.89552 A45 2.02593 0.00092 0.00000 0.00290 -0.00070 2.02524 A46 2.35484 0.00049 0.00000 -0.00241 -0.00933 2.34552 A47 1.90485 -0.00093 0.00000 -0.00225 -0.00460 1.90025 A48 2.02333 0.00045 0.00000 0.00792 0.00086 2.02419 A49 1.87931 0.00144 0.00000 0.00551 0.00809 1.88740 D1 -1.37064 -0.00008 0.00000 0.06702 0.06679 -1.30386 D2 3.04548 0.00097 0.00000 0.16329 0.16325 -3.07445 D3 0.32637 0.00001 0.00000 -0.00015 -0.00053 0.32584 D4 0.77357 0.00030 0.00000 0.07274 0.07273 0.84630 D5 -1.09349 0.00135 0.00000 0.16902 0.16920 -0.92429 D6 2.47059 0.00039 0.00000 0.00558 0.00541 2.47600 D7 2.78464 0.00018 0.00000 0.06947 0.06935 2.85398 D8 0.91758 0.00123 0.00000 0.16574 0.16581 1.08339 D9 -1.80153 0.00027 0.00000 0.00230 0.00203 -1.79950 D10 0.34387 -0.00045 0.00000 -0.02921 -0.02915 0.31471 D11 2.52897 -0.00060 0.00000 -0.05037 -0.05025 2.47872 D12 -1.70624 -0.00047 0.00000 -0.04708 -0.04700 -1.75325 D13 -1.81236 -0.00004 0.00000 -0.00663 -0.00676 -1.81912 D14 0.37274 -0.00018 0.00000 -0.02780 -0.02786 0.34489 D15 2.42072 -0.00006 0.00000 -0.02450 -0.02461 2.39611 D16 2.46302 -0.00075 0.00000 -0.03274 -0.03272 2.43030 D17 -1.63507 -0.00089 0.00000 -0.05390 -0.05382 -1.68888 D18 0.41291 -0.00077 0.00000 -0.05061 -0.05057 0.36234 D19 3.11508 0.00056 0.00000 -0.03111 -0.03151 3.08357 D20 0.87703 0.00052 0.00000 -0.01785 -0.01802 0.85901 D21 -1.04843 0.00054 0.00000 -0.02318 -0.02367 -1.07210 D22 -1.10625 0.00042 0.00000 -0.04192 -0.04197 -1.14823 D23 2.93888 0.00039 0.00000 -0.02866 -0.02848 2.91040 D24 1.01342 0.00040 0.00000 -0.03399 -0.03413 0.97928 D25 0.99537 0.00088 0.00000 -0.03059 -0.03099 0.96438 D26 -1.24268 0.00085 0.00000 -0.01733 -0.01750 -1.26018 D27 3.11504 0.00086 0.00000 -0.02266 -0.02315 3.09189 D28 -0.58486 0.00061 0.00000 0.03722 0.03719 -0.54767 D29 2.76065 0.00008 0.00000 0.00207 0.00245 2.76310 D30 1.20133 0.00020 0.00000 -0.03437 -0.03422 1.16711 D31 -1.73635 -0.00034 0.00000 -0.06952 -0.06896 -1.80531 D32 2.99815 -0.00033 0.00000 -0.13197 -0.13296 2.86519 D33 0.06047 -0.00086 0.00000 -0.16712 -0.16770 -0.10723 D34 0.89750 0.00132 0.00000 0.09227 0.09277 0.99026 D35 -1.28064 0.00099 0.00000 0.11142 0.11171 -1.16893 D36 2.96783 0.00120 0.00000 0.11929 0.11957 3.08741 D37 2.66956 0.00141 0.00000 0.14638 0.14660 2.81616 D38 0.49142 0.00109 0.00000 0.16553 0.16554 0.65697 D39 -1.54329 0.00129 0.00000 0.17340 0.17340 -1.36989 D40 -0.83371 0.00097 0.00000 0.04120 0.04129 -0.79241 D41 -3.01184 0.00065 0.00000 0.06035 0.06024 -2.95160 D42 1.23663 0.00086 0.00000 0.06822 0.06810 1.30473 D43 -1.23039 0.00027 0.00000 -0.04927 -0.04856 -1.27895 D44 2.84860 0.00005 0.00000 -0.06528 -0.06475 2.78385 D45 0.74793 0.00025 0.00000 -0.06562 -0.06464 0.68329 D46 2.96824 0.00041 0.00000 -0.04543 -0.04445 2.92379 D47 0.76405 0.00019 0.00000 -0.06143 -0.06065 0.70341 D48 -1.33662 0.00039 0.00000 -0.06178 -0.06054 -1.39715 D49 0.83972 0.00000 0.00000 -0.03718 -0.03740 0.80232 D50 -1.36447 -0.00022 0.00000 -0.05319 -0.05360 -1.41806 D51 2.81805 -0.00001 0.00000 -0.05353 -0.05349 2.76456 D52 -2.67848 0.00001 0.00000 0.00905 0.00889 -2.66959 D53 0.62323 -0.00021 0.00000 -0.00182 -0.00192 0.62131 D54 1.78147 0.00009 0.00000 -0.01114 -0.01092 1.77056 D55 -1.20001 -0.00013 0.00000 -0.02201 -0.02172 -1.22173 D56 0.08644 -0.00056 0.00000 -0.09973 -0.09905 -0.01261 D57 -2.89503 -0.00078 0.00000 -0.11060 -0.10986 -3.00489 D58 0.23906 -0.00066 0.00000 0.02240 0.02280 0.26186 D59 1.93292 -0.00003 0.00000 0.13073 0.13054 2.06346 D60 -1.70411 -0.00040 0.00000 0.03434 0.03481 -1.66930 D61 -1.60243 -0.00007 0.00000 0.08857 0.08882 -1.51361 D62 0.09143 0.00056 0.00000 0.19691 0.19656 0.28798 D63 2.73759 0.00019 0.00000 0.10052 0.10083 2.83841 D64 2.06188 -0.00081 0.00000 0.01545 0.01566 2.07754 D65 -2.52745 -0.00018 0.00000 0.12378 0.12340 -2.40405 D66 0.11871 -0.00055 0.00000 0.02739 0.02767 0.14638 D67 -1.42250 0.00122 0.00000 0.13103 0.13077 -1.29173 D68 1.78286 0.00056 0.00000 -0.02388 -0.02440 1.75847 D69 0.31017 0.00072 0.00000 0.06235 0.06192 0.37208 D70 -2.76766 0.00006 0.00000 -0.09256 -0.09325 -2.86091 D71 2.96154 0.00147 0.00000 0.12573 0.12619 3.08773 D72 -0.11629 0.00081 0.00000 -0.02918 -0.02897 -0.14526 D73 1.03846 0.00101 0.00000 0.20852 0.20832 1.24678 D74 -2.08216 0.00076 0.00000 -0.00082 -0.00021 -2.08237 D75 3.03623 0.00048 0.00000 0.19259 0.19153 -3.05543 D76 -0.08439 0.00023 0.00000 -0.01674 -0.01699 -0.10138 D77 -0.56897 0.00025 0.00000 0.10440 0.10461 -0.46436 D78 2.59360 0.00000 0.00000 -0.10493 -0.10391 2.48969 D79 0.09396 -0.00035 0.00000 -0.03521 -0.03475 0.05921 D80 3.03120 0.00023 0.00000 -0.00116 -0.00092 3.03028 D81 -2.88789 -0.00062 0.00000 -0.04522 -0.04476 -2.93265 D82 0.04935 -0.00005 0.00000 -0.01116 -0.01093 0.03842 D83 0.06295 -0.00063 0.00000 0.01797 0.01749 0.08044 D84 -3.02837 -0.00112 0.00000 -0.10447 -0.10445 -3.13282 D85 0.01127 0.00026 0.00000 -0.00078 -0.00026 0.01101 D86 -3.11381 0.00006 0.00000 -0.16547 -0.16554 3.00384 Item Value Threshold Converged? Maximum Force 0.003609 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.178678 0.001800 NO RMS Displacement 0.050597 0.001200 NO Predicted change in Energy=-4.041887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881323 0.613016 1.462694 2 6 0 -1.377070 1.323811 0.256794 3 6 0 -1.413433 -1.386080 0.046742 4 6 0 -1.130940 -0.895797 1.421661 5 1 0 0.219058 0.826628 1.582118 6 1 0 -1.385816 1.052255 2.368174 7 1 0 -0.259344 -1.445274 1.867662 8 1 0 -2.034097 -1.146393 2.047187 9 6 0 0.227121 0.672012 -1.150703 10 1 0 -0.277273 1.189854 -1.970981 11 6 0 0.321606 -0.733706 -0.989674 12 1 0 0.132654 -1.471962 -1.776227 13 1 0 -1.291237 -2.467209 -0.126736 14 1 0 -1.162268 2.403323 0.208782 15 6 0 -2.314087 -0.646003 -0.726046 16 1 0 -2.898403 -1.132143 -1.519624 17 6 0 -2.316122 0.744289 -0.586651 18 1 0 -2.930511 1.376580 -1.245422 19 6 0 1.387580 1.277455 -0.447314 20 6 0 1.430674 -0.971442 -0.009197 21 8 0 1.820617 2.414005 -0.305133 22 8 0 1.985625 -1.970400 0.430628 23 8 0 2.052854 0.261908 0.284776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484989 0.000000 3 C 2.506880 2.718263 0.000000 4 C 1.529873 2.518761 1.486803 0.000000 5 H 1.127267 2.133378 3.149363 2.194308 0.000000 6 H 1.125761 2.128790 3.366792 2.180769 1.801226 7 H 2.188016 3.392940 2.156659 1.122730 2.339218 8 H 2.183126 3.120753 2.108188 1.126842 3.030809 9 C 2.839361 2.231438 2.891545 3.304454 2.737204 10 H 3.533800 2.488066 3.463740 4.072924 3.605938 11 C 3.045457 2.944921 2.123703 2.819699 3.009863 12 H 3.983201 3.772106 2.391856 3.486420 4.070561 13 H 3.490288 3.811338 1.101756 2.211915 4.006312 14 H 2.203729 1.101721 3.801173 3.515146 2.506009 15 C 2.903192 2.392518 1.398603 2.464727 3.730025 16 H 4.001051 3.391434 2.173274 3.439614 4.814161 17 C 2.505134 1.388907 2.398855 2.850939 3.337286 18 H 3.480818 2.161623 3.406391 3.938970 4.268163 19 C 3.039331 2.853280 3.896689 3.815631 2.384803 20 C 3.165802 3.636257 2.874718 2.935123 2.689489 21 O 3.697196 3.424834 5.002354 4.759023 2.940489 22 O 3.994820 4.710601 3.470216 3.442368 3.502863 23 O 3.181220 3.590654 3.845474 3.573421 2.316207 6 7 8 9 10 6 H 0.000000 7 H 2.785158 0.000000 8 H 2.314595 1.808676 0.000000 9 C 3.889556 3.718881 4.318125 0.000000 10 H 4.480632 4.656113 4.968918 1.093356 0.000000 11 C 4.168944 3.001366 3.865511 1.418062 2.240915 12 H 5.084632 3.665010 4.406733 2.235359 2.700228 13 H 4.315107 2.467140 2.649970 3.634368 4.219416 14 H 2.557016 4.287056 4.091491 2.603082 2.647091 15 C 3.649653 3.404133 2.831891 2.894000 3.011452 16 H 4.708979 4.305390 3.670064 3.627668 3.530681 17 C 3.113086 3.879197 3.254431 2.606043 2.504356 18 H 3.943266 4.978883 4.243845 3.236669 2.756986 19 C 3.958462 3.935064 4.879083 1.485929 2.258533 20 C 4.204743 2.569684 4.032860 2.335063 3.381846 21 O 4.391145 4.892986 5.750536 2.507740 2.945291 22 O 4.925154 2.716745 4.410262 3.546165 4.568987 23 O 4.097518 3.281197 4.668252 2.358408 3.373279 11 12 13 14 15 11 C 0.000000 12 H 1.095167 0.000000 13 H 2.520111 2.395579 0.000000 14 H 3.671393 4.542567 4.883778 0.000000 15 C 2.650296 2.787764 2.173059 3.391015 0.000000 16 H 3.287561 3.060822 2.511080 4.301287 1.098873 17 C 3.050328 3.510464 3.402298 2.171747 1.397264 18 H 3.885226 4.216506 4.325898 2.509102 2.177286 19 C 2.339919 3.301537 4.615338 2.863523 4.180876 20 C 1.499295 2.248949 3.108044 4.261443 3.826620 21 O 3.552987 4.484872 5.791521 3.026851 5.161065 22 O 2.513092 2.924406 3.360848 5.393320 4.645368 23 O 2.369111 3.307749 4.335939 3.863734 4.573427 16 17 18 19 20 16 H 0.000000 17 C 2.174968 0.000000 18 H 2.523867 1.100566 0.000000 19 C 5.032461 3.744475 4.392347 0.000000 20 C 4.587824 4.161209 5.105036 2.291580 0.000000 21 O 6.026550 4.469878 4.953142 1.224533 3.420656 22 O 5.325400 5.187429 6.178981 3.417163 1.224473 23 O 5.451071 4.481074 5.330846 1.417702 1.412331 21 22 23 21 O 0.000000 22 O 4.448773 0.000000 23 O 2.243535 2.238078 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802699 0.404723 1.544487 2 6 0 -1.159918 1.394990 0.497130 3 6 0 -1.599551 -1.190543 -0.217500 4 6 0 -1.275797 -1.014167 1.222867 5 1 0 0.314505 0.422579 1.693706 6 1 0 -1.254457 0.738733 2.520033 7 1 0 -0.506611 -1.763156 1.551333 8 1 0 -2.219517 -1.236903 1.796935 9 6 0 0.357420 0.781260 -1.019556 10 1 0 -0.045627 1.513595 -1.724302 11 6 0 0.235643 -0.627555 -1.125917 12 1 0 -0.045548 -1.168627 -2.035622 13 1 0 -1.637922 -2.226095 -0.591702 14 1 0 -0.783995 2.419100 0.650979 15 6 0 -2.361783 -0.191158 -0.830951 16 1 0 -2.995612 -0.426139 -1.697304 17 6 0 -2.157357 1.132574 -0.433095 18 1 0 -2.655321 1.962569 -0.956912 19 6 0 1.580578 1.061329 -0.223674 20 6 0 1.275102 -1.209786 -0.215742 21 8 0 2.176734 2.072151 0.126067 22 8 0 1.663756 -2.345784 0.024652 23 8 0 2.069545 -0.162073 0.299851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245184 0.8702945 0.6671060 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 469.8734102742 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.011096 -0.002819 -0.034009 Ang= 4.11 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) = -0.446650620009E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421636 -0.003959208 0.003235366 2 6 0.006138755 -0.000070610 -0.003443169 3 6 -0.001795586 0.000401912 -0.003396978 4 6 0.003822042 0.005986177 0.002833909 5 1 -0.001839772 -0.001655595 0.003061455 6 1 -0.000509468 -0.001128198 -0.000742396 7 1 0.000392875 0.001100299 -0.000311911 8 1 0.001262963 0.000973860 0.000989264 9 6 0.006515965 -0.004763976 -0.002150343 10 1 0.002995149 -0.000600852 0.000188850 11 6 -0.002454985 0.007362849 0.006984077 12 1 -0.001864243 -0.000215035 0.001982564 13 1 0.000378097 -0.000082269 0.000242166 14 1 -0.001806337 0.000770039 0.000898272 15 6 -0.001539876 -0.001001015 -0.000447483 16 1 -0.000387488 0.000643570 -0.000434280 17 6 -0.003243069 -0.001015324 -0.001889415 18 1 0.000067053 -0.001197008 -0.000611581 19 6 -0.006385891 0.002686823 0.012364803 20 6 0.013280857 -0.002688512 -0.014990017 21 8 -0.001477784 -0.010113947 -0.003378384 22 8 -0.008501679 0.008300786 0.002075085 23 8 -0.002625939 0.000265235 -0.003059856 ------------------------------------------------------------------- Cartesian Forces: Max 0.014990017 RMS 0.004307850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010302114 RMS 0.002081601 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07959 -0.00135 0.00494 0.00824 0.01073 Eigenvalues --- 0.01547 0.01818 0.02026 0.02211 0.02238 Eigenvalues --- 0.02774 0.03151 0.03191 0.03682 0.03908 Eigenvalues --- 0.04105 0.04839 0.05070 0.05190 0.05399 Eigenvalues --- 0.06806 0.07048 0.07336 0.07634 0.08069 Eigenvalues --- 0.08420 0.08516 0.08793 0.09707 0.10347 Eigenvalues --- 0.11839 0.12798 0.13188 0.14902 0.15583 Eigenvalues --- 0.15784 0.19872 0.22200 0.24594 0.24914 Eigenvalues --- 0.27365 0.29248 0.31192 0.31213 0.31229 Eigenvalues --- 0.31252 0.31402 0.31668 0.32491 0.33176 Eigenvalues --- 0.33435 0.33538 0.33852 0.33931 0.33968 Eigenvalues --- 0.34005 0.35486 0.43462 0.46905 0.52758 Eigenvalues --- 0.56223 0.94916 0.99402 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R15 1 0.55846 0.52541 -0.16781 0.14212 -0.14199 D63 R11 D28 R7 D3 1 0.14106 -0.13950 0.13353 -0.13281 -0.12527 RFO step: Lambda0=8.443702378D-08 Lambda=-8.11551349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10743763 RMS(Int)= 0.00701811 Iteration 2 RMS(Cart)= 0.00789791 RMS(Int)= 0.00149775 Iteration 3 RMS(Cart)= 0.00005757 RMS(Int)= 0.00149655 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00149655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80622 0.00366 0.00000 0.01809 0.01850 2.82472 R2 2.89104 -0.00725 0.00000 -0.03757 -0.03708 2.85396 R3 2.13023 -0.00179 0.00000 -0.00250 -0.00250 2.12773 R4 2.12738 -0.00081 0.00000 -0.00188 -0.00188 2.12550 R5 4.21681 0.00039 0.00000 0.03550 0.03491 4.25172 R6 2.08195 0.00036 0.00000 0.00222 0.00222 2.08417 R7 2.62465 0.00397 0.00000 0.00469 0.00487 2.62953 R8 2.80965 0.00483 0.00000 0.01360 0.01376 2.82341 R9 4.01322 -0.00027 0.00000 -0.08007 -0.07975 3.93347 R10 2.08202 0.00008 0.00000 0.00326 0.00326 2.08528 R11 2.64298 0.00025 0.00000 -0.00447 -0.00474 2.63824 R12 2.12165 -0.00036 0.00000 0.00159 0.00159 2.12324 R13 2.12942 -0.00068 0.00000 -0.00395 -0.00395 2.12547 R14 2.06614 -0.00181 0.00000 -0.00898 -0.00898 2.05716 R15 2.67975 -0.00696 0.00000 -0.04029 -0.04209 2.63766 R16 2.80800 -0.00518 0.00000 -0.02500 -0.02608 2.78192 R17 2.06957 -0.00096 0.00000 -0.00112 -0.00112 2.06845 R18 2.83326 -0.00545 0.00000 -0.02251 -0.02218 2.81108 R19 2.07657 0.00023 0.00000 0.00159 0.00159 2.07816 R20 2.64045 -0.00204 0.00000 -0.00712 -0.00720 2.63324 R21 2.07977 -0.00036 0.00000 -0.00136 -0.00136 2.07841 R22 2.31403 -0.01030 0.00000 -0.01480 -0.01480 2.29923 R23 2.67907 -0.00661 0.00000 -0.02492 -0.02433 2.65473 R24 2.31392 -0.00988 0.00000 -0.01479 -0.01479 2.29913 R25 2.66892 -0.00517 0.00000 -0.02515 -0.02367 2.64524 A1 1.97775 -0.00049 0.00000 0.01486 0.00999 1.98774 A2 1.89780 0.00160 0.00000 0.03035 0.03251 1.93031 A3 1.89315 0.00089 0.00000 -0.00616 -0.00520 1.88795 A4 1.92730 -0.00139 0.00000 -0.02180 -0.02159 1.90571 A5 1.91055 -0.00019 0.00000 -0.02031 -0.01808 1.89247 A6 1.85282 -0.00037 0.00000 0.00273 0.00165 1.85447 A7 1.70359 0.00082 0.00000 -0.00443 -0.00648 1.69710 A8 2.02562 -0.00039 0.00000 -0.00097 0.00013 2.02575 A9 2.11663 0.00034 0.00000 -0.00055 -0.00162 2.11501 A10 1.68963 0.00077 0.00000 -0.01008 -0.00871 1.68092 A11 1.55193 -0.00041 0.00000 0.01954 0.01968 1.57161 A12 2.11087 -0.00025 0.00000 0.00003 0.00011 2.11098 A13 1.76682 -0.00037 0.00000 -0.02178 -0.02357 1.74325 A14 2.03545 -0.00016 0.00000 -0.01895 -0.01751 2.01795 A15 2.04747 0.00100 0.00000 0.03738 0.03627 2.08374 A16 1.70518 0.00021 0.00000 0.01790 0.01868 1.72386 A17 1.66484 -0.00001 0.00000 0.01014 0.01074 1.67558 A18 2.09864 -0.00078 0.00000 -0.02178 -0.02178 2.07686 A19 1.96170 0.00071 0.00000 0.01166 0.00624 1.96794 A20 1.92341 -0.00130 0.00000 -0.02052 -0.01869 1.90472 A21 1.91263 -0.00057 0.00000 -0.00496 -0.00390 1.90872 A22 1.93207 0.00116 0.00000 -0.00095 0.00022 1.93229 A23 1.86265 -0.00017 0.00000 0.02085 0.02291 1.88555 A24 1.86801 0.00017 0.00000 -0.00563 -0.00661 1.86140 A25 1.57402 0.00025 0.00000 -0.02583 -0.02435 1.54967 A26 1.83986 -0.00005 0.00000 0.00378 0.00009 1.83995 A27 1.71514 -0.00152 0.00000 -0.05180 -0.04924 1.66590 A28 2.19621 0.00006 0.00000 0.01042 0.01164 2.20785 A29 2.12050 0.00022 0.00000 0.00988 0.00852 2.12902 A30 1.87351 0.00025 0.00000 0.01275 0.00994 1.88345 A31 1.88125 0.00090 0.00000 0.02622 0.02338 1.90463 A32 1.57326 -0.00129 0.00000 0.00892 0.00927 1.58253 A33 1.80955 0.00168 0.00000 -0.03544 -0.03373 1.77582 A34 2.18363 0.00121 0.00000 0.01141 0.01267 2.19629 A35 1.85535 -0.00100 0.00000 -0.00288 -0.00417 1.85118 A36 2.08336 -0.00084 0.00000 -0.01063 -0.01042 2.07294 A37 2.10291 0.00131 0.00000 0.00337 0.00415 2.10706 A38 2.06273 -0.00102 0.00000 -0.00151 -0.00319 2.05954 A39 2.10768 -0.00034 0.00000 -0.00520 -0.00464 2.10304 A40 2.06550 -0.00056 0.00000 -0.00677 -0.00796 2.05754 A41 2.09580 0.00155 0.00000 0.01560 0.01604 2.11184 A42 2.10918 -0.00098 0.00000 -0.00583 -0.00529 2.10388 A43 2.35932 -0.00003 0.00000 0.00180 0.00162 2.36094 A44 1.89552 0.00154 0.00000 0.00946 0.00669 1.90222 A45 2.02524 -0.00127 0.00000 -0.00502 -0.00521 2.02003 A46 2.34552 0.00013 0.00000 0.00725 0.00130 2.34682 A47 1.90025 0.00198 0.00000 0.01700 0.01157 1.91182 A48 2.02419 -0.00133 0.00000 0.00607 0.00008 2.02427 A49 1.88740 -0.00219 0.00000 -0.01388 -0.01278 1.87462 D1 -1.30386 0.00107 0.00000 0.10537 0.10719 -1.19667 D2 -3.07445 -0.00014 0.00000 0.11940 0.12046 -2.95399 D3 0.32584 0.00115 0.00000 0.12565 0.12618 0.45202 D4 0.84630 0.00012 0.00000 0.10988 0.11079 0.95709 D5 -0.92429 -0.00109 0.00000 0.12391 0.12406 -0.80023 D6 2.47600 0.00020 0.00000 0.13016 0.12978 2.60578 D7 2.85398 0.00100 0.00000 0.12583 0.12736 2.98134 D8 1.08339 -0.00021 0.00000 0.13986 0.14063 1.22402 D9 -1.79950 0.00108 0.00000 0.14611 0.14634 -1.65316 D10 0.31471 -0.00150 0.00000 -0.18081 -0.18008 0.13463 D11 2.47872 -0.00045 0.00000 -0.18892 -0.18918 2.28953 D12 -1.75325 -0.00135 0.00000 -0.21093 -0.21024 -1.96349 D13 -1.81912 -0.00220 0.00000 -0.21465 -0.21332 -2.03244 D14 0.34489 -0.00115 0.00000 -0.22276 -0.22242 0.12246 D15 2.39611 -0.00205 0.00000 -0.24478 -0.24348 2.15262 D16 2.43030 -0.00082 0.00000 -0.19327 -0.19302 2.23728 D17 -1.68888 0.00023 0.00000 -0.20138 -0.20212 -1.89100 D18 0.36234 -0.00067 0.00000 -0.22339 -0.22318 0.13916 D19 3.08357 0.00040 0.00000 0.10571 0.10437 -3.09524 D20 0.85901 0.00026 0.00000 0.10289 0.10036 0.95937 D21 -1.07210 0.00053 0.00000 0.10638 0.10648 -0.96562 D22 -1.14823 0.00033 0.00000 0.10166 0.10142 -1.04681 D23 2.91040 0.00019 0.00000 0.09885 0.09741 3.00781 D24 0.97928 0.00046 0.00000 0.10234 0.10353 1.08282 D25 0.96438 0.00007 0.00000 0.10369 0.10356 1.06794 D26 -1.26018 -0.00008 0.00000 0.10088 0.09955 -1.16063 D27 3.09189 0.00020 0.00000 0.10437 0.10567 -3.08562 D28 -0.54767 -0.00059 0.00000 0.00155 0.00259 -0.54507 D29 2.76310 -0.00055 0.00000 -0.01767 -0.01645 2.74665 D30 1.16711 0.00015 0.00000 0.00826 0.00690 1.17400 D31 -1.80531 0.00018 0.00000 -0.01097 -0.01214 -1.81746 D32 2.86519 0.00078 0.00000 0.00826 0.00860 2.87379 D33 -0.10723 0.00082 0.00000 -0.01097 -0.01044 -0.11767 D34 0.99026 -0.00017 0.00000 0.13514 0.13438 1.12465 D35 -1.16893 0.00013 0.00000 0.15412 0.15405 -1.01488 D36 3.08741 -0.00057 0.00000 0.14946 0.14863 -3.04715 D37 2.81616 -0.00019 0.00000 0.13728 0.13731 2.95346 D38 0.65697 0.00012 0.00000 0.15625 0.15697 0.81393 D39 -1.36989 -0.00059 0.00000 0.15159 0.15155 -1.21833 D40 -0.79241 -0.00027 0.00000 0.12399 0.12449 -0.66792 D41 -2.95160 0.00004 0.00000 0.14296 0.14415 -2.80745 D42 1.30473 -0.00066 0.00000 0.13831 0.13874 1.44347 D43 -1.27895 0.00056 0.00000 0.06636 0.06938 -1.20957 D44 2.78385 -0.00045 0.00000 0.04398 0.04534 2.82919 D45 0.68329 0.00055 0.00000 0.05765 0.05833 0.74162 D46 2.92379 0.00076 0.00000 0.08670 0.08864 3.01243 D47 0.70341 -0.00025 0.00000 0.06431 0.06459 0.76800 D48 -1.39715 0.00075 0.00000 0.07798 0.07758 -1.31957 D49 0.80232 0.00152 0.00000 0.10341 0.10482 0.90714 D50 -1.41806 0.00052 0.00000 0.08102 0.08078 -1.33728 D51 2.76456 0.00151 0.00000 0.09470 0.09377 2.85833 D52 -2.66959 -0.00030 0.00000 -0.02249 -0.02301 -2.69260 D53 0.62131 0.00011 0.00000 0.00308 0.00290 0.62421 D54 1.77056 -0.00011 0.00000 -0.01216 -0.01096 1.75959 D55 -1.22173 0.00030 0.00000 0.01341 0.01494 -1.20679 D56 -0.01261 -0.00018 0.00000 -0.03468 -0.03434 -0.04694 D57 -3.00489 0.00023 0.00000 -0.00911 -0.00843 -3.01332 D58 0.26186 -0.00023 0.00000 -0.11941 -0.11943 0.14243 D59 2.06346 -0.00062 0.00000 -0.08109 -0.08119 1.98226 D60 -1.66930 -0.00207 0.00000 -0.08921 -0.08915 -1.75845 D61 -1.51361 -0.00055 0.00000 -0.09316 -0.09255 -1.60617 D62 0.28798 -0.00094 0.00000 -0.05484 -0.05432 0.23367 D63 2.83841 -0.00239 0.00000 -0.06296 -0.06227 2.77614 D64 2.07754 -0.00184 0.00000 -0.17074 -0.17040 1.90714 D65 -2.40405 -0.00223 0.00000 -0.13241 -0.13217 -2.53622 D66 0.14638 -0.00368 0.00000 -0.14053 -0.14012 0.00626 D67 -1.29173 -0.00124 0.00000 0.00408 0.00163 -1.29010 D68 1.75847 0.00233 0.00000 0.09550 0.09303 1.85150 D69 0.37208 -0.00185 0.00000 -0.05723 -0.05682 0.31526 D70 -2.86091 0.00173 0.00000 0.03419 0.03458 -2.82633 D71 3.08773 -0.00067 0.00000 0.01638 0.01772 3.10544 D72 -0.14526 0.00290 0.00000 0.10780 0.10912 -0.03614 D73 1.24678 -0.00370 0.00000 -0.09952 -0.09755 1.14922 D74 -2.08237 0.00163 0.00000 0.11429 0.11687 -1.96550 D75 -3.05543 -0.00238 0.00000 -0.08651 -0.08730 3.14046 D76 -0.10138 0.00295 0.00000 0.12730 0.12712 0.02574 D77 -0.46436 -0.00290 0.00000 -0.08535 -0.08542 -0.54978 D78 2.48969 0.00243 0.00000 0.12847 0.12900 2.61869 D79 0.05921 -0.00058 0.00000 -0.06350 -0.06290 -0.00369 D80 3.03028 -0.00036 0.00000 -0.04196 -0.04180 2.98848 D81 -2.93265 -0.00031 0.00000 -0.03862 -0.03784 -2.97049 D82 0.03842 -0.00009 0.00000 -0.01709 -0.01674 0.02168 D83 0.08044 -0.00115 0.00000 -0.02801 -0.02869 0.05175 D84 -3.13282 0.00169 0.00000 0.04390 0.04298 -3.08984 D85 0.01101 -0.00107 0.00000 -0.05975 -0.05911 -0.04811 D86 3.00384 0.00326 0.00000 0.10972 0.11098 3.11482 Item Value Threshold Converged? Maximum Force 0.010302 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.487221 0.001800 NO RMS Displacement 0.108160 0.001200 NO Predicted change in Energy=-8.313755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920208 0.678637 1.449707 2 6 0 -1.401550 1.347452 0.202569 3 6 0 -1.375887 -1.348252 0.055887 4 6 0 -1.002027 -0.828761 1.405941 5 1 0 0.138338 0.985267 1.680380 6 1 0 -1.548040 1.044060 2.308424 7 1 0 -0.020073 -1.260710 1.739998 8 1 0 -1.776271 -1.181690 2.141504 9 6 0 0.264204 0.663966 -1.146586 10 1 0 -0.181414 1.244458 -1.952509 11 6 0 0.282862 -0.727439 -1.037636 12 1 0 0.038376 -1.436066 -1.835238 13 1 0 -1.270160 -2.437949 -0.082132 14 1 0 -1.190209 2.426670 0.118902 15 6 0 -2.320049 -0.658003 -0.706476 16 1 0 -2.920034 -1.180650 -1.465574 17 6 0 -2.330685 0.733398 -0.631625 18 1 0 -2.954647 1.325269 -1.317209 19 6 0 1.350590 1.198345 -0.309107 20 6 0 1.397570 -1.052635 -0.107847 21 8 0 1.791713 2.306549 -0.068992 22 8 0 1.860248 -2.084994 0.339810 23 8 0 1.993219 0.131806 0.341319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494776 0.000000 3 C 2.501730 2.699814 0.000000 4 C 1.510252 2.518656 1.494084 0.000000 5 H 1.125944 2.164800 3.221361 2.160196 0.000000 6 H 1.124768 2.132634 3.290397 2.149433 1.800490 7 H 2.157679 3.327864 2.163822 1.123569 2.252346 8 H 2.161538 3.208807 2.130222 1.124751 2.928151 9 C 2.853732 2.249914 2.860920 3.216671 2.847950 10 H 3.527186 2.478649 3.490354 4.031232 3.656132 11 C 3.100210 2.946274 2.081503 2.762658 3.215877 12 H 4.022650 3.738183 2.363092 3.457817 4.269943 13 H 3.490288 3.798366 1.103480 2.208109 4.099845 14 H 2.213495 1.102895 3.780011 3.505669 2.506171 15 C 2.897462 2.385761 1.396096 2.495726 3.800143 16 H 3.994385 3.388184 2.174241 3.471049 4.893042 17 C 2.514833 1.391486 2.391145 2.890908 3.391884 18 H 3.494695 2.173092 3.394935 3.983480 4.320613 19 C 2.918911 2.803269 3.748607 3.547584 2.339448 20 C 3.285631 3.700250 2.793970 2.846005 2.989393 21 O 3.508711 3.345227 4.838063 4.450908 2.745858 22 O 4.074367 4.737072 3.331062 3.302631 3.766777 23 O 3.164744 3.608532 3.690924 3.320784 2.441734 6 7 8 9 10 6 H 0.000000 7 H 2.823076 0.000000 8 H 2.243639 1.803242 0.000000 9 C 3.919923 3.481028 4.287368 0.000000 10 H 4.479216 4.465031 5.019035 1.088604 0.000000 11 C 4.205536 2.844539 3.814880 1.395789 2.222819 12 H 5.083077 3.580011 4.378599 2.221569 2.692075 13 H 4.232772 2.503751 2.603631 3.620665 4.271277 14 H 2.614127 4.194514 4.177877 2.612261 2.589602 15 C 3.547201 3.411508 2.946343 2.935926 3.121813 16 H 4.590725 4.323411 3.784073 3.693743 3.690298 17 C 3.058257 3.865229 3.415433 2.646404 2.573962 18 H 3.899081 4.964426 4.431265 3.290507 2.846218 19 C 3.908622 3.482025 4.631125 1.472129 2.247205 20 C 4.348691 2.338277 3.892237 2.304390 3.342544 21 O 4.289514 4.390939 5.457528 2.488488 2.927269 22 O 5.028205 2.485071 4.157683 3.509061 4.528616 23 O 4.152376 2.819352 4.378926 2.342338 3.350921 11 12 13 14 15 11 C 0.000000 12 H 1.094574 0.000000 13 H 2.500142 2.406121 0.000000 14 H 3.668232 4.499868 4.869428 0.000000 15 C 2.624812 2.727939 2.158769 3.387181 0.000000 16 H 3.262986 2.992337 2.493351 4.302978 1.099714 17 C 3.021509 3.430408 3.388819 2.175121 1.393453 18 H 3.843597 4.105059 4.304035 2.527596 2.170040 19 C 2.319362 3.315282 4.488037 2.854406 4.132495 20 C 1.487559 2.231212 3.006084 4.342071 3.786131 21 O 3.524200 4.494550 5.646725 2.990249 5.108967 22 O 2.495688 2.910526 3.178374 5.450615 4.539373 23 O 2.359055 3.319192 4.175236 3.930660 4.508432 16 17 18 19 20 16 H 0.000000 17 C 2.169419 0.000000 18 H 2.510545 1.099848 0.000000 19 C 5.023471 3.724510 4.423510 0.000000 20 C 4.527860 4.167030 5.104780 2.260447 0.000000 21 O 6.025907 4.448092 5.004887 1.216701 3.382451 22 O 5.189253 5.143047 6.128525 3.385434 1.216649 23 O 5.396986 4.472659 5.353172 1.404825 1.399803 21 22 23 21 O 0.000000 22 O 4.411062 0.000000 23 O 2.222266 2.220785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817745 0.559546 1.516216 2 6 0 -1.282820 1.375799 0.353550 3 6 0 -1.426510 -1.288932 -0.055786 4 6 0 -0.993262 -0.928612 1.327960 5 1 0 0.262273 0.778522 1.747215 6 1 0 -1.403809 0.874843 2.422979 7 1 0 -0.033065 -1.448968 1.591886 8 1 0 -1.772295 -1.306007 2.046116 9 6 0 0.309126 0.731496 -1.099961 10 1 0 -0.116549 1.414259 -1.833236 11 6 0 0.244210 -0.662507 -1.127672 12 1 0 -0.060086 -1.273015 -1.983696 13 1 0 -1.391084 -2.363979 -0.302132 14 1 0 -1.007118 2.443554 0.369824 15 6 0 -2.341995 -0.471879 -0.721665 16 1 0 -2.988763 -0.880369 -1.511727 17 6 0 -2.265242 0.903465 -0.511310 18 1 0 -2.865673 1.596208 -1.118973 19 6 0 1.443620 1.115033 -0.243814 20 6 0 1.355882 -1.143618 -0.264220 21 8 0 1.957155 2.165926 0.091250 22 8 0 1.763246 -2.240811 0.068131 23 8 0 2.032674 -0.046840 0.282112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321688 0.8998828 0.6894659 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 472.9633615804 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998671 0.033554 -0.010125 -0.037793 Ang= 5.91 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) = -0.472753646519E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.003230791 0.009282516 -0.001537401 2 6 0.006662796 -0.001332404 0.000026448 3 6 -0.001663296 -0.005998587 0.004930925 4 6 -0.001236044 -0.005680144 -0.003109460 5 1 -0.001653497 0.002330230 0.000445110 6 1 -0.000800560 0.002561122 -0.000313469 7 1 -0.001132014 -0.002512266 0.001128343 8 1 -0.000561321 -0.001184634 -0.000409517 9 6 -0.011605889 0.014847515 -0.003804073 10 1 0.000864905 0.001606281 -0.002049103 11 6 0.000079068 -0.014802228 -0.007233682 12 1 -0.001504116 -0.000180587 -0.001251206 13 1 0.001449025 -0.000318667 0.000569445 14 1 -0.001986732 -0.000479753 0.001367972 15 6 -0.001831444 -0.001992040 -0.001461103 16 1 -0.000230963 -0.000037817 0.000325674 17 6 -0.000025752 0.004271493 0.003340901 18 1 0.000721685 0.000188089 -0.000118747 19 6 0.000971455 0.004225597 -0.001206530 20 6 -0.000279738 -0.005347007 0.002334799 21 8 0.003467256 0.011122450 0.001982856 22 8 0.005206838 -0.010495699 0.002540061 23 8 0.008319128 -0.000073459 0.003501756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014847515 RMS 0.004501081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020134974 RMS 0.003255620 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07980 0.00010 0.00529 0.00922 0.01068 Eigenvalues --- 0.01559 0.01821 0.02023 0.02187 0.02243 Eigenvalues --- 0.02727 0.03148 0.03190 0.03668 0.03895 Eigenvalues --- 0.04143 0.04773 0.05066 0.05176 0.05377 Eigenvalues --- 0.06773 0.07133 0.07346 0.07724 0.08161 Eigenvalues --- 0.08502 0.08699 0.08911 0.10063 0.10504 Eigenvalues --- 0.11798 0.12871 0.12965 0.14804 0.15554 Eigenvalues --- 0.15767 0.20034 0.22330 0.24973 0.25055 Eigenvalues --- 0.27466 0.29443 0.31193 0.31213 0.31230 Eigenvalues --- 0.31262 0.31375 0.31745 0.32724 0.33176 Eigenvalues --- 0.33443 0.33543 0.33850 0.33920 0.33968 Eigenvalues --- 0.34005 0.35548 0.43425 0.46930 0.52819 Eigenvalues --- 0.56762 0.94916 0.99757 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 R15 1 0.56084 0.52468 -0.16695 0.14365 -0.14200 D78 R11 R7 D28 D3 1 0.14051 -0.13923 -0.13346 0.13106 -0.12735 RFO step: Lambda0=5.891049520D-06 Lambda=-6.59608948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05169286 RMS(Int)= 0.00136680 Iteration 2 RMS(Cart)= 0.00162846 RMS(Int)= 0.00048057 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00048057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82472 -0.00460 0.00000 -0.02319 -0.02322 2.80150 R2 2.85396 0.01269 0.00000 0.04663 0.04623 2.90019 R3 2.12773 -0.00083 0.00000 -0.00283 -0.00283 2.12489 R4 2.12550 0.00104 0.00000 0.00474 0.00474 2.13025 R5 4.25172 0.00157 0.00000 -0.12063 -0.12095 4.13077 R6 2.08417 -0.00095 0.00000 -0.00264 -0.00264 2.08153 R7 2.62953 -0.00147 0.00000 0.00313 0.00337 2.63290 R8 2.82341 -0.00073 0.00000 -0.01335 -0.01365 2.80976 R9 3.93347 0.00557 0.00000 0.17482 0.17492 4.10839 R10 2.08528 0.00038 0.00000 -0.00165 -0.00165 2.08363 R11 2.63824 0.00248 0.00000 0.00231 0.00280 2.64104 R12 2.12324 0.00031 0.00000 0.00175 0.00175 2.12499 R13 2.12547 0.00049 0.00000 0.00295 0.00295 2.12842 R14 2.05716 0.00202 0.00000 0.00712 0.00712 2.06428 R15 2.63766 0.02013 0.00000 0.03198 0.03187 2.66952 R16 2.78192 0.01037 0.00000 0.03154 0.03168 2.81360 R17 2.06845 0.00136 0.00000 -0.00290 -0.00290 2.06554 R18 2.81108 0.01084 0.00000 0.00985 0.00987 2.82095 R19 2.07816 -0.00008 0.00000 0.00057 0.00057 2.07873 R20 2.63324 0.00466 0.00000 0.01138 0.01216 2.64540 R21 2.07841 -0.00023 0.00000 -0.00114 -0.00114 2.07727 R22 2.29923 0.01178 0.00000 0.01033 0.01033 2.30956 R23 2.65473 0.01199 0.00000 0.01738 0.01720 2.67194 R24 2.29913 0.01182 0.00000 0.01119 0.01119 2.31032 R25 2.64524 0.01112 0.00000 0.02277 0.02252 2.66776 A1 1.98774 0.00004 0.00000 -0.00161 -0.00182 1.98591 A2 1.93031 -0.00077 0.00000 -0.01385 -0.01402 1.91629 A3 1.88795 -0.00183 0.00000 -0.02708 -0.02680 1.86116 A4 1.90571 0.00121 0.00000 0.02042 0.02054 1.92625 A5 1.89247 0.00187 0.00000 0.02171 0.02158 1.91405 A6 1.85447 -0.00053 0.00000 0.00077 0.00008 1.85455 A7 1.69710 0.00486 0.00000 0.05315 0.05390 1.75100 A8 2.02575 0.00013 0.00000 -0.00317 -0.00534 2.02040 A9 2.11501 -0.00121 0.00000 -0.02187 -0.02409 2.09093 A10 1.68092 -0.00061 0.00000 0.01563 0.01575 1.69667 A11 1.57161 -0.00182 0.00000 0.02921 0.02936 1.60097 A12 2.11098 0.00045 0.00000 -0.00126 -0.00254 2.10844 A13 1.74325 0.00373 0.00000 -0.00715 -0.00731 1.73594 A14 2.01795 0.00101 0.00000 0.00658 0.00618 2.02413 A15 2.08374 -0.00294 0.00000 -0.00401 -0.00519 2.07855 A16 1.72386 -0.00102 0.00000 -0.01025 -0.00984 1.71402 A17 1.67558 -0.00182 0.00000 -0.04120 -0.04115 1.63443 A18 2.07686 0.00153 0.00000 0.02597 0.02556 2.10242 A19 1.96794 0.00025 0.00000 0.00946 0.00882 1.97675 A20 1.90472 0.00118 0.00000 0.02228 0.02230 1.92702 A21 1.90872 0.00075 0.00000 0.00798 0.00838 1.91711 A22 1.93229 -0.00033 0.00000 -0.00846 -0.00835 1.92394 A23 1.88555 -0.00128 0.00000 -0.01951 -0.01962 1.86593 A24 1.86140 -0.00063 0.00000 -0.01334 -0.01373 1.84767 A25 1.54967 -0.00088 0.00000 0.01513 0.01577 1.56544 A26 1.83995 -0.00018 0.00000 0.02493 0.02403 1.86399 A27 1.66590 0.00274 0.00000 0.03201 0.03251 1.69841 A28 2.20785 0.00095 0.00000 -0.00016 -0.00166 2.20619 A29 2.12902 -0.00072 0.00000 -0.01679 -0.01794 2.11108 A30 1.88345 -0.00078 0.00000 -0.01027 -0.01059 1.87286 A31 1.90463 -0.00267 0.00000 -0.02007 -0.02078 1.88385 A32 1.58253 0.00008 0.00000 -0.03054 -0.03008 1.55245 A33 1.77582 0.00290 0.00000 -0.01098 -0.01048 1.76534 A34 2.19629 0.00041 0.00000 0.00513 0.00359 2.19989 A35 1.85118 0.00047 0.00000 0.01253 0.01264 1.86383 A36 2.07294 -0.00096 0.00000 0.02068 0.01978 2.09272 A37 2.10706 -0.00026 0.00000 0.00042 0.00029 2.10736 A38 2.05954 0.00045 0.00000 0.00330 0.00357 2.06311 A39 2.10304 -0.00012 0.00000 -0.00351 -0.00364 2.09940 A40 2.05754 0.00216 0.00000 0.00698 0.00693 2.06447 A41 2.11184 -0.00151 0.00000 -0.00682 -0.00688 2.10496 A42 2.10388 -0.00060 0.00000 -0.00278 -0.00287 2.10101 A43 2.36094 -0.00021 0.00000 -0.00509 -0.00519 2.35574 A44 1.90222 -0.00169 0.00000 -0.00326 -0.00310 1.89911 A45 2.02003 0.00190 0.00000 0.00835 0.00825 2.02828 A46 2.34682 0.00039 0.00000 0.00584 0.00564 2.35247 A47 1.91182 -0.00234 0.00000 -0.00897 -0.00916 1.90266 A48 2.02427 0.00198 0.00000 0.00391 0.00373 2.02800 A49 1.87462 0.00440 0.00000 0.01164 0.01137 1.88599 D1 -1.19667 0.00085 0.00000 0.02158 0.02209 -1.17458 D2 -2.95399 -0.00102 0.00000 -0.02318 -0.02306 -2.97704 D3 0.45202 0.00149 0.00000 0.08507 0.08434 0.53636 D4 0.95709 0.00187 0.00000 0.03660 0.03693 0.99402 D5 -0.80023 0.00000 0.00000 -0.00817 -0.00822 -0.80844 D6 2.60578 0.00251 0.00000 0.10009 0.09918 2.70496 D7 2.98134 -0.00025 0.00000 0.01427 0.01483 2.99617 D8 1.22402 -0.00212 0.00000 -0.03050 -0.03032 1.19370 D9 -1.65316 0.00038 0.00000 0.07776 0.07708 -1.57609 D10 0.13463 -0.00025 0.00000 -0.08166 -0.08211 0.05252 D11 2.28953 0.00036 0.00000 -0.06968 -0.06989 2.21964 D12 -1.96349 0.00069 0.00000 -0.06865 -0.06881 -2.03230 D13 -2.03244 -0.00019 0.00000 -0.07811 -0.07827 -2.11070 D14 0.12246 0.00042 0.00000 -0.06613 -0.06604 0.05642 D15 2.15262 0.00074 0.00000 -0.06510 -0.06496 2.08766 D16 2.23728 -0.00122 0.00000 -0.10171 -0.10214 2.13514 D17 -1.89100 -0.00061 0.00000 -0.08973 -0.08992 -1.98092 D18 0.13916 -0.00028 0.00000 -0.08870 -0.08884 0.05032 D19 -3.09524 -0.00047 0.00000 0.04168 0.04201 -3.05323 D20 0.95937 -0.00114 0.00000 0.03218 0.03315 0.99252 D21 -0.96562 -0.00118 0.00000 0.02742 0.02760 -0.93802 D22 -1.04681 0.00047 0.00000 0.05167 0.05179 -0.99502 D23 3.00781 -0.00021 0.00000 0.04217 0.04292 3.05073 D24 1.08282 -0.00025 0.00000 0.03741 0.03737 1.12019 D25 1.06794 0.00065 0.00000 0.05525 0.05498 1.12292 D26 -1.16063 -0.00003 0.00000 0.04575 0.04612 -1.11451 D27 -3.08562 -0.00007 0.00000 0.04099 0.04057 -3.04505 D28 -0.54507 -0.00166 0.00000 -0.04999 -0.04984 -0.59491 D29 2.74665 -0.00206 0.00000 -0.03003 -0.02971 2.71694 D30 1.17400 0.00281 0.00000 0.02820 0.02772 1.20173 D31 -1.81746 0.00241 0.00000 0.04816 0.04785 -1.76961 D32 2.87379 0.00104 0.00000 0.06403 0.06370 2.93749 D33 -0.11767 0.00064 0.00000 0.08399 0.08383 -0.03384 D34 1.12465 -0.00061 0.00000 -0.00029 -0.00050 1.12415 D35 -1.01488 -0.00208 0.00000 -0.02978 -0.02977 -1.04465 D36 -3.04715 -0.00039 0.00000 0.00234 0.00205 -3.04510 D37 2.95346 0.00054 0.00000 -0.01394 -0.01393 2.93953 D38 0.81393 -0.00093 0.00000 -0.04343 -0.04320 0.77074 D39 -1.21833 0.00076 0.00000 -0.01130 -0.01138 -1.22971 D40 -0.66792 0.00015 0.00000 0.05428 0.05399 -0.61394 D41 -2.80745 -0.00132 0.00000 0.02479 0.02471 -2.78273 D42 1.44347 0.00037 0.00000 0.05691 0.05653 1.50000 D43 -1.20957 0.00217 0.00000 0.06208 0.06172 -1.14785 D44 2.82919 0.00247 0.00000 0.07614 0.07596 2.90516 D45 0.74162 0.00305 0.00000 0.06381 0.06382 0.80544 D46 3.01243 0.00040 0.00000 0.05996 0.05984 3.07226 D47 0.76800 0.00070 0.00000 0.07402 0.07408 0.84208 D48 -1.31957 0.00128 0.00000 0.06168 0.06193 -1.25764 D49 0.90714 -0.00053 0.00000 0.04524 0.04466 0.95180 D50 -1.33728 -0.00023 0.00000 0.05930 0.05890 -1.27838 D51 2.85833 0.00036 0.00000 0.04697 0.04675 2.90508 D52 -2.69260 0.00105 0.00000 -0.01434 -0.01436 -2.70696 D53 0.62421 0.00062 0.00000 -0.01534 -0.01541 0.60879 D54 1.75959 -0.00146 0.00000 0.02027 0.01995 1.77955 D55 -1.20679 -0.00189 0.00000 0.01928 0.01890 -1.18789 D56 -0.04694 0.00045 0.00000 0.05050 0.05086 0.00392 D57 -3.01332 0.00002 0.00000 0.04951 0.04981 -2.96351 D58 0.14243 0.00015 0.00000 -0.05092 -0.05088 0.09155 D59 1.98226 -0.00177 0.00000 -0.10637 -0.10659 1.87568 D60 -1.75845 -0.00224 0.00000 -0.03573 -0.03589 -1.79433 D61 -1.60617 0.00106 0.00000 -0.09067 -0.09045 -1.69662 D62 0.23367 -0.00086 0.00000 -0.14611 -0.14617 0.08750 D63 2.77614 -0.00133 0.00000 -0.07548 -0.07546 2.70068 D64 1.90714 0.00284 0.00000 -0.00949 -0.00930 1.89783 D65 -2.53622 0.00092 0.00000 -0.06494 -0.06501 -2.60123 D66 0.00626 0.00045 0.00000 0.00569 0.00569 0.01195 D67 -1.29010 0.00013 0.00000 0.03842 0.03796 -1.25214 D68 1.85150 0.00099 0.00000 0.04976 0.04905 1.90056 D69 0.31526 0.00073 0.00000 0.07449 0.07412 0.38938 D70 -2.82633 0.00158 0.00000 0.08583 0.08522 -2.74111 D71 3.10544 -0.00053 0.00000 0.00195 0.00238 3.10782 D72 -0.03614 0.00032 0.00000 0.01329 0.01347 -0.02267 D73 1.14922 0.00203 0.00000 0.03791 0.03831 1.18753 D74 -1.96550 0.00052 0.00000 -0.00104 -0.00047 -1.96596 D75 3.14046 0.00044 0.00000 0.01581 0.01558 -3.12715 D76 0.02574 -0.00107 0.00000 -0.02314 -0.02320 0.00254 D77 -0.54978 0.00052 0.00000 0.07436 0.07464 -0.47514 D78 2.61869 -0.00099 0.00000 0.03542 0.03587 2.65455 D79 -0.00369 -0.00008 0.00000 0.01232 0.01248 0.00879 D80 2.98848 0.00023 0.00000 -0.00791 -0.00796 2.98052 D81 -2.97049 -0.00050 0.00000 0.01092 0.01102 -2.95947 D82 0.02168 -0.00018 0.00000 -0.00932 -0.00942 0.01226 D83 0.05175 -0.00082 0.00000 -0.02714 -0.02756 0.02419 D84 -3.08984 -0.00016 0.00000 -0.01829 -0.01881 -3.10865 D85 -0.04811 0.00114 0.00000 0.03102 0.03133 -0.01677 D86 3.11482 -0.00005 0.00000 0.00002 0.00059 3.11541 Item Value Threshold Converged? Maximum Force 0.020135 0.000450 NO RMS Force 0.003256 0.000300 NO Maximum Displacement 0.253109 0.001800 NO RMS Displacement 0.051864 0.001200 NO Predicted change in Energy=-4.335897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960875 0.709453 1.451728 2 6 0 -1.371683 1.340040 0.174476 3 6 0 -1.403186 -1.379654 0.106980 4 6 0 -1.015625 -0.824139 1.430596 5 1 0 0.068958 1.060381 1.735749 6 1 0 -1.658381 1.103089 2.245007 7 1 0 -0.031334 -1.256269 1.760629 8 1 0 -1.777538 -1.189783 2.175157 9 6 0 0.265258 0.697586 -1.123937 10 1 0 -0.144480 1.307356 -1.932371 11 6 0 0.297715 -0.713738 -1.072024 12 1 0 -0.013919 -1.393973 -1.868828 13 1 0 -1.266470 -2.466431 -0.019400 14 1 0 -1.192742 2.424107 0.096481 15 6 0 -2.330665 -0.686516 -0.675687 16 1 0 -2.939437 -1.213558 -1.425124 17 6 0 -2.316219 0.712709 -0.635162 18 1 0 -2.921480 1.295649 -1.343804 19 6 0 1.384645 1.197751 -0.279185 20 6 0 1.432840 -1.086314 -0.176995 21 8 0 1.828566 2.301263 0.001688 22 8 0 1.917237 -2.141515 0.205871 23 8 0 2.054681 0.091235 0.291666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482489 0.000000 3 C 2.523560 2.720714 0.000000 4 C 1.534715 2.527506 1.486862 0.000000 5 H 1.124444 2.142716 3.282357 2.195645 0.000000 6 H 1.127278 2.103673 3.286381 2.188746 1.801352 7 H 2.196254 3.324641 2.152151 1.124494 2.318953 8 H 2.190294 3.250761 2.110343 1.126311 2.943784 9 C 2.852647 2.185909 2.934926 3.237584 2.889283 10 H 3.532154 2.438421 3.600461 4.075747 3.682616 11 C 3.158931 2.925518 2.174065 2.828456 3.329177 12 H 4.043169 3.673341 2.415385 3.494900 4.361616 13 H 3.513381 3.812856 1.102609 2.205115 4.159605 14 H 2.197838 1.101501 3.809592 3.516011 2.477668 15 C 2.889801 2.397781 1.397579 2.486906 3.824247 16 H 3.986095 3.396680 2.176005 3.465232 4.920605 17 C 2.488388 1.393272 2.400498 2.884580 3.381001 18 H 3.464476 2.170027 3.401064 3.977824 4.299037 19 C 2.955665 2.797034 3.816300 3.573890 2.410365 20 C 3.406962 3.725060 2.865263 2.940759 3.182304 21 O 3.523841 3.345953 4.899435 4.460868 2.764593 22 O 4.238361 4.789488 3.408140 3.440510 4.001099 23 O 3.289607 3.648728 3.762242 3.400273 2.639643 6 7 8 9 10 6 H 0.000000 7 H 2.906626 0.000000 8 H 2.297028 1.795963 0.000000 9 C 3.900590 3.496604 4.314997 0.000000 10 H 4.447933 4.497024 5.076846 1.092369 0.000000 11 C 4.257919 2.902850 3.882973 1.412651 2.240659 12 H 5.085589 3.632110 4.416544 2.237727 2.705228 13 H 4.245304 2.481644 2.589807 3.684725 4.377189 14 H 2.564776 4.202788 4.209879 2.568279 2.542091 15 C 3.490717 3.398114 2.947294 2.975817 3.214683 16 H 4.525242 4.313688 3.783199 3.743429 3.797906 17 C 2.980020 3.851933 3.436211 2.627385 2.598616 18 H 3.809470 4.950024 4.457473 3.249818 2.838710 19 C 3.954809 3.491139 4.660849 1.488891 2.254609 20 C 4.496135 2.434558 3.981187 2.332862 3.361389 21 O 4.315890 4.382823 5.469493 2.506540 2.936213 22 O 5.241238 2.645347 4.293628 3.543715 4.551644 23 O 4.315811 2.885321 4.458077 2.360852 3.355830 11 12 13 14 15 11 C 0.000000 12 H 1.093038 0.000000 13 H 2.574223 2.477788 0.000000 14 H 3.665096 4.453065 4.892465 0.000000 15 C 2.658234 2.700258 2.175160 3.401042 0.000000 16 H 3.294488 2.964469 2.518843 4.312635 1.100014 17 C 3.009692 3.355685 3.404125 2.174024 1.399886 18 H 3.804565 3.995450 4.318141 2.517215 2.173573 19 C 2.337478 3.346637 4.530136 2.878888 4.184639 20 C 1.492783 2.247235 3.035759 4.392211 3.817395 21 O 3.547759 4.533029 5.684241 3.025290 5.165740 22 O 2.508867 2.931306 3.208163 5.525290 4.575897 23 O 2.365282 3.339563 4.203387 4.003266 4.557623 16 17 18 19 20 16 H 0.000000 17 C 2.173234 0.000000 18 H 2.510588 1.099242 0.000000 19 C 5.081857 3.749450 4.436858 0.000000 20 C 4.548717 4.183520 5.098558 2.286858 0.000000 21 O 6.092915 4.484231 5.038308 1.222168 3.415290 22 O 5.206585 5.174560 6.134229 3.416083 1.222569 23 O 5.439767 4.511098 5.374714 1.413929 1.411719 21 22 23 21 O 0.000000 22 O 4.448351 0.000000 23 O 2.240410 2.238621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907526 0.663061 1.482419 2 6 0 -1.283429 1.382687 0.242012 3 6 0 -1.458010 -1.323920 0.027349 4 6 0 -1.042920 -0.862124 1.378350 5 1 0 0.139101 0.943405 1.783009 6 1 0 -1.584048 1.049277 2.297227 7 1 0 -0.083038 -1.362698 1.682554 8 1 0 -1.823688 -1.226988 2.103506 9 6 0 0.318575 0.726312 -1.092511 10 1 0 -0.057773 1.399715 -1.865920 11 6 0 0.276639 -0.685502 -1.117192 12 1 0 -0.069665 -1.304210 -1.949060 13 1 0 -1.378587 -2.407935 -0.157986 14 1 0 -1.047594 2.458469 0.222505 15 6 0 -2.347015 -0.541541 -0.714797 16 1 0 -2.982021 -0.994426 -1.490485 17 6 0 -2.258960 0.850730 -0.598562 18 1 0 -2.832061 1.502259 -1.273394 19 6 0 1.461989 1.120363 -0.224107 20 6 0 1.389778 -1.165250 -0.245892 21 8 0 1.963140 2.182141 0.115259 22 8 0 1.817609 -2.263675 0.078297 23 8 0 2.072332 -0.049186 0.284646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2154142 0.8795762 0.6728783 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 470.0910769303 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.015404 0.007823 -0.002518 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) = -0.497903053222E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078626 -0.008234995 0.004662803 2 6 -0.003801560 -0.000496673 -0.004533071 3 6 -0.005637825 0.002992116 -0.002832771 4 6 0.001837649 0.007349083 0.001650059 5 1 -0.000033376 -0.001709415 0.000854509 6 1 0.000601866 -0.002184907 0.000546319 7 1 0.000066438 0.001701712 -0.000268675 8 1 -0.000071664 0.002059516 0.000404335 9 6 0.001614539 -0.004831543 0.002441369 10 1 0.000974791 -0.000470916 -0.000032304 11 6 0.003753971 0.004969517 -0.000157946 12 1 -0.000905496 0.000364305 0.000562961 13 1 0.000546305 0.000706951 -0.000548751 14 1 -0.000284490 0.000752488 -0.000518865 15 6 0.003807022 -0.000865149 0.001304757 16 1 0.000197406 0.000303893 0.000482157 17 6 0.000652004 -0.001485598 0.000062229 18 1 -0.000144545 -0.000192892 -0.000368029 19 6 0.001426503 -0.001972615 0.000061733 20 6 0.000339652 0.000265805 -0.000023071 21 8 -0.001785411 -0.004480825 -0.000555949 22 8 -0.002037257 0.004832035 -0.001329517 23 8 -0.002195144 0.000628107 -0.001864280 ------------------------------------------------------------------- Cartesian Forces: Max 0.008234995 RMS 0.002450305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010882338 RMS 0.001573310 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 13 14 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 --- -0.08352 -0.00078 0.00404 0.00536 0.00969 Eigenvalues --- 0.01393 0.01837 0.02034 0.02182 0.02252 Eigenvalues --- 0.02736 0.03044 0.03231 0.03635 0.03899 Eigenvalues --- 0.04042 0.04812 0.05029 0.05159 0.05352 Eigenvalues --- 0.06723 0.06987 0.07417 0.07598 0.08189 Eigenvalues --- 0.08654 0.08875 0.09165 0.09832 0.10335 Eigenvalues --- 0.11815 0.12809 0.12893 0.14759 0.15441 Eigenvalues --- 0.15744 0.20007 0.22319 0.24964 0.25055 Eigenvalues --- 0.27621 0.29582 0.31183 0.31212 0.31231 Eigenvalues --- 0.31256 0.31387 0.31683 0.33111 0.33176 Eigenvalues --- 0.33479 0.33548 0.33861 0.33961 0.34000 Eigenvalues --- 0.34076 0.35556 0.43459 0.46778 0.53015 Eigenvalues --- 0.57213 0.94916 0.99921 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 R15 1 -0.57561 -0.51086 0.18096 -0.14738 0.14720 R11 R7 D77 D63 D28 1 0.14576 0.13557 -0.13523 -0.13176 -0.12145 RFO step: Lambda0=9.527017654D-05 Lambda=-2.52164966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.05787349 RMS(Int)= 0.00253573 Iteration 2 RMS(Cart)= 0.00248124 RMS(Int)= 0.00086677 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00086675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80150 0.00587 0.00000 0.04036 0.04007 2.84157 R2 2.90019 -0.01088 0.00000 -0.05229 -0.05292 2.84727 R3 2.12489 -0.00035 0.00000 -0.00243 -0.00243 2.12246 R4 2.13025 -0.00075 0.00000 -0.00112 -0.00112 2.12912 R5 4.13077 0.00111 0.00000 -0.20017 -0.20048 3.93029 R6 2.08153 0.00073 0.00000 0.00692 0.00692 2.08845 R7 2.63290 -0.00131 0.00000 0.01515 0.01610 2.64900 R8 2.80976 0.00251 0.00000 0.00919 0.00888 2.81864 R9 4.10839 0.00024 0.00000 0.11838 0.11834 4.22672 R10 2.08363 -0.00057 0.00000 -0.00316 -0.00316 2.08047 R11 2.64104 -0.00482 0.00000 -0.02187 -0.02162 2.61942 R12 2.12499 -0.00067 0.00000 -0.00183 -0.00183 2.12315 R13 2.12842 -0.00035 0.00000 -0.00101 -0.00101 2.12741 R14 2.06428 -0.00060 0.00000 0.00439 0.00439 2.06867 R15 2.66952 -0.00695 0.00000 -0.01168 -0.01171 2.65782 R16 2.81360 -0.00292 0.00000 0.00914 0.00931 2.82291 R17 2.06554 -0.00038 0.00000 -0.00322 -0.00322 2.06232 R18 2.82095 -0.00337 0.00000 -0.02052 -0.02036 2.80059 R19 2.07873 -0.00058 0.00000 -0.00301 -0.00301 2.07571 R20 2.64540 -0.00293 0.00000 -0.00847 -0.00721 2.63820 R21 2.07727 0.00021 0.00000 0.00077 0.00077 2.07804 R22 2.30956 -0.00482 0.00000 -0.00565 -0.00565 2.30391 R23 2.67194 -0.00475 0.00000 -0.01812 -0.01859 2.65335 R24 2.31032 -0.00539 0.00000 -0.00618 -0.00618 2.30414 R25 2.66776 -0.00387 0.00000 -0.00415 -0.00463 2.66313 A1 1.98591 -0.00098 0.00000 -0.00654 -0.00870 1.97721 A2 1.91629 0.00132 0.00000 0.02290 0.02379 1.94008 A3 1.86116 0.00182 0.00000 0.01154 0.01162 1.87278 A4 1.92625 -0.00075 0.00000 -0.01746 -0.01700 1.90924 A5 1.91405 -0.00125 0.00000 -0.02185 -0.02096 1.89309 A6 1.85455 -0.00003 0.00000 0.01356 0.01275 1.86730 A7 1.75100 -0.00023 0.00000 0.04659 0.04705 1.79805 A8 2.02040 0.00012 0.00000 -0.01138 -0.01427 2.00614 A9 2.09093 0.00032 0.00000 -0.02374 -0.02765 2.06328 A10 1.69667 0.00011 0.00000 0.03114 0.03163 1.72830 A11 1.60097 -0.00020 0.00000 0.05108 0.05192 1.65289 A12 2.10844 -0.00032 0.00000 -0.01366 -0.01670 2.09174 A13 1.73594 -0.00003 0.00000 -0.04251 -0.04155 1.69439 A14 2.02413 -0.00011 0.00000 0.00367 0.00245 2.02658 A15 2.07855 0.00100 0.00000 0.02873 0.02631 2.10485 A16 1.71402 -0.00047 0.00000 -0.01682 -0.01702 1.69700 A17 1.63443 0.00003 0.00000 -0.02479 -0.02438 1.61005 A18 2.10242 -0.00070 0.00000 0.00269 0.00216 2.10458 A19 1.97675 0.00093 0.00000 0.00637 0.00422 1.98097 A20 1.92702 -0.00113 0.00000 -0.01023 -0.00929 1.91773 A21 1.91711 -0.00160 0.00000 -0.02466 -0.02445 1.89266 A22 1.92394 0.00043 0.00000 0.00039 0.00077 1.92471 A23 1.86593 0.00072 0.00000 0.02421 0.02523 1.89115 A24 1.84767 0.00068 0.00000 0.00456 0.00393 1.85160 A25 1.56544 0.00011 0.00000 0.06336 0.06450 1.62995 A26 1.86399 -0.00013 0.00000 0.02445 0.02342 1.88740 A27 1.69841 0.00037 0.00000 0.01635 0.01699 1.71540 A28 2.20619 -0.00004 0.00000 -0.01276 -0.01646 2.18973 A29 2.11108 0.00014 0.00000 -0.02351 -0.02643 2.08465 A30 1.87286 -0.00023 0.00000 -0.01392 -0.01418 1.85868 A31 1.88385 -0.00014 0.00000 -0.02252 -0.02349 1.86036 A32 1.55245 -0.00012 0.00000 -0.04586 -0.04488 1.50756 A33 1.76534 -0.00006 0.00000 -0.02348 -0.02286 1.74248 A34 2.19989 0.00014 0.00000 0.01481 0.01219 2.21208 A35 1.86383 -0.00010 0.00000 0.01075 0.01056 1.87438 A36 2.09272 0.00014 0.00000 0.02482 0.02255 2.11527 A37 2.10736 -0.00006 0.00000 0.00361 0.00368 2.11103 A38 2.06311 0.00021 0.00000 0.00058 0.00005 2.06315 A39 2.09940 -0.00011 0.00000 0.00127 0.00119 2.10059 A40 2.06447 -0.00100 0.00000 -0.01399 -0.01363 2.05084 A41 2.10496 0.00085 0.00000 0.01126 0.01094 2.11589 A42 2.10101 0.00016 0.00000 0.00111 0.00103 2.10204 A43 2.35574 -0.00014 0.00000 -0.00839 -0.00860 2.34714 A44 1.89911 0.00109 0.00000 0.00647 0.00682 1.90593 A45 2.02828 -0.00094 0.00000 0.00204 0.00183 2.03011 A46 2.35247 -0.00008 0.00000 0.00522 0.00501 2.35748 A47 1.90266 0.00096 0.00000 0.00049 0.00084 1.90350 A48 2.02800 -0.00088 0.00000 -0.00581 -0.00600 2.02200 A49 1.88599 -0.00172 0.00000 -0.00345 -0.00381 1.88218 D1 -1.17458 0.00000 0.00000 0.04845 0.04909 -1.12548 D2 -2.97704 -0.00004 0.00000 -0.00905 -0.00836 -2.98540 D3 0.53636 -0.00029 0.00000 0.13070 0.13036 0.66671 D4 0.99402 -0.00069 0.00000 0.03846 0.03865 1.03267 D5 -0.80844 -0.00073 0.00000 -0.01904 -0.01880 -0.82724 D6 2.70496 -0.00098 0.00000 0.12071 0.11991 2.82487 D7 2.99617 0.00090 0.00000 0.07185 0.07263 3.06879 D8 1.19370 0.00086 0.00000 0.01435 0.01518 1.20887 D9 -1.57609 0.00061 0.00000 0.15410 0.15389 -1.42220 D10 0.05252 -0.00025 0.00000 -0.14537 -0.14493 -0.09241 D11 2.21964 0.00013 0.00000 -0.14803 -0.14797 2.07167 D12 -2.03230 -0.00065 0.00000 -0.16314 -0.16258 -2.19488 D13 -2.11070 -0.00068 0.00000 -0.15714 -0.15667 -2.26737 D14 0.05642 -0.00030 0.00000 -0.15980 -0.15971 -0.10329 D15 2.08766 -0.00108 0.00000 -0.17491 -0.17432 1.91334 D16 2.13514 0.00055 0.00000 -0.15038 -0.15030 1.98485 D17 -1.98092 0.00093 0.00000 -0.15305 -0.15334 -2.13426 D18 0.05032 0.00014 0.00000 -0.16816 -0.16795 -0.11763 D19 -3.05323 0.00012 0.00000 0.05534 0.05585 -2.99738 D20 0.99252 0.00016 0.00000 0.03928 0.03966 1.03218 D21 -0.93802 0.00030 0.00000 0.04204 0.04222 -0.89580 D22 -0.99502 0.00022 0.00000 0.06314 0.06340 -0.93162 D23 3.05073 0.00025 0.00000 0.04707 0.04721 3.09795 D24 1.12019 0.00040 0.00000 0.04984 0.04978 1.16997 D25 1.12292 -0.00013 0.00000 0.06129 0.06159 1.18451 D26 -1.11451 -0.00010 0.00000 0.04523 0.04540 -1.06911 D27 -3.04505 0.00005 0.00000 0.04799 0.04796 -2.99709 D28 -0.59491 0.00042 0.00000 -0.06182 -0.06063 -0.65554 D29 2.71694 0.00037 0.00000 -0.05117 -0.05001 2.66693 D30 1.20173 0.00009 0.00000 0.01891 0.01895 1.22068 D31 -1.76961 0.00004 0.00000 0.02955 0.02957 -1.74004 D32 2.93749 0.00005 0.00000 0.08475 0.08469 3.02218 D33 -0.03384 0.00000 0.00000 0.09539 0.09531 0.06147 D34 1.12415 0.00044 0.00000 0.05170 0.05162 1.17576 D35 -1.04465 0.00091 0.00000 0.06015 0.06013 -0.98452 D36 -3.04510 -0.00050 0.00000 0.04139 0.04101 -3.00409 D37 2.93953 -0.00015 0.00000 0.01031 0.01058 2.95012 D38 0.77074 0.00032 0.00000 0.01876 0.01910 0.78983 D39 -1.22971 -0.00109 0.00000 0.00001 -0.00003 -1.22974 D40 -0.61394 0.00016 0.00000 0.09844 0.09921 -0.51472 D41 -2.78273 0.00063 0.00000 0.10689 0.10773 -2.67500 D42 1.50000 -0.00078 0.00000 0.08813 0.08860 1.58861 D43 -1.14785 -0.00014 0.00000 0.03747 0.03741 -1.11044 D44 2.90516 -0.00021 0.00000 0.04481 0.04503 2.95018 D45 0.80544 -0.00032 0.00000 0.03158 0.03205 0.83748 D46 3.07226 0.00011 0.00000 0.04888 0.04846 3.12073 D47 0.84208 0.00004 0.00000 0.05621 0.05608 0.89816 D48 -1.25764 -0.00007 0.00000 0.04299 0.04310 -1.21454 D49 0.95180 0.00090 0.00000 0.05403 0.05332 1.00512 D50 -1.27838 0.00083 0.00000 0.06136 0.06094 -1.21744 D51 2.90508 0.00072 0.00000 0.04814 0.04796 2.95304 D52 -2.70696 -0.00013 0.00000 0.00339 0.00354 -2.70342 D53 0.60879 -0.00040 0.00000 -0.03210 -0.03211 0.57669 D54 1.77955 -0.00031 0.00000 0.06169 0.06208 1.84163 D55 -1.18789 -0.00058 0.00000 0.02620 0.02644 -1.16145 D56 0.00392 0.00036 0.00000 0.09617 0.09656 0.10048 D57 -2.96351 0.00008 0.00000 0.06068 0.06091 -2.90260 D58 0.09155 -0.00026 0.00000 -0.05388 -0.05376 0.03780 D59 1.87568 -0.00047 0.00000 -0.12598 -0.12648 1.74919 D60 -1.79433 -0.00009 0.00000 -0.02247 -0.02261 -1.81694 D61 -1.69662 -0.00028 0.00000 -0.15216 -0.15131 -1.84793 D62 0.08750 -0.00050 0.00000 -0.22426 -0.22403 -0.13653 D63 2.70068 -0.00012 0.00000 -0.12075 -0.12016 2.58052 D64 1.89783 0.00001 0.00000 -0.03139 -0.03123 1.86661 D65 -2.60123 -0.00020 0.00000 -0.10348 -0.10395 -2.70518 D66 0.01195 0.00018 0.00000 0.00002 -0.00008 0.01187 D67 -1.25214 0.00005 0.00000 0.05164 0.05109 -1.20106 D68 1.90056 -0.00022 0.00000 0.03745 0.03671 1.93727 D69 0.38938 0.00043 0.00000 0.13227 0.13173 0.52111 D70 -2.74111 0.00016 0.00000 0.11808 0.11735 -2.62375 D71 3.10782 0.00011 0.00000 0.02260 0.02315 3.13098 D72 -0.02267 -0.00016 0.00000 0.00841 0.00878 -0.01389 D73 1.18753 -0.00006 0.00000 0.03371 0.03418 1.22171 D74 -1.96596 0.00005 0.00000 0.02207 0.02280 -1.94316 D75 -3.12715 -0.00027 0.00000 0.00300 0.00260 -3.12455 D76 0.00254 -0.00016 0.00000 -0.00864 -0.00878 -0.00624 D77 -0.47514 0.00009 0.00000 0.09561 0.09603 -0.37910 D78 2.65455 0.00020 0.00000 0.08397 0.08465 2.73921 D79 0.00879 0.00004 0.00000 0.01686 0.01742 0.02621 D80 2.98052 0.00016 0.00000 0.00728 0.00791 2.98843 D81 -2.95947 -0.00024 0.00000 -0.01870 -0.01827 -2.97773 D82 0.01226 -0.00012 0.00000 -0.02829 -0.02778 -0.01551 D83 0.02419 0.00003 0.00000 -0.01375 -0.01419 0.01001 D84 -3.10865 -0.00019 0.00000 -0.02486 -0.02555 -3.13419 D85 -0.01677 0.00008 0.00000 0.01386 0.01421 -0.00257 D86 3.11541 0.00017 0.00000 0.00473 0.00535 3.12075 Item Value Threshold Converged? Maximum Force 0.010882 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.234220 0.001800 NO RMS Displacement 0.057879 0.001200 NO Predicted change in Energy=-2.048799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981417 0.716649 1.444617 2 6 0 -1.323533 1.319962 0.110426 3 6 0 -1.431721 -1.376667 0.139800 4 6 0 -0.976154 -0.790009 1.433264 5 1 0 0.010504 1.090241 1.816108 6 1 0 -1.760792 1.065271 2.179774 7 1 0 0.048352 -1.170425 1.693986 8 1 0 -1.661238 -1.154685 2.248764 9 6 0 0.260142 0.718065 -1.095948 10 1 0 -0.054639 1.347223 -1.934650 11 6 0 0.297953 -0.687879 -1.099781 12 1 0 -0.085923 -1.349180 -1.878452 13 1 0 -1.269854 -2.458421 0.014612 14 1 0 -1.185328 2.414472 0.044636 15 6 0 -2.342621 -0.702799 -0.658659 16 1 0 -2.986021 -1.246074 -1.363936 17 6 0 -2.306027 0.692762 -0.668254 18 1 0 -2.909371 1.260907 -1.391038 19 6 0 1.382241 1.170142 -0.219582 20 6 0 1.418707 -1.103327 -0.223615 21 8 0 1.811703 2.257699 0.125633 22 8 0 1.900946 -2.171313 0.113338 23 8 0 2.049958 0.046115 0.292470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503694 0.000000 3 C 2.507447 2.698958 0.000000 4 C 1.506710 2.514468 1.491562 0.000000 5 H 1.123159 2.177563 3.312953 2.157639 0.000000 6 H 1.126684 2.130319 3.198882 2.148255 1.808415 7 H 2.164176 3.254498 2.156072 1.123524 2.264279 8 H 2.147254 3.287919 2.132999 1.125775 2.832245 9 C 2.827710 2.079819 2.962663 3.193686 2.946338 10 H 3.560335 2.406901 3.690430 4.093873 3.760115 11 C 3.175444 2.850482 2.236686 2.837269 3.427352 12 H 4.014019 3.551286 2.425958 3.474571 4.428301 13 H 3.494163 3.779979 1.100938 2.209622 4.180635 14 H 2.210007 1.105161 3.800329 3.498677 2.514302 15 C 2.879492 2.391985 1.386137 2.500196 3.857028 16 H 3.969721 3.394429 2.166593 3.474462 4.954817 17 C 2.493869 1.401791 2.387446 2.895436 3.419994 18 H 3.471910 2.184665 3.388762 3.990020 4.340574 19 C 2.926106 2.729939 3.812319 3.483694 2.456030 20 C 3.443241 3.674751 2.886472 2.928954 3.309871 21 O 3.451968 3.272506 4.871203 4.332502 2.732212 22 O 4.291928 4.752502 3.426198 3.453680 4.136536 23 O 3.311540 3.610578 3.764267 3.340340 2.751553 6 7 8 9 10 6 H 0.000000 7 H 2.916733 0.000000 8 H 2.223259 1.797422 0.000000 9 C 3.864593 3.375645 4.287889 0.000000 10 H 4.463064 4.417710 5.132413 1.094691 0.000000 11 C 4.250582 2.846100 3.907569 1.406457 2.227772 12 H 5.010385 3.579427 4.421918 2.237314 2.697170 13 H 4.164775 2.493371 2.616170 3.696524 4.445143 14 H 2.590427 4.134466 4.221795 2.503620 2.516953 15 C 3.394304 3.386793 3.020198 2.997407 3.326501 16 H 4.404700 4.308599 3.849026 3.803582 3.955239 17 C 2.923578 3.820307 3.512522 2.601689 2.664738 18 H 3.756089 4.916998 4.543245 3.229174 2.907312 19 C 3.955574 3.304430 4.556350 1.493820 2.244424 20 C 4.537434 2.357873 3.949855 2.328241 3.332204 21 O 4.290000 4.161872 5.311627 2.504012 2.925228 22 O 5.306030 2.632931 4.275831 3.535974 4.516488 23 O 4.372918 2.729587 4.363713 2.362766 3.329005 11 12 13 14 15 11 C 0.000000 12 H 1.091334 0.000000 13 H 2.614328 2.493151 0.000000 14 H 3.624141 4.367154 4.873719 0.000000 15 C 2.677209 2.645448 2.164794 3.398725 0.000000 16 H 3.341534 2.947190 2.513047 4.315805 1.098420 17 C 2.978775 3.250072 3.386726 2.174503 1.396073 18 H 3.764243 3.875821 4.300844 2.522736 2.171111 19 C 2.324364 3.354748 4.500547 2.865411 4.192290 20 C 1.482009 2.250075 3.020164 4.384959 3.807529 21 O 3.531219 4.541686 5.634724 3.002222 5.161208 22 O 2.498363 2.931003 3.185302 5.528040 4.556356 23 O 2.355128 3.349886 4.167861 4.017165 4.556344 16 17 18 19 20 16 H 0.000000 17 C 2.169205 0.000000 18 H 2.508299 1.099649 0.000000 19 C 5.121461 3.746001 4.449549 0.000000 20 C 4.552179 4.159000 5.068011 2.273765 0.000000 21 O 6.124819 4.476046 5.057908 1.219177 3.401899 22 O 5.188531 5.149022 6.097739 3.397824 1.219297 23 O 5.456604 4.507300 5.376324 1.404093 1.409269 21 22 23 21 O 0.000000 22 O 4.429928 0.000000 23 O 2.230628 2.229637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923826 0.727724 1.454263 2 6 0 -1.253115 1.360564 0.130564 3 6 0 -1.463293 -1.330196 0.127149 4 6 0 -0.975811 -0.777785 1.424053 5 1 0 0.084397 1.058738 1.822232 6 1 0 -1.683707 1.096154 2.200091 7 1 0 0.035512 -1.199995 1.671583 8 1 0 -1.667910 -1.126681 2.240534 9 6 0 0.297211 0.714658 -1.096196 10 1 0 0.000049 1.365951 -1.924363 11 6 0 0.281630 -0.691545 -1.117895 12 1 0 -0.133066 -1.327836 -1.901586 13 1 0 -1.343552 -2.415610 -0.012863 14 1 0 -1.074001 2.449813 0.077314 15 6 0 -2.354121 -0.612189 -0.655326 16 1 0 -3.023101 -1.121669 -1.362025 17 6 0 -2.264687 0.780996 -0.647793 18 1 0 -2.851614 1.380759 -1.358448 19 6 0 1.442396 1.112712 -0.223497 20 6 0 1.392557 -1.160271 -0.256218 21 8 0 1.915462 2.178737 0.131734 22 8 0 1.836525 -2.249960 0.063401 23 8 0 2.070931 -0.042230 0.268979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256590 0.8852853 0.6796417 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 471.2611605171 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.013770 -0.002867 -0.005052 Ang= 1.71 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) = -0.490107191887E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.001628962 0.010483699 -0.006208613 2 6 -0.001255366 0.001946429 0.006922396 3 6 0.010713936 -0.002578010 0.004050680 4 6 -0.001348886 -0.009843144 -0.001537337 5 1 -0.000317912 0.002412873 -0.001373788 6 1 0.000793918 0.002345594 -0.000721183 7 1 0.000259118 -0.001765867 0.000455727 8 1 -0.000784829 -0.002486348 -0.000776224 9 6 -0.000569202 0.007373853 0.002149672 10 1 -0.000819569 -0.000040592 0.000091746 11 6 -0.007157311 -0.009449781 0.002258895 12 1 0.001705094 0.000416916 -0.000967677 13 1 -0.000393775 -0.000835027 0.000745274 14 1 0.001174249 -0.001449799 -0.000705732 15 6 -0.005962478 0.005479788 -0.002515165 16 1 0.000082229 -0.000551403 -0.001227418 17 6 0.001040129 -0.001935791 -0.000732583 18 1 0.000386376 0.000317186 0.000735155 19 6 -0.000422775 0.001128526 -0.001220024 20 6 0.000451582 -0.000588339 -0.004097852 21 8 0.001228046 0.003115186 0.000676951 22 8 0.001071804 -0.003760968 0.001611448 23 8 0.001754585 0.000265019 0.002385653 ------------------------------------------------------------------- Cartesian Forces: Max 0.010713936 RMS 0.003451858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013581727 RMS 0.001819429 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 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 --- -0.08689 0.00100 0.00328 0.00753 0.00950 Eigenvalues --- 0.01378 0.01833 0.02029 0.02183 0.02263 Eigenvalues --- 0.02697 0.03207 0.03248 0.03658 0.03896 Eigenvalues --- 0.04028 0.04867 0.05035 0.05130 0.05386 Eigenvalues --- 0.06634 0.06939 0.07406 0.07607 0.08150 Eigenvalues --- 0.08642 0.09082 0.09249 0.09625 0.10304 Eigenvalues --- 0.11736 0.12783 0.12920 0.14755 0.15484 Eigenvalues --- 0.15766 0.19975 0.22342 0.24964 0.25056 Eigenvalues --- 0.27791 0.29560 0.31190 0.31212 0.31233 Eigenvalues --- 0.31274 0.31375 0.31674 0.33171 0.33285 Eigenvalues --- 0.33520 0.33559 0.33865 0.33962 0.34003 Eigenvalues --- 0.34606 0.35573 0.43442 0.46830 0.53171 Eigenvalues --- 0.57354 0.94917 1.00023 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.54728 0.54053 -0.16847 -0.14848 -0.14626 D78 D63 R7 D28 D3 1 0.14218 0.13829 -0.13594 0.12765 -0.12688 RFO step: Lambda0=2.932703666D-04 Lambda=-2.50851122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02747710 RMS(Int)= 0.00054171 Iteration 2 RMS(Cart)= 0.00063512 RMS(Int)= 0.00028695 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84157 -0.00733 0.00000 -0.02380 -0.02371 2.81786 R2 2.84727 0.01358 0.00000 0.02809 0.02815 2.87542 R3 2.12246 0.00007 0.00000 0.00101 0.00101 2.12347 R4 2.12912 -0.00029 0.00000 -0.00110 -0.00110 2.12802 R5 3.93029 -0.00114 0.00000 0.12777 0.12768 4.05797 R6 2.08845 -0.00125 0.00000 -0.00493 -0.00493 2.08353 R7 2.64900 0.00051 0.00000 -0.01208 -0.01181 2.63719 R8 2.81864 -0.00337 0.00000 -0.00460 -0.00465 2.81399 R9 4.22672 -0.00292 0.00000 -0.08207 -0.08212 4.14460 R10 2.08047 0.00068 0.00000 0.00192 0.00192 2.08239 R11 2.61942 0.00784 0.00000 0.01325 0.01316 2.63258 R12 2.12315 0.00094 0.00000 0.00117 0.00117 2.12432 R13 2.12741 0.00072 0.00000 0.00093 0.00093 2.12834 R14 2.06867 0.00014 0.00000 -0.00310 -0.00310 2.06556 R15 2.65782 0.00824 0.00000 0.00713 0.00696 2.66478 R16 2.82291 0.00175 0.00000 -0.00754 -0.00752 2.81539 R17 2.06232 -0.00016 0.00000 0.00120 0.00120 2.06352 R18 2.80059 0.00126 0.00000 0.00779 0.00782 2.80841 R19 2.07571 0.00101 0.00000 0.00204 0.00204 2.07776 R20 2.63820 0.00022 0.00000 0.00048 0.00067 2.63887 R21 2.07804 -0.00053 0.00000 -0.00058 -0.00058 2.07745 R22 2.30391 0.00340 0.00000 0.00224 0.00224 2.30615 R23 2.65335 0.00371 0.00000 0.00867 0.00859 2.66195 R24 2.30414 0.00416 0.00000 0.00220 0.00220 2.30634 R25 2.66313 0.00406 0.00000 0.00192 0.00185 2.66499 A1 1.97721 0.00104 0.00000 0.00361 0.00354 1.98075 A2 1.94008 -0.00170 0.00000 -0.01343 -0.01344 1.92664 A3 1.87278 -0.00188 0.00000 -0.00247 -0.00252 1.87026 A4 1.90924 0.00115 0.00000 0.01035 0.01032 1.91956 A5 1.89309 0.00153 0.00000 0.01135 0.01142 1.90451 A6 1.86730 -0.00020 0.00000 -0.00990 -0.01003 1.85726 A7 1.79805 0.00000 0.00000 -0.03943 -0.03920 1.75885 A8 2.00614 -0.00021 0.00000 0.01533 0.01379 2.01993 A9 2.06328 0.00033 0.00000 0.01967 0.01819 2.08147 A10 1.72830 -0.00015 0.00000 -0.02228 -0.02199 1.70632 A11 1.65289 -0.00056 0.00000 -0.02739 -0.02698 1.62591 A12 2.09174 0.00026 0.00000 0.01088 0.00939 2.10112 A13 1.69439 0.00102 0.00000 0.03325 0.03338 1.72777 A14 2.02658 0.00021 0.00000 -0.00229 -0.00254 2.02404 A15 2.10485 -0.00118 0.00000 -0.00958 -0.01019 2.09466 A16 1.69700 0.00002 0.00000 0.00333 0.00327 1.70027 A17 1.61005 -0.00066 0.00000 0.00166 0.00188 1.61193 A18 2.10458 0.00085 0.00000 -0.00052 -0.00055 2.10403 A19 1.98097 -0.00168 0.00000 0.00034 0.00015 1.98112 A20 1.91773 0.00153 0.00000 0.00292 0.00298 1.92071 A21 1.89266 0.00201 0.00000 0.01177 0.01181 1.90447 A22 1.92471 -0.00038 0.00000 -0.00133 -0.00127 1.92344 A23 1.89115 -0.00082 0.00000 -0.01467 -0.01461 1.87655 A24 1.85160 -0.00058 0.00000 0.00099 0.00088 1.85248 A25 1.62995 -0.00094 0.00000 -0.05053 -0.05035 1.57959 A26 1.88740 0.00046 0.00000 -0.00542 -0.00600 1.88140 A27 1.71540 0.00095 0.00000 0.01925 0.01950 1.73491 A28 2.18973 -0.00029 0.00000 0.00617 0.00528 2.19501 A29 2.08465 0.00018 0.00000 0.01265 0.01249 2.09714 A30 1.85868 -0.00004 0.00000 0.00636 0.00634 1.86502 A31 1.86036 -0.00025 0.00000 0.00863 0.00824 1.86860 A32 1.50756 0.00052 0.00000 0.03853 0.03882 1.54638 A33 1.74248 0.00072 0.00000 -0.00178 -0.00158 1.74090 A34 2.21208 -0.00007 0.00000 -0.00770 -0.00846 2.20362 A35 1.87438 -0.00011 0.00000 -0.00503 -0.00509 1.86929 A36 2.11527 -0.00025 0.00000 -0.00835 -0.00890 2.10637 A37 2.11103 -0.00014 0.00000 -0.00342 -0.00349 2.10754 A38 2.06315 -0.00011 0.00000 -0.00022 -0.00028 2.06287 A39 2.10059 0.00018 0.00000 0.00042 0.00027 2.10087 A40 2.05084 0.00160 0.00000 0.00886 0.00924 2.06008 A41 2.11589 -0.00139 0.00000 -0.00746 -0.00770 2.10819 A42 2.10204 -0.00019 0.00000 -0.00025 -0.00040 2.10164 A43 2.34714 0.00019 0.00000 0.00519 0.00518 2.35232 A44 1.90593 -0.00077 0.00000 -0.00230 -0.00228 1.90365 A45 2.03011 0.00059 0.00000 -0.00288 -0.00290 2.02722 A46 2.35748 0.00011 0.00000 -0.00257 -0.00264 2.35484 A47 1.90350 -0.00063 0.00000 -0.00023 -0.00024 1.90326 A48 2.02200 0.00053 0.00000 0.00315 0.00308 2.02509 A49 1.88218 0.00156 0.00000 0.00132 0.00123 1.88341 D1 -1.12548 0.00031 0.00000 -0.00973 -0.00956 -1.13504 D2 -2.98540 0.00057 0.00000 0.03228 0.03267 -2.95273 D3 0.66671 -0.00024 0.00000 -0.05903 -0.05922 0.60749 D4 1.03267 0.00130 0.00000 -0.00373 -0.00370 1.02898 D5 -0.82724 0.00155 0.00000 0.03828 0.03853 -0.78871 D6 2.82487 0.00075 0.00000 -0.05303 -0.05337 2.77150 D7 3.06879 -0.00097 0.00000 -0.02438 -0.02426 3.04453 D8 1.20887 -0.00071 0.00000 0.01763 0.01797 1.22684 D9 -1.42220 -0.00152 0.00000 -0.07367 -0.07393 -1.49613 D10 -0.09241 0.00050 0.00000 0.05225 0.05219 -0.04021 D11 2.07167 -0.00006 0.00000 0.05300 0.05292 2.12460 D12 -2.19488 0.00120 0.00000 0.06235 0.06234 -2.13255 D13 -2.26737 0.00108 0.00000 0.05928 0.05930 -2.20807 D14 -0.10329 0.00053 0.00000 0.06002 0.06003 -0.04326 D15 1.91334 0.00179 0.00000 0.06938 0.06944 1.98278 D16 1.98485 -0.00017 0.00000 0.05909 0.05909 2.04394 D17 -2.13426 -0.00073 0.00000 0.05984 0.05982 -2.07444 D18 -0.11763 0.00054 0.00000 0.06919 0.06923 -0.04840 D19 -2.99738 0.00012 0.00000 0.01659 0.01700 -2.98038 D20 1.03218 0.00073 0.00000 0.03540 0.03530 1.06748 D21 -0.89580 0.00026 0.00000 0.02220 0.02221 -0.87359 D22 -0.93162 -0.00016 0.00000 0.01321 0.01361 -0.91801 D23 3.09795 0.00045 0.00000 0.03201 0.03191 3.12986 D24 1.16997 -0.00002 0.00000 0.01881 0.01882 1.18878 D25 1.18451 -0.00005 0.00000 0.01367 0.01372 1.19823 D26 -1.06911 0.00056 0.00000 0.03248 0.03202 -1.03709 D27 -2.99709 0.00009 0.00000 0.01928 0.01892 -2.97817 D28 -0.65554 0.00005 0.00000 0.04182 0.04218 -0.61336 D29 2.66693 -0.00006 0.00000 0.03459 0.03497 2.70191 D30 1.22068 -0.00020 0.00000 -0.01515 -0.01519 1.20549 D31 -1.74004 -0.00031 0.00000 -0.02237 -0.02240 -1.76243 D32 3.02218 -0.00066 0.00000 -0.05558 -0.05555 2.96664 D33 0.06147 -0.00077 0.00000 -0.06281 -0.06275 -0.00128 D34 1.17576 -0.00033 0.00000 -0.00842 -0.00846 1.16730 D35 -0.98452 -0.00081 0.00000 -0.01148 -0.01151 -0.99602 D36 -3.00409 0.00056 0.00000 -0.00358 -0.00366 -3.00775 D37 2.95012 0.00027 0.00000 0.01234 0.01235 2.96247 D38 0.78983 -0.00020 0.00000 0.00928 0.00931 0.79914 D39 -1.22974 0.00116 0.00000 0.01718 0.01716 -1.21258 D40 -0.51472 0.00005 0.00000 -0.02880 -0.02875 -0.54347 D41 -2.67500 -0.00043 0.00000 -0.03187 -0.03179 -2.70680 D42 1.58861 0.00094 0.00000 -0.02396 -0.02394 1.56466 D43 -1.11044 0.00054 0.00000 0.03541 0.03566 -1.07477 D44 2.95018 0.00048 0.00000 0.02967 0.02967 2.97986 D45 0.83748 0.00063 0.00000 0.03187 0.03201 0.86949 D46 3.12073 0.00011 0.00000 0.03016 0.03022 -3.13224 D47 0.89816 0.00005 0.00000 0.02442 0.02423 0.92239 D48 -1.21454 0.00019 0.00000 0.02663 0.02656 -1.18798 D49 1.00512 -0.00065 0.00000 0.02999 0.03004 1.03517 D50 -1.21744 -0.00071 0.00000 0.02425 0.02405 -1.19339 D51 2.95304 -0.00056 0.00000 0.02646 0.02639 2.97943 D52 -2.70342 -0.00018 0.00000 -0.01351 -0.01336 -2.71678 D53 0.57669 0.00037 0.00000 0.01274 0.01275 0.58943 D54 1.84163 -0.00081 0.00000 -0.05209 -0.05194 1.78969 D55 -1.16145 -0.00026 0.00000 -0.02584 -0.02584 -1.18729 D56 0.10048 -0.00056 0.00000 -0.05692 -0.05684 0.04365 D57 -2.90260 -0.00001 0.00000 -0.03068 -0.03073 -2.93333 D58 0.03780 -0.00075 0.00000 -0.03689 -0.03693 0.00086 D59 1.74919 -0.00030 0.00000 0.01742 0.01715 1.76634 D60 -1.81694 -0.00141 0.00000 -0.03643 -0.03648 -1.85343 D61 -1.84793 0.00030 0.00000 0.03273 0.03296 -1.81497 D62 -0.13653 0.00075 0.00000 0.08705 0.08704 -0.04949 D63 2.58052 -0.00036 0.00000 0.03319 0.03340 2.61392 D64 1.86661 0.00048 0.00000 -0.01474 -0.01474 1.85187 D65 -2.70518 0.00093 0.00000 0.03957 0.03934 -2.66583 D66 0.01187 -0.00018 0.00000 -0.01429 -0.01429 -0.00242 D67 -1.20106 0.00048 0.00000 0.00492 0.00471 -1.19635 D68 1.93727 0.00070 0.00000 0.00919 0.00893 1.94620 D69 0.52111 -0.00001 0.00000 -0.03992 -0.03993 0.48118 D70 -2.62375 0.00021 0.00000 -0.03565 -0.03571 -2.65946 D71 3.13098 -0.00036 0.00000 0.00175 0.00187 3.13285 D72 -0.01389 -0.00014 0.00000 0.00602 0.00609 -0.00780 D73 1.22171 -0.00008 0.00000 -0.00910 -0.00886 1.21285 D74 -1.94316 0.00049 0.00000 0.01104 0.01131 -1.93185 D75 -3.12455 -0.00010 0.00000 -0.00193 -0.00206 -3.12661 D76 -0.00624 0.00047 0.00000 0.01821 0.01811 0.01187 D77 -0.37910 -0.00108 0.00000 -0.05205 -0.05204 -0.43114 D78 2.73921 -0.00052 0.00000 -0.03191 -0.03186 2.70734 D79 0.02621 -0.00054 0.00000 -0.02328 -0.02302 0.00319 D80 2.98843 -0.00057 0.00000 -0.01691 -0.01664 2.97178 D81 -2.97773 0.00003 0.00000 0.00311 0.00329 -2.97444 D82 -0.01551 0.00000 0.00000 0.00949 0.00967 -0.00584 D83 0.01001 0.00045 0.00000 0.00529 0.00522 0.01523 D84 -3.13419 0.00063 0.00000 0.00870 0.00857 -3.12562 D85 -0.00257 -0.00056 0.00000 -0.01424 -0.01417 -0.01674 D86 3.12075 -0.00012 0.00000 0.00149 0.00165 3.12240 Item Value Threshold Converged? Maximum Force 0.013582 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.106282 0.001800 NO RMS Displacement 0.027564 0.001200 NO Predicted change in Energy=-1.282761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997298 0.743539 1.448509 2 6 0 -1.379776 1.340998 0.136918 3 6 0 -1.395180 -1.369462 0.138035 4 6 0 -0.976795 -0.777902 1.438971 5 1 0 -0.000025 1.138930 1.782866 6 1 0 -1.750514 1.097538 2.207097 7 1 0 0.044242 -1.151351 1.724834 8 1 0 -1.682724 -1.161281 2.228382 9 6 0 0.270204 0.714184 -1.086162 10 1 0 -0.075233 1.358108 -1.899054 11 6 0 0.284521 -0.695808 -1.100936 12 1 0 -0.085267 -1.337035 -1.903730 13 1 0 -1.229612 -2.453047 0.025193 14 1 0 -1.228831 2.429243 0.044370 15 6 0 -2.324865 -0.708125 -0.661369 16 1 0 -2.936554 -1.262005 -1.387976 17 6 0 -2.319803 0.688296 -0.661743 18 1 0 -2.922840 1.246839 -1.391760 19 6 0 1.397902 1.148600 -0.214840 20 6 0 1.418849 -1.130356 -0.244722 21 8 0 1.845273 2.227839 0.137834 22 8 0 1.890747 -2.208378 0.078859 23 8 0 2.059444 0.009365 0.283936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491147 0.000000 3 C 2.518020 2.710504 0.000000 4 C 1.521609 2.519419 1.489102 0.000000 5 H 1.123691 2.157241 3.308165 2.178667 0.000000 6 H 1.126102 2.117159 3.239348 2.169317 1.801638 7 H 2.179855 3.280412 2.153471 1.124144 2.291444 8 H 2.169412 3.275271 2.120277 1.126270 2.884603 9 C 2.834076 2.147383 2.934918 3.187104 2.912860 10 H 3.526199 2.418120 3.651250 4.064206 3.689204 11 C 3.196005 2.907016 2.193229 2.837039 3.429802 12 H 4.049456 3.607195 2.426051 3.504441 4.441695 13 H 3.506845 3.798659 1.101954 2.206535 4.183730 14 H 2.206085 1.102554 3.803499 3.506310 2.489425 15 C 2.884675 2.393608 1.393101 2.496716 3.845878 16 H 3.978514 3.394773 2.171656 3.473707 4.943878 17 C 2.491031 1.395539 2.393520 2.892474 3.400081 18 H 3.468163 2.174113 3.393973 3.987444 4.316566 19 C 2.944111 2.806465 3.777097 3.476448 2.438262 20 C 3.495180 3.753071 2.849988 2.949265 3.357675 21 O 3.464278 3.344761 4.841602 4.323368 2.701291 22 O 4.350926 4.826775 3.391843 3.481231 4.205131 23 O 3.352449 3.690947 3.722483 3.342551 2.786417 6 7 8 9 10 6 H 0.000000 7 H 2.917401 0.000000 8 H 2.259937 1.798908 0.000000 9 C 3.882759 3.381269 4.279895 0.000000 10 H 4.442402 4.409560 5.095790 1.093050 0.000000 11 C 4.277913 2.872321 3.895007 1.410142 2.232708 12 H 5.059555 3.635619 4.433634 2.236577 2.695166 13 H 4.199845 2.491164 2.593841 3.676400 4.422694 14 H 2.592870 4.155156 4.227031 2.542958 2.501003 15 C 3.437790 3.391620 2.994722 2.989615 3.295759 16 H 4.460794 4.311261 3.828875 3.778851 3.913228 17 C 2.953271 3.829981 3.489932 2.624679 2.649090 18 H 3.787930 4.926261 4.521323 3.251560 2.894580 19 C 3.972519 3.299167 4.560169 1.489840 2.247353 20 C 4.584735 2.401903 3.966984 2.330179 3.340891 21 O 4.299897 4.145022 5.320084 2.504029 2.931499 22 O 5.358849 2.690004 4.299600 3.539040 4.527366 23 O 4.404367 2.735779 4.376655 2.361211 3.337873 11 12 13 14 15 11 C 0.000000 12 H 1.091967 0.000000 13 H 2.578499 2.505145 0.000000 14 H 3.656214 4.391774 4.882327 0.000000 15 C 2.646180 2.637194 2.171567 3.397415 0.000000 16 H 3.283031 2.898529 2.515806 4.311989 1.099502 17 C 2.981801 3.261541 3.395354 2.172489 1.396430 18 H 3.761066 3.871736 4.308589 2.515992 2.170928 19 C 2.329512 3.351197 4.464673 2.933762 4.183994 20 C 1.486148 2.248863 2.972661 4.445732 3.790418 21 O 3.538108 4.539085 5.601634 3.082111 5.162234 22 O 2.501949 2.931643 3.130397 5.589319 4.535426 23 O 2.359130 3.346410 4.116833 4.089737 4.542088 16 17 18 19 20 16 H 0.000000 17 C 2.170593 0.000000 18 H 2.508885 1.099341 0.000000 19 C 5.096545 3.772655 4.479241 0.000000 20 C 4.504875 4.178387 5.081045 2.279248 0.000000 21 O 6.113344 4.511914 5.102638 1.220360 3.406709 22 O 5.133232 5.164101 6.105069 3.405651 1.220460 23 O 5.419564 4.531342 5.400227 1.408642 1.410250 21 22 23 21 O 0.000000 22 O 4.436843 0.000000 23 O 2.233572 2.233584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973187 0.765939 1.435783 2 6 0 -1.354273 1.351755 0.118547 3 6 0 -1.385528 -1.358405 0.148319 4 6 0 -0.961599 -0.755612 1.442286 5 1 0 0.026919 1.158981 1.764402 6 1 0 -1.723098 1.132337 2.191753 7 1 0 0.057696 -1.132005 1.730497 8 1 0 -1.668487 -1.126491 2.236793 9 6 0 0.290044 0.702401 -1.100394 10 1 0 -0.052929 1.339725 -1.919507 11 6 0 0.296089 -0.707728 -1.100295 12 1 0 -0.078733 -1.355212 -1.895698 13 1 0 -1.226483 -2.444073 0.046674 14 1 0 -1.197115 2.438059 0.014276 15 6 0 -2.312614 -0.700099 -0.656587 16 1 0 -2.928700 -1.258020 -1.376356 17 6 0 -2.299384 0.696186 -0.671720 18 1 0 -2.900318 1.250521 -1.406663 19 6 0 1.421663 1.139366 -0.235455 20 6 0 1.429232 -1.139862 -0.241294 21 8 0 1.875905 2.219625 0.105107 22 8 0 1.895337 -2.217158 0.092926 23 8 0 2.077332 0.001598 0.274304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202030 0.8807616 0.6755343 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 470.5665868406 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.009892 0.001999 -0.013386 Ang= 1.92 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) = -0.503306467696E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184170 0.000237951 -0.000503990 2 6 -0.001012853 0.000517303 0.001101938 3 6 0.001330359 0.000303072 -0.000306944 4 6 -0.000185680 -0.000355404 0.000189110 5 1 0.000110778 0.000115675 -0.000287952 6 1 0.000110305 0.000124558 0.000123401 7 1 0.000005099 -0.000054852 0.000092403 8 1 -0.000142906 -0.000068658 -0.000220886 9 6 0.000812900 -0.000132311 -0.000129185 10 1 -0.000373618 0.000095197 0.000116814 11 6 -0.001394820 -0.000351964 0.000372057 12 1 0.000470750 0.000127441 -0.000331113 13 1 -0.000181695 -0.000088972 0.000153465 14 1 0.000298514 -0.000091357 -0.000165715 15 6 -0.000407293 -0.000295334 0.000083151 16 1 0.000079898 -0.000033981 -0.000129374 17 6 0.000153208 0.000031838 -0.000428674 18 1 -0.000136035 0.000060484 0.000042172 19 6 -0.000040309 -0.000065609 0.000018863 20 6 -0.000087822 -0.000069634 -0.000017956 21 8 0.000124370 0.000321412 0.000010559 22 8 0.000131523 -0.000337384 0.000119230 23 8 0.000151157 0.000010530 0.000098627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394820 RMS 0.000374482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530956 RMS 0.000129173 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08819 0.00048 0.00416 0.00709 0.00908 Eigenvalues --- 0.01372 0.01831 0.02033 0.02182 0.02256 Eigenvalues --- 0.02711 0.03097 0.03250 0.03639 0.03902 Eigenvalues --- 0.04039 0.04795 0.05036 0.05139 0.05373 Eigenvalues --- 0.06730 0.06947 0.07445 0.07557 0.08178 Eigenvalues --- 0.08658 0.08995 0.09307 0.09656 0.10349 Eigenvalues --- 0.11817 0.12873 0.12888 0.14785 0.15451 Eigenvalues --- 0.15751 0.20014 0.22342 0.24965 0.25061 Eigenvalues --- 0.27823 0.29603 0.31190 0.31211 0.31233 Eigenvalues --- 0.31274 0.31378 0.31687 0.33170 0.33319 Eigenvalues --- 0.33534 0.33579 0.33865 0.33963 0.34003 Eigenvalues --- 0.34709 0.35568 0.43447 0.46841 0.53284 Eigenvalues --- 0.57422 0.94917 1.00048 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.55000 0.53878 -0.16587 -0.14971 -0.14666 D63 D78 R7 D28 D3 1 0.13984 0.13842 -0.13608 0.12875 -0.12849 RFO step: Lambda0=6.516825940D-07 Lambda=-3.81498866D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04204837 RMS(Int)= 0.00117076 Iteration 2 RMS(Cart)= 0.00135359 RMS(Int)= 0.00032824 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00032824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81786 -0.00041 0.00000 0.00214 0.00199 2.81985 R2 2.87542 0.00047 0.00000 -0.01160 -0.01194 2.86349 R3 2.12347 0.00005 0.00000 0.00141 0.00141 2.12488 R4 2.12802 0.00005 0.00000 0.00013 0.00013 2.12815 R5 4.05797 0.00022 0.00000 0.08447 0.08446 4.14243 R6 2.08353 -0.00004 0.00000 0.00018 0.00018 2.08370 R7 2.63719 0.00028 0.00000 0.00183 0.00201 2.63919 R8 2.81399 -0.00012 0.00000 0.00699 0.00686 2.82085 R9 4.14460 -0.00053 0.00000 -0.10034 -0.10040 4.04420 R10 2.08239 0.00004 0.00000 0.00071 0.00071 2.08310 R11 2.63258 0.00029 0.00000 0.00176 0.00202 2.63460 R12 2.12432 0.00005 0.00000 -0.00180 -0.00180 2.12253 R13 2.12834 -0.00004 0.00000 -0.00088 -0.00088 2.12746 R14 2.06556 0.00009 0.00000 -0.00150 -0.00150 2.06407 R15 2.66478 0.00019 0.00000 -0.00246 -0.00248 2.66230 R16 2.81539 0.00017 0.00000 -0.00753 -0.00752 2.80786 R17 2.06352 0.00001 0.00000 0.00343 0.00343 2.06695 R18 2.80841 0.00024 0.00000 0.00817 0.00822 2.81663 R19 2.07776 0.00006 0.00000 -0.00065 -0.00065 2.07711 R20 2.63887 0.00034 0.00000 0.00052 0.00098 2.63985 R21 2.07745 0.00008 0.00000 0.00196 0.00196 2.07942 R22 2.30615 0.00033 0.00000 -0.00002 -0.00002 2.30612 R23 2.66195 0.00023 0.00000 0.00243 0.00234 2.66428 R24 2.30634 0.00038 0.00000 -0.00060 -0.00060 2.30574 R25 2.66499 0.00024 0.00000 -0.00390 -0.00396 2.66103 A1 1.98075 0.00013 0.00000 0.00077 -0.00090 1.97986 A2 1.92664 -0.00014 0.00000 -0.00219 -0.00174 1.92490 A3 1.87026 -0.00010 0.00000 0.01281 0.01336 1.88362 A4 1.91956 0.00005 0.00000 -0.00491 -0.00446 1.91510 A5 1.90451 0.00003 0.00000 -0.00312 -0.00262 1.90189 A6 1.85726 0.00002 0.00000 -0.00321 -0.00347 1.85379 A7 1.75885 -0.00029 0.00000 -0.03264 -0.03249 1.72636 A8 2.01993 -0.00001 0.00000 0.00273 0.00242 2.02236 A9 2.08147 0.00010 0.00000 0.01854 0.01727 2.09874 A10 1.70632 0.00002 0.00000 -0.00212 -0.00210 1.70421 A11 1.62591 0.00001 0.00000 -0.02051 -0.02017 1.60574 A12 2.10112 0.00002 0.00000 0.00215 0.00194 2.10306 A13 1.72777 -0.00003 0.00000 0.03104 0.03102 1.75878 A14 2.02404 0.00002 0.00000 -0.00275 -0.00307 2.02097 A15 2.09466 -0.00001 0.00000 -0.01321 -0.01440 2.08026 A16 1.70027 0.00002 0.00000 0.00390 0.00399 1.70426 A17 1.61193 0.00012 0.00000 0.01991 0.02022 1.63214 A18 2.10403 -0.00005 0.00000 -0.00433 -0.00459 2.09944 A19 1.98112 -0.00006 0.00000 0.00243 0.00073 1.98185 A20 1.92071 0.00007 0.00000 -0.00433 -0.00395 1.91675 A21 1.90447 0.00008 0.00000 -0.00547 -0.00485 1.89963 A22 1.92344 -0.00007 0.00000 0.00429 0.00490 1.92835 A23 1.87655 -0.00003 0.00000 -0.00474 -0.00433 1.87221 A24 1.85248 0.00001 0.00000 0.00813 0.00787 1.86036 A25 1.57959 -0.00012 0.00000 -0.02006 -0.01985 1.55974 A26 1.88140 0.00005 0.00000 -0.01736 -0.01777 1.86363 A27 1.73491 0.00001 0.00000 -0.00003 0.00019 1.73510 A28 2.19501 -0.00003 0.00000 0.00610 0.00550 2.20051 A29 2.09714 0.00004 0.00000 0.01017 0.00986 2.10700 A30 1.86502 0.00003 0.00000 0.00471 0.00475 1.86977 A31 1.86860 0.00004 0.00000 0.01806 0.01767 1.88627 A32 1.54638 0.00018 0.00000 0.02524 0.02565 1.57203 A33 1.74090 -0.00011 0.00000 0.00949 0.00968 1.75058 A34 2.20362 -0.00004 0.00000 -0.01106 -0.01190 2.19172 A35 1.86929 0.00003 0.00000 -0.00455 -0.00471 1.86458 A36 2.10637 -0.00005 0.00000 -0.01076 -0.01146 2.09491 A37 2.10754 -0.00004 0.00000 0.00115 0.00121 2.10875 A38 2.06287 0.00001 0.00000 -0.00506 -0.00524 2.05763 A39 2.10087 0.00002 0.00000 0.00288 0.00300 2.10386 A40 2.06008 -0.00010 0.00000 0.00162 0.00135 2.06143 A41 2.10819 0.00005 0.00000 0.00007 0.00019 2.10839 A42 2.10164 0.00005 0.00000 -0.00050 -0.00036 2.10128 A43 2.35232 -0.00005 0.00000 0.00221 0.00220 2.35452 A44 1.90365 -0.00003 0.00000 -0.00008 -0.00006 1.90358 A45 2.02722 0.00008 0.00000 -0.00213 -0.00214 2.02507 A46 2.35484 0.00003 0.00000 -0.00208 -0.00213 2.35271 A47 1.90326 -0.00007 0.00000 0.00047 0.00056 1.90382 A48 2.02509 0.00003 0.00000 0.00160 0.00156 2.02665 A49 1.88341 0.00005 0.00000 -0.00044 -0.00050 1.88290 D1 -1.13504 -0.00002 0.00000 -0.05276 -0.05242 -1.18745 D2 -2.95273 0.00012 0.00000 -0.03339 -0.03319 -2.98592 D3 0.60749 -0.00016 0.00000 -0.09126 -0.09136 0.51612 D4 1.02898 0.00003 0.00000 -0.06035 -0.06027 0.96870 D5 -0.78871 0.00018 0.00000 -0.04098 -0.04105 -0.82976 D6 2.77150 -0.00010 0.00000 -0.09885 -0.09922 2.67228 D7 3.04453 -0.00007 0.00000 -0.05813 -0.05781 2.98672 D8 1.22684 0.00008 0.00000 -0.03876 -0.03859 1.18826 D9 -1.49613 -0.00020 0.00000 -0.09663 -0.09676 -1.59289 D10 -0.04021 0.00015 0.00000 0.11580 0.11568 0.07546 D11 2.12460 0.00007 0.00000 0.11988 0.11961 2.24420 D12 -2.13255 0.00017 0.00000 0.12408 0.12407 -2.00847 D13 -2.20807 0.00020 0.00000 0.12190 0.12203 -2.08604 D14 -0.04326 0.00012 0.00000 0.12598 0.12596 0.08269 D15 1.98278 0.00022 0.00000 0.13018 0.13043 2.11320 D16 2.04394 0.00013 0.00000 0.13035 0.13021 2.17414 D17 -2.07444 0.00005 0.00000 0.13443 0.13413 -1.94030 D18 -0.04840 0.00015 0.00000 0.13863 0.13860 0.09021 D19 -2.98038 0.00005 0.00000 -0.02546 -0.02542 -3.00580 D20 1.06748 0.00012 0.00000 -0.01918 -0.01924 1.04825 D21 -0.87359 0.00007 0.00000 -0.01906 -0.01919 -0.89278 D22 -0.91801 -0.00003 0.00000 -0.03157 -0.03143 -0.94944 D23 3.12986 0.00004 0.00000 -0.02530 -0.02524 3.10461 D24 1.18878 -0.00001 0.00000 -0.02518 -0.02519 1.16359 D25 1.19823 0.00000 0.00000 -0.03365 -0.03348 1.16475 D26 -1.03709 0.00006 0.00000 -0.02737 -0.02729 -1.06438 D27 -2.97817 0.00002 0.00000 -0.02725 -0.02724 -3.00541 D28 -0.61336 0.00016 0.00000 0.02860 0.02899 -0.58437 D29 2.70191 0.00012 0.00000 0.02094 0.02118 2.72308 D30 1.20549 -0.00016 0.00000 -0.01783 -0.01786 1.18763 D31 -1.76243 -0.00020 0.00000 -0.02548 -0.02567 -1.78810 D32 2.96664 -0.00013 0.00000 -0.03241 -0.03224 2.93439 D33 -0.00128 -0.00017 0.00000 -0.04007 -0.04005 -0.04133 D34 1.16730 0.00004 0.00000 -0.05246 -0.05285 1.11445 D35 -0.99602 0.00004 0.00000 -0.05187 -0.05197 -1.04800 D36 -3.00775 0.00007 0.00000 -0.06112 -0.06147 -3.06922 D37 2.96247 0.00005 0.00000 -0.03213 -0.03240 2.93007 D38 0.79914 0.00005 0.00000 -0.03153 -0.03153 0.76762 D39 -1.21258 0.00009 0.00000 -0.04078 -0.04103 -1.25361 D40 -0.54347 -0.00008 0.00000 -0.09157 -0.09159 -0.63506 D41 -2.70680 -0.00008 0.00000 -0.09097 -0.09071 -2.79751 D42 1.56466 -0.00004 0.00000 -0.10022 -0.10021 1.46445 D43 -1.07477 0.00007 0.00000 -0.01876 -0.01873 -1.09350 D44 2.97986 0.00004 0.00000 -0.02000 -0.02005 2.95981 D45 0.86949 0.00007 0.00000 -0.01444 -0.01435 0.85514 D46 -3.13224 0.00005 0.00000 -0.02404 -0.02412 3.12682 D47 0.92239 0.00002 0.00000 -0.02528 -0.02544 0.89695 D48 -1.18798 0.00005 0.00000 -0.01973 -0.01974 -1.20772 D49 1.03517 0.00008 0.00000 -0.02367 -0.02376 1.01141 D50 -1.19339 0.00005 0.00000 -0.02491 -0.02508 -1.21847 D51 2.97943 0.00007 0.00000 -0.01935 -0.01938 2.96005 D52 -2.71678 -0.00004 0.00000 0.02094 0.02060 -2.69618 D53 0.58943 0.00002 0.00000 0.02777 0.02726 0.61670 D54 1.78969 -0.00007 0.00000 -0.02504 -0.02491 1.76478 D55 -1.18729 -0.00001 0.00000 -0.01821 -0.01824 -1.20553 D56 0.04365 -0.00015 0.00000 -0.04104 -0.04111 0.00254 D57 -2.93333 -0.00010 0.00000 -0.03421 -0.03444 -2.96777 D58 0.00086 -0.00012 0.00000 0.03189 0.03188 0.03274 D59 1.76634 0.00014 0.00000 0.07479 0.07447 1.84081 D60 -1.85343 -0.00001 0.00000 0.01569 0.01564 -1.83779 D61 -1.81497 0.00002 0.00000 0.06983 0.07004 -1.74494 D62 -0.04949 0.00027 0.00000 0.11272 0.11262 0.06313 D63 2.61392 0.00012 0.00000 0.05363 0.05379 2.66772 D64 1.85187 -0.00008 0.00000 0.02676 0.02682 1.87869 D65 -2.66583 0.00018 0.00000 0.06966 0.06941 -2.59642 D66 -0.00242 0.00002 0.00000 0.01056 0.01058 0.00816 D67 -1.19635 0.00003 0.00000 -0.02643 -0.02666 -1.22301 D68 1.94620 0.00004 0.00000 -0.02356 -0.02388 1.92231 D69 0.48118 -0.00010 0.00000 -0.04777 -0.04780 0.43338 D70 -2.65946 -0.00009 0.00000 -0.04491 -0.04502 -2.70448 D71 3.13285 -0.00003 0.00000 -0.00895 -0.00884 3.12401 D72 -0.00780 -0.00002 0.00000 -0.00609 -0.00606 -0.01386 D73 1.21285 0.00002 0.00000 -0.03111 -0.03087 1.18198 D74 -1.93185 -0.00002 0.00000 -0.03380 -0.03351 -1.96536 D75 -3.12661 0.00003 0.00000 -0.00904 -0.00918 -3.13579 D76 0.01187 -0.00001 0.00000 -0.01174 -0.01182 0.00006 D77 -0.43114 -0.00012 0.00000 -0.06440 -0.06438 -0.49552 D78 2.70734 -0.00016 0.00000 -0.06710 -0.06702 2.64032 D79 0.00319 -0.00008 0.00000 0.00044 0.00038 0.00357 D80 2.97178 -0.00004 0.00000 0.00812 0.00821 2.98000 D81 -2.97444 -0.00002 0.00000 0.00741 0.00720 -2.96724 D82 -0.00584 0.00002 0.00000 0.01509 0.01503 0.00919 D83 0.01523 0.00001 0.00000 -0.00126 -0.00138 0.01384 D84 -3.12562 0.00002 0.00000 0.00100 0.00080 -3.12481 D85 -0.01674 0.00000 0.00000 0.00788 0.00801 -0.00873 D86 3.12240 -0.00003 0.00000 0.00575 0.00592 3.12832 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.183010 0.001800 NO RMS Displacement 0.042027 0.001200 NO Predicted change in Energy=-2.523855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969818 0.726389 1.452946 2 6 0 -1.404505 1.343787 0.165882 3 6 0 -1.371707 -1.362651 0.108938 4 6 0 -1.006861 -0.788372 1.437597 5 1 0 0.063019 1.078059 1.724861 6 1 0 -1.653669 1.101104 2.265469 7 1 0 -0.019965 -1.197031 1.784869 8 1 0 -1.778907 -1.140678 2.177370 9 6 0 0.269302 0.707383 -1.098466 10 1 0 -0.115402 1.337077 -1.903771 11 6 0 0.280344 -0.701281 -1.079905 12 1 0 -0.045852 -1.351024 -1.897087 13 1 0 -1.210066 -2.447029 -0.005636 14 1 0 -1.249518 2.431918 0.077656 15 6 0 -2.313902 -0.704877 -0.680563 16 1 0 -2.908496 -1.254795 -1.423665 17 6 0 -2.332169 0.691605 -0.649343 18 1 0 -2.949638 1.256422 -1.363869 19 6 0 1.401235 1.165113 -0.251716 20 6 0 1.417408 -1.112553 -0.208400 21 8 0 1.856628 2.252586 0.063352 22 8 0 1.883615 -2.181953 0.149078 23 8 0 2.064791 0.039529 0.277915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492202 0.000000 3 C 2.516339 2.707236 0.000000 4 C 1.515292 2.514256 1.492730 0.000000 5 H 1.124439 2.157465 3.259864 2.170421 0.000000 6 H 1.126169 2.128202 3.286368 2.161909 1.799946 7 H 2.170700 3.315694 2.159486 1.123193 2.277393 8 H 2.159944 3.218514 2.119786 1.125806 2.918947 9 C 2.836456 2.192080 2.904441 3.208970 2.855018 10 H 3.517174 2.438297 3.594139 4.059184 3.642237 11 C 3.164882 2.927969 2.140101 2.828833 3.328662 12 H 4.048713 3.655651 2.404613 3.515712 4.362431 13 H 3.500824 3.799673 1.102330 2.208021 4.128149 14 H 2.208729 1.102649 3.796665 3.504083 2.503792 15 C 2.899473 2.395933 1.394170 2.490367 3.822915 16 H 3.994803 3.397245 2.173068 3.467072 4.917858 17 C 2.505360 1.396601 2.391118 2.881335 3.394572 18 H 3.483542 2.176053 3.393902 3.975397 4.318353 19 C 2.953006 2.842268 3.769466 3.531120 2.388567 20 C 3.441022 3.759905 2.818229 2.948132 3.220349 21 O 3.499864 3.386948 4.847078 4.397220 2.712408 22 O 4.277921 4.821085 3.357081 3.457919 4.052819 23 O 3.325857 3.708052 3.715398 3.386049 2.679419 6 7 8 9 10 6 H 0.000000 7 H 2.860312 0.000000 8 H 2.247005 1.803084 0.000000 9 C 3.894726 3.467576 4.282709 0.000000 10 H 4.450225 4.476256 5.055911 1.092258 0.000000 11 C 4.263862 2.922820 3.878585 1.408830 2.233892 12 H 5.091648 3.685266 4.432711 2.230282 2.689009 13 H 4.236030 2.486915 2.606846 3.651455 4.372719 14 H 2.592476 4.194717 4.177619 2.581491 2.531985 15 C 3.518035 3.403339 2.940055 2.973561 3.240249 16 H 4.553521 4.317596 3.775771 3.748906 3.840531 17 C 3.020626 3.852093 3.413747 2.640002 2.627600 18 H 3.856910 4.951461 4.433631 3.276196 2.886329 19 C 3.958883 3.427420 4.618488 1.485858 2.249232 20 C 4.522369 2.458922 3.988624 2.328633 3.350295 21 O 4.300862 4.287782 5.403742 2.501415 2.932001 22 O 5.269720 2.696201 4.314197 3.537037 4.538043 23 O 4.347902 2.854154 4.446890 2.358863 3.346136 11 12 13 14 15 11 C 0.000000 12 H 1.093781 0.000000 13 H 2.534366 2.476734 0.000000 14 H 3.673875 4.433855 4.879818 0.000000 15 C 2.624804 2.653580 2.170041 3.398131 0.000000 16 H 3.254727 2.903122 2.513343 4.312543 1.099160 17 C 2.991778 3.310052 3.394775 2.174708 1.396950 18 H 3.787614 3.938917 4.311202 2.519959 2.172041 19 C 2.329318 3.336503 4.463969 2.956310 4.181269 20 C 1.490497 2.247145 2.953906 4.444952 3.783096 21 O 3.537942 4.522030 5.612108 3.111352 5.166557 22 O 2.504649 2.932589 3.108869 5.577583 4.526501 23 O 2.361509 3.334529 4.121658 4.092466 4.543762 16 17 18 19 20 16 H 0.000000 17 C 2.172601 0.000000 18 H 2.512265 1.100379 0.000000 19 C 5.079685 3.784260 4.491694 0.000000 20 C 4.495614 4.184345 5.100808 2.278136 0.000000 21 O 6.100766 4.526656 5.111702 1.220347 3.404545 22 O 5.128106 5.164073 6.121419 3.405316 1.220146 23 O 5.413338 4.540734 5.414867 1.409878 1.408155 21 22 23 21 O 0.000000 22 O 4.435449 0.000000 23 O 2.233157 2.232578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931740 0.717288 1.462706 2 6 0 -1.351637 1.371068 0.188765 3 6 0 -1.389780 -1.333657 0.078586 4 6 0 -1.008448 -0.795390 1.417653 5 1 0 0.110273 1.036402 1.739724 6 1 0 -1.604582 1.093688 2.283598 7 1 0 -0.032179 -1.236479 1.755148 8 1 0 -1.788577 -1.141882 2.151671 9 6 0 0.303433 0.716124 -1.090689 10 1 0 -0.065606 1.371400 -1.882808 11 6 0 0.277611 -0.692439 -1.099836 12 1 0 -0.066453 -1.317211 -1.929074 13 1 0 -1.256722 -2.419425 -0.057552 14 1 0 -1.168318 2.456299 0.121678 15 6 0 -2.315365 -0.636046 -0.696232 16 1 0 -2.925033 -1.155486 -1.448986 17 6 0 -2.297025 0.759550 -0.637541 18 1 0 -2.900340 1.354284 -1.339778 19 6 0 1.447965 1.127331 -0.237032 20 6 0 1.404549 -1.150391 -0.238517 21 8 0 1.932048 2.196106 0.098572 22 8 0 1.843021 -2.238449 0.097082 23 8 0 2.082450 -0.025434 0.269246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216883 0.8793483 0.6751608 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 470.5609851553 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.010457 0.000007 0.008665 Ang= -1.56 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) = -0.501571414000E-01 A.U. after 15 cycles NFock= 14 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 -0.000851993 0.004545455 -0.001957750 2 6 0.000890991 -0.001640285 -0.001097187 3 6 0.001707067 -0.001720740 0.003094622 4 6 -0.000373337 -0.004193949 -0.001278127 5 1 -0.000299516 0.001054195 0.000032303 6 1 -0.000217093 0.000867567 -0.000704672 7 1 0.000323317 -0.000885805 -0.000445605 8 1 -0.000019216 -0.001149047 0.000127622 9 6 -0.002167229 0.003039676 0.000927336 10 1 0.000458476 0.000050087 -0.000008554 11 6 0.000195019 -0.003066378 -0.000330913 12 1 -0.000030957 -0.000052506 0.000153981 13 1 0.000269824 -0.000178153 0.000173612 14 1 -0.000291629 -0.000537723 0.000119738 15 6 -0.001398233 0.003086090 -0.001277444 16 1 -0.000252586 0.000062250 -0.000046644 17 6 0.001152349 0.000523059 0.001809692 18 1 0.000567349 -0.000188496 0.000526050 19 6 0.000036594 0.000604880 -0.000255838 20 6 -0.000205041 -0.000152474 -0.000482297 21 8 0.000220819 0.000660401 0.000230023 22 8 0.000134984 -0.000792044 0.000193327 23 8 0.000150040 0.000063938 0.000496724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545455 RMS 0.001294756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005449547 RMS 0.000731258 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 15 22 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 --- -0.08847 0.00002 0.00214 0.00838 0.00924 Eigenvalues --- 0.01356 0.01829 0.02039 0.02205 0.02245 Eigenvalues --- 0.02686 0.03077 0.03225 0.03633 0.03909 Eigenvalues --- 0.04072 0.04758 0.05054 0.05159 0.05383 Eigenvalues --- 0.06653 0.06923 0.07424 0.07547 0.08187 Eigenvalues --- 0.08641 0.08833 0.09440 0.09720 0.10346 Eigenvalues --- 0.11841 0.12892 0.12977 0.14806 0.15386 Eigenvalues --- 0.15761 0.20014 0.22339 0.24955 0.25061 Eigenvalues --- 0.27920 0.29582 0.31194 0.31212 0.31234 Eigenvalues --- 0.31300 0.31379 0.31687 0.33169 0.33362 Eigenvalues --- 0.33542 0.33643 0.33865 0.33963 0.34004 Eigenvalues --- 0.35527 0.35699 0.43440 0.46769 0.53646 Eigenvalues --- 0.57500 0.94917 1.00100 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.56242 0.52587 -0.17357 -0.15140 -0.14852 D78 D63 R7 D28 D77 1 0.14818 0.13561 -0.13549 0.12504 0.12371 RFO step: Lambda0=2.530711678D-05 Lambda=-6.08128908D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06657283 RMS(Int)= 0.00160478 Iteration 2 RMS(Cart)= 0.00213008 RMS(Int)= 0.00054362 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00054362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81985 -0.00265 0.00000 -0.01470 -0.01473 2.80512 R2 2.86349 0.00545 0.00000 0.02621 0.02619 2.88968 R3 2.12488 0.00006 0.00000 0.00028 0.00028 2.12516 R4 2.12815 -0.00009 0.00000 -0.00058 -0.00058 2.12757 R5 4.14243 -0.00137 0.00000 0.00076 0.00067 4.14310 R6 2.08370 -0.00058 0.00000 -0.00336 -0.00336 2.08035 R7 2.63919 -0.00245 0.00000 -0.01465 -0.01453 2.62467 R8 2.82085 -0.00216 0.00000 -0.01028 -0.01026 2.81059 R9 4.04420 -0.00026 0.00000 0.02087 0.02079 4.06500 R10 2.08310 0.00020 0.00000 0.00050 0.00050 2.08360 R11 2.63460 0.00279 0.00000 0.00597 0.00614 2.64074 R12 2.12253 0.00047 0.00000 0.00218 0.00218 2.12470 R13 2.12746 0.00046 0.00000 0.00226 0.00226 2.12973 R14 2.06407 -0.00013 0.00000 -0.00028 -0.00028 2.06379 R15 2.66230 0.00273 0.00000 0.00540 0.00501 2.66731 R16 2.80786 0.00042 0.00000 0.00365 0.00355 2.81141 R17 2.06695 -0.00007 0.00000 -0.00150 -0.00150 2.06544 R18 2.81663 -0.00010 0.00000 -0.00511 -0.00506 2.81157 R19 2.07711 0.00014 0.00000 0.00071 0.00071 2.07782 R20 2.63985 -0.00037 0.00000 0.00030 0.00061 2.64046 R21 2.07942 -0.00076 0.00000 -0.00282 -0.00282 2.07659 R22 2.30612 0.00073 0.00000 0.00109 0.00109 2.30722 R23 2.66428 0.00105 0.00000 -0.00002 0.00001 2.66430 R24 2.30574 0.00080 0.00000 0.00072 0.00072 2.30646 R25 2.66103 0.00111 0.00000 0.00294 0.00306 2.66409 A1 1.97986 0.00033 0.00000 0.00027 -0.00011 1.97975 A2 1.92490 -0.00061 0.00000 -0.01000 -0.00991 1.91499 A3 1.88362 -0.00081 0.00000 -0.00642 -0.00629 1.87733 A4 1.91510 0.00053 0.00000 0.00834 0.00813 1.92323 A5 1.90189 0.00061 0.00000 0.00930 0.00973 1.91162 A6 1.85379 -0.00008 0.00000 -0.00161 -0.00178 1.85202 A7 1.72636 0.00009 0.00000 -0.02240 -0.02292 1.70344 A8 2.02236 -0.00016 0.00000 0.00252 0.00244 2.02479 A9 2.09874 0.00003 0.00000 -0.00012 0.00008 2.09882 A10 1.70421 -0.00004 0.00000 0.00341 0.00432 1.70853 A11 1.60574 0.00029 0.00000 0.02069 0.02008 1.62582 A12 2.10306 0.00001 0.00000 -0.00333 -0.00334 2.09972 A13 1.75878 0.00030 0.00000 0.00663 0.00596 1.76475 A14 2.02097 -0.00014 0.00000 -0.00587 -0.00603 2.01494 A15 2.08026 -0.00060 0.00000 0.00263 0.00275 2.08302 A16 1.70426 0.00004 0.00000 -0.00432 -0.00332 1.70094 A17 1.63214 -0.00044 0.00000 -0.02123 -0.02170 1.61044 A18 2.09944 0.00080 0.00000 0.01179 0.01172 2.11116 A19 1.98185 -0.00087 0.00000 0.00122 0.00081 1.98266 A20 1.91675 0.00095 0.00000 0.00600 0.00571 1.92247 A21 1.89963 0.00075 0.00000 0.00932 0.00984 1.90947 A22 1.92835 -0.00031 0.00000 -0.01109 -0.01091 1.91744 A23 1.87221 -0.00023 0.00000 -0.00674 -0.00669 1.86553 A24 1.86036 -0.00027 0.00000 0.00138 0.00121 1.86157 A25 1.55974 -0.00009 0.00000 -0.00860 -0.00749 1.55225 A26 1.86363 0.00014 0.00000 0.00991 0.00744 1.87108 A27 1.73510 0.00013 0.00000 0.03564 0.03676 1.77186 A28 2.20051 -0.00003 0.00000 0.00099 0.00093 2.20144 A29 2.10700 0.00004 0.00000 -0.01360 -0.01391 2.09309 A30 1.86977 -0.00007 0.00000 -0.00407 -0.00421 1.86557 A31 1.88627 -0.00016 0.00000 -0.00613 -0.00859 1.87768 A32 1.57203 0.00019 0.00000 0.00990 0.01098 1.58301 A33 1.75058 -0.00012 0.00000 -0.03913 -0.03803 1.71256 A34 2.19172 -0.00016 0.00000 0.00136 0.00129 2.19300 A35 1.86458 0.00010 0.00000 0.00454 0.00447 1.86905 A36 2.09491 0.00010 0.00000 0.01146 0.01117 2.10608 A37 2.10875 0.00021 0.00000 0.00305 0.00317 2.11192 A38 2.05763 -0.00003 0.00000 0.00093 0.00065 2.05828 A39 2.10386 -0.00019 0.00000 -0.00268 -0.00261 2.10125 A40 2.06143 0.00104 0.00000 0.00756 0.00724 2.06866 A41 2.10839 -0.00077 0.00000 -0.00289 -0.00273 2.10565 A42 2.10128 -0.00027 0.00000 -0.00308 -0.00303 2.09825 A43 2.35452 0.00020 0.00000 -0.00086 -0.00066 2.35387 A44 1.90358 -0.00043 0.00000 0.00022 -0.00019 1.90340 A45 2.02507 0.00024 0.00000 0.00063 0.00084 2.02591 A46 2.35271 -0.00005 0.00000 0.00067 0.00076 2.35347 A47 1.90382 -0.00032 0.00000 -0.00223 -0.00243 1.90139 A48 2.02665 0.00037 0.00000 0.00157 0.00167 2.02832 A49 1.88290 0.00073 0.00000 0.00226 0.00190 1.88481 D1 -1.18745 -0.00008 0.00000 0.01074 0.01188 -1.17557 D2 -2.98592 -0.00004 0.00000 0.01811 0.01852 -2.96740 D3 0.51612 0.00033 0.00000 0.02151 0.02163 0.53776 D4 0.96870 0.00039 0.00000 0.01423 0.01489 0.98359 D5 -0.82976 0.00043 0.00000 0.02160 0.02152 -0.80824 D6 2.67228 0.00079 0.00000 0.02500 0.02463 2.69692 D7 2.98672 -0.00049 0.00000 0.00332 0.00408 2.99080 D8 1.18826 -0.00045 0.00000 0.01069 0.01071 1.19897 D9 -1.59289 -0.00008 0.00000 0.01409 0.01383 -1.57906 D10 0.07546 -0.00005 0.00000 -0.04202 -0.04208 0.03339 D11 2.24420 -0.00036 0.00000 -0.05106 -0.05142 2.19279 D12 -2.00847 0.00027 0.00000 -0.04073 -0.04098 -2.04945 D13 -2.08604 0.00011 0.00000 -0.03549 -0.03522 -2.12126 D14 0.08269 -0.00020 0.00000 -0.04454 -0.04456 0.03814 D15 2.11320 0.00043 0.00000 -0.03420 -0.03412 2.07908 D16 2.17414 -0.00044 0.00000 -0.04347 -0.04329 2.13085 D17 -1.94030 -0.00074 0.00000 -0.05251 -0.05263 -1.99294 D18 0.09021 -0.00011 0.00000 -0.04218 -0.04220 0.04801 D19 -3.00580 0.00023 0.00000 0.10087 0.10078 -2.90503 D20 1.04825 0.00028 0.00000 0.10085 0.10098 1.14922 D21 -0.89278 0.00027 0.00000 0.08853 0.08843 -0.80435 D22 -0.94944 0.00008 0.00000 0.09909 0.09903 -0.85040 D23 3.10461 0.00013 0.00000 0.09906 0.09923 -3.07934 D24 1.16359 0.00012 0.00000 0.08674 0.08669 1.25028 D25 1.16475 0.00014 0.00000 0.09981 0.09996 1.26471 D26 -1.06438 0.00018 0.00000 0.09978 0.10016 -0.96422 D27 -3.00541 0.00017 0.00000 0.08746 0.08761 -2.91779 D28 -0.58437 -0.00027 0.00000 0.00943 0.00928 -0.57509 D29 2.72308 -0.00023 0.00000 -0.00109 -0.00085 2.72224 D30 1.18763 0.00002 0.00000 -0.00428 -0.00538 1.18224 D31 -1.78810 0.00006 0.00000 -0.01480 -0.01551 -1.80361 D32 2.93439 0.00015 0.00000 0.01174 0.01130 2.94569 D33 -0.04133 0.00018 0.00000 0.00122 0.00117 -0.04016 D34 1.11445 -0.00001 0.00000 0.02029 0.01908 1.13353 D35 -1.04800 -0.00037 0.00000 0.02007 0.01940 -1.02860 D36 -3.06922 0.00025 0.00000 0.02807 0.02730 -3.04192 D37 2.93007 0.00015 0.00000 0.01705 0.01656 2.94663 D38 0.76762 -0.00021 0.00000 0.01683 0.01687 0.78449 D39 -1.25361 0.00041 0.00000 0.02484 0.02478 -1.22883 D40 -0.63506 0.00051 0.00000 0.04063 0.04037 -0.59469 D41 -2.79751 0.00014 0.00000 0.04041 0.04068 -2.75683 D42 1.46445 0.00076 0.00000 0.04842 0.04859 1.51304 D43 -1.09350 -0.00015 0.00000 0.09459 0.09425 -0.99925 D44 2.95981 -0.00001 0.00000 0.09059 0.09055 3.05036 D45 0.85514 -0.00014 0.00000 0.08103 0.08103 0.93618 D46 3.12682 -0.00009 0.00000 0.10031 0.10003 -3.05633 D47 0.89695 0.00005 0.00000 0.09630 0.09633 0.99328 D48 -1.20772 -0.00008 0.00000 0.08675 0.08682 -1.12090 D49 1.01141 -0.00083 0.00000 0.09307 0.09261 1.10401 D50 -1.21847 -0.00069 0.00000 0.08906 0.08890 -1.12956 D51 2.96005 -0.00082 0.00000 0.07951 0.07939 3.03944 D52 -2.69618 0.00006 0.00000 0.00095 0.00053 -2.69565 D53 0.61670 0.00014 0.00000 -0.00730 -0.00734 0.60936 D54 1.76478 0.00010 0.00000 0.00527 0.00589 1.77067 D55 -1.20553 0.00017 0.00000 -0.00298 -0.00198 -1.20750 D56 0.00254 0.00018 0.00000 0.02115 0.02117 0.02371 D57 -2.96777 0.00026 0.00000 0.01289 0.01331 -2.95446 D58 0.03274 -0.00028 0.00000 -0.11255 -0.11254 -0.07980 D59 1.84081 -0.00023 0.00000 -0.10369 -0.10429 1.73652 D60 -1.83779 -0.00012 0.00000 -0.06768 -0.06805 -1.90584 D61 -1.74494 -0.00025 0.00000 -0.10966 -0.10909 -1.85402 D62 0.06313 -0.00020 0.00000 -0.10080 -0.10084 -0.03771 D63 2.66772 -0.00009 0.00000 -0.06479 -0.06459 2.60312 D64 1.87869 -0.00011 0.00000 -0.07024 -0.06987 1.80883 D65 -2.59642 -0.00006 0.00000 -0.06137 -0.06162 -2.65804 D66 0.00816 0.00005 0.00000 -0.02536 -0.02537 -0.01721 D67 -1.22301 0.00013 0.00000 0.06612 0.06474 -1.15826 D68 1.92231 0.00007 0.00000 0.06777 0.06604 1.98835 D69 0.43338 0.00010 0.00000 0.07475 0.07478 0.50816 D70 -2.70448 0.00004 0.00000 0.07641 0.07607 -2.62841 D71 3.12401 -0.00005 0.00000 0.04253 0.04317 -3.11600 D72 -0.01386 -0.00011 0.00000 0.04418 0.04447 0.03061 D73 1.18198 0.00008 0.00000 0.01736 0.01873 1.20071 D74 -1.96536 0.00022 0.00000 0.01973 0.02142 -1.94394 D75 -3.13579 -0.00010 0.00000 -0.00366 -0.00428 -3.14007 D76 0.00006 0.00003 0.00000 -0.00130 -0.00159 -0.00153 D77 -0.49552 -0.00010 0.00000 0.02638 0.02629 -0.46924 D78 2.64032 0.00004 0.00000 0.02875 0.02898 2.66930 D79 0.00357 0.00004 0.00000 -0.01680 -0.01689 -0.01332 D80 2.98000 -0.00004 0.00000 -0.00631 -0.00678 2.97322 D81 -2.96724 0.00008 0.00000 -0.02561 -0.02530 -2.99253 D82 0.00919 -0.00001 0.00000 -0.01512 -0.01519 -0.00600 D83 0.01384 0.00013 0.00000 -0.04478 -0.04541 -0.03157 D84 -3.12481 0.00009 0.00000 -0.04348 -0.04438 3.11399 D85 -0.00873 -0.00010 0.00000 0.02892 0.02949 0.02076 D86 3.12832 0.00000 0.00000 0.03079 0.03162 -3.12325 Item Value Threshold Converged? Maximum Force 0.005450 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.330803 0.001800 NO RMS Displacement 0.066565 0.001200 NO Predicted change in Energy=-3.777716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001521 0.780371 1.432831 2 6 0 -1.441729 1.353322 0.136139 3 6 0 -1.344594 -1.360129 0.139843 4 6 0 -0.971099 -0.748444 1.443072 5 1 0 0.009512 1.190591 1.705272 6 1 0 -1.711763 1.147967 2.225288 7 1 0 0.044199 -1.113507 1.759377 8 1 0 -1.705053 -1.132441 2.207266 9 6 0 0.286287 0.727143 -1.059110 10 1 0 -0.040156 1.406228 -1.849671 11 6 0 0.267599 -0.683182 -1.113084 12 1 0 -0.108854 -1.283903 -1.944971 13 1 0 -1.150235 -2.441829 0.051163 14 1 0 -1.318077 2.441276 0.022191 15 6 0 -2.303622 -0.734027 -0.660808 16 1 0 -2.902133 -1.308991 -1.382041 17 6 0 -2.342535 0.662698 -0.664279 18 1 0 -2.968307 1.196777 -1.392784 19 6 0 1.416553 1.110750 -0.171021 20 6 0 1.400056 -1.167683 -0.278579 21 8 0 1.869773 2.167926 0.238405 22 8 0 1.841476 -2.265915 0.019274 23 8 0 2.080091 -0.056271 0.259738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484407 0.000000 3 C 2.524134 2.715191 0.000000 4 C 1.529151 2.519322 1.487300 0.000000 5 H 1.124586 2.143539 3.284866 2.188654 0.000000 6 H 1.125860 2.116514 3.282444 2.181014 1.798617 7 H 2.187907 3.305772 2.147664 1.124345 2.304994 8 H 2.180265 3.246216 2.110926 1.127002 2.930565 9 C 2.805539 2.192433 2.907570 3.165326 2.816593 10 H 3.477174 2.431183 3.648624 4.043689 3.561824 11 C 3.199115 2.937637 2.151105 2.841226 3.394225 12 H 4.058032 3.614212 2.424730 3.536808 4.411508 13 H 3.509087 3.807277 1.102594 2.199330 4.156388 14 H 2.201981 1.100872 3.803317 3.509075 2.481828 15 C 2.893473 2.394788 1.397419 2.490408 3.827934 16 H 3.987638 3.394932 2.178227 3.467617 4.925149 17 C 2.491994 1.388915 2.394645 2.883242 3.380173 18 H 3.467815 2.166230 3.394578 3.976783 4.297138 19 C 2.920372 2.884955 3.718308 3.429691 2.346618 20 C 3.534319 3.821413 2.783023 2.960105 3.380937 21 O 3.405333 3.411757 4.773787 4.245820 2.562704 22 O 4.400072 4.887941 3.314518 3.498642 4.259826 23 O 3.401830 3.795451 3.666454 3.345018 2.816298 6 7 8 9 10 6 H 0.000000 7 H 2.900818 0.000000 8 H 2.280489 1.805781 0.000000 9 C 3.867372 3.374976 4.253551 0.000000 10 H 4.412059 4.402432 5.067096 1.092112 0.000000 11 C 4.291353 2.913095 3.888176 1.411481 2.236718 12 H 5.086685 3.711422 4.451052 2.232754 2.692694 13 H 4.234238 2.471661 2.582847 3.652216 4.433169 14 H 2.584816 4.184507 4.206632 2.584850 2.491641 15 C 3.495962 3.393165 2.956833 3.000215 3.334271 16 H 4.523986 4.311333 3.787782 3.796860 3.972657 17 C 2.997159 3.837384 3.445965 2.659088 2.694242 18 H 3.830370 4.934443 4.470059 3.305189 2.970973 19 C 3.940818 3.249171 4.520241 1.487735 2.242136 20 C 4.616818 2.448377 3.977734 2.332396 3.341790 21 O 4.220832 4.051404 5.248639 2.503364 2.930542 22 O 5.398759 2.754307 4.318558 3.541174 4.529694 23 O 4.437537 2.740715 4.390709 2.360260 3.329258 11 12 13 14 15 11 C 0.000000 12 H 1.092986 0.000000 13 H 2.541370 2.531762 0.000000 14 H 3.683131 4.382796 4.886074 0.000000 15 C 2.611191 2.601624 2.180319 3.394161 0.000000 16 H 3.242095 2.849549 2.531115 4.306460 1.099535 17 C 2.970794 3.227810 3.401694 2.164277 1.397270 18 H 3.752808 3.825592 4.316228 2.504833 2.169239 19 C 2.329328 3.347853 4.388460 3.047266 4.181243 20 C 1.487817 2.251039 2.869871 4.528056 3.748519 21 O 3.538686 4.538416 5.514104 3.206846 5.162087 22 O 2.502872 2.937072 2.997048 5.669253 4.471133 23 O 2.358555 3.340553 4.021118 4.223946 4.530309 16 17 18 19 20 16 H 0.000000 17 C 2.171609 0.000000 18 H 2.506665 1.098886 0.000000 19 C 5.096348 3.817695 4.552702 0.000000 20 C 4.443695 4.184023 5.090650 2.281030 0.000000 21 O 6.122572 4.563343 5.197204 1.220926 3.407960 22 O 5.037977 5.152666 6.092467 3.408612 1.220525 23 O 5.393264 4.574970 5.457772 1.409885 1.409776 21 22 23 21 O 0.000000 22 O 4.439342 0.000000 23 O 2.234221 2.235460 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001651 0.847080 1.381745 2 6 0 -1.464225 1.330293 0.056605 3 6 0 -1.283785 -1.374171 0.216542 4 6 0 -0.924250 -0.676939 1.480133 5 1 0 -0.002655 1.302977 1.624350 6 1 0 -1.719799 1.238173 2.155611 7 1 0 0.102988 -0.991993 1.811301 8 1 0 -1.643124 -1.038187 2.269344 9 6 0 0.277604 0.688819 -1.110144 10 1 0 -0.072575 1.310719 -1.936779 11 6 0 0.302033 -0.722178 -1.082433 12 1 0 -0.058985 -1.381257 -1.876095 13 1 0 -1.056638 -2.452773 0.189422 14 1 0 -1.374484 2.413078 -0.120708 15 6 0 -2.264658 -0.824980 -0.613554 16 1 0 -2.847994 -1.458708 -1.296990 17 6 0 -2.346463 0.567365 -0.697504 18 1 0 -2.991136 1.039053 -1.452128 19 6 0 1.398958 1.157451 -0.252061 20 6 0 1.452032 -1.122831 -0.227696 21 8 0 1.821065 2.249873 0.093048 22 8 0 1.928115 -2.188019 0.130634 23 8 0 2.099675 0.038080 0.241679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216976 0.8816881 0.6744295 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 470.6065159586 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 0.028578 -0.001084 -0.022652 Ang= 4.18 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) = -0.498443862799E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070933 -0.005084388 0.003162268 2 6 0.003086633 0.001284275 -0.001112499 3 6 -0.003560253 0.000497915 -0.003074782 4 6 0.000752216 0.004703297 0.001786535 5 1 -0.000504494 -0.000763093 0.001688431 6 1 -0.000217536 -0.001052586 0.000133424 7 1 -0.000250650 0.000962660 0.000488725 8 1 0.000844082 0.001056909 0.000192936 9 6 0.000151195 -0.001480018 -0.000937938 10 1 -0.001239417 -0.000073455 0.000279796 11 6 -0.000013340 0.002050231 -0.000191672 12 1 0.000530693 -0.000231168 0.000019341 13 1 -0.000679920 -0.000049883 -0.000763168 14 1 0.000356752 0.001063690 0.000024313 15 6 0.001220264 -0.001164264 0.001521359 16 1 0.000597968 -0.000079039 -0.000048727 17 6 -0.003425380 -0.002133561 -0.001920799 18 1 -0.000324065 0.000193257 -0.000703750 19 6 0.001002855 0.000395482 -0.001504617 20 6 0.001124898 0.000731658 -0.000187285 21 8 0.000305856 -0.000494610 -0.000440965 22 8 0.000042438 0.000326654 -0.000095704 23 8 -0.000871728 -0.000659963 0.001684778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084388 RMS 0.001490565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005437514 RMS 0.000870630 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 12 13 14 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08838 0.00125 0.00369 0.00840 0.00966 Eigenvalues --- 0.01383 0.01843 0.02039 0.02225 0.02237 Eigenvalues --- 0.02700 0.03081 0.03206 0.03631 0.03899 Eigenvalues --- 0.04097 0.04716 0.05043 0.05165 0.05375 Eigenvalues --- 0.06664 0.06912 0.07423 0.07552 0.08211 Eigenvalues --- 0.08649 0.08940 0.09458 0.09652 0.10420 Eigenvalues --- 0.11822 0.12849 0.13112 0.14825 0.15403 Eigenvalues --- 0.15782 0.20022 0.22338 0.24955 0.25061 Eigenvalues --- 0.27915 0.29614 0.31194 0.31211 0.31234 Eigenvalues --- 0.31299 0.31372 0.31674 0.33169 0.33365 Eigenvalues --- 0.33544 0.33651 0.33865 0.33966 0.34005 Eigenvalues --- 0.35540 0.36121 0.43438 0.46807 0.53646 Eigenvalues --- 0.57494 0.94917 1.00105 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 D78 1 -0.56047 -0.52796 0.17293 0.15157 -0.14821 R11 R7 D63 D28 D77 1 0.14676 0.13683 -0.13655 -0.12539 -0.12421 RFO step: Lambda0=2.043358539D-06 Lambda=-1.01297002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03514414 RMS(Int)= 0.00051318 Iteration 2 RMS(Cart)= 0.00063720 RMS(Int)= 0.00018073 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80512 0.00439 0.00000 0.00938 0.00942 2.81454 R2 2.88968 -0.00544 0.00000 -0.01287 -0.01276 2.87692 R3 2.12516 -0.00032 0.00000 -0.00094 -0.00094 2.12422 R4 2.12757 -0.00011 0.00000 0.00030 0.00030 2.12786 R5 4.14310 0.00029 0.00000 -0.03550 -0.03558 4.10752 R6 2.08035 0.00109 0.00000 0.00246 0.00246 2.08280 R7 2.62467 0.00395 0.00000 0.01000 0.00999 2.63466 R8 2.81059 0.00366 0.00000 0.00482 0.00487 2.81546 R9 4.06500 0.00132 0.00000 0.03247 0.03249 4.09749 R10 2.08360 -0.00001 0.00000 -0.00055 -0.00055 2.08305 R11 2.64074 -0.00252 0.00000 -0.00586 -0.00586 2.63488 R12 2.12470 -0.00040 0.00000 -0.00055 -0.00055 2.12415 R13 2.12973 -0.00078 0.00000 -0.00156 -0.00156 2.12817 R14 2.06379 0.00012 0.00000 0.00086 0.00086 2.06465 R15 2.66731 -0.00140 0.00000 -0.00237 -0.00250 2.66482 R16 2.81141 0.00031 0.00000 0.00096 0.00091 2.81232 R17 2.06544 -0.00007 0.00000 -0.00079 -0.00079 2.06465 R18 2.81157 0.00068 0.00000 0.00037 0.00041 2.81198 R19 2.07782 -0.00025 0.00000 -0.00013 -0.00013 2.07769 R20 2.64046 -0.00088 0.00000 -0.00150 -0.00151 2.63894 R21 2.07659 0.00075 0.00000 0.00123 0.00123 2.07782 R22 2.30722 -0.00046 0.00000 -0.00061 -0.00061 2.30660 R23 2.66430 -0.00020 0.00000 -0.00031 -0.00031 2.66398 R24 2.30646 -0.00030 0.00000 0.00004 0.00004 2.30650 R25 2.66409 -0.00089 0.00000 -0.00034 -0.00029 2.66380 A1 1.97975 -0.00057 0.00000 0.00076 0.00053 1.98028 A2 1.91499 0.00117 0.00000 0.00935 0.00944 1.92443 A3 1.87733 0.00072 0.00000 -0.00311 -0.00308 1.87425 A4 1.92323 -0.00063 0.00000 -0.00252 -0.00262 1.92062 A5 1.91162 -0.00041 0.00000 -0.00597 -0.00578 1.90584 A6 1.85202 -0.00024 0.00000 0.00146 0.00142 1.85344 A7 1.70344 0.00111 0.00000 0.03306 0.03281 1.73625 A8 2.02479 0.00022 0.00000 -0.00149 -0.00155 2.02324 A9 2.09882 -0.00040 0.00000 -0.00817 -0.00822 2.09060 A10 1.70853 -0.00022 0.00000 -0.00528 -0.00501 1.70352 A11 1.62582 -0.00057 0.00000 -0.00608 -0.00609 1.61973 A12 2.09972 0.00007 0.00000 0.00185 0.00172 2.10144 A13 1.76475 0.00020 0.00000 -0.01786 -0.01812 1.74662 A14 2.01494 0.00027 0.00000 0.00621 0.00622 2.02116 A15 2.08302 0.00057 0.00000 0.00574 0.00574 2.08876 A16 1.70094 -0.00002 0.00000 0.00040 0.00070 1.70164 A17 1.61044 -0.00007 0.00000 0.00509 0.00508 1.61552 A18 2.11116 -0.00091 0.00000 -0.00729 -0.00735 2.10381 A19 1.98266 0.00078 0.00000 -0.00031 -0.00050 1.98216 A20 1.92247 -0.00114 0.00000 -0.00208 -0.00213 1.92034 A21 1.90947 -0.00060 0.00000 -0.00480 -0.00465 1.90482 A22 1.91744 0.00083 0.00000 0.00657 0.00661 1.92404 A23 1.86553 0.00006 0.00000 0.00613 0.00621 1.87174 A24 1.86157 0.00005 0.00000 -0.00577 -0.00583 1.85574 A25 1.55225 -0.00003 0.00000 0.00855 0.00889 1.56114 A26 1.87108 -0.00014 0.00000 0.00477 0.00397 1.87505 A27 1.77186 0.00027 0.00000 -0.02471 -0.02431 1.74756 A28 2.20144 0.00009 0.00000 -0.00308 -0.00299 2.19845 A29 2.09309 -0.00006 0.00000 0.00661 0.00661 2.09971 A30 1.86557 -0.00007 0.00000 0.00126 0.00117 1.86674 A31 1.87768 -0.00002 0.00000 -0.00190 -0.00266 1.87502 A32 1.58301 -0.00037 0.00000 -0.01738 -0.01709 1.56593 A33 1.71256 0.00055 0.00000 0.02108 0.02147 1.73403 A34 2.19300 0.00031 0.00000 0.00445 0.00453 2.19753 A35 1.86905 -0.00022 0.00000 -0.00119 -0.00127 1.86778 A36 2.10608 -0.00014 0.00000 -0.00270 -0.00265 2.10343 A37 2.11192 -0.00051 0.00000 -0.00416 -0.00413 2.10779 A38 2.05828 0.00040 0.00000 0.00246 0.00241 2.06069 A39 2.10125 0.00011 0.00000 0.00075 0.00074 2.10199 A40 2.06866 -0.00104 0.00000 -0.00582 -0.00589 2.06277 A41 2.10565 0.00066 0.00000 0.00124 0.00124 2.10690 A42 2.09825 0.00035 0.00000 0.00287 0.00285 2.10110 A43 2.35387 0.00006 0.00000 -0.00025 -0.00010 2.35376 A44 1.90340 0.00042 0.00000 0.00049 0.00019 1.90359 A45 2.02591 -0.00049 0.00000 -0.00023 -0.00008 2.02583 A46 2.35347 -0.00013 0.00000 0.00007 0.00015 2.35362 A47 1.90139 0.00054 0.00000 0.00191 0.00174 1.90313 A48 2.02832 -0.00041 0.00000 -0.00197 -0.00189 2.02643 A49 1.88481 -0.00065 0.00000 -0.00105 -0.00135 1.88345 D1 -1.17557 0.00039 0.00000 0.02080 0.02123 -1.15434 D2 -2.96740 -0.00001 0.00000 0.00966 0.00984 -2.95756 D3 0.53776 0.00031 0.00000 0.03197 0.03200 0.56976 D4 0.98359 0.00005 0.00000 0.02515 0.02542 1.00901 D5 -0.80824 -0.00035 0.00000 0.01402 0.01403 -0.79421 D6 2.69692 -0.00003 0.00000 0.03632 0.03619 2.73311 D7 2.99080 0.00076 0.00000 0.03002 0.03031 3.02111 D8 1.19897 0.00037 0.00000 0.01888 0.01892 1.21789 D9 -1.57906 0.00069 0.00000 0.04119 0.04108 -1.53798 D10 0.03339 -0.00044 0.00000 -0.03103 -0.03100 0.00239 D11 2.19279 0.00034 0.00000 -0.02423 -0.02432 2.16847 D12 -2.04945 -0.00061 0.00000 -0.03527 -0.03531 -2.08476 D13 -2.12126 -0.00108 0.00000 -0.04190 -0.04177 -2.16304 D14 0.03814 -0.00029 0.00000 -0.03510 -0.03509 0.00305 D15 2.07908 -0.00125 0.00000 -0.04614 -0.04608 2.03300 D16 2.13085 -0.00019 0.00000 -0.03871 -0.03863 2.09222 D17 -1.99294 0.00059 0.00000 -0.03191 -0.03195 -2.02488 D18 0.04801 -0.00036 0.00000 -0.04295 -0.04294 0.00507 D19 -2.90503 -0.00061 0.00000 -0.05910 -0.05913 -2.96416 D20 1.14922 -0.00066 0.00000 -0.06006 -0.06022 1.08900 D21 -0.80435 -0.00065 0.00000 -0.05281 -0.05281 -0.85716 D22 -0.85040 -0.00018 0.00000 -0.05433 -0.05430 -0.90470 D23 -3.07934 -0.00024 0.00000 -0.05529 -0.05539 -3.13473 D24 1.25028 -0.00022 0.00000 -0.04804 -0.04798 1.20230 D25 1.26471 -0.00026 0.00000 -0.05441 -0.05442 1.21029 D26 -0.96422 -0.00031 0.00000 -0.05537 -0.05551 -1.01974 D27 -2.91779 -0.00030 0.00000 -0.04813 -0.04810 -2.96589 D28 -0.57509 -0.00037 0.00000 -0.02047 -0.02044 -0.59553 D29 2.72224 -0.00020 0.00000 -0.00830 -0.00815 2.71408 D30 1.18224 0.00052 0.00000 0.01316 0.01280 1.19505 D31 -1.80361 0.00069 0.00000 0.02533 0.02509 -1.77852 D32 2.94569 -0.00006 0.00000 0.00361 0.00353 2.94922 D33 -0.04016 0.00011 0.00000 0.01578 0.01581 -0.02435 D34 1.13353 -0.00019 0.00000 0.01655 0.01625 1.14978 D35 -1.02860 0.00010 0.00000 0.01446 0.01431 -1.01429 D36 -3.04192 -0.00041 0.00000 0.01458 0.01440 -3.02752 D37 2.94663 -0.00002 0.00000 0.00938 0.00921 2.95583 D38 0.78449 0.00027 0.00000 0.00728 0.00727 0.79176 D39 -1.22883 -0.00024 0.00000 0.00741 0.00736 -1.22147 D40 -0.59469 -0.00039 0.00000 0.01960 0.01956 -0.57513 D41 -2.75683 -0.00011 0.00000 0.01751 0.01762 -2.73921 D42 1.51304 -0.00062 0.00000 0.01764 0.01771 1.53075 D43 -0.99925 0.00008 0.00000 -0.05562 -0.05543 -1.05468 D44 3.05036 -0.00010 0.00000 -0.05277 -0.05276 2.99759 D45 0.93618 0.00005 0.00000 -0.04912 -0.04904 0.88713 D46 -3.05633 -0.00025 0.00000 -0.05775 -0.05765 -3.11398 D47 0.99328 -0.00043 0.00000 -0.05491 -0.05498 0.93830 D48 -1.12090 -0.00028 0.00000 -0.05126 -0.05126 -1.17216 D49 1.10401 0.00068 0.00000 -0.05130 -0.05118 1.05283 D50 -1.12956 0.00050 0.00000 -0.04846 -0.04852 -1.17808 D51 3.03944 0.00065 0.00000 -0.04481 -0.04480 2.99465 D52 -2.69565 0.00000 0.00000 -0.01478 -0.01484 -2.71050 D53 0.60936 0.00006 0.00000 -0.00837 -0.00834 0.60102 D54 1.77067 -0.00029 0.00000 0.00192 0.00219 1.77286 D55 -1.20750 -0.00023 0.00000 0.00834 0.00870 -1.19881 D56 0.02371 -0.00010 0.00000 -0.00062 -0.00064 0.02307 D57 -2.95446 -0.00003 0.00000 0.00580 0.00586 -2.94860 D58 -0.07980 0.00060 0.00000 0.06138 0.06140 -0.01840 D59 1.73652 0.00025 0.00000 0.03895 0.03877 1.77529 D60 -1.90584 0.00008 0.00000 0.03896 0.03887 -1.86697 D61 -1.85402 0.00071 0.00000 0.04765 0.04782 -1.80620 D62 -0.03771 0.00036 0.00000 0.02521 0.02519 -0.01251 D63 2.60312 0.00018 0.00000 0.02522 0.02529 2.62842 D64 1.80883 0.00081 0.00000 0.03605 0.03614 1.84497 D65 -2.65804 0.00047 0.00000 0.01361 0.01352 -2.64452 D66 -0.01721 0.00029 0.00000 0.01362 0.01362 -0.00359 D67 -1.15826 -0.00025 0.00000 -0.03629 -0.03674 -1.19501 D68 1.98835 -0.00068 0.00000 -0.03938 -0.03994 1.94841 D69 0.50816 -0.00013 0.00000 -0.03923 -0.03920 0.46896 D70 -2.62841 -0.00056 0.00000 -0.04232 -0.04240 -2.67081 D71 -3.11600 -0.00017 0.00000 -0.03182 -0.03162 3.13556 D72 0.03061 -0.00061 0.00000 -0.03491 -0.03482 -0.00421 D73 1.20071 -0.00014 0.00000 0.00353 0.00398 1.20469 D74 -1.94394 0.00000 0.00000 0.00615 0.00670 -1.93725 D75 -3.14007 0.00000 0.00000 0.00928 0.00910 -3.13096 D76 -0.00153 0.00013 0.00000 0.01190 0.01182 0.01029 D77 -0.46924 -0.00001 0.00000 0.01173 0.01165 -0.45759 D78 2.66930 0.00012 0.00000 0.01435 0.01436 2.68366 D79 -0.01332 0.00015 0.00000 0.01001 0.01006 -0.00326 D80 2.97322 0.00001 0.00000 -0.00225 -0.00233 2.97089 D81 -2.99253 0.00027 0.00000 0.01687 0.01702 -2.97552 D82 -0.00600 0.00013 0.00000 0.00460 0.00463 -0.00137 D83 -0.03157 0.00070 0.00000 0.04243 0.04223 0.01066 D84 3.11399 0.00036 0.00000 0.03999 0.03970 -3.12950 D85 0.02076 -0.00052 0.00000 -0.03383 -0.03367 -0.01291 D86 -3.12325 -0.00042 0.00000 -0.03175 -0.03152 3.12842 Item Value Threshold Converged? Maximum Force 0.005438 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.174443 0.001800 NO RMS Displacement 0.035121 0.001200 NO Predicted change in Energy=-5.600814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995572 0.752346 1.447300 2 6 0 -1.405399 1.346583 0.144530 3 6 0 -1.374110 -1.364327 0.132861 4 6 0 -0.979864 -0.769958 1.440925 5 1 0 0.010895 1.146723 1.755624 6 1 0 -1.725597 1.111828 2.225599 7 1 0 0.033683 -1.145769 1.749122 8 1 0 -1.706554 -1.149925 2.212822 9 6 0 0.275295 0.715977 -1.081101 10 1 0 -0.078112 1.368684 -1.882836 11 6 0 0.277682 -0.694032 -1.101562 12 1 0 -0.083920 -1.323657 -1.917970 13 1 0 -1.202289 -2.447993 0.026959 14 1 0 -1.259271 2.434380 0.043886 15 6 0 -2.315528 -0.714970 -0.664752 16 1 0 -2.915924 -1.275473 -1.395635 17 6 0 -2.329725 0.681418 -0.659816 18 1 0 -2.940792 1.233957 -1.388019 19 6 0 1.406559 1.139349 -0.211744 20 6 0 1.413012 -1.139980 -0.249271 21 8 0 1.862159 2.213709 0.146094 22 8 0 1.874858 -2.223232 0.071658 23 8 0 2.064380 -0.006909 0.278838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489391 0.000000 3 C 2.520188 2.711116 0.000000 4 C 1.522399 2.518227 1.489878 0.000000 5 H 1.124088 2.154405 3.294993 2.180438 0.000000 6 H 1.126016 2.118605 3.261049 2.170933 1.799305 7 H 2.180208 3.295071 2.154519 1.124054 2.292615 8 H 2.170289 3.255930 2.117245 1.126179 2.904007 9 C 2.830060 2.173607 2.919231 3.184972 2.881399 10 H 3.508762 2.423301 3.634831 4.053928 3.646311 11 C 3.195291 2.923973 2.168297 2.837503 3.409263 12 H 4.057825 3.623589 2.423252 3.520153 4.427987 13 H 3.507459 3.801826 1.102301 2.205578 4.169183 14 H 2.206432 1.102172 3.801484 3.506789 2.490267 15 C 2.890686 2.394426 1.394316 2.494173 3.838798 16 H 3.985232 3.395434 2.172875 3.471303 4.935964 17 C 2.494981 1.394201 2.393034 2.888205 3.395492 18 H 3.472011 2.172285 3.393913 3.982943 4.313068 19 C 2.944900 2.842004 3.757562 3.474447 2.412151 20 C 3.501504 3.779089 2.822128 2.952885 3.348813 21 O 3.463430 3.380657 4.824516 4.319253 2.675112 22 O 4.357273 4.848606 3.361139 3.483724 4.203177 23 O 3.362303 3.726841 3.699609 3.346657 2.780030 6 7 8 9 10 6 H 0.000000 7 H 2.901524 0.000000 8 H 2.261869 1.800961 0.000000 9 C 3.885168 3.396269 4.273084 0.000000 10 H 4.433894 4.418834 5.076380 1.092567 0.000000 11 C 4.283019 2.896550 3.889752 1.410160 2.234229 12 H 5.078962 3.673287 4.441461 2.233717 2.692577 13 H 4.216656 2.487822 2.591768 3.663572 4.413402 14 H 2.593544 4.170974 4.213263 2.563864 2.498620 15 C 3.469775 3.395757 2.973293 2.988866 3.291105 16 H 4.497712 4.313526 3.807795 3.774743 3.909234 17 C 2.979235 3.837616 3.463266 2.639092 2.652899 18 H 3.814426 4.934800 4.491357 3.271959 2.908252 19 C 3.968854 3.309313 4.561883 1.488215 2.247085 20 C 4.587644 2.428200 3.974128 2.330433 3.344455 21 O 4.290743 4.147182 5.321758 2.503467 2.931770 22 O 5.359604 2.713805 4.308490 3.539266 4.531667 23 O 4.405153 2.753628 4.389388 2.360683 3.339965 11 12 13 14 15 11 C 0.000000 12 H 1.092568 0.000000 13 H 2.557391 2.509508 0.000000 14 H 3.668956 4.399224 4.882734 0.000000 15 C 2.629825 2.630804 2.172816 3.396506 0.000000 16 H 3.259397 2.880175 2.516967 4.310421 1.099467 17 C 2.980868 3.262962 3.396467 2.171162 1.396470 18 H 3.762681 3.870911 4.310604 2.513738 2.170803 19 C 2.329684 3.346511 4.442082 2.974744 4.183019 20 C 1.488033 2.249243 2.937175 4.472481 3.775614 21 O 3.538668 4.534373 5.580009 3.130890 5.166014 22 O 2.503172 2.933371 3.085668 5.613990 4.514032 23 O 2.360070 3.342900 4.085763 4.130587 4.536001 16 17 18 19 20 16 H 0.000000 17 C 2.171285 0.000000 18 H 2.509564 1.099537 0.000000 19 C 5.090857 3.790816 4.504668 0.000000 20 C 4.480200 4.182597 5.088018 2.279647 0.000000 21 O 6.114033 4.535339 5.136317 1.220601 3.406651 22 O 5.099293 5.162418 6.105186 3.406842 1.220546 23 O 5.405233 4.545660 5.419401 1.409718 1.409620 21 22 23 21 O 0.000000 22 O 4.437583 0.000000 23 O 2.233754 2.234039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978303 0.782176 1.427708 2 6 0 -1.391069 1.350737 0.114450 3 6 0 -1.353569 -1.359831 0.154002 4 6 0 -0.959107 -0.739937 1.450099 5 1 0 0.027628 1.184601 1.727260 6 1 0 -1.708209 1.154652 2.199985 7 1 0 0.055672 -1.107547 1.764077 8 1 0 -1.683989 -1.106889 2.229953 9 6 0 0.289585 0.700887 -1.101143 10 1 0 -0.066289 1.337511 -1.914633 11 6 0 0.295185 -0.709248 -1.094942 12 1 0 -0.065957 -1.355020 -1.898845 13 1 0 -1.179388 -2.444912 0.068395 14 1 0 -1.247561 2.436765 -0.006927 15 6 0 -2.297440 -0.727816 -0.654566 16 1 0 -2.897431 -1.303403 -1.373967 17 6 0 -2.314837 0.668381 -0.676017 18 1 0 -2.928051 1.205659 -1.413771 19 6 0 1.420925 1.143195 -0.241364 20 6 0 1.432566 -1.136416 -0.235794 21 8 0 1.874489 2.225162 0.095525 22 8 0 1.897286 -2.212353 0.104981 23 8 0 2.081969 0.007917 0.269979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201366 0.8799254 0.6748306 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 470.4842506416 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.014550 0.001176 0.011170 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) = -0.504031455415E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057778 -0.000285463 0.000039294 2 6 0.000235382 -0.000071299 -0.000251980 3 6 -0.000028985 -0.000168094 0.000221243 4 6 0.000059817 0.000130184 0.000043765 5 1 -0.000008679 -0.000028558 -0.000025725 6 1 -0.000154955 -0.000056464 -0.000001074 7 1 0.000011757 0.000060455 -0.000118631 8 1 0.000057882 0.000003302 0.000061278 9 6 0.000133355 -0.000086985 -0.000302723 10 1 -0.000232039 0.000025384 0.000089551 11 6 0.000041919 0.000220759 -0.000022583 12 1 0.000194258 -0.000103679 -0.000043225 13 1 -0.000079785 -0.000015883 -0.000039442 14 1 0.000085949 0.000018938 0.000076985 15 6 0.000006617 -0.000237214 -0.000007911 16 1 -0.000008852 0.000022096 -0.000032331 17 6 -0.000147287 0.000535147 0.000056514 18 1 -0.000033346 -0.000016389 0.000001162 19 6 0.000012300 0.000148588 0.000112157 20 6 -0.000060365 -0.000010050 0.000320469 21 8 0.000011344 -0.000086885 -0.000124768 22 8 0.000012101 0.000048713 -0.000090743 23 8 -0.000166165 -0.000046602 0.000038716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535147 RMS 0.000134296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354894 RMS 0.000065213 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 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 --- -0.08921 0.00122 0.00347 0.00851 0.00942 Eigenvalues --- 0.01352 0.01848 0.02041 0.02232 0.02243 Eigenvalues --- 0.02682 0.03093 0.03246 0.03629 0.03904 Eigenvalues --- 0.04077 0.04747 0.05041 0.05129 0.05375 Eigenvalues --- 0.06659 0.06923 0.07444 0.07546 0.08198 Eigenvalues --- 0.08657 0.08938 0.09492 0.09679 0.10379 Eigenvalues --- 0.11842 0.12881 0.13057 0.14807 0.15380 Eigenvalues --- 0.15758 0.20032 0.22353 0.24954 0.25062 Eigenvalues --- 0.27955 0.29617 0.31196 0.31212 0.31234 Eigenvalues --- 0.31309 0.31379 0.31691 0.33169 0.33366 Eigenvalues --- 0.33544 0.33642 0.33865 0.33965 0.34005 Eigenvalues --- 0.35544 0.36509 0.43441 0.46828 0.53779 Eigenvalues --- 0.57563 0.94917 1.00133 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.55102 0.53812 -0.17090 -0.15203 -0.14711 D78 D63 R7 D28 D3 1 0.14580 0.13949 -0.13657 0.12642 -0.12170 RFO step: Lambda0=1.046102838D-08 Lambda=-5.65735494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02180058 RMS(Int)= 0.00016504 Iteration 2 RMS(Cart)= 0.00021985 RMS(Int)= 0.00006190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81454 0.00009 0.00000 -0.00014 -0.00013 2.81441 R2 2.87692 -0.00022 0.00000 0.00125 0.00127 2.87819 R3 2.12422 -0.00002 0.00000 0.00003 0.00003 2.12425 R4 2.12786 0.00008 0.00000 0.00060 0.00060 2.12846 R5 4.10752 -0.00012 0.00000 -0.00503 -0.00503 4.10249 R6 2.08280 0.00002 0.00000 -0.00011 -0.00011 2.08270 R7 2.63466 -0.00004 0.00000 -0.00191 -0.00191 2.63275 R8 2.81546 -0.00004 0.00000 -0.00147 -0.00146 2.81400 R9 4.09749 0.00010 0.00000 0.00381 0.00380 4.10128 R10 2.08305 0.00001 0.00000 -0.00002 -0.00002 2.08303 R11 2.63488 0.00014 0.00000 0.00199 0.00199 2.63687 R12 2.12415 -0.00004 0.00000 0.00000 0.00000 2.12415 R13 2.12817 0.00000 0.00000 0.00042 0.00042 2.12859 R14 2.06465 0.00002 0.00000 -0.00010 -0.00010 2.06455 R15 2.66482 -0.00005 0.00000 0.00053 0.00051 2.66532 R16 2.81232 0.00000 0.00000 -0.00075 -0.00074 2.81158 R17 2.06465 0.00003 0.00000 0.00031 0.00031 2.06496 R18 2.81198 0.00002 0.00000 0.00029 0.00028 2.81226 R19 2.07769 0.00002 0.00000 0.00021 0.00021 2.07790 R20 2.63894 0.00035 0.00000 0.00110 0.00111 2.64005 R21 2.07782 0.00001 0.00000 -0.00032 -0.00032 2.07750 R22 2.30660 -0.00011 0.00000 -0.00030 -0.00030 2.30630 R23 2.66398 -0.00001 0.00000 -0.00024 -0.00023 2.66375 R24 2.30650 -0.00006 0.00000 -0.00014 -0.00014 2.30636 R25 2.66380 -0.00008 0.00000 -0.00013 -0.00013 2.66367 A1 1.98028 0.00013 0.00000 0.00203 0.00201 1.98229 A2 1.92443 -0.00006 0.00000 -0.00224 -0.00223 1.92220 A3 1.87425 -0.00002 0.00000 -0.00153 -0.00152 1.87273 A4 1.92062 -0.00005 0.00000 -0.00056 -0.00059 1.92003 A5 1.90584 -0.00006 0.00000 -0.00034 -0.00029 1.90555 A6 1.85344 0.00007 0.00000 0.00270 0.00269 1.85613 A7 1.73625 -0.00012 0.00000 0.00692 0.00684 1.74309 A8 2.02324 0.00002 0.00000 -0.00189 -0.00189 2.02135 A9 2.09060 -0.00003 0.00000 -0.00063 -0.00060 2.09001 A10 1.70352 0.00000 0.00000 -0.00118 -0.00107 1.70245 A11 1.61973 0.00015 0.00000 -0.00355 -0.00360 1.61612 A12 2.10144 0.00000 0.00000 0.00176 0.00174 2.10318 A13 1.74662 -0.00013 0.00000 -0.00895 -0.00903 1.73759 A14 2.02116 0.00001 0.00000 0.00085 0.00085 2.02201 A15 2.08876 0.00000 0.00000 -0.00027 -0.00023 2.08853 A16 1.70164 0.00005 0.00000 0.00292 0.00303 1.70467 A17 1.61552 0.00005 0.00000 0.00705 0.00699 1.62251 A18 2.10381 0.00000 0.00000 -0.00110 -0.00112 2.10268 A19 1.98216 0.00001 0.00000 -0.00191 -0.00194 1.98022 A20 1.92034 -0.00001 0.00000 0.00060 0.00057 1.92091 A21 1.90482 -0.00002 0.00000 0.00125 0.00130 1.90612 A22 1.92404 -0.00002 0.00000 -0.00095 -0.00094 1.92310 A23 1.87174 0.00003 0.00000 0.00176 0.00176 1.87350 A24 1.85574 0.00002 0.00000 -0.00061 -0.00062 1.85512 A25 1.56114 0.00000 0.00000 0.00673 0.00686 1.56800 A26 1.87505 0.00002 0.00000 -0.00064 -0.00093 1.87411 A27 1.74756 -0.00011 0.00000 -0.01872 -0.01860 1.72896 A28 2.19845 0.00004 0.00000 0.00104 0.00103 2.19948 A29 2.09971 0.00002 0.00000 0.00327 0.00325 2.10295 A30 1.86674 -0.00002 0.00000 0.00121 0.00119 1.86793 A31 1.87502 0.00003 0.00000 0.00138 0.00110 1.87612 A32 1.56593 0.00007 0.00000 -0.00587 -0.00575 1.56018 A33 1.73403 -0.00014 0.00000 0.01048 0.01059 1.74462 A34 2.19753 0.00000 0.00000 0.00205 0.00206 2.19959 A35 1.86778 0.00003 0.00000 -0.00116 -0.00114 1.86664 A36 2.10343 -0.00002 0.00000 -0.00338 -0.00340 2.10003 A37 2.10779 0.00004 0.00000 0.00036 0.00037 2.10816 A38 2.06069 -0.00001 0.00000 0.00142 0.00139 2.06208 A39 2.10199 -0.00003 0.00000 -0.00122 -0.00122 2.10077 A40 2.06277 -0.00010 0.00000 -0.00149 -0.00152 2.06125 A41 2.10690 0.00007 0.00000 0.00076 0.00078 2.10767 A42 2.10110 0.00002 0.00000 0.00061 0.00061 2.10171 A43 2.35376 -0.00001 0.00000 -0.00010 -0.00010 2.35367 A44 1.90359 -0.00001 0.00000 -0.00078 -0.00078 1.90281 A45 2.02583 0.00003 0.00000 0.00087 0.00087 2.02670 A46 2.35362 0.00000 0.00000 -0.00024 -0.00025 2.35337 A47 1.90313 -0.00003 0.00000 0.00022 0.00020 1.90333 A48 2.02643 0.00004 0.00000 0.00002 0.00002 2.02646 A49 1.88345 0.00004 0.00000 0.00051 0.00051 1.88396 D1 -1.15434 -0.00003 0.00000 -0.00038 -0.00025 -1.15459 D2 -2.95756 0.00004 0.00000 -0.00221 -0.00216 -2.95972 D3 0.56976 0.00007 0.00000 -0.00055 -0.00053 0.56923 D4 1.00901 -0.00005 0.00000 -0.00134 -0.00127 1.00774 D5 -0.79421 0.00001 0.00000 -0.00318 -0.00318 -0.79739 D6 2.73311 0.00004 0.00000 -0.00151 -0.00155 2.73156 D7 3.02111 -0.00001 0.00000 -0.00016 -0.00008 3.02103 D8 1.21789 0.00005 0.00000 -0.00199 -0.00199 1.21590 D9 -1.53798 0.00008 0.00000 -0.00033 -0.00035 -1.53834 D10 0.00239 -0.00002 0.00000 0.00394 0.00393 0.00632 D11 2.16847 -0.00006 0.00000 0.00174 0.00171 2.17018 D12 -2.08476 -0.00006 0.00000 0.00207 0.00204 -2.08272 D13 -2.16304 0.00001 0.00000 0.00582 0.00585 -2.15719 D14 0.00305 -0.00003 0.00000 0.00363 0.00362 0.00667 D15 2.03300 -0.00003 0.00000 0.00395 0.00396 2.03695 D16 2.09222 -0.00001 0.00000 0.00308 0.00310 2.09532 D17 -2.02488 -0.00004 0.00000 0.00089 0.00088 -2.02400 D18 0.00507 -0.00004 0.00000 0.00121 0.00121 0.00628 D19 -2.96416 -0.00005 0.00000 -0.03104 -0.03103 -2.99519 D20 1.08900 -0.00009 0.00000 -0.03463 -0.03461 1.05439 D21 -0.85716 -0.00004 0.00000 -0.02812 -0.02814 -0.88530 D22 -0.90470 -0.00006 0.00000 -0.03165 -0.03164 -0.93634 D23 -3.13473 -0.00010 0.00000 -0.03524 -0.03522 3.11324 D24 1.20230 -0.00005 0.00000 -0.02873 -0.02875 1.17355 D25 1.21029 -0.00003 0.00000 -0.03069 -0.03068 1.17961 D26 -1.01974 -0.00008 0.00000 -0.03428 -0.03426 -1.05399 D27 -2.96589 -0.00002 0.00000 -0.02776 -0.02779 -2.99368 D28 -0.59553 0.00000 0.00000 -0.00387 -0.00389 -0.59942 D29 2.71408 0.00002 0.00000 -0.00310 -0.00307 2.71102 D30 1.19505 -0.00006 0.00000 0.00197 0.00183 1.19687 D31 -1.77852 -0.00004 0.00000 0.00273 0.00265 -1.77587 D32 2.94922 0.00002 0.00000 -0.00129 -0.00134 2.94788 D33 -0.02435 0.00004 0.00000 -0.00052 -0.00052 -0.02487 D34 1.14978 0.00000 0.00000 0.00085 0.00071 1.15050 D35 -1.01429 0.00003 0.00000 0.00220 0.00212 -1.01217 D36 -3.02752 0.00001 0.00000 0.00245 0.00236 -3.02516 D37 2.95583 0.00000 0.00000 -0.00037 -0.00042 2.95541 D38 0.79176 0.00003 0.00000 0.00098 0.00098 0.79274 D39 -1.22147 0.00000 0.00000 0.00123 0.00123 -1.22024 D40 -0.57513 0.00002 0.00000 -0.00201 -0.00203 -0.57716 D41 -2.73921 0.00005 0.00000 -0.00065 -0.00062 -2.73983 D42 1.53075 0.00003 0.00000 -0.00041 -0.00038 1.53038 D43 -1.05468 -0.00004 0.00000 -0.03547 -0.03546 -1.09014 D44 2.99759 -0.00007 0.00000 -0.03568 -0.03568 2.96191 D45 0.88713 -0.00006 0.00000 -0.03211 -0.03209 0.85504 D46 -3.11398 -0.00003 0.00000 -0.03496 -0.03496 3.13424 D47 0.93830 -0.00007 0.00000 -0.03518 -0.03518 0.90312 D48 -1.17216 -0.00005 0.00000 -0.03161 -0.03159 -1.20375 D49 1.05283 -0.00005 0.00000 -0.03551 -0.03553 1.01730 D50 -1.17808 -0.00008 0.00000 -0.03573 -0.03575 -1.21382 D51 2.99465 -0.00007 0.00000 -0.03216 -0.03216 2.96249 D52 -2.71050 -0.00004 0.00000 0.00121 0.00118 -2.70932 D53 0.60102 -0.00004 0.00000 -0.00238 -0.00236 0.59866 D54 1.77286 0.00008 0.00000 0.00749 0.00758 1.78044 D55 -1.19881 0.00009 0.00000 0.00389 0.00404 -1.19477 D56 0.02307 -0.00001 0.00000 -0.00005 -0.00005 0.02302 D57 -2.94860 0.00000 0.00000 -0.00364 -0.00359 -2.95218 D58 -0.01840 0.00002 0.00000 0.03841 0.03842 0.02001 D59 1.77529 0.00013 0.00000 0.03274 0.03268 1.80797 D60 -1.86697 0.00015 0.00000 0.02655 0.02652 -1.84045 D61 -1.80620 -0.00002 0.00000 0.02950 0.02957 -1.77663 D62 -0.01251 0.00009 0.00000 0.02383 0.02383 0.01132 D63 2.62842 0.00012 0.00000 0.01763 0.01767 2.64609 D64 1.84497 -0.00010 0.00000 0.01757 0.01761 1.86258 D65 -2.64452 0.00001 0.00000 0.01190 0.01187 -2.63265 D66 -0.00359 0.00004 0.00000 0.00570 0.00571 0.00211 D67 -1.19501 -0.00004 0.00000 -0.01733 -0.01747 -1.21248 D68 1.94841 -0.00007 0.00000 -0.01372 -0.01390 1.93451 D69 0.46896 -0.00010 0.00000 -0.01990 -0.01989 0.44907 D70 -2.67081 -0.00012 0.00000 -0.01630 -0.01632 -2.68713 D71 3.13556 -0.00002 0.00000 -0.00952 -0.00946 3.12610 D72 -0.00421 -0.00004 0.00000 -0.00592 -0.00588 -0.01010 D73 1.20469 0.00004 0.00000 -0.00212 -0.00196 1.20273 D74 -1.93725 0.00000 0.00000 -0.00901 -0.00881 -1.94606 D75 -3.13096 0.00002 0.00000 0.00317 0.00309 -3.12787 D76 0.01029 -0.00002 0.00000 -0.00373 -0.00376 0.00652 D77 -0.45759 0.00004 0.00000 -0.00080 -0.00082 -0.45841 D78 2.68366 0.00001 0.00000 -0.00770 -0.00767 2.67599 D79 -0.00326 0.00004 0.00000 0.00604 0.00604 0.00278 D80 2.97089 0.00003 0.00000 0.00529 0.00524 2.97613 D81 -2.97552 0.00004 0.00000 0.00230 0.00236 -2.97316 D82 -0.00137 0.00003 0.00000 0.00155 0.00156 0.00019 D83 0.01066 0.00003 0.00000 0.00357 0.00351 0.01417 D84 -3.12950 0.00001 0.00000 0.00642 0.00633 -3.12316 D85 -0.01291 -0.00001 0.00000 -0.00001 0.00005 -0.01285 D86 3.12842 -0.00004 0.00000 -0.00545 -0.00536 3.12306 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.091368 0.001800 NO RMS Displacement 0.021800 0.001200 NO Predicted change in Energy=-2.900196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984455 0.736169 1.448269 2 6 0 -1.391090 1.343531 0.150640 3 6 0 -1.386695 -1.367901 0.123884 4 6 0 -0.986448 -0.786848 1.435223 5 1 0 0.028303 1.116885 1.753198 6 1 0 -1.708716 1.100474 2.230159 7 1 0 0.022898 -1.176352 1.740187 8 1 0 -1.716456 -1.163177 2.206092 9 6 0 0.270064 0.708341 -1.094392 10 1 0 -0.096655 1.344840 -1.903076 11 6 0 0.284351 -0.702008 -1.090372 12 1 0 -0.060237 -1.350550 -1.899514 13 1 0 -1.227984 -2.452779 0.010330 14 1 0 -1.233197 2.430426 0.059062 15 6 0 -2.322050 -0.702649 -0.669596 16 1 0 -2.929441 -1.251595 -1.403628 17 6 0 -2.324920 0.694316 -0.654010 18 1 0 -2.934282 1.257780 -1.374974 19 6 0 1.395297 1.157831 -0.231013 20 6 0 1.417280 -1.121957 -0.221576 21 8 0 1.844968 2.242568 0.101577 22 8 0 1.888026 -2.194929 0.120008 23 8 0 2.057304 0.026313 0.287035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489322 0.000000 3 C 2.518512 2.711567 0.000000 4 C 1.523074 2.520397 1.489104 0.000000 5 H 1.124102 2.152728 3.291055 2.180602 0.000000 6 H 1.126333 2.117630 3.260823 2.171538 1.801388 7 H 2.181218 3.297852 2.153155 1.124054 2.293280 8 H 2.172012 3.257964 2.118076 1.126399 2.906540 9 C 2.835439 2.170946 2.922299 3.195836 2.886888 10 H 3.519968 2.427615 3.623774 4.059564 3.665503 11 C 3.181653 2.920864 2.170306 2.828561 3.385236 12 H 4.051694 3.637634 2.419491 3.506580 4.408898 13 H 3.506616 3.802401 1.102290 2.205444 4.166334 14 H 2.205057 1.102115 3.801980 3.507927 2.487342 15 C 2.888721 2.392974 1.395371 2.494230 3.834683 16 H 3.983402 3.393663 2.174140 3.471352 4.931886 17 C 2.493627 1.393191 2.395438 2.889679 3.392768 18 H 3.470534 2.171703 3.396439 3.983938 4.310710 19 C 2.942959 2.818528 3.774223 3.497260 2.409864 20 C 3.465449 3.755545 2.835861 2.938569 3.292628 21 O 3.476845 3.358981 4.845579 4.355788 2.700979 22 O 4.313555 4.824338 3.377542 3.460504 4.134488 23 O 3.332365 3.693926 3.719083 3.353206 2.730535 6 7 8 9 10 6 H 0.000000 7 H 2.902154 0.000000 8 H 2.263792 1.800720 0.000000 9 C 3.888699 3.412917 4.282761 0.000000 10 H 4.443206 4.432162 5.079288 1.092512 0.000000 11 C 4.271672 2.881913 3.883630 1.410428 2.235004 12 H 5.077323 3.644815 4.431047 2.235253 2.695639 13 H 4.217150 2.487243 2.592885 3.668411 4.400333 14 H 2.590087 4.172865 4.213936 2.560434 2.514002 15 C 3.469295 3.395619 2.974628 2.981677 3.265895 16 H 4.497422 4.313414 3.809099 3.764812 3.874997 17 C 2.977096 3.839769 3.464202 2.632123 2.636002 18 H 3.811002 4.937017 4.490898 3.263195 2.887663 19 C 3.961762 3.349257 4.583619 1.487822 2.248707 20 C 4.552148 2.407441 3.964287 2.329786 3.347316 21 O 4.296966 4.206423 5.358341 2.502902 2.931629 22 O 5.314977 2.672299 4.290518 3.538580 4.534511 23 O 4.371780 2.774321 4.397604 2.359604 3.342849 11 12 13 14 15 11 C 0.000000 12 H 1.092730 0.000000 13 H 2.562011 2.495204 0.000000 14 H 3.665555 4.416745 4.883450 0.000000 15 C 2.640148 2.654858 2.173070 3.395983 0.000000 16 H 3.275460 2.913422 2.517355 4.309754 1.099576 17 C 2.991392 3.295686 3.398355 2.171268 1.397055 18 H 3.779070 3.916461 4.312628 2.515004 2.171559 19 C 2.330600 3.345811 4.469491 2.934727 4.180001 20 C 1.488183 2.247396 2.970233 4.441082 3.789344 21 O 3.539321 4.532623 5.612276 3.084186 5.160722 22 O 2.503119 2.930388 3.128583 5.580292 4.535980 23 O 2.360310 3.340767 4.124994 4.081559 4.541505 16 17 18 19 20 16 H 0.000000 17 C 2.171161 0.000000 18 H 2.509543 1.099365 0.000000 19 C 5.087604 3.772769 4.479274 0.000000 20 C 4.506444 4.182093 5.092108 2.279913 0.000000 21 O 6.104900 4.511758 5.098161 1.220441 3.406959 22 O 5.139974 5.166793 6.116439 3.406905 1.220472 23 O 5.418396 4.531631 5.403213 1.409596 1.409553 21 22 23 21 O 0.000000 22 O 4.437745 0.000000 23 O 2.234114 2.233936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951174 0.738388 1.448977 2 6 0 -1.353617 1.359466 0.156544 3 6 0 -1.387135 -1.351544 0.112928 4 6 0 -0.974456 -0.784342 1.426476 5 1 0 0.067806 1.103044 1.752803 6 1 0 -1.667675 1.107844 2.235586 7 1 0 0.030369 -1.189768 1.725563 8 1 0 -1.707070 -1.155285 2.197482 9 6 0 0.294359 0.709007 -1.098080 10 1 0 -0.066136 1.355602 -1.901535 11 6 0 0.288985 -0.701402 -1.102871 12 1 0 -0.067309 -1.340004 -1.914845 13 1 0 -1.243951 -2.437794 -0.007907 14 1 0 -1.180884 2.444608 0.071181 15 6 0 -2.315756 -0.668374 -0.673203 16 1 0 -2.933186 -1.204201 -1.408551 17 6 0 -2.299086 0.728370 -0.648928 18 1 0 -2.902927 1.304769 -1.364291 19 6 0 1.428622 1.137367 -0.235776 20 6 0 1.418832 -1.142520 -0.240578 21 8 0 1.894487 2.213632 0.102009 22 8 0 1.875700 -2.224063 0.092722 23 8 0 2.076502 -0.006483 0.272967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203172 0.8815749 0.6756023 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 470.6185700194 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.009448 -0.000646 0.005990 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504006903383E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000177686 -0.000631624 0.000460161 2 6 0.000394765 0.000567515 0.000373176 3 6 -0.001015488 0.000549008 -0.000935789 4 6 -0.000006095 0.000758830 0.000316247 5 1 -0.000080554 -0.000094776 0.000258234 6 1 0.000142032 -0.000136690 -0.000050105 7 1 -0.000077100 0.000123812 0.000228486 8 1 0.000105834 0.000190334 -0.000096447 9 6 -0.000128487 -0.000505590 0.000162194 10 1 0.000057567 -0.000030174 -0.000001299 11 6 -0.000240776 0.000431328 -0.000332098 12 1 -0.000052733 0.000141822 0.000015686 13 1 0.000013540 0.000093788 -0.000112806 14 1 0.000024459 0.000188911 -0.000030736 15 6 0.000522907 -0.000560107 0.000589817 16 1 0.000150220 -0.000002524 0.000054003 17 6 -0.000570619 -0.000960706 -0.000561315 18 1 -0.000069941 -0.000023067 -0.000142703 19 6 0.000250440 -0.000244515 -0.000411944 20 6 0.000228892 0.000094311 -0.000428586 21 8 0.000042822 0.000173022 0.000150789 22 8 0.000037908 -0.000122623 0.000147051 23 8 0.000092721 -0.000000284 0.000347984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015488 RMS 0.000349862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178539 RMS 0.000195300 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 22 23 24 25 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 --- -0.08943 0.00182 0.00355 0.00806 0.00864 Eigenvalues --- 0.01307 0.01853 0.02042 0.02235 0.02244 Eigenvalues --- 0.02676 0.03115 0.03277 0.03633 0.03916 Eigenvalues --- 0.04049 0.04730 0.05032 0.05135 0.05365 Eigenvalues --- 0.06628 0.06928 0.07440 0.07549 0.08201 Eigenvalues --- 0.08643 0.08917 0.09524 0.09725 0.10386 Eigenvalues --- 0.11831 0.12886 0.13058 0.14793 0.15360 Eigenvalues --- 0.15759 0.20053 0.22377 0.24950 0.25062 Eigenvalues --- 0.27961 0.29627 0.31198 0.31213 0.31236 Eigenvalues --- 0.31319 0.31381 0.31697 0.33169 0.33377 Eigenvalues --- 0.33544 0.33721 0.33866 0.33969 0.34006 Eigenvalues --- 0.35548 0.37001 0.43437 0.46828 0.53969 Eigenvalues --- 0.57669 0.94917 1.00164 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 R11 1 0.55391 0.53859 -0.16582 -0.15323 -0.14806 D63 D78 R7 D28 D3 1 0.13920 0.13679 -0.13644 0.12897 -0.12041 RFO step: Lambda0=6.433613662D-07 Lambda=-4.02142127D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084947 RMS(Int)= 0.00003962 Iteration 2 RMS(Cart)= 0.00005379 RMS(Int)= 0.00001374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81441 0.00050 0.00000 0.00081 0.00081 2.81522 R2 2.87819 -0.00079 0.00000 -0.00220 -0.00220 2.87599 R3 2.12425 -0.00003 0.00000 -0.00014 -0.00014 2.12411 R4 2.12846 -0.00017 0.00000 -0.00042 -0.00042 2.12804 R5 4.10249 0.00023 0.00000 -0.00178 -0.00178 4.10071 R6 2.08270 0.00019 0.00000 0.00038 0.00038 2.08307 R7 2.63275 0.00102 0.00000 0.00304 0.00304 2.63579 R8 2.81400 0.00069 0.00000 0.00137 0.00137 2.81536 R9 4.10128 0.00023 0.00000 0.00119 0.00119 4.10247 R10 2.08303 -0.00008 0.00000 -0.00014 -0.00014 2.08289 R11 2.63687 -0.00118 0.00000 -0.00262 -0.00262 2.63425 R12 2.12415 -0.00005 0.00000 -0.00010 -0.00010 2.12405 R13 2.12859 -0.00020 0.00000 -0.00051 -0.00051 2.12807 R14 2.06455 -0.00004 0.00000 0.00015 0.00015 2.06470 R15 2.66532 -0.00043 0.00000 -0.00079 -0.00080 2.66452 R16 2.81158 0.00020 0.00000 0.00085 0.00085 2.81243 R17 2.06496 -0.00008 0.00000 -0.00032 -0.00032 2.06464 R18 2.81226 0.00023 0.00000 0.00014 0.00013 2.81239 R19 2.07790 -0.00012 0.00000 -0.00022 -0.00022 2.07767 R20 2.64005 -0.00039 0.00000 -0.00063 -0.00063 2.63943 R21 2.07750 0.00012 0.00000 0.00033 0.00033 2.07783 R22 2.30630 0.00021 0.00000 0.00024 0.00024 2.30654 R23 2.66375 0.00000 0.00000 0.00012 0.00012 2.66387 R24 2.30636 0.00016 0.00000 0.00019 0.00019 2.30655 R25 2.66367 0.00002 0.00000 0.00021 0.00020 2.66387 A1 1.98229 -0.00023 0.00000 -0.00109 -0.00110 1.98119 A2 1.92220 0.00024 0.00000 0.00202 0.00203 1.92423 A3 1.87273 0.00013 0.00000 0.00019 0.00019 1.87292 A4 1.92003 -0.00002 0.00000 0.00030 0.00029 1.92032 A5 1.90555 0.00000 0.00000 -0.00043 -0.00042 1.90513 A6 1.85613 -0.00009 0.00000 -0.00103 -0.00103 1.85510 A7 1.74309 0.00029 0.00000 -0.00068 -0.00069 1.74240 A8 2.02135 -0.00001 0.00000 0.00069 0.00069 2.02204 A9 2.09001 -0.00011 0.00000 -0.00105 -0.00105 2.08896 A10 1.70245 -0.00001 0.00000 -0.00011 -0.00009 1.70236 A11 1.61612 -0.00028 0.00000 0.00186 0.00185 1.61797 A12 2.10318 0.00012 0.00000 -0.00010 -0.00010 2.10309 A13 1.73759 0.00013 0.00000 0.00316 0.00315 1.74074 A14 2.02201 0.00006 0.00000 0.00015 0.00015 2.02216 A15 2.08853 0.00015 0.00000 0.00097 0.00098 2.08950 A16 1.70467 -0.00008 0.00000 -0.00131 -0.00128 1.70339 A17 1.62251 -0.00001 0.00000 -0.00353 -0.00355 1.61896 A18 2.10268 -0.00023 0.00000 -0.00042 -0.00042 2.10226 A19 1.98022 0.00016 0.00000 0.00118 0.00117 1.98140 A20 1.92091 -0.00023 0.00000 -0.00086 -0.00087 1.92004 A21 1.90612 -0.00006 0.00000 -0.00091 -0.00090 1.90521 A22 1.92310 0.00018 0.00000 0.00107 0.00108 1.92418 A23 1.87350 -0.00006 0.00000 -0.00030 -0.00030 1.87321 A24 1.85512 0.00000 0.00000 -0.00028 -0.00028 1.85484 A25 1.56800 0.00000 0.00000 -0.00334 -0.00331 1.56469 A26 1.87411 -0.00001 0.00000 0.00148 0.00141 1.87553 A27 1.72896 0.00009 0.00000 0.00863 0.00866 1.73762 A28 2.19948 -0.00005 0.00000 -0.00106 -0.00106 2.19841 A29 2.10295 -0.00003 0.00000 -0.00129 -0.00130 2.10165 A30 1.86793 0.00004 0.00000 -0.00058 -0.00058 1.86735 A31 1.87612 -0.00004 0.00000 -0.00125 -0.00131 1.87480 A32 1.56018 -0.00007 0.00000 0.00311 0.00314 1.56332 A33 1.74462 0.00017 0.00000 -0.00489 -0.00487 1.73975 A34 2.19959 0.00006 0.00000 -0.00070 -0.00070 2.19889 A35 1.86664 -0.00005 0.00000 0.00054 0.00054 1.86719 A36 2.10003 -0.00003 0.00000 0.00142 0.00142 2.10145 A37 2.10816 -0.00016 0.00000 -0.00060 -0.00060 2.10756 A38 2.06208 0.00014 0.00000 -0.00052 -0.00053 2.06155 A39 2.10077 0.00001 0.00000 0.00071 0.00071 2.10148 A40 2.06125 -0.00016 0.00000 0.00022 0.00021 2.06146 A41 2.10767 0.00017 0.00000 0.00013 0.00014 2.10781 A42 2.10171 -0.00002 0.00000 -0.00038 -0.00038 2.10133 A43 2.35367 -0.00001 0.00000 -0.00007 -0.00007 2.35359 A44 1.90281 0.00010 0.00000 0.00049 0.00049 1.90330 A45 2.02670 -0.00009 0.00000 -0.00040 -0.00041 2.02629 A46 2.35337 -0.00001 0.00000 0.00018 0.00018 2.35355 A47 1.90333 0.00014 0.00000 0.00008 0.00008 1.90341 A48 2.02646 -0.00012 0.00000 -0.00024 -0.00024 2.02622 A49 1.88396 -0.00023 0.00000 -0.00056 -0.00056 1.88340 D1 -1.15459 0.00010 0.00000 0.00360 0.00363 -1.15096 D2 -2.95972 -0.00004 0.00000 0.00389 0.00390 -2.95582 D3 0.56923 -0.00007 0.00000 0.00512 0.00512 0.57435 D4 1.00774 0.00008 0.00000 0.00475 0.00477 1.01251 D5 -0.79739 -0.00006 0.00000 0.00504 0.00504 -0.79235 D6 2.73156 -0.00009 0.00000 0.00627 0.00626 2.73782 D7 3.02103 0.00017 0.00000 0.00469 0.00471 3.02573 D8 1.21590 0.00002 0.00000 0.00498 0.00498 1.22088 D9 -1.53834 -0.00001 0.00000 0.00620 0.00620 -1.53214 D10 0.00632 -0.00005 0.00000 -0.00760 -0.00760 -0.00128 D11 2.17018 0.00013 0.00000 -0.00599 -0.00599 2.16419 D12 -2.08272 -0.00004 0.00000 -0.00735 -0.00735 -2.09007 D13 -2.15719 -0.00017 0.00000 -0.00969 -0.00968 -2.16688 D14 0.00667 0.00001 0.00000 -0.00808 -0.00808 -0.00141 D15 2.03695 -0.00016 0.00000 -0.00944 -0.00944 2.02752 D16 2.09532 -0.00005 0.00000 -0.00837 -0.00837 2.08696 D17 -2.02400 0.00014 0.00000 -0.00676 -0.00676 -2.03076 D18 0.00628 -0.00003 0.00000 -0.00812 -0.00812 -0.00184 D19 -2.99519 -0.00004 0.00000 0.01339 0.01339 -2.98180 D20 1.05439 0.00002 0.00000 0.01549 0.01550 1.06989 D21 -0.88530 -0.00006 0.00000 0.01226 0.01225 -0.87305 D22 -0.93634 0.00002 0.00000 0.01392 0.01392 -0.92242 D23 3.11324 0.00008 0.00000 0.01602 0.01603 3.12927 D24 1.17355 0.00000 0.00000 0.01279 0.01278 1.18633 D25 1.17961 0.00009 0.00000 0.01415 0.01415 1.19376 D26 -1.05399 0.00015 0.00000 0.01625 0.01626 -1.03773 D27 -2.99368 0.00007 0.00000 0.01302 0.01301 -2.98067 D28 -0.59942 -0.00004 0.00000 0.00000 0.00000 -0.59942 D29 2.71102 -0.00002 0.00000 0.00027 0.00027 2.71129 D30 1.19687 0.00012 0.00000 0.00014 0.00011 1.19698 D31 -1.77587 0.00013 0.00000 0.00040 0.00039 -1.77549 D32 2.94788 -0.00004 0.00000 0.00113 0.00111 2.94899 D33 -0.02487 -0.00003 0.00000 0.00139 0.00139 -0.02348 D34 1.15050 -0.00005 0.00000 0.00243 0.00240 1.15290 D35 -1.01217 0.00000 0.00000 0.00187 0.00185 -1.01032 D36 -3.02516 -0.00006 0.00000 0.00181 0.00179 -3.02336 D37 2.95541 -0.00005 0.00000 0.00267 0.00267 2.95808 D38 0.79274 0.00000 0.00000 0.00211 0.00211 0.79486 D39 -1.22024 -0.00006 0.00000 0.00205 0.00205 -1.21819 D40 -0.57716 -0.00015 0.00000 0.00444 0.00443 -0.57272 D41 -2.73983 -0.00011 0.00000 0.00387 0.00388 -2.73594 D42 1.53038 -0.00017 0.00000 0.00382 0.00382 1.53420 D43 -1.09014 0.00012 0.00000 0.01665 0.01664 -1.07350 D44 2.96191 0.00009 0.00000 0.01647 0.01647 2.97838 D45 0.85504 0.00011 0.00000 0.01485 0.01486 0.86990 D46 3.13424 0.00004 0.00000 0.01607 0.01606 -3.13288 D47 0.90312 0.00001 0.00000 0.01589 0.01589 0.91901 D48 -1.20375 0.00004 0.00000 0.01427 0.01428 -1.18948 D49 1.01730 0.00029 0.00000 0.01735 0.01734 1.03464 D50 -1.21382 0.00026 0.00000 0.01717 0.01716 -1.19666 D51 2.96249 0.00029 0.00000 0.01555 0.01555 2.97804 D52 -2.70932 0.00004 0.00000 -0.00216 -0.00217 -2.71149 D53 0.59866 0.00006 0.00000 0.00057 0.00058 0.59924 D54 1.78044 -0.00014 0.00000 -0.00392 -0.00390 1.77654 D55 -1.19477 -0.00012 0.00000 -0.00118 -0.00115 -1.19592 D56 0.02302 0.00000 0.00000 -0.00017 -0.00017 0.02286 D57 -2.95218 0.00002 0.00000 0.00257 0.00258 -2.94960 D58 0.02001 0.00006 0.00000 -0.01804 -0.01804 0.00197 D59 1.80797 -0.00004 0.00000 -0.01527 -0.01529 1.79268 D60 -1.84045 -0.00009 0.00000 -0.01225 -0.01225 -1.85270 D61 -1.77663 0.00010 0.00000 -0.01430 -0.01428 -1.79091 D62 0.01132 -0.00001 0.00000 -0.01153 -0.01152 -0.00021 D63 2.64609 -0.00006 0.00000 -0.00850 -0.00849 2.63760 D64 1.86258 0.00018 0.00000 -0.00798 -0.00797 1.85460 D65 -2.63265 0.00007 0.00000 -0.00521 -0.00522 -2.63787 D66 0.00211 0.00002 0.00000 -0.00218 -0.00218 -0.00007 D67 -1.21248 0.00006 0.00000 0.00943 0.00940 -1.20308 D68 1.93451 -0.00004 0.00000 0.00546 0.00542 1.93992 D69 0.44907 0.00010 0.00000 0.01044 0.01045 0.45951 D70 -2.68713 0.00001 0.00000 0.00647 0.00647 -2.68067 D71 3.12610 0.00002 0.00000 0.00461 0.00463 3.13073 D72 -0.01010 -0.00008 0.00000 0.00064 0.00064 -0.00945 D73 1.20273 -0.00005 0.00000 0.00190 0.00193 1.20466 D74 -1.94606 0.00003 0.00000 0.00620 0.00624 -1.93982 D75 -3.12787 -0.00005 0.00000 -0.00125 -0.00127 -3.12914 D76 0.00652 0.00004 0.00000 0.00305 0.00304 0.00957 D77 -0.45841 -0.00006 0.00000 0.00085 0.00085 -0.45756 D78 2.67599 0.00002 0.00000 0.00515 0.00516 2.68115 D79 0.00278 -0.00002 0.00000 -0.00306 -0.00305 -0.00027 D80 2.97613 -0.00002 0.00000 -0.00327 -0.00328 2.97285 D81 -2.97316 0.00001 0.00000 -0.00020 -0.00019 -2.97334 D82 0.00019 0.00001 0.00000 -0.00041 -0.00041 -0.00022 D83 0.01417 0.00010 0.00000 0.00128 0.00126 0.01543 D84 -3.12316 0.00003 0.00000 -0.00186 -0.00188 -3.12504 D85 -0.01285 -0.00009 0.00000 -0.00264 -0.00263 -0.01548 D86 3.12306 -0.00002 0.00000 0.00076 0.00078 3.12384 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.046725 0.001800 NO RMS Displacement 0.010851 0.001200 NO Predicted change in Energy=-1.992658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990896 0.743758 1.448759 2 6 0 -1.395704 1.345012 0.147230 3 6 0 -1.382061 -1.365838 0.128733 4 6 0 -0.982309 -0.778088 1.438058 5 1 0 0.016898 1.132195 1.760067 6 1 0 -1.722002 1.103707 2.225961 7 1 0 0.030335 -1.159152 1.742554 8 1 0 -1.707813 -1.157251 2.211391 9 6 0 0.272129 0.711768 -1.088184 10 1 0 -0.088631 1.355859 -1.893636 11 6 0 0.281055 -0.698185 -1.096517 12 1 0 -0.071613 -1.337631 -1.909178 13 1 0 -1.218217 -2.450212 0.018423 14 1 0 -1.241930 2.432341 0.051485 15 6 0 -2.319437 -0.708484 -0.666508 16 1 0 -2.923271 -1.263299 -1.398882 17 6 0 -2.326659 0.688191 -0.657370 18 1 0 -2.936187 1.246167 -1.382716 19 6 0 1.400959 1.148721 -0.222290 20 6 0 1.415489 -1.130780 -0.235807 21 8 0 1.853317 2.228634 0.122596 22 8 0 1.882478 -2.208789 0.095282 23 8 0 2.059934 0.010084 0.284063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489750 0.000000 3 C 2.519102 2.710948 0.000000 4 C 1.521908 2.518865 1.489827 0.000000 5 H 1.124030 2.154524 3.295225 2.179744 0.000000 6 H 1.126110 2.117976 3.257695 2.170044 1.800456 7 H 2.179518 3.293856 2.154531 1.124000 2.291454 8 H 2.170118 3.258756 2.118274 1.126128 2.901703 9 C 2.834138 2.170003 2.921246 3.189856 2.890404 10 H 3.515730 2.423570 3.629128 4.056177 3.662063 11 C 3.189905 2.921144 2.170934 2.833116 3.402961 12 H 4.056230 3.630235 2.423046 3.513751 4.423939 13 H 3.506991 3.801555 1.102216 2.206132 4.170429 14 H 2.206061 1.102315 3.801548 3.506685 2.488831 15 C 2.889357 2.394222 1.393985 2.494384 3.838596 16 H 3.983895 3.395175 2.172430 3.471454 4.935782 17 C 2.494620 1.394802 2.393587 2.889302 3.396085 18 H 3.471862 2.173383 3.394460 3.983970 4.314022 19 C 2.945737 2.827790 3.767151 3.485586 2.417775 20 C 3.484587 3.765511 2.830977 2.945446 3.325752 21 O 3.471759 3.367125 4.836108 4.337233 2.693682 22 O 4.336555 4.835150 3.371780 3.472312 4.173017 23 O 3.346992 3.707046 3.710070 3.347859 2.758934 6 7 8 9 10 6 H 0.000000 7 H 2.902568 0.000000 8 H 2.261049 1.800269 0.000000 9 C 3.887639 3.401748 4.277919 0.000000 10 H 4.438757 4.422818 5.078259 1.092590 0.000000 11 C 4.277606 2.887158 3.886977 1.410005 2.234090 12 H 5.077725 3.657513 4.437204 2.234329 2.693588 13 H 4.213949 2.489648 2.592405 3.666583 4.406598 14 H 2.593084 4.168597 4.215141 2.559608 2.504478 15 C 3.465161 3.395307 2.976202 2.985154 3.277781 16 H 4.492800 4.313150 3.810860 3.769351 3.891010 17 C 2.975207 3.837673 3.466759 2.634361 2.642518 18 H 3.810130 4.934890 4.494767 3.265827 2.895108 19 C 3.968482 3.326485 4.572173 1.488273 2.248373 20 C 4.571333 2.415237 3.967933 2.329979 3.345765 21 O 4.297966 4.174281 5.339375 2.503402 2.932250 22 O 5.338979 2.691779 4.298119 3.538851 4.532966 23 O 4.389763 2.759272 4.390123 2.360438 3.342127 11 12 13 14 15 11 C 0.000000 12 H 1.092558 0.000000 13 H 2.561349 2.503634 0.000000 14 H 3.665731 4.407554 4.882723 0.000000 15 C 2.635825 2.644384 2.171504 3.397251 0.000000 16 H 3.267796 2.897910 2.514901 4.311407 1.099458 17 C 2.985810 3.279666 3.396309 2.172825 1.396724 18 H 3.770022 3.893451 4.310201 2.516833 2.171174 19 C 2.330132 3.346043 4.457617 2.950846 4.181852 20 C 1.488254 2.248206 2.956678 4.454239 3.783320 21 O 3.538998 4.533398 5.597926 3.102758 5.163450 22 O 2.503371 2.931765 3.111029 5.594991 4.526292 23 O 2.360520 3.342175 4.107298 4.101674 4.538591 16 17 18 19 20 16 H 0.000000 17 C 2.171199 0.000000 18 H 2.509552 1.099540 0.000000 19 C 5.089320 3.781073 4.490759 0.000000 20 C 4.493901 4.182110 5.089437 2.279587 0.000000 21 O 6.109360 4.522555 5.115717 1.220567 3.406729 22 O 5.120713 5.164863 6.110706 3.406697 1.220574 23 O 5.411667 4.537435 5.409924 1.409658 1.409661 21 22 23 21 O 0.000000 22 O 4.437602 0.000000 23 O 2.233993 2.233948 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965606 0.759750 1.439638 2 6 0 -1.369507 1.355519 0.135307 3 6 0 -1.372409 -1.355427 0.133338 4 6 0 -0.966308 -0.762157 1.438213 5 1 0 0.045192 1.143920 1.746465 6 1 0 -1.692857 1.128882 2.216149 7 1 0 0.044641 -1.147531 1.742919 8 1 0 -1.692465 -1.132167 2.215358 9 6 0 0.291814 0.704593 -1.099691 10 1 0 -0.066726 1.345952 -1.908308 11 6 0 0.292137 -0.705413 -1.099431 12 1 0 -0.066141 -1.347636 -1.907435 13 1 0 -1.215406 -2.441432 0.029311 14 1 0 -1.209320 2.441285 0.032603 15 6 0 -2.307451 -0.697224 -0.663946 16 1 0 -2.916205 -1.252798 -1.391658 17 6 0 -2.306149 0.699499 -0.663324 18 1 0 -2.913807 1.256752 -1.390792 19 6 0 1.425118 1.139919 -0.238837 20 6 0 1.425740 -1.139668 -0.238463 21 8 0 1.884774 2.219133 0.098503 22 8 0 1.886858 -2.218469 0.098230 23 8 0 2.078221 0.000389 0.273086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201346 0.8806938 0.6753142 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 470.5485534570 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004648 0.000376 -0.002869 Ang= 0.63 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) = -0.504189620476E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -0.000020187 0.000081190 -0.000055994 2 6 -0.000270753 -0.000178337 -0.000304418 3 6 0.000253269 -0.000191097 0.000312660 4 6 0.000018718 -0.000122243 -0.000014381 5 1 0.000002112 0.000006569 -0.000020270 6 1 -0.000020198 0.000025385 0.000033360 7 1 0.000013362 -0.000040717 0.000002075 8 1 -0.000032885 -0.000010876 -0.000000636 9 6 0.000085157 0.000099694 -0.000020147 10 1 0.000003195 0.000027744 0.000013914 11 6 0.000051875 -0.000087605 0.000013474 12 1 -0.000000442 -0.000008636 -0.000007849 13 1 0.000071669 -0.000029060 0.000015696 14 1 -0.000048517 -0.000055654 -0.000010527 15 6 -0.000184407 0.000193333 -0.000172398 16 1 -0.000037867 0.000014285 -0.000035122 17 6 0.000234594 0.000319306 0.000231877 18 1 0.000033907 -0.000009598 0.000045319 19 6 -0.000044902 0.000027420 0.000115627 20 6 -0.000000370 -0.000091426 0.000020635 21 8 -0.000000706 -0.000068539 -0.000074462 22 8 -0.000032216 0.000077171 -0.000033915 23 8 -0.000074409 0.000021692 -0.000054517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319306 RMS 0.000110261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431712 RMS 0.000056245 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 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 --- -0.08903 0.00096 0.00405 0.00723 0.00865 Eigenvalues --- 0.01304 0.01852 0.02040 0.02194 0.02245 Eigenvalues --- 0.02653 0.03129 0.03293 0.03624 0.03893 Eigenvalues --- 0.04046 0.04714 0.05032 0.05100 0.05349 Eigenvalues --- 0.06636 0.06912 0.07433 0.07539 0.08203 Eigenvalues --- 0.08645 0.08887 0.09541 0.09697 0.10399 Eigenvalues --- 0.11838 0.12884 0.13068 0.14809 0.15338 Eigenvalues --- 0.15757 0.20066 0.22383 0.24949 0.25061 Eigenvalues --- 0.27989 0.29628 0.31200 0.31213 0.31237 Eigenvalues --- 0.31324 0.31381 0.31722 0.33169 0.33393 Eigenvalues --- 0.33545 0.33846 0.33882 0.33977 0.34008 Eigenvalues --- 0.35555 0.37442 0.43433 0.46857 0.54076 Eigenvalues --- 0.57743 0.94917 1.00199 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 R11 1 0.55010 0.54406 -0.16392 -0.15364 -0.14704 D63 D78 R7 D28 D70 1 0.14378 0.13984 -0.13606 0.12598 -0.12415 RFO step: Lambda0=3.361757123D-10 Lambda=-3.21578868D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398793 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 0.00003 0.00000 -0.00001 -0.00001 2.81521 R2 2.87599 0.00013 0.00000 0.00057 0.00057 2.87656 R3 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R4 2.12804 0.00004 0.00000 0.00028 0.00028 2.12832 R5 4.10071 0.00002 0.00000 0.00106 0.00106 4.10177 R6 2.08307 -0.00006 0.00000 -0.00026 -0.00026 2.08282 R7 2.63579 -0.00043 0.00000 -0.00164 -0.00164 2.63416 R8 2.81536 -0.00010 0.00000 -0.00030 -0.00029 2.81507 R9 4.10247 -0.00002 0.00000 -0.00043 -0.00043 4.10204 R10 2.08289 0.00004 0.00000 0.00020 0.00020 2.08308 R11 2.63425 0.00037 0.00000 0.00169 0.00169 2.63594 R12 2.12405 0.00003 0.00000 0.00012 0.00012 2.12417 R13 2.12807 0.00002 0.00000 0.00014 0.00014 2.12821 R14 2.06470 0.00001 0.00000 0.00003 0.00003 2.06473 R15 2.66452 0.00009 0.00000 0.00030 0.00029 2.66482 R16 2.81243 -0.00006 0.00000 -0.00024 -0.00024 2.81219 R17 2.06464 0.00001 0.00000 0.00001 0.00001 2.06465 R18 2.81239 -0.00008 0.00000 -0.00043 -0.00043 2.81196 R19 2.07767 0.00004 0.00000 0.00019 0.00019 2.07787 R20 2.63943 0.00006 0.00000 0.00026 0.00027 2.63969 R21 2.07783 -0.00005 0.00000 -0.00015 -0.00015 2.07768 R22 2.30654 -0.00008 0.00000 -0.00012 -0.00012 2.30642 R23 2.66387 -0.00003 0.00000 -0.00010 -0.00010 2.66377 R24 2.30655 -0.00009 0.00000 -0.00013 -0.00013 2.30642 R25 2.66387 -0.00002 0.00000 -0.00012 -0.00012 2.66375 A1 1.98119 0.00007 0.00000 0.00010 0.00010 1.98129 A2 1.92423 -0.00002 0.00000 0.00004 0.00004 1.92428 A3 1.87292 -0.00003 0.00000 -0.00002 -0.00002 1.87290 A4 1.92032 -0.00003 0.00000 0.00004 0.00004 1.92036 A5 1.90513 0.00000 0.00000 -0.00009 -0.00009 1.90504 A6 1.85510 0.00001 0.00000 -0.00010 -0.00010 1.85500 A7 1.74240 -0.00004 0.00000 -0.00103 -0.00104 1.74136 A8 2.02204 0.00000 0.00000 0.00037 0.00037 2.02241 A9 2.08896 0.00003 0.00000 -0.00006 -0.00006 2.08890 A10 1.70236 0.00001 0.00000 0.00042 0.00043 1.70278 A11 1.61797 0.00005 0.00000 0.00155 0.00155 1.61952 A12 2.10309 -0.00005 0.00000 -0.00071 -0.00071 2.10238 A13 1.74074 0.00005 0.00000 0.00125 0.00125 1.74199 A14 2.02216 -0.00001 0.00000 -0.00035 -0.00035 2.02181 A15 2.08950 -0.00006 0.00000 -0.00020 -0.00020 2.08930 A16 1.70339 -0.00001 0.00000 -0.00102 -0.00102 1.70237 A17 1.61896 -0.00006 0.00000 -0.00133 -0.00133 1.61763 A18 2.10226 0.00008 0.00000 0.00101 0.00101 2.10327 A19 1.98140 -0.00007 0.00000 -0.00013 -0.00013 1.98126 A20 1.92004 0.00006 0.00000 0.00047 0.00047 1.92051 A21 1.90521 0.00001 0.00000 -0.00019 -0.00019 1.90503 A22 1.92418 -0.00001 0.00000 -0.00018 -0.00017 1.92400 A23 1.87321 0.00002 0.00000 -0.00011 -0.00011 1.87310 A24 1.85484 -0.00001 0.00000 0.00013 0.00013 1.85497 A25 1.56469 -0.00002 0.00000 -0.00140 -0.00140 1.56329 A26 1.87553 0.00000 0.00000 0.00011 0.00010 1.87563 A27 1.73762 0.00002 0.00000 0.00219 0.00219 1.73981 A28 2.19841 0.00002 0.00000 0.00039 0.00039 2.19880 A29 2.10165 0.00000 0.00000 -0.00042 -0.00042 2.10123 A30 1.86735 -0.00003 0.00000 -0.00029 -0.00029 1.86706 A31 1.87480 0.00000 0.00000 -0.00013 -0.00014 1.87466 A32 1.56332 0.00003 0.00000 0.00124 0.00125 1.56456 A33 1.73975 -0.00005 0.00000 -0.00317 -0.00316 1.73659 A34 2.19889 -0.00002 0.00000 -0.00012 -0.00012 2.19878 A35 1.86719 0.00002 0.00000 0.00032 0.00032 1.86751 A36 2.10145 0.00000 0.00000 0.00068 0.00068 2.10213 A37 2.10756 0.00006 0.00000 0.00021 0.00021 2.10777 A38 2.06155 -0.00003 0.00000 0.00001 0.00001 2.06156 A39 2.10148 -0.00002 0.00000 -0.00020 -0.00020 2.10128 A40 2.06146 0.00006 0.00000 0.00003 0.00003 2.06149 A41 2.10781 -0.00005 0.00000 -0.00025 -0.00025 2.10756 A42 2.10133 -0.00001 0.00000 0.00022 0.00022 2.10156 A43 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A44 1.90330 -0.00001 0.00000 0.00000 0.00000 1.90330 A45 2.02629 0.00002 0.00000 0.00001 0.00001 2.02630 A46 2.35355 0.00002 0.00000 0.00005 0.00005 2.35361 A47 1.90341 -0.00004 0.00000 -0.00029 -0.00029 1.90312 A48 2.02622 0.00003 0.00000 0.00023 0.00023 2.02645 A49 1.88340 0.00006 0.00000 0.00024 0.00024 1.88364 D1 -1.15096 0.00000 0.00000 0.00131 0.00131 -1.14965 D2 -2.95582 0.00001 0.00000 0.00127 0.00127 -2.95455 D3 0.57435 0.00004 0.00000 0.00250 0.00250 0.57685 D4 1.01251 -0.00001 0.00000 0.00147 0.00148 1.01399 D5 -0.79235 0.00001 0.00000 0.00144 0.00144 -0.79091 D6 2.73782 0.00004 0.00000 0.00267 0.00267 2.74049 D7 3.02573 -0.00002 0.00000 0.00137 0.00137 3.02711 D8 1.22088 -0.00001 0.00000 0.00133 0.00133 1.22221 D9 -1.53214 0.00002 0.00000 0.00257 0.00256 -1.52958 D10 -0.00128 0.00002 0.00000 -0.00267 -0.00267 -0.00395 D11 2.16419 0.00000 0.00000 -0.00263 -0.00264 2.16155 D12 -2.09007 0.00003 0.00000 -0.00232 -0.00232 -2.09239 D13 -2.16688 0.00002 0.00000 -0.00284 -0.00283 -2.16971 D14 -0.00141 0.00000 0.00000 -0.00280 -0.00280 -0.00421 D15 2.02752 0.00002 0.00000 -0.00248 -0.00248 2.02503 D16 2.08696 0.00002 0.00000 -0.00269 -0.00269 2.08426 D17 -2.03076 0.00000 0.00000 -0.00266 -0.00266 -2.03342 D18 -0.00184 0.00003 0.00000 -0.00234 -0.00234 -0.00418 D19 -2.98180 0.00002 0.00000 0.00586 0.00586 -2.97594 D20 1.06989 0.00000 0.00000 0.00597 0.00597 1.07586 D21 -0.87305 0.00002 0.00000 0.00537 0.00537 -0.86769 D22 -0.92242 0.00001 0.00000 0.00611 0.00611 -0.91631 D23 3.12927 0.00000 0.00000 0.00622 0.00622 3.13549 D24 1.18633 0.00002 0.00000 0.00562 0.00561 1.19194 D25 1.19376 -0.00002 0.00000 0.00573 0.00573 1.19949 D26 -1.03773 -0.00004 0.00000 0.00584 0.00584 -1.03189 D27 -2.98067 -0.00002 0.00000 0.00524 0.00524 -2.97544 D28 -0.59942 0.00000 0.00000 -0.00057 -0.00057 -0.59999 D29 2.71129 -0.00001 0.00000 -0.00065 -0.00065 2.71065 D30 1.19698 -0.00001 0.00000 -0.00085 -0.00086 1.19613 D31 -1.77549 -0.00001 0.00000 -0.00094 -0.00094 -1.77643 D32 2.94899 0.00002 0.00000 0.00047 0.00047 2.94946 D33 -0.02348 0.00002 0.00000 0.00039 0.00039 -0.02309 D34 1.15290 -0.00001 0.00000 0.00124 0.00123 1.15413 D35 -1.01032 -0.00002 0.00000 0.00085 0.00085 -1.00947 D36 -3.02336 -0.00002 0.00000 0.00085 0.00084 -3.02252 D37 2.95808 0.00000 0.00000 0.00064 0.00063 2.95871 D38 0.79486 -0.00001 0.00000 0.00025 0.00025 0.79511 D39 -1.21819 -0.00001 0.00000 0.00025 0.00025 -1.21794 D40 -0.57272 0.00004 0.00000 0.00210 0.00210 -0.57062 D41 -2.73594 0.00003 0.00000 0.00171 0.00171 -2.73423 D42 1.53420 0.00003 0.00000 0.00171 0.00171 1.53591 D43 -1.07350 0.00000 0.00000 0.00603 0.00603 -1.06748 D44 2.97838 0.00001 0.00000 0.00569 0.00569 2.98408 D45 0.86990 0.00001 0.00000 0.00506 0.00506 0.87496 D46 -3.13288 0.00000 0.00000 0.00636 0.00636 -3.12652 D47 0.91901 0.00001 0.00000 0.00603 0.00603 0.92503 D48 -1.18948 0.00001 0.00000 0.00539 0.00539 -1.18409 D49 1.03464 -0.00006 0.00000 0.00571 0.00571 1.04035 D50 -1.19666 -0.00006 0.00000 0.00538 0.00538 -1.19128 D51 2.97804 -0.00005 0.00000 0.00474 0.00474 2.98279 D52 -2.71149 0.00000 0.00000 -0.00009 -0.00009 -2.71158 D53 0.59924 0.00001 0.00000 -0.00012 -0.00012 0.59912 D54 1.77654 -0.00002 0.00000 -0.00072 -0.00072 1.77582 D55 -1.19592 -0.00001 0.00000 -0.00075 -0.00074 -1.19666 D56 0.02286 0.00002 0.00000 0.00112 0.00112 0.02397 D57 -2.94960 0.00003 0.00000 0.00109 0.00110 -2.94851 D58 0.00197 -0.00006 0.00000 -0.00716 -0.00716 -0.00519 D59 1.79268 -0.00002 0.00000 -0.00568 -0.00568 1.78700 D60 -1.85270 -0.00002 0.00000 -0.00368 -0.00368 -1.85638 D61 -1.79091 -0.00004 0.00000 -0.00558 -0.00558 -1.79649 D62 -0.00021 0.00000 0.00000 -0.00409 -0.00409 -0.00430 D63 2.63760 0.00000 0.00000 -0.00210 -0.00210 2.63550 D64 1.85460 -0.00005 0.00000 -0.00478 -0.00478 1.84983 D65 -2.63787 -0.00001 0.00000 -0.00329 -0.00329 -2.64116 D66 -0.00007 0.00000 0.00000 -0.00129 -0.00129 -0.00136 D67 -1.20308 -0.00002 0.00000 -0.00071 -0.00072 -1.20380 D68 1.93992 0.00000 0.00000 0.00158 0.00157 1.94149 D69 0.45951 -0.00003 0.00000 -0.00114 -0.00114 0.45837 D70 -2.68067 -0.00001 0.00000 0.00115 0.00115 -2.67952 D71 3.13073 -0.00002 0.00000 -0.00161 -0.00161 3.12912 D72 -0.00945 0.00001 0.00000 0.00068 0.00068 -0.00878 D73 1.20466 0.00001 0.00000 0.00262 0.00263 1.20729 D74 -1.93982 0.00001 0.00000 0.00281 0.00282 -1.93700 D75 -3.12914 0.00000 0.00000 0.00133 0.00132 -3.12781 D76 0.00957 0.00000 0.00000 0.00151 0.00151 0.01107 D77 -0.45756 0.00000 0.00000 0.00292 0.00292 -0.45464 D78 2.68115 0.00000 0.00000 0.00310 0.00311 2.68425 D79 -0.00027 0.00000 0.00000 -0.00058 -0.00058 -0.00086 D80 2.97285 0.00000 0.00000 -0.00055 -0.00055 2.97230 D81 -2.97334 0.00000 0.00000 -0.00065 -0.00065 -2.97399 D82 -0.00022 0.00000 0.00000 -0.00061 -0.00061 -0.00083 D83 0.01543 -0.00001 0.00000 0.00028 0.00028 0.01571 D84 -3.12504 0.00002 0.00000 0.00208 0.00208 -3.12296 D85 -0.01548 0.00000 0.00000 -0.00108 -0.00108 -0.01656 D86 3.12384 0.00000 0.00000 -0.00094 -0.00094 3.12290 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015650 0.001800 NO RMS Displacement 0.003988 0.001200 NO Predicted change in Energy=-1.607845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993269 0.746653 1.447986 2 6 0 -1.398130 1.345510 0.145374 3 6 0 -1.379313 -1.365531 0.130564 4 6 0 -0.979819 -0.775469 1.438750 5 1 0 0.012763 1.138633 1.760503 6 1 0 -1.726751 1.104963 2.223920 7 1 0 0.034298 -1.153508 1.742338 8 1 0 -1.703501 -1.156027 2.213209 9 6 0 0.273414 0.712926 -1.086339 10 1 0 -0.084726 1.360272 -1.890373 11 6 0 0.280199 -0.697164 -1.098778 12 1 0 -0.075237 -1.333621 -1.912589 13 1 0 -1.212594 -2.449703 0.021538 14 1 0 -1.246659 2.432888 0.048091 15 6 0 -2.318517 -0.709914 -0.665519 16 1 0 -2.922154 -1.266241 -1.397063 17 6 0 -2.327551 0.686901 -0.658035 18 1 0 -2.937623 1.243398 -1.383938 19 6 0 1.401952 1.145182 -0.217927 20 6 0 1.413849 -1.134370 -0.239763 21 8 0 1.856635 2.223178 0.129664 22 8 0 1.879705 -2.214107 0.087000 23 8 0 2.058896 0.003877 0.284899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489745 0.000000 3 C 2.519117 2.711147 0.000000 4 C 1.522209 2.519197 1.489671 0.000000 5 H 1.124018 2.154544 3.296272 2.180029 0.000000 6 H 1.126257 2.118067 3.256715 2.170351 1.800499 7 H 2.180172 3.293514 2.154313 1.124061 2.292314 8 H 2.170297 3.259890 2.118112 1.126201 2.901029 9 C 2.833448 2.170561 2.921017 3.187787 2.890272 10 H 3.513776 2.422708 3.631824 4.055322 3.658897 11 C 3.192544 2.921851 2.170708 2.834223 3.408395 12 H 4.057560 3.628085 2.424068 3.515860 4.428475 13 H 3.507071 3.801762 1.102320 2.205841 4.171529 14 H 2.206196 1.102179 3.801629 3.506948 2.488694 15 C 2.888732 2.393622 1.394879 2.494866 3.838955 16 H 3.983296 3.394555 2.173445 3.472083 4.936332 17 C 2.493833 1.393935 2.394477 2.889881 3.395653 18 H 3.470888 2.172386 3.395374 3.984519 4.313150 19 C 2.944687 2.830650 3.763052 3.479413 2.417452 20 C 3.490124 3.769000 2.827071 2.945482 3.336263 21 O 3.469878 3.371059 4.832203 4.330249 2.689933 22 O 4.344234 4.839265 3.367963 3.474735 4.186520 23 O 3.349657 3.710859 3.704103 3.342535 2.766178 6 7 8 9 10 6 H 0.000000 7 H 2.904120 0.000000 8 H 2.261136 1.800464 0.000000 9 C 3.887437 3.397377 4.276470 0.000000 10 H 4.437210 4.419259 5.078541 1.092608 0.000000 11 C 4.279700 2.888020 3.887786 1.410161 2.234465 12 H 5.077883 3.661001 4.439030 2.234413 2.694002 13 H 4.213133 2.489180 2.591912 3.665765 4.409467 14 H 2.593859 4.168161 4.216249 2.560434 2.501647 15 C 3.463066 3.395629 2.977304 2.986582 3.282645 16 H 4.490335 4.313834 3.811998 3.771645 3.897810 17 C 2.973449 3.837607 3.468410 2.636122 2.646195 18 H 3.808151 4.934682 4.496640 3.268138 2.899855 19 C 3.969007 3.316187 4.566161 1.488148 2.248011 20 C 4.576868 2.415006 3.966789 2.330190 3.345665 21 O 4.298484 4.162168 5.332425 2.503220 2.931559 22 O 5.346885 2.696394 4.298797 3.538986 4.532679 23 O 4.393554 2.750030 4.383992 2.360294 3.341665 11 12 13 14 15 11 C 0.000000 12 H 1.092566 0.000000 13 H 2.560260 2.506006 0.000000 14 H 3.666582 4.404893 4.882781 0.000000 15 C 2.634616 2.641307 2.173011 3.396369 0.000000 16 H 3.266173 2.894002 2.517063 4.310372 1.099561 17 C 2.985003 3.275566 3.397533 2.171499 1.396865 18 H 3.768484 3.887642 4.311622 2.514945 2.171370 19 C 2.329908 3.346406 4.451561 2.957041 4.181341 20 C 1.488025 2.248426 2.948997 4.459427 3.780475 21 O 3.538731 4.533623 5.591750 3.111441 5.164033 22 O 2.503120 2.931793 3.101952 5.600913 4.522605 23 O 2.360039 3.342510 4.097812 4.108877 4.535916 16 17 18 19 20 16 H 0.000000 17 C 2.171285 0.000000 18 H 2.509721 1.099460 0.000000 19 C 5.089521 3.783241 4.494568 0.000000 20 C 4.489728 4.182111 5.089030 2.279687 0.000000 21 O 6.110954 4.526370 5.122096 1.220504 3.406708 22 O 5.114562 5.164487 6.109391 3.406766 1.220504 23 O 5.408609 4.538343 5.411713 1.409605 1.409596 21 22 23 21 O 0.000000 22 O 4.437550 0.000000 23 O 2.233899 2.233994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970705 0.766266 1.435780 2 6 0 -1.376699 1.353017 0.128021 3 6 0 -1.364837 -1.358075 0.140486 4 6 0 -0.961161 -0.755901 1.441851 5 1 0 0.036963 1.158782 1.742298 6 1 0 -1.701680 1.134259 2.209544 7 1 0 0.052606 -1.133474 1.747183 8 1 0 -1.684226 -1.126778 2.221565 9 6 0 0.290699 0.703761 -1.100631 10 1 0 -0.067431 1.343898 -1.910421 11 6 0 0.293857 -0.706395 -1.098878 12 1 0 -0.064867 -1.350098 -1.905515 13 1 0 -1.201112 -2.443715 0.042051 14 1 0 -1.222651 2.438966 0.019482 15 6 0 -2.303991 -0.708092 -0.660262 16 1 0 -2.910543 -1.270200 -1.384943 17 6 0 -2.309441 0.688747 -0.666833 18 1 0 -2.919575 1.239475 -1.397071 19 6 0 1.422113 1.141833 -0.238900 20 6 0 1.428142 -1.137847 -0.237795 21 8 0 1.880258 2.222099 0.096893 22 8 0 1.891907 -2.215435 0.098889 23 8 0 2.077167 0.003961 0.274069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200733 0.8808046 0.6753633 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 470.5548227369 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001473 0.000022 -0.001343 Ang= 0.23 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) = -0.504183204654E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.000035939 -0.000054540 0.000077192 2 6 0.000223502 0.000183210 0.000312713 3 6 -0.000418131 0.000267149 -0.000394548 4 6 -0.000040636 0.000094490 0.000025955 5 1 -0.000003136 -0.000015787 -0.000018659 6 1 0.000034025 -0.000015301 -0.000035728 7 1 -0.000022622 0.000031905 0.000014083 8 1 0.000014177 0.000010989 -0.000015329 9 6 -0.000008695 -0.000122013 -0.000105556 10 1 -0.000037161 -0.000016003 0.000020973 11 6 -0.000110288 0.000133900 -0.000058018 12 1 0.000046664 -0.000002944 -0.000009885 13 1 -0.000064597 0.000062181 -0.000036244 14 1 0.000060008 0.000056215 0.000031221 15 6 0.000327989 -0.000294678 0.000298913 16 1 0.000057166 0.000020256 0.000048260 17 6 -0.000196631 -0.000341445 -0.000220503 18 1 -0.000040610 -0.000034144 -0.000037343 19 6 0.000029789 -0.000012023 -0.000055209 20 6 -0.000021756 0.000047715 0.000021779 21 8 0.000019939 0.000062549 0.000041538 22 8 0.000033282 -0.000057415 0.000021757 23 8 0.000081783 -0.000004268 0.000072640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418131 RMS 0.000132931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592421 RMS 0.000068819 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08936 -0.00125 0.00417 0.00736 0.00846 Eigenvalues --- 0.01283 0.01846 0.02037 0.02173 0.02244 Eigenvalues --- 0.02666 0.03120 0.03297 0.03619 0.03908 Eigenvalues --- 0.04051 0.04715 0.05031 0.05086 0.05337 Eigenvalues --- 0.06607 0.06908 0.07437 0.07545 0.08203 Eigenvalues --- 0.08644 0.08872 0.09550 0.09699 0.10405 Eigenvalues --- 0.11838 0.12894 0.13080 0.14824 0.15320 Eigenvalues --- 0.15758 0.20097 0.22387 0.24948 0.25060 Eigenvalues --- 0.28000 0.29631 0.31200 0.31214 0.31238 Eigenvalues --- 0.31327 0.31379 0.31713 0.33171 0.33400 Eigenvalues --- 0.33546 0.33863 0.33951 0.33999 0.34176 Eigenvalues --- 0.35553 0.38128 0.43432 0.46903 0.54220 Eigenvalues --- 0.57800 0.94918 1.00236 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.54822 0.54787 -0.16578 -0.15486 -0.14760 D78 D63 R7 D28 D70 1 0.14247 0.14132 -0.13558 0.12299 -0.12260 RFO step: Lambda0=8.265374505D-08 Lambda=-1.24583095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08583590 RMS(Int)= 0.00273017 Iteration 2 RMS(Cart)= 0.00355294 RMS(Int)= 0.00072581 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00072580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 -0.00005 0.00000 0.00187 0.00173 2.81694 R2 2.87656 -0.00011 0.00000 0.00301 0.00276 2.87931 R3 2.12409 -0.00001 0.00000 0.00173 0.00173 2.12582 R4 2.12832 -0.00005 0.00000 0.00130 0.00130 2.12962 R5 4.10177 0.00000 0.00000 0.04265 0.04248 4.14424 R6 2.08282 0.00006 0.00000 -0.00225 -0.00225 2.08056 R7 2.63416 0.00040 0.00000 -0.02175 -0.02141 2.61275 R8 2.81507 0.00009 0.00000 -0.00346 -0.00352 2.81155 R9 4.10204 0.00005 0.00000 -0.02416 -0.02424 4.07781 R10 2.08308 -0.00007 0.00000 0.00260 0.00260 2.08569 R11 2.63594 -0.00059 0.00000 0.02636 0.02665 2.66259 R12 2.12417 -0.00003 0.00000 0.00002 0.00002 2.12419 R13 2.12821 -0.00002 0.00000 0.00105 0.00105 2.12926 R14 2.06473 -0.00001 0.00000 -0.00144 -0.00144 2.06329 R15 2.66482 -0.00012 0.00000 0.00095 0.00049 2.66531 R16 2.81219 0.00008 0.00000 -0.00825 -0.00825 2.80394 R17 2.06465 -0.00001 0.00000 0.00112 0.00112 2.06577 R18 2.81196 0.00010 0.00000 -0.00039 -0.00041 2.81155 R19 2.07787 -0.00007 0.00000 0.00273 0.00273 2.08060 R20 2.63969 -0.00009 0.00000 0.00287 0.00354 2.64324 R21 2.07768 0.00003 0.00000 -0.00092 -0.00092 2.07676 R22 2.30642 0.00007 0.00000 -0.00103 -0.00103 2.30539 R23 2.66377 0.00004 0.00000 0.00074 0.00078 2.66454 R24 2.30642 0.00007 0.00000 -0.00095 -0.00095 2.30547 R25 2.66375 0.00004 0.00000 -0.00286 -0.00284 2.66091 A1 1.98129 -0.00008 0.00000 0.00767 0.00565 1.98694 A2 1.92428 0.00001 0.00000 -0.00119 -0.00054 1.92373 A3 1.87290 0.00003 0.00000 0.00757 0.00814 1.88104 A4 1.92036 0.00004 0.00000 -0.00584 -0.00553 1.91484 A5 1.90504 0.00000 0.00000 -0.00072 0.00009 1.90513 A6 1.85500 -0.00001 0.00000 -0.00820 -0.00851 1.84649 A7 1.74136 0.00007 0.00000 -0.00467 -0.00531 1.73606 A8 2.02241 -0.00001 0.00000 -0.00103 -0.00091 2.02150 A9 2.08890 -0.00006 0.00000 0.01691 0.01641 2.10530 A10 1.70278 -0.00002 0.00000 0.00613 0.00711 1.70989 A11 1.61952 -0.00007 0.00000 -0.02353 -0.02400 1.59553 A12 2.10238 0.00008 0.00000 -0.00701 -0.00682 2.09556 A13 1.74199 -0.00003 0.00000 0.00606 0.00556 1.74754 A14 2.02181 0.00001 0.00000 0.00398 0.00411 2.02592 A15 2.08930 0.00006 0.00000 -0.01553 -0.01594 2.07336 A16 1.70237 0.00000 0.00000 -0.01054 -0.00958 1.69279 A17 1.61763 0.00005 0.00000 0.01982 0.01921 1.63685 A18 2.10327 -0.00008 0.00000 0.00534 0.00561 2.10888 A19 1.98126 0.00006 0.00000 -0.00659 -0.00874 1.97253 A20 1.92051 -0.00006 0.00000 0.00758 0.00799 1.92850 A21 1.90503 0.00000 0.00000 -0.00509 -0.00431 1.90072 A22 1.92400 0.00001 0.00000 0.00755 0.00827 1.93228 A23 1.87310 -0.00003 0.00000 -0.00674 -0.00622 1.86688 A24 1.85497 0.00001 0.00000 0.00337 0.00308 1.85805 A25 1.56329 0.00003 0.00000 0.01237 0.01365 1.57694 A26 1.87563 -0.00001 0.00000 -0.01313 -0.01628 1.85935 A27 1.73981 -0.00004 0.00000 -0.03733 -0.03592 1.70389 A28 2.19880 -0.00003 0.00000 0.00130 0.00133 2.20014 A29 2.10123 0.00000 0.00000 0.01251 0.01217 2.11340 A30 1.86706 0.00004 0.00000 0.00393 0.00374 1.87080 A31 1.87466 0.00000 0.00000 0.01313 0.01000 1.88467 A32 1.56456 -0.00002 0.00000 -0.02497 -0.02355 1.54101 A33 1.73659 0.00003 0.00000 0.03966 0.04072 1.77731 A34 2.19878 0.00002 0.00000 -0.00231 -0.00224 2.19654 A35 1.86751 -0.00002 0.00000 -0.00275 -0.00272 1.86479 A36 2.10213 0.00000 0.00000 -0.00649 -0.00668 2.09545 A37 2.10777 -0.00006 0.00000 0.00086 0.00123 2.10900 A38 2.06156 0.00007 0.00000 -0.00027 -0.00100 2.06055 A39 2.10128 -0.00001 0.00000 -0.00041 -0.00014 2.10114 A40 2.06149 -0.00006 0.00000 0.00007 -0.00066 2.06083 A41 2.10756 0.00009 0.00000 -0.00818 -0.00781 2.09975 A42 2.10156 -0.00003 0.00000 0.00668 0.00692 2.10848 A43 2.35358 0.00000 0.00000 0.00226 0.00234 2.35592 A44 1.90330 0.00001 0.00000 -0.00259 -0.00274 1.90056 A45 2.02630 -0.00001 0.00000 0.00033 0.00040 2.02671 A46 2.35361 -0.00001 0.00000 -0.00097 -0.00089 2.35272 A47 1.90312 0.00004 0.00000 -0.00079 -0.00095 1.90217 A48 2.02645 -0.00003 0.00000 0.00175 0.00184 2.02829 A49 1.88364 -0.00006 0.00000 0.00206 0.00195 1.88559 D1 -1.14965 0.00000 0.00000 -0.05955 -0.05828 -1.20793 D2 -2.95455 -0.00002 0.00000 -0.06378 -0.06332 -3.01787 D3 0.57685 -0.00006 0.00000 -0.08570 -0.08577 0.49108 D4 1.01399 0.00000 0.00000 -0.06250 -0.06182 0.95217 D5 -0.79091 -0.00001 0.00000 -0.06673 -0.06686 -0.85777 D6 2.74049 -0.00006 0.00000 -0.08865 -0.08931 2.65118 D7 3.02711 0.00002 0.00000 -0.06864 -0.06767 2.95943 D8 1.22221 0.00000 0.00000 -0.07286 -0.07272 1.14950 D9 -1.52958 -0.00004 0.00000 -0.09479 -0.09516 -1.62474 D10 -0.00395 -0.00001 0.00000 0.11840 0.11834 0.11439 D11 2.16155 0.00001 0.00000 0.12934 0.12894 2.29049 D12 -2.09239 -0.00002 0.00000 0.13476 0.13469 -1.95770 D13 -2.16971 0.00000 0.00000 0.11884 0.11919 -2.05052 D14 -0.00421 0.00002 0.00000 0.12978 0.12979 0.12558 D15 2.02503 -0.00001 0.00000 0.13520 0.13554 2.16057 D16 2.08426 -0.00002 0.00000 0.13246 0.13247 2.21674 D17 -2.03342 0.00000 0.00000 0.14339 0.14307 -1.89035 D18 -0.00418 -0.00002 0.00000 0.14882 0.14882 0.14465 D19 -2.97594 -0.00002 0.00000 -0.10251 -0.10273 -3.07867 D20 1.07586 0.00000 0.00000 -0.10568 -0.10557 0.97028 D21 -0.86769 -0.00002 0.00000 -0.09084 -0.09121 -0.95890 D22 -0.91631 -0.00002 0.00000 -0.10309 -0.10309 -1.01940 D23 3.13549 0.00000 0.00000 -0.10625 -0.10594 3.02955 D24 1.19194 -0.00002 0.00000 -0.09142 -0.09158 1.10036 D25 1.19949 0.00005 0.00000 -0.11373 -0.11348 1.08601 D26 -1.03189 0.00007 0.00000 -0.11690 -0.11633 -1.14823 D27 -2.97544 0.00005 0.00000 -0.10206 -0.10197 -3.07741 D28 -0.59999 0.00000 0.00000 0.01473 0.01471 -0.58528 D29 2.71065 0.00000 0.00000 0.02353 0.02400 2.73465 D30 1.19613 0.00002 0.00000 -0.00168 -0.00325 1.19287 D31 -1.77643 0.00003 0.00000 0.00712 0.00604 -1.77038 D32 2.94946 -0.00003 0.00000 -0.00990 -0.01032 2.93914 D33 -0.02309 -0.00002 0.00000 -0.00109 -0.00103 -0.02411 D34 1.15413 0.00000 0.00000 -0.05974 -0.06095 1.09318 D35 -1.00947 0.00001 0.00000 -0.07069 -0.07139 -1.08087 D36 -3.02252 0.00001 0.00000 -0.07487 -0.07586 -3.09838 D37 2.95871 -0.00001 0.00000 -0.06741 -0.06775 2.89096 D38 0.79511 0.00000 0.00000 -0.07837 -0.07819 0.71692 D39 -1.21794 0.00000 0.00000 -0.08255 -0.08266 -1.30060 D40 -0.57062 -0.00005 0.00000 -0.08272 -0.08257 -0.65320 D41 -2.73423 -0.00004 0.00000 -0.09367 -0.09301 -2.82724 D42 1.53591 -0.00004 0.00000 -0.09785 -0.09748 1.43843 D43 -1.06748 -0.00001 0.00000 -0.10440 -0.10442 -1.17190 D44 2.98408 -0.00002 0.00000 -0.09522 -0.09509 2.88899 D45 0.87496 -0.00002 0.00000 -0.08751 -0.08705 0.78791 D46 -3.12652 -0.00001 0.00000 -0.10722 -0.10747 3.04919 D47 0.92503 -0.00002 0.00000 -0.09803 -0.09814 0.82689 D48 -1.18409 -0.00002 0.00000 -0.09032 -0.09010 -1.27418 D49 1.04035 0.00006 0.00000 -0.11485 -0.11534 0.92501 D50 -1.19128 0.00005 0.00000 -0.10567 -0.10601 -1.29729 D51 2.98279 0.00005 0.00000 -0.09796 -0.09796 2.88482 D52 -2.71158 0.00000 0.00000 0.01234 0.01189 -2.69969 D53 0.59912 0.00000 0.00000 0.01125 0.01135 0.61048 D54 1.77582 0.00001 0.00000 -0.00376 -0.00284 1.77298 D55 -1.19666 0.00000 0.00000 -0.00485 -0.00338 -1.20004 D56 0.02397 -0.00001 0.00000 -0.00430 -0.00431 0.01966 D57 -2.94851 -0.00002 0.00000 -0.00538 -0.00485 -2.95336 D58 -0.00519 0.00007 0.00000 0.12477 0.12448 0.11929 D59 1.78700 0.00005 0.00000 0.10120 0.10029 1.88729 D60 -1.85638 0.00004 0.00000 0.07594 0.07543 -1.78095 D61 -1.79649 0.00005 0.00000 0.11841 0.11902 -1.67748 D62 -0.00430 0.00003 0.00000 0.09484 0.09482 0.09052 D63 2.63550 0.00002 0.00000 0.06959 0.06996 2.70546 D64 1.84983 0.00004 0.00000 0.07900 0.07925 1.92907 D65 -2.64116 0.00002 0.00000 0.05543 0.05506 -2.58611 D66 -0.00136 0.00001 0.00000 0.03018 0.03019 0.02883 D67 -1.20380 0.00000 0.00000 -0.05953 -0.06127 -1.26507 D68 1.94149 -0.00002 0.00000 -0.06002 -0.06216 1.87934 D69 0.45837 0.00001 0.00000 -0.06467 -0.06457 0.39381 D70 -2.67952 -0.00001 0.00000 -0.06517 -0.06545 -2.74498 D71 3.12912 0.00001 0.00000 -0.03162 -0.03078 3.09833 D72 -0.00878 -0.00001 0.00000 -0.03211 -0.03167 -0.04045 D73 1.20729 0.00000 0.00000 -0.04447 -0.04271 1.16458 D74 -1.93700 -0.00001 0.00000 -0.04801 -0.04586 -1.98287 D75 -3.12781 0.00000 0.00000 -0.01534 -0.01608 3.13929 D76 0.01107 0.00000 0.00000 -0.01889 -0.01924 -0.00816 D77 -0.45464 0.00000 0.00000 -0.03755 -0.03778 -0.49241 D78 2.68425 -0.00001 0.00000 -0.04110 -0.04093 2.64332 D79 -0.00086 0.00000 0.00000 0.02281 0.02280 0.02195 D80 2.97230 0.00001 0.00000 0.01254 0.01197 2.98427 D81 -2.97399 0.00000 0.00000 0.02160 0.02213 -2.95186 D82 -0.00083 0.00001 0.00000 0.01133 0.01130 0.01047 D83 0.01571 0.00000 0.00000 0.02021 0.01950 0.03521 D84 -3.12296 -0.00001 0.00000 0.01982 0.01880 -3.10417 D85 -0.01656 0.00000 0.00000 -0.00134 -0.00064 -0.01720 D86 3.12290 0.00000 0.00000 -0.00414 -0.00314 3.11976 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.359108 0.001800 NO RMS Displacement 0.085784 0.001200 NO Predicted change in Energy=-3.532563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942212 0.684999 1.454036 2 6 0 -1.379529 1.331727 0.184168 3 6 0 -1.397302 -1.379348 0.097829 4 6 0 -1.035087 -0.835710 1.434553 5 1 0 0.108084 0.997770 1.708068 6 1 0 -1.590654 1.084479 2.284665 7 1 0 -0.076933 -1.293283 1.803483 8 1 0 -1.841135 -1.161407 2.151343 9 6 0 0.256032 0.691123 -1.128838 10 1 0 -0.163194 1.277986 -1.948578 11 6 0 0.302435 -0.716579 -1.054596 12 1 0 -0.003022 -1.409715 -1.842790 13 1 0 -1.241389 -2.462761 -0.043790 14 1 0 -1.212745 2.417928 0.116943 15 6 0 -2.326293 -0.674100 -0.692634 16 1 0 -2.928153 -1.193291 -1.454489 17 6 0 -2.317055 0.723192 -0.629671 18 1 0 -2.915471 1.322142 -1.330317 19 6 0 1.379927 1.210640 -0.311174 20 6 0 1.435235 -1.063738 -0.154699 21 8 0 1.823674 2.319009 -0.060368 22 8 0 1.918745 -2.105860 0.255921 23 8 0 2.051910 0.123525 0.284447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490660 0.000000 3 C 2.511560 2.712507 0.000000 4 C 1.523667 2.525843 1.487808 0.000000 5 H 1.124935 2.155642 3.241874 2.177912 0.000000 6 H 1.126946 2.125510 3.300012 2.172204 1.796021 7 H 2.187332 3.348076 2.158712 1.124073 2.300491 8 H 2.168760 3.209140 2.112204 1.126757 2.942447 9 C 2.847290 2.193038 2.919773 3.251028 2.857264 10 H 3.540661 2.455803 3.573826 4.083318 3.677387 11 C 3.131582 2.925594 2.157882 2.828255 3.257159 12 H 4.017333 3.676797 2.389758 3.483622 4.291495 13 H 3.498769 3.803838 1.103698 2.208020 4.106746 14 H 2.205458 1.100986 3.801806 3.514800 2.508608 15 C 2.893272 2.385054 1.408982 2.493643 3.805879 16 H 3.991422 3.385136 2.188107 3.472481 4.901148 17 C 2.496695 1.382608 2.407463 2.886978 3.379603 18 H 3.471646 2.157052 3.412109 3.979532 4.298708 19 C 2.963881 2.806176 3.819466 3.614887 2.395880 20 C 3.361304 3.711601 2.861232 2.946220 3.079131 21 O 3.551553 3.360809 4.906889 4.512156 2.795763 22 O 4.172463 4.764532 3.398379 3.424555 3.875532 23 O 3.263121 3.639311 3.767031 3.431098 2.563097 6 7 8 9 10 6 H 0.000000 7 H 2.859482 0.000000 8 H 2.263740 1.802999 0.000000 9 C 3.900895 3.556296 4.311562 0.000000 10 H 4.471626 4.549377 5.057221 1.091848 0.000000 11 C 4.240079 2.940260 3.882115 1.410422 2.234794 12 H 5.077152 3.648881 4.403796 2.233911 2.694547 13 H 4.257534 2.477106 2.621417 3.656034 4.334041 14 H 2.572920 4.231733 4.164769 2.586722 2.582132 15 C 3.535262 3.416667 2.925928 2.953389 3.172859 16 H 4.578036 4.330570 3.766251 3.714310 3.741168 17 C 3.025152 3.873572 3.392972 2.621254 2.585814 18 H 3.857424 4.971765 4.409555 3.239940 2.821211 19 C 3.946980 3.586620 4.697429 1.483783 2.250966 20 C 4.440871 2.484718 4.007739 2.327876 3.355093 21 O 4.322138 4.487193 5.516864 2.499828 2.932014 22 O 5.158483 2.652916 4.315242 3.536282 4.543644 23 O 4.265277 2.974356 4.504682 2.354723 3.350502 11 12 13 14 15 11 C 0.000000 12 H 1.093156 0.000000 13 H 2.540526 2.424636 0.000000 14 H 3.673338 4.467084 4.883419 0.000000 15 C 2.653872 2.694732 2.190280 3.384677 0.000000 16 H 3.289965 2.958718 2.539055 4.295687 1.101008 17 C 3.019145 3.372789 3.413300 2.156169 1.398740 18 H 3.819336 4.025921 4.333959 2.488893 2.176867 19 C 2.329772 3.335364 4.520693 2.891847 4.175383 20 C 1.487807 2.244534 3.022231 4.382646 3.819724 21 O 3.538001 4.518543 5.679807 3.043199 5.155646 22 O 2.502002 2.929572 3.194315 5.503653 4.579306 23 O 2.357853 3.331472 4.200289 3.993785 4.556266 16 17 18 19 20 16 H 0.000000 17 C 2.174091 0.000000 18 H 2.518528 1.098975 0.000000 19 C 5.064149 3.742556 4.416054 0.000000 20 C 4.554711 4.183109 5.099328 2.280425 0.000000 21 O 6.071218 4.473966 5.006597 1.219958 3.406282 22 O 5.220221 5.170088 6.134900 3.407506 1.220004 23 O 5.436813 4.503673 5.359014 1.410016 1.408094 21 22 23 21 O 0.000000 22 O 4.437178 0.000000 23 O 2.234086 2.233541 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881735 0.599971 1.501993 2 6 0 -1.269319 1.380086 0.292338 3 6 0 -1.473103 -1.306370 -0.022500 4 6 0 -1.078848 -0.903670 1.354442 5 1 0 0.186720 0.817219 1.778918 6 1 0 -1.503958 0.971579 2.364983 7 1 0 -0.155649 -1.455547 1.681055 8 1 0 -1.907768 -1.232485 2.043175 9 6 0 0.322722 0.741608 -1.074106 10 1 0 -0.052433 1.422987 -1.840340 11 6 0 0.272011 -0.667185 -1.119074 12 1 0 -0.077729 -1.268684 -1.962205 13 1 0 -1.391552 -2.382116 -0.255454 14 1 0 -1.028047 2.454035 0.316630 15 6 0 -2.348776 -0.474723 -0.748306 16 1 0 -2.982349 -0.885152 -1.549774 17 6 0 -2.243730 0.908317 -0.567640 18 1 0 -2.797218 1.603983 -1.213741 19 6 0 1.476928 1.111750 -0.218293 20 6 0 1.375257 -1.166120 -0.254503 21 8 0 1.994967 2.161852 0.124079 22 8 0 1.784619 -2.269950 0.065484 23 8 0 2.070607 -0.065378 0.281767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199634 0.8799246 0.6746352 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 470.4871763048 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999043 -0.035479 0.001045 0.025555 Ang= -5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494478830161E-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 0.001104498 -0.000040408 0.001403823 2 6 0.006837482 0.004608128 0.008202665 3 6 -0.010263489 0.006879047 -0.008944895 4 6 -0.001147599 0.001973794 -0.000098017 5 1 -0.000277151 0.000230977 -0.000210385 6 1 -0.000323317 -0.000337894 -0.001062314 7 1 -0.000071816 0.000860682 -0.000909990 8 1 0.000446665 -0.000262515 0.000415958 9 6 -0.000468718 -0.002017229 -0.000722271 10 1 0.000454279 0.000248619 0.000018837 11 6 -0.001624760 0.001491182 -0.002717597 12 1 -0.000240901 0.000093195 -0.000229111 13 1 -0.001302588 0.001629563 -0.000183019 14 1 0.001179319 0.001343617 0.000415316 15 6 0.008250793 -0.008383701 0.006569600 16 1 0.001137924 0.000350010 0.001445211 17 6 -0.005451181 -0.008306020 -0.005337591 18 1 -0.001153386 -0.000736446 -0.000909628 19 6 0.000029511 -0.000192471 0.000637963 20 6 -0.000341026 0.000192031 0.000264767 21 8 0.000416499 0.001129401 0.000506230 22 8 0.000584455 -0.000944584 0.000535525 23 8 0.002224508 0.000191022 0.000908924 ------------------------------------------------------------------- Cartesian Forces: Max 0.010263489 RMS 0.003252029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014553112 RMS 0.001685047 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 14 15 21 22 25 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 --- -0.08976 -0.00066 0.00320 0.00355 0.00816 Eigenvalues --- 0.01290 0.01866 0.02035 0.02147 0.02249 Eigenvalues --- 0.02634 0.03069 0.03306 0.03600 0.03966 Eigenvalues --- 0.04039 0.04746 0.05042 0.05073 0.05347 Eigenvalues --- 0.06602 0.06919 0.07400 0.07572 0.08177 Eigenvalues --- 0.08592 0.08774 0.09604 0.09786 0.10384 Eigenvalues --- 0.11871 0.12955 0.13149 0.14817 0.15314 Eigenvalues --- 0.15745 0.20156 0.22391 0.24947 0.25061 Eigenvalues --- 0.28008 0.29624 0.31202 0.31215 0.31239 Eigenvalues --- 0.31329 0.31390 0.31710 0.33173 0.33408 Eigenvalues --- 0.33547 0.33864 0.33959 0.34003 0.34916 Eigenvalues --- 0.35550 0.38881 0.43438 0.46923 0.54268 Eigenvalues --- 0.58068 0.94918 1.00359 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 D78 1 0.57919 0.51546 -0.17913 -0.15469 0.15267 R11 R7 D63 D59 D28 1 -0.15201 -0.13041 0.12900 -0.11555 0.11483 RFO step: Lambda0=3.913152359D-05 Lambda=-2.02236937D-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)= 0.05236025 RMS(Int)= 0.00143686 Iteration 2 RMS(Cart)= 0.00164771 RMS(Int)= 0.00064530 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00064530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81694 -0.00236 0.00000 0.00144 0.00182 2.81876 R2 2.87931 -0.00154 0.00000 -0.00256 -0.00181 2.87750 R3 2.12582 -0.00024 0.00000 0.00010 0.00010 2.12592 R4 2.12962 -0.00072 0.00000 -0.00349 -0.00349 2.12612 R5 4.14424 0.00016 0.00000 -0.19373 -0.19413 3.95012 R6 2.08056 0.00148 0.00000 0.00907 0.00907 2.08963 R7 2.61275 0.01063 0.00000 0.05805 0.05829 2.67104 R8 2.81155 0.00152 0.00000 -0.00145 -0.00123 2.81032 R9 4.07781 0.00118 0.00000 0.13224 0.13215 4.20996 R10 2.08569 -0.00176 0.00000 -0.00942 -0.00942 2.07626 R11 2.66259 -0.01455 0.00000 -0.05918 -0.05942 2.60317 R12 2.12419 -0.00071 0.00000 -0.00344 -0.00344 2.12076 R13 2.12926 0.00002 0.00000 0.00374 0.00374 2.13300 R14 2.06329 -0.00005 0.00000 0.00439 0.00439 2.06769 R15 2.66531 -0.00155 0.00000 0.00090 0.00050 2.66581 R16 2.80394 0.00198 0.00000 0.02023 0.02050 2.82445 R17 2.06577 0.00017 0.00000 -0.00209 -0.00209 2.06367 R18 2.81155 0.00210 0.00000 -0.00823 -0.00831 2.80324 R19 2.08060 -0.00179 0.00000 -0.00741 -0.00741 2.07319 R20 2.64324 -0.00143 0.00000 -0.00608 -0.00606 2.63717 R21 2.07676 0.00081 0.00000 0.00258 0.00258 2.07934 R22 2.30539 0.00128 0.00000 0.00006 0.00006 2.30544 R23 2.66454 0.00085 0.00000 -0.00715 -0.00731 2.65723 R24 2.30547 0.00122 0.00000 0.00035 0.00035 2.30582 R25 2.66091 0.00128 0.00000 0.00724 0.00685 2.66777 A1 1.98694 -0.00194 0.00000 -0.01155 -0.01101 1.97593 A2 1.92373 -0.00014 0.00000 -0.00720 -0.00744 1.91629 A3 1.88104 0.00082 0.00000 0.00030 0.00025 1.88129 A4 1.91484 0.00132 0.00000 0.00738 0.00700 1.92183 A5 1.90513 0.00013 0.00000 0.00645 0.00639 1.91152 A6 1.84649 -0.00006 0.00000 0.00593 0.00596 1.85246 A7 1.73606 0.00125 0.00000 0.02731 0.02741 1.76346 A8 2.02150 -0.00035 0.00000 -0.02456 -0.02647 1.99503 A9 2.10530 -0.00172 0.00000 -0.01916 -0.02079 2.08452 A10 1.70989 -0.00017 0.00000 0.04920 0.04954 1.75944 A11 1.59553 -0.00139 0.00000 0.03176 0.03227 1.62780 A12 2.09556 0.00222 0.00000 0.00407 0.00085 2.09641 A13 1.74754 -0.00124 0.00000 -0.03913 -0.03902 1.70853 A14 2.02592 0.00029 0.00000 0.01355 0.01258 2.03849 A15 2.07336 0.00139 0.00000 0.01038 0.00929 2.08265 A16 1.69279 0.00004 0.00000 -0.02705 -0.02702 1.66577 A17 1.63685 0.00153 0.00000 -0.00180 -0.00137 1.63548 A18 2.10888 -0.00186 0.00000 0.00351 0.00295 2.11183 A19 1.97253 0.00184 0.00000 0.00542 0.00570 1.97823 A20 1.92850 -0.00127 0.00000 0.00281 0.00257 1.93106 A21 1.90072 -0.00002 0.00000 -0.00201 -0.00193 1.89879 A22 1.93228 -0.00018 0.00000 -0.01430 -0.01430 1.91798 A23 1.86688 -0.00080 0.00000 -0.00053 -0.00070 1.86618 A24 1.85805 0.00037 0.00000 0.00897 0.00900 1.86705 A25 1.57694 0.00082 0.00000 0.08795 0.08895 1.66589 A26 1.85935 -0.00023 0.00000 0.00779 0.00654 1.86589 A27 1.70389 -0.00087 0.00000 -0.00099 -0.00012 1.70376 A28 2.20014 -0.00071 0.00000 -0.01791 -0.02068 2.17946 A29 2.11340 -0.00010 0.00000 -0.02286 -0.02539 2.08802 A30 1.87080 0.00086 0.00000 -0.00817 -0.00891 1.86189 A31 1.88467 -0.00016 0.00000 -0.01168 -0.01255 1.87211 A32 1.54101 -0.00051 0.00000 -0.07545 -0.07449 1.46653 A33 1.77731 0.00078 0.00000 0.00865 0.00916 1.78647 A34 2.19654 0.00055 0.00000 0.01809 0.01575 2.21229 A35 1.86479 -0.00066 0.00000 0.00377 0.00339 1.86817 A36 2.09545 0.00013 0.00000 0.02401 0.02253 2.11797 A37 2.10900 -0.00144 0.00000 0.00255 0.00225 2.11124 A38 2.06055 0.00177 0.00000 -0.00443 -0.00445 2.05610 A39 2.10114 -0.00028 0.00000 0.00746 0.00720 2.10834 A40 2.06083 -0.00126 0.00000 0.00155 0.00225 2.06308 A41 2.09975 0.00209 0.00000 0.00996 0.00959 2.10935 A42 2.10848 -0.00082 0.00000 -0.01265 -0.01298 2.09550 A43 2.35592 0.00013 0.00000 -0.00652 -0.00665 2.34926 A44 1.90056 0.00001 0.00000 0.00256 0.00276 1.90332 A45 2.02671 -0.00014 0.00000 0.00394 0.00381 2.03051 A46 2.35272 -0.00018 0.00000 0.00401 0.00415 2.35686 A47 1.90217 0.00078 0.00000 0.00412 0.00385 1.90603 A48 2.02829 -0.00060 0.00000 -0.00813 -0.00799 2.02029 A49 1.88559 -0.00098 0.00000 -0.00319 -0.00374 1.88185 D1 -1.20793 0.00006 0.00000 -0.06700 -0.06690 -1.27484 D2 -3.01787 -0.00032 0.00000 -0.13109 -0.13011 3.13521 D3 0.49108 -0.00124 0.00000 -0.01708 -0.01746 0.47362 D4 0.95217 0.00026 0.00000 -0.07139 -0.07143 0.88074 D5 -0.85777 -0.00012 0.00000 -0.13548 -0.13463 -0.99240 D6 2.65118 -0.00104 0.00000 -0.02147 -0.02198 2.62920 D7 2.95943 0.00056 0.00000 -0.06796 -0.06812 2.89131 D8 1.14950 0.00019 0.00000 -0.13205 -0.13132 1.01817 D9 -1.62474 -0.00074 0.00000 -0.01804 -0.01867 -1.64341 D10 0.11439 -0.00070 0.00000 0.03336 0.03316 0.14755 D11 2.29049 -0.00054 0.00000 0.02073 0.02055 2.31104 D12 -1.95770 -0.00082 0.00000 0.03200 0.03178 -1.92592 D13 -2.05052 -0.00012 0.00000 0.04555 0.04554 -2.00498 D14 0.12558 0.00005 0.00000 0.03292 0.03293 0.15851 D15 2.16057 -0.00024 0.00000 0.04419 0.04416 2.20473 D16 2.21674 -0.00085 0.00000 0.03071 0.03073 2.24747 D17 -1.89035 -0.00069 0.00000 0.01808 0.01811 -1.87223 D18 0.14465 -0.00097 0.00000 0.02935 0.02935 0.17399 D19 -3.07867 0.00006 0.00000 -0.01817 -0.01809 -3.09676 D20 0.97028 0.00056 0.00000 -0.03443 -0.03531 0.93497 D21 -0.95890 0.00001 0.00000 -0.02728 -0.02735 -0.98624 D22 -1.01940 -0.00004 0.00000 -0.02410 -0.02382 -1.04322 D23 3.02955 0.00045 0.00000 -0.04035 -0.04104 2.98850 D24 1.10036 -0.00009 0.00000 -0.03320 -0.03308 1.06729 D25 1.08601 0.00195 0.00000 -0.00883 -0.00862 1.07739 D26 -1.14823 0.00244 0.00000 -0.02509 -0.02584 -1.17407 D27 -3.07741 0.00190 0.00000 -0.01794 -0.01788 -3.09529 D28 -0.58528 -0.00001 0.00000 -0.03118 -0.03082 -0.61610 D29 2.73465 0.00003 0.00000 -0.02268 -0.02247 2.71218 D30 1.19287 0.00034 0.00000 0.01733 0.01700 1.20987 D31 -1.77038 0.00039 0.00000 0.02583 0.02535 -1.74503 D32 2.93914 -0.00040 0.00000 0.09386 0.09445 3.03360 D33 -0.02411 -0.00035 0.00000 0.10236 0.10280 0.07869 D34 1.09318 0.00024 0.00000 -0.06485 -0.06494 1.02824 D35 -1.08087 0.00067 0.00000 -0.06153 -0.06150 -1.14236 D36 -3.09838 0.00077 0.00000 -0.06446 -0.06439 3.12041 D37 2.89096 -0.00031 0.00000 -0.11327 -0.11371 2.77724 D38 0.71692 0.00012 0.00000 -0.10996 -0.11028 0.60664 D39 -1.30060 0.00023 0.00000 -0.11289 -0.11317 -1.41377 D40 -0.65320 -0.00121 0.00000 -0.04254 -0.04268 -0.69587 D41 -2.82724 -0.00078 0.00000 -0.03923 -0.03924 -2.86648 D42 1.43843 -0.00068 0.00000 -0.04216 -0.04213 1.39630 D43 -1.17190 0.00029 0.00000 -0.03735 -0.03628 -1.20818 D44 2.88899 -0.00006 0.00000 -0.02521 -0.02518 2.86380 D45 0.78791 -0.00015 0.00000 -0.03358 -0.03312 0.75480 D46 3.04919 0.00027 0.00000 -0.03504 -0.03474 3.01446 D47 0.82689 -0.00008 0.00000 -0.02290 -0.02364 0.80325 D48 -1.27418 -0.00017 0.00000 -0.03127 -0.03157 -1.30575 D49 0.92501 0.00188 0.00000 -0.03414 -0.03361 0.89141 D50 -1.29729 0.00152 0.00000 -0.02199 -0.02251 -1.31980 D51 2.88482 0.00143 0.00000 -0.03037 -0.03044 2.85438 D52 -2.69969 0.00008 0.00000 0.03229 0.03225 -2.66744 D53 0.61048 -0.00021 0.00000 -0.00576 -0.00604 0.60444 D54 1.77298 0.00035 0.00000 0.07658 0.07653 1.84951 D55 -1.20004 0.00006 0.00000 0.03854 0.03824 -1.16180 D56 0.01966 -0.00031 0.00000 0.10895 0.10871 0.12837 D57 -2.95336 -0.00060 0.00000 0.07090 0.07041 -2.88295 D58 0.11929 0.00122 0.00000 0.05799 0.05759 0.17688 D59 1.88729 0.00068 0.00000 -0.04253 -0.04339 1.84390 D60 -1.78095 0.00070 0.00000 0.05151 0.05113 -1.72983 D61 -1.67748 0.00066 0.00000 -0.05636 -0.05572 -1.73320 D62 0.09052 0.00012 0.00000 -0.15688 -0.15670 -0.06618 D63 2.70546 0.00014 0.00000 -0.06284 -0.06218 2.64328 D64 1.92907 0.00049 0.00000 0.05683 0.05657 1.98564 D65 -2.58611 -0.00005 0.00000 -0.04370 -0.04442 -2.63053 D66 0.02883 -0.00003 0.00000 0.05034 0.05010 0.07893 D67 -1.26507 -0.00022 0.00000 -0.03415 -0.03472 -1.29978 D68 1.87934 -0.00019 0.00000 -0.02198 -0.02277 1.85656 D69 0.39381 0.00020 0.00000 0.06497 0.06461 0.45841 D70 -2.74498 0.00022 0.00000 0.07714 0.07655 -2.66842 D71 3.09833 0.00015 0.00000 -0.04009 -0.03944 3.05889 D72 -0.04045 0.00017 0.00000 -0.02792 -0.02750 -0.06794 D73 1.16458 0.00002 0.00000 -0.05068 -0.05016 1.11442 D74 -1.98287 -0.00006 0.00000 -0.04939 -0.04880 -2.03166 D75 3.13929 -0.00006 0.00000 -0.05860 -0.05896 3.08032 D76 -0.00816 -0.00014 0.00000 -0.05731 -0.05760 -0.06576 D77 -0.49241 0.00013 0.00000 0.02725 0.02734 -0.46508 D78 2.64332 0.00005 0.00000 0.02855 0.02870 2.67202 D79 0.02195 -0.00002 0.00000 0.04163 0.04168 0.06363 D80 2.98427 0.00024 0.00000 0.03550 0.03580 3.02007 D81 -2.95186 -0.00019 0.00000 0.00425 0.00395 -2.94791 D82 0.01047 0.00007 0.00000 -0.00188 -0.00194 0.00853 D83 0.03521 -0.00031 0.00000 -0.00818 -0.00843 0.02678 D84 -3.10417 -0.00029 0.00000 0.00143 0.00108 -3.10309 D85 -0.01720 0.00026 0.00000 0.03967 0.03994 0.02273 D86 3.11976 0.00020 0.00000 0.04073 0.04104 -3.12239 Item Value Threshold Converged? Maximum Force 0.014553 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.193883 0.001800 NO RMS Displacement 0.052413 0.001200 NO Predicted change in Energy=-1.244458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884904 0.645127 1.436123 2 6 0 -1.307309 1.301990 0.165279 3 6 0 -1.458029 -1.400198 0.089607 4 6 0 -1.078576 -0.865168 1.424297 5 1 0 0.189646 0.895645 1.655629 6 1 0 -1.488056 1.094987 2.272590 7 1 0 -0.156178 -1.385237 1.796007 8 1 0 -1.915010 -1.130072 2.134400 9 6 0 0.235579 0.718791 -1.118769 10 1 0 -0.133094 1.277178 -1.984505 11 6 0 0.322771 -0.687176 -1.043313 12 1 0 -0.011475 -1.403986 -1.796330 13 1 0 -1.272691 -2.468722 -0.086671 14 1 0 -1.180297 2.400421 0.156568 15 6 0 -2.348095 -0.696245 -0.691319 16 1 0 -2.980384 -1.207861 -1.427563 17 6 0 -2.307016 0.697342 -0.630235 18 1 0 -2.919168 1.297614 -1.319939 19 6 0 1.375139 1.262777 -0.319136 20 6 0 1.436638 -1.004474 -0.116420 21 8 0 1.816093 2.380239 -0.106512 22 8 0 1.908769 -2.029755 0.346993 23 8 0 2.061513 0.195509 0.286730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491623 0.000000 3 C 2.514943 2.707447 0.000000 4 C 1.522708 2.516748 1.487159 0.000000 5 H 1.124988 2.151077 3.230814 2.182284 0.000000 6 H 1.125097 2.125154 3.315459 2.174737 1.798627 7 H 2.186992 3.347471 2.146356 1.122256 2.311217 8 H 2.167958 3.187737 2.112577 1.128734 2.960122 9 C 2.790767 2.090311 2.969612 3.271561 2.780408 10 H 3.558848 2.449687 3.636721 4.135639 3.674276 11 C 3.062861 2.841591 2.227815 2.843335 3.131666 12 H 3.925621 3.584606 2.376824 3.435327 4.152683 13 H 3.487885 3.779279 1.098712 2.211808 4.061158 14 H 2.192162 1.105784 3.811342 3.504505 2.527504 15 C 2.909677 2.410382 1.377538 2.473064 3.805576 16 H 4.003161 3.411111 2.157860 3.444912 4.896927 17 C 2.508977 1.413455 2.374579 2.858602 3.390843 18 H 3.487097 2.191799 3.376379 3.949207 4.322072 19 C 2.927494 2.726118 3.909648 3.686248 2.332355 20 C 3.243630 3.595605 2.928847 2.952883 2.881944 21 O 3.561703 3.315438 5.005003 4.610331 2.820371 22 O 4.018185 4.634297 3.434810 3.382467 3.636741 23 O 3.194470 3.547959 3.869408 3.504177 2.422388 6 7 8 9 10 6 H 0.000000 7 H 2.855265 0.000000 8 H 2.269861 1.809173 0.000000 9 C 3.822794 3.616120 4.315835 0.000000 10 H 4.471238 4.623987 5.092686 1.094173 0.000000 11 C 4.177369 2.962839 3.911736 1.410688 2.225386 12 H 4.998126 3.595299 4.375970 2.241943 2.690509 13 H 4.279313 2.442339 2.671651 3.674282 4.351117 14 H 2.505280 4.250622 4.112907 2.541469 2.634863 15 C 3.568324 3.386148 2.891446 2.976644 3.236195 16 H 4.606656 4.289406 3.718690 3.761616 3.820034 17 C 3.042238 3.853555 3.337113 2.589191 2.626060 18 H 3.872390 4.953879 4.339868 3.213710 2.864310 19 C 3.865629 3.718970 4.750857 1.494634 2.246870 20 C 4.320757 2.517820 4.039246 2.327422 3.340619 21 O 4.269591 4.657064 5.591521 2.506611 2.922829 22 O 5.001036 2.603662 4.315732 3.535892 4.532206 23 O 4.165590 3.113652 4.580806 2.362898 3.338385 11 12 13 14 15 11 C 0.000000 12 H 1.092049 0.000000 13 H 2.575766 2.376397 0.000000 14 H 3.637608 4.433223 4.876091 0.000000 15 C 2.693977 2.679876 2.159576 3.416433 0.000000 16 H 3.365947 2.998145 2.510772 4.332377 1.097085 17 C 3.000551 3.323381 3.374797 2.188386 1.395531 18 H 3.811310 3.997532 4.291518 2.533758 2.167202 19 C 2.331143 3.349093 4.581389 2.837390 4.223596 20 C 1.483411 2.253606 3.079833 4.303044 3.840536 21 O 3.537887 4.529443 5.749210 3.007985 5.210300 22 O 2.500171 2.944955 3.240748 5.404170 4.580091 23 O 2.360375 3.345864 4.284212 3.922743 4.603960 16 17 18 19 20 16 H 0.000000 17 C 2.172316 0.000000 18 H 2.508532 1.100340 0.000000 19 C 5.128668 3.738283 4.409523 0.000000 20 C 4.612000 4.144289 5.071599 2.277126 0.000000 21 O 6.133990 4.484022 5.006713 1.219989 3.405932 22 O 5.265774 5.115162 6.095820 3.401361 1.220189 23 O 5.507175 4.491849 5.348196 1.406145 1.411722 21 22 23 21 O 0.000000 22 O 4.434220 0.000000 23 O 2.233365 2.231314 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759800 0.547875 1.510461 2 6 0 -1.071243 1.421523 0.342265 3 6 0 -1.651694 -1.190081 -0.073513 4 6 0 -1.192263 -0.898371 1.310493 5 1 0 0.340868 0.594537 1.738391 6 1 0 -1.283727 0.976110 2.409326 7 1 0 -0.364973 -1.601545 1.594387 8 1 0 -2.060606 -1.116587 1.997808 9 6 0 0.359257 0.771468 -1.036321 10 1 0 0.084932 1.488022 -1.816392 11 6 0 0.220677 -0.628405 -1.142113 12 1 0 -0.223441 -1.180145 -1.973325 13 1 0 -1.639360 -2.242754 -0.387987 14 1 0 -0.770374 2.477795 0.470812 15 6 0 -2.417498 -0.259317 -0.740471 16 1 0 -3.123056 -0.565113 -1.522949 17 6 0 -2.154336 1.090521 -0.503433 18 1 0 -2.662403 1.863993 -1.098711 19 6 0 1.570713 1.020390 -0.197070 20 6 0 1.269112 -1.234933 -0.285715 21 8 0 2.184429 2.017029 0.147073 22 8 0 1.571163 -2.373119 0.033904 23 8 0 2.077481 -0.211201 0.254165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352668 0.8787505 0.6738110 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 471.0116087975 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 -0.018100 -0.004388 0.040868 Ang= -5.15 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) = -0.477499517086E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.000282855 -0.001549302 0.000046411 2 6 -0.011172561 -0.003707643 -0.008008213 3 6 0.016722068 -0.007154283 0.007969442 4 6 -0.000571755 0.000241301 0.002663370 5 1 -0.001041345 -0.000493383 0.001838268 6 1 -0.000500619 -0.000745879 0.000032742 7 1 0.000905834 0.000827452 0.000753427 8 1 0.001615711 -0.000402306 -0.000141002 9 6 0.001374034 0.003827604 0.000822628 10 1 -0.001054983 0.000727182 0.000776306 11 6 -0.006249137 -0.004709334 0.003243445 12 1 0.002521289 0.000948819 -0.001030410 13 1 -0.001210261 -0.002897681 0.001598250 14 1 0.000874416 -0.001957217 -0.003216985 15 6 -0.010614895 0.012215010 -0.007803586 16 1 -0.000765778 -0.000034550 -0.002406810 17 6 0.007031657 0.006165837 0.004561384 18 1 0.000833948 0.000618491 0.001405637 19 6 0.000503713 0.000194758 -0.002309705 20 6 0.000447213 -0.001133964 -0.002135545 21 8 -0.000352530 0.000814002 0.000474133 22 8 0.000784292 -0.001583740 0.000565521 23 8 0.000202543 -0.000211176 0.000301294 ------------------------------------------------------------------- Cartesian Forces: Max 0.016722068 RMS 0.004172098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017997761 RMS 0.002081435 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.09036 0.00057 0.00354 0.00397 0.00866 Eigenvalues --- 0.01290 0.01866 0.02029 0.02155 0.02247 Eigenvalues --- 0.02664 0.03179 0.03319 0.03621 0.03911 Eigenvalues --- 0.04096 0.04753 0.05049 0.05057 0.05356 Eigenvalues --- 0.06557 0.06855 0.07370 0.07534 0.08162 Eigenvalues --- 0.08607 0.08842 0.09574 0.09600 0.10430 Eigenvalues --- 0.11768 0.12942 0.13179 0.14825 0.15372 Eigenvalues --- 0.15787 0.20216 0.22371 0.24945 0.25060 Eigenvalues --- 0.28019 0.29575 0.31202 0.31215 0.31240 Eigenvalues --- 0.31337 0.31389 0.31698 0.33173 0.33413 Eigenvalues --- 0.33550 0.33865 0.33959 0.34004 0.35519 Eigenvalues --- 0.35618 0.40219 0.43431 0.46935 0.54278 Eigenvalues --- 0.58067 0.94919 1.00362 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.55340 0.54322 -0.17274 -0.15487 -0.15148 D78 D63 R7 D70 D28 1 0.14685 0.13521 -0.13108 -0.12104 0.11892 RFO step: Lambda0=1.824657640D-04 Lambda=-3.72520664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06186903 RMS(Int)= 0.00156569 Iteration 2 RMS(Cart)= 0.00201330 RMS(Int)= 0.00045899 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00045898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81876 0.00466 0.00000 -0.00358 -0.00334 2.81542 R2 2.87750 -0.00093 0.00000 -0.00104 -0.00052 2.87698 R3 2.12592 -0.00075 0.00000 -0.00119 -0.00119 2.12473 R4 2.12612 -0.00001 0.00000 0.00117 0.00117 2.12730 R5 3.95012 -0.00031 0.00000 0.13513 0.13484 4.08496 R6 2.08963 -0.00182 0.00000 -0.00497 -0.00497 2.08466 R7 2.67104 -0.01149 0.00000 -0.02737 -0.02716 2.64388 R8 2.81032 0.00105 0.00000 0.00432 0.00450 2.81482 R9 4.20996 -0.00221 0.00000 -0.09707 -0.09713 4.11283 R10 2.07626 0.00236 0.00000 0.00497 0.00497 2.08123 R11 2.60317 0.01800 0.00000 0.02465 0.02448 2.62765 R12 2.12076 0.00061 0.00000 0.00189 0.00189 2.12264 R13 2.13300 -0.00119 0.00000 -0.00357 -0.00357 2.12943 R14 2.06769 0.00011 0.00000 -0.00294 -0.00294 2.06474 R15 2.66581 0.00419 0.00000 -0.00006 -0.00053 2.66529 R16 2.82445 -0.00038 0.00000 -0.01093 -0.01082 2.81363 R17 2.06367 -0.00068 0.00000 0.00133 0.00133 2.06500 R18 2.80324 -0.00006 0.00000 0.00937 0.00930 2.81254 R19 2.07319 0.00207 0.00000 0.00318 0.00318 2.07637 R20 2.63717 -0.00112 0.00000 0.00144 0.00149 2.63866 R21 2.07934 -0.00101 0.00000 -0.00103 -0.00103 2.07831 R22 2.30544 0.00070 0.00000 0.00095 0.00095 2.30639 R23 2.65723 0.00150 0.00000 0.00654 0.00653 2.66376 R24 2.30582 0.00185 0.00000 0.00079 0.00079 2.30662 R25 2.66777 0.00083 0.00000 -0.00295 -0.00308 2.66469 A1 1.97593 0.00254 0.00000 0.00518 0.00492 1.98085 A2 1.91629 0.00086 0.00000 0.00486 0.00492 1.92121 A3 1.88129 -0.00114 0.00000 -0.00368 -0.00357 1.87772 A4 1.92183 -0.00224 0.00000 -0.00200 -0.00211 1.91973 A5 1.91152 -0.00030 0.00000 -0.00439 -0.00416 1.90737 A6 1.85246 0.00015 0.00000 -0.00041 -0.00046 1.85200 A7 1.76346 -0.00013 0.00000 -0.01833 -0.01869 1.74477 A8 1.99503 0.00078 0.00000 0.02084 0.01984 2.01487 A9 2.08452 0.00176 0.00000 0.01033 0.00946 2.09398 A10 1.75944 -0.00094 0.00000 -0.04247 -0.04181 1.71763 A11 1.62780 0.00070 0.00000 -0.01947 -0.01933 1.60847 A12 2.09641 -0.00240 0.00000 0.00752 0.00584 2.10225 A13 1.70853 0.00309 0.00000 0.02894 0.02855 1.73708 A14 2.03849 0.00015 0.00000 -0.00966 -0.01026 2.02823 A15 2.08265 -0.00196 0.00000 0.00015 -0.00051 2.08214 A16 1.66577 0.00019 0.00000 0.02711 0.02749 1.69326 A17 1.63548 -0.00268 0.00000 -0.00266 -0.00257 1.63291 A18 2.11183 0.00166 0.00000 -0.00826 -0.00856 2.10327 A19 1.97823 -0.00257 0.00000 0.00080 0.00040 1.97864 A20 1.93106 0.00062 0.00000 -0.00757 -0.00760 1.92347 A21 1.89879 0.00022 0.00000 0.00417 0.00442 1.90321 A22 1.91798 0.00138 0.00000 0.00760 0.00777 1.92575 A23 1.86618 0.00109 0.00000 0.00239 0.00246 1.86863 A24 1.86705 -0.00065 0.00000 -0.00760 -0.00766 1.85938 A25 1.66589 -0.00203 0.00000 -0.07417 -0.07334 1.59255 A26 1.86589 0.00014 0.00000 0.00205 0.00034 1.86623 A27 1.70376 0.00221 0.00000 0.01141 0.01236 1.71612 A28 2.17946 0.00123 0.00000 0.01675 0.01573 2.19518 A29 2.08802 -0.00018 0.00000 0.01654 0.01549 2.10351 A30 1.86189 -0.00106 0.00000 0.00677 0.00629 1.86818 A31 1.87211 -0.00030 0.00000 0.00963 0.00818 1.88030 A32 1.46653 0.00152 0.00000 0.06634 0.06721 1.53373 A33 1.78647 -0.00027 0.00000 -0.01868 -0.01802 1.76845 A34 2.21229 -0.00046 0.00000 -0.00991 -0.01134 2.20094 A35 1.86817 0.00084 0.00000 -0.00228 -0.00254 1.86564 A36 2.11797 -0.00093 0.00000 -0.01633 -0.01699 2.10099 A37 2.11124 0.00175 0.00000 -0.00222 -0.00230 2.10894 A38 2.05610 -0.00168 0.00000 0.00369 0.00348 2.05958 A39 2.10834 -0.00015 0.00000 -0.00486 -0.00494 2.10341 A40 2.06308 0.00158 0.00000 -0.00087 -0.00061 2.06247 A41 2.10935 -0.00210 0.00000 -0.00174 -0.00189 2.10746 A42 2.09550 0.00057 0.00000 0.00444 0.00428 2.09978 A43 2.34926 -0.00044 0.00000 0.00420 0.00419 2.35346 A44 1.90332 0.00020 0.00000 -0.00069 -0.00070 1.90262 A45 2.03051 0.00024 0.00000 -0.00342 -0.00342 2.02709 A46 2.35686 0.00042 0.00000 -0.00319 -0.00306 2.35380 A47 1.90603 -0.00093 0.00000 -0.00119 -0.00145 1.90458 A48 2.02029 0.00051 0.00000 0.00437 0.00450 2.02479 A49 1.88185 0.00098 0.00000 0.00155 0.00124 1.88308 D1 -1.27484 0.00051 0.00000 0.06639 0.06676 -1.20808 D2 3.13521 0.00140 0.00000 0.11783 0.11836 -3.02962 D3 0.47362 0.00179 0.00000 0.03523 0.03513 0.50875 D4 0.88074 0.00005 0.00000 0.07115 0.07130 0.95204 D5 -0.99240 0.00094 0.00000 0.12260 0.12290 -0.86950 D6 2.62920 0.00133 0.00000 0.03999 0.03968 2.66888 D7 2.89131 0.00006 0.00000 0.07119 0.07137 2.96268 D8 1.01817 0.00095 0.00000 0.12263 0.12297 1.14114 D9 -1.64341 0.00134 0.00000 0.04003 0.03974 -1.60367 D10 0.14755 0.00040 0.00000 -0.05871 -0.05877 0.08878 D11 2.31104 0.00078 0.00000 -0.05394 -0.05412 2.25692 D12 -1.92592 0.00048 0.00000 -0.06504 -0.06514 -1.99107 D13 -2.00498 -0.00086 0.00000 -0.06728 -0.06717 -2.07215 D14 0.15851 -0.00048 0.00000 -0.06251 -0.06251 0.09599 D15 2.20473 -0.00078 0.00000 -0.07360 -0.07354 2.13119 D16 2.24747 0.00042 0.00000 -0.06305 -0.06300 2.18446 D17 -1.87223 0.00080 0.00000 -0.05829 -0.05835 -1.93058 D18 0.17399 0.00050 0.00000 -0.06938 -0.06937 0.10462 D19 -3.09676 0.00022 0.00000 0.04660 0.04652 -3.05023 D20 0.93497 -0.00025 0.00000 0.06202 0.06119 0.99617 D21 -0.98624 0.00003 0.00000 0.04997 0.04967 -0.93657 D22 -1.04322 0.00071 0.00000 0.04942 0.04963 -0.99360 D23 2.98850 0.00023 0.00000 0.06484 0.06430 3.05280 D24 1.06729 0.00051 0.00000 0.05278 0.05277 1.12006 D25 1.07739 -0.00177 0.00000 0.04435 0.04460 1.12199 D26 -1.17407 -0.00224 0.00000 0.05977 0.05927 -1.11480 D27 -3.09529 -0.00196 0.00000 0.04771 0.04775 -3.04754 D28 -0.61610 -0.00008 0.00000 0.02052 0.02070 -0.59540 D29 2.71218 -0.00043 0.00000 0.00892 0.00919 2.72137 D30 1.20987 0.00055 0.00000 -0.01037 -0.01090 1.19897 D31 -1.74503 0.00020 0.00000 -0.02198 -0.02242 -1.76745 D32 3.03360 -0.00062 0.00000 -0.07064 -0.07064 2.96296 D33 0.07869 -0.00098 0.00000 -0.08225 -0.08216 -0.00346 D34 1.02824 -0.00018 0.00000 0.06689 0.06661 1.09485 D35 -1.14236 -0.00016 0.00000 0.07039 0.07031 -1.07205 D36 3.12041 -0.00071 0.00000 0.07416 0.07402 -3.08875 D37 2.77724 0.00173 0.00000 0.11124 0.11091 2.88816 D38 0.60664 0.00175 0.00000 0.11474 0.11461 0.72125 D39 -1.41377 0.00120 0.00000 0.11851 0.11832 -1.29545 D40 -0.69587 0.00158 0.00000 0.05290 0.05280 -0.64307 D41 -2.86648 0.00159 0.00000 0.05640 0.05651 -2.80997 D42 1.39630 0.00105 0.00000 0.06016 0.06021 1.45651 D43 -1.20818 0.00091 0.00000 0.05960 0.06066 -1.14752 D44 2.86380 0.00094 0.00000 0.04852 0.04850 2.91231 D45 0.75480 0.00161 0.00000 0.05261 0.05308 0.80787 D46 3.01446 0.00015 0.00000 0.05861 0.05901 3.07347 D47 0.80325 0.00019 0.00000 0.04753 0.04685 0.85011 D48 -1.30575 0.00086 0.00000 0.05163 0.05143 -1.25432 D49 0.89141 -0.00115 0.00000 0.06374 0.06425 0.95566 D50 -1.31980 -0.00111 0.00000 0.05265 0.05210 -1.26770 D51 2.85438 -0.00044 0.00000 0.05675 0.05667 2.91105 D52 -2.66744 0.00011 0.00000 -0.02582 -0.02604 -2.69348 D53 0.60444 0.00079 0.00000 0.00376 0.00358 0.60801 D54 1.84951 -0.00156 0.00000 -0.05788 -0.05760 1.79191 D55 -1.16180 -0.00087 0.00000 -0.02830 -0.02798 -1.18978 D56 0.12837 -0.00038 0.00000 -0.08685 -0.08693 0.04144 D57 -2.88295 0.00030 0.00000 -0.05727 -0.05731 -2.94025 D58 0.17688 -0.00241 0.00000 -0.08111 -0.08149 0.09539 D59 1.84390 -0.00084 0.00000 0.00924 0.00843 1.85233 D60 -1.72983 -0.00234 0.00000 -0.06311 -0.06348 -1.79331 D61 -1.73320 -0.00051 0.00000 0.00740 0.00788 -1.72531 D62 -0.06618 0.00107 0.00000 0.09774 0.09781 0.03163 D63 2.64328 -0.00044 0.00000 0.02539 0.02590 2.66918 D64 1.98564 -0.00031 0.00000 -0.06502 -0.06513 1.92051 D65 -2.63053 0.00127 0.00000 0.02533 0.02480 -2.60573 D66 0.07893 -0.00024 0.00000 -0.04702 -0.04711 0.03182 D67 -1.29978 0.00097 0.00000 0.04919 0.04827 -1.25151 D68 1.85656 0.00083 0.00000 0.04064 0.03951 1.89607 D69 0.45841 -0.00012 0.00000 -0.02711 -0.02709 0.43132 D70 -2.66842 -0.00026 0.00000 -0.03566 -0.03585 -2.70427 D71 3.05889 0.00027 0.00000 0.04107 0.04161 3.10051 D72 -0.06794 0.00013 0.00000 0.03252 0.03285 -0.03509 D73 1.11442 0.00053 0.00000 0.04626 0.04713 1.16155 D74 -2.03166 0.00051 0.00000 0.04543 0.04645 -1.98522 D75 3.08032 0.00039 0.00000 0.04818 0.04773 3.12805 D76 -0.06576 0.00036 0.00000 0.04735 0.04705 -0.01872 D77 -0.46508 -0.00091 0.00000 -0.01776 -0.01782 -0.48290 D78 2.67202 -0.00094 0.00000 -0.01859 -0.01850 2.65352 D79 0.06363 -0.00048 0.00000 -0.04028 -0.04026 0.02338 D80 3.02007 -0.00042 0.00000 -0.02945 -0.02947 2.99060 D81 -2.94791 0.00005 0.00000 -0.01096 -0.01094 -2.95885 D82 0.00853 0.00011 0.00000 -0.00013 -0.00016 0.00837 D83 0.02678 0.00017 0.00000 -0.00324 -0.00355 0.02323 D84 -3.10309 0.00007 0.00000 -0.01010 -0.01054 -3.11362 D85 0.02273 -0.00029 0.00000 -0.02640 -0.02606 -0.00333 D86 -3.12239 -0.00031 0.00000 -0.02707 -0.02662 3.13418 Item Value Threshold Converged? Maximum Force 0.017998 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.232476 0.001800 NO RMS Displacement 0.061837 0.001200 NO Predicted change in Energy=-2.405201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943399 0.696881 1.450122 2 6 0 -1.367481 1.330531 0.170158 3 6 0 -1.408208 -1.378233 0.103544 4 6 0 -1.031229 -0.822922 1.433300 5 1 0 0.101492 1.018666 1.712495 6 1 0 -1.607939 1.098676 2.265098 7 1 0 -0.062702 -1.271416 1.783310 8 1 0 -1.821056 -1.153739 2.165774 9 6 0 0.256667 0.706307 -1.112530 10 1 0 -0.132867 1.306805 -1.938044 11 6 0 0.298491 -0.702711 -1.065914 12 1 0 -0.025971 -1.383072 -1.857078 13 1 0 -1.247421 -2.458848 -0.035623 14 1 0 -1.212961 2.420992 0.107136 15 6 0 -2.328216 -0.694330 -0.683434 16 1 0 -2.936619 -1.225238 -1.428601 17 6 0 -2.319080 0.701277 -0.639738 18 1 0 -2.928148 1.282718 -1.347204 19 6 0 1.389242 1.204044 -0.284050 20 6 0 1.429832 -1.072486 -0.172343 21 8 0 1.836606 2.306299 -0.011112 22 8 0 1.904202 -2.124251 0.225963 23 8 0 2.062631 0.102778 0.282285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489855 0.000000 3 C 2.517025 2.709889 0.000000 4 C 1.522431 2.519117 1.489541 0.000000 5 H 1.124359 2.152661 3.257767 2.180013 0.000000 6 H 1.125717 2.121404 3.293522 2.171870 1.798312 7 H 2.181933 3.327888 2.154857 1.123254 2.297053 8 H 2.169616 3.218666 2.115096 1.126847 2.936153 9 C 2.829741 2.161666 2.931885 3.237046 2.846474 10 H 3.536756 2.443226 3.606106 4.087634 3.669385 11 C 3.135536 2.904722 2.176415 2.833492 3.274371 12 H 4.013159 3.643210 2.398882 3.485813 4.304236 13 H 3.501213 3.796862 1.101340 2.209237 4.119295 14 H 2.202007 1.103156 3.804240 3.509233 2.504293 15 C 2.899181 2.398269 1.390494 2.485814 3.818156 16 H 3.994310 3.398555 2.169543 3.461624 4.912404 17 C 2.502006 1.399082 2.388832 2.877365 3.390119 18 H 3.479579 2.177235 3.390509 3.970292 4.313954 19 C 2.950556 2.796753 3.826762 3.593962 2.383035 20 C 3.375688 3.703614 2.867762 2.949100 3.112879 21 O 3.529002 3.354275 4.910981 4.483618 2.763954 22 O 4.191203 4.758419 3.397585 3.430434 3.916309 23 O 3.279179 3.644944 3.777838 3.428370 2.594305 6 7 8 9 10 6 H 0.000000 7 H 2.870054 0.000000 8 H 2.264654 1.803312 0.000000 9 C 3.878025 3.521260 4.303949 0.000000 10 H 4.459323 4.527761 5.074010 1.092615 0.000000 11 C 4.239707 2.927791 3.890978 1.410409 2.232674 12 H 5.064981 3.642284 4.411151 2.236010 2.693218 13 H 4.251972 2.474282 2.622693 3.666090 4.363666 14 H 2.561509 4.215036 4.169709 2.566620 2.567252 15 C 3.525267 3.398589 2.930231 2.971115 3.224615 16 H 4.561730 4.310209 3.764190 3.745375 3.812059 17 C 3.016906 3.854078 3.400002 2.618783 2.613769 18 H 3.850396 4.953231 4.416219 3.245052 2.857144 19 C 3.936032 3.536951 4.676194 1.488908 2.250127 20 C 4.459048 2.468159 4.005204 2.329028 3.349738 21 O 4.301671 4.430278 5.485361 2.503858 2.931021 22 O 5.184638 2.649787 4.310720 3.538078 4.539242 23 O 4.289107 2.942537 4.495485 2.360352 3.346603 11 12 13 14 15 11 C 0.000000 12 H 1.092753 0.000000 13 H 2.556436 2.442730 0.000000 14 H 3.663066 4.442746 4.882050 0.000000 15 C 2.654421 2.674348 2.168249 3.402062 0.000000 16 H 3.297046 2.946247 2.513080 4.315608 1.098768 17 C 3.000748 3.329380 3.391136 2.176864 1.396321 18 H 3.798980 3.973542 4.306322 2.520444 2.170075 19 C 2.331686 3.342217 4.520009 2.899215 4.193188 20 C 1.488332 2.248145 3.018008 4.389402 3.811448 21 O 3.540133 4.526394 5.676130 3.054014 5.177020 22 O 2.503604 2.934957 3.180111 5.512719 4.559061 23 O 2.361914 3.338695 4.197551 4.016752 4.565909 16 17 18 19 20 16 H 0.000000 17 C 2.171432 0.000000 18 H 2.509291 1.099793 0.000000 19 C 5.091608 3.759113 4.447059 0.000000 20 C 4.546142 4.173611 5.091097 2.279630 0.000000 21 O 6.104482 4.498999 5.053290 1.220490 3.407000 22 O 5.194165 5.154528 6.118325 3.406295 1.220609 23 O 5.448234 4.517490 5.381019 1.409601 1.410094 21 22 23 21 O 0.000000 22 O 4.437404 0.000000 23 O 2.234429 2.233368 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873714 0.651164 1.488579 2 6 0 -1.249853 1.395081 0.253761 3 6 0 -1.490788 -1.293444 0.014422 4 6 0 -1.073696 -0.853804 1.375115 5 1 0 0.192128 0.877492 1.765958 6 1 0 -1.506673 1.047862 2.330738 7 1 0 -0.140967 -1.394049 1.691106 8 1 0 -1.885780 -1.171681 2.088739 9 6 0 0.323609 0.736169 -1.073964 10 1 0 -0.020500 1.415427 -1.857549 11 6 0 0.261124 -0.672177 -1.117663 12 1 0 -0.112812 -1.274650 -1.949112 13 1 0 -1.410362 -2.371836 -0.194269 14 1 0 -1.015119 2.472957 0.259795 15 6 0 -2.357749 -0.494502 -0.722832 16 1 0 -3.003792 -0.930230 -1.497468 17 6 0 -2.245428 0.890951 -0.590108 18 1 0 -2.809873 1.559880 -1.256051 19 6 0 1.489940 1.094866 -0.220820 20 6 0 1.362074 -1.180919 -0.254980 21 8 0 2.017609 2.141345 0.119832 22 8 0 1.757390 -2.288175 0.073037 23 8 0 2.080080 -0.087105 0.270763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226293 0.8790231 0.6741829 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 470.5104316067 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998984 0.025508 0.002628 -0.037070 Ang= 5.17 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) = -0.500353492923E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005089 -0.000461742 -0.000017964 2 6 -0.003353093 -0.001285273 -0.002685309 3 6 0.003601844 -0.001829978 0.002573461 4 6 -0.000176820 0.000242103 0.000327054 5 1 -0.000153289 -0.000033870 0.000454101 6 1 -0.000339928 -0.000247379 -0.000084753 7 1 0.000332706 0.000215594 -0.000176136 8 1 0.000496931 -0.000133551 0.000088970 9 6 0.000569583 0.000190999 0.000522497 10 1 0.000074760 0.000272084 0.000189118 11 6 -0.000895825 -0.000410095 0.000332054 12 1 0.000351225 0.000259462 -0.000212890 13 1 -0.000133028 -0.000660956 0.000569217 14 1 0.000187452 -0.000614039 -0.000855911 15 6 -0.002329878 0.002597210 -0.001927546 16 1 -0.000261537 -0.000009369 -0.000594472 17 6 0.002346725 0.002339626 0.001888062 18 1 0.000214709 0.000156436 0.000397509 19 6 0.000093179 -0.000250080 -0.000250831 20 6 0.000071688 -0.000284330 -0.000360888 21 8 -0.000275742 -0.000121425 0.000101479 22 8 -0.000009713 0.000039659 -0.000046045 23 8 -0.000406859 0.000028914 -0.000230777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601844 RMS 0.001077348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004204785 RMS 0.000539233 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 13 14 15 22 25 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09155 -0.00501 0.00296 0.00394 0.00879 Eigenvalues --- 0.01277 0.01861 0.02030 0.02145 0.02249 Eigenvalues --- 0.02620 0.03097 0.03293 0.03619 0.03952 Eigenvalues --- 0.04069 0.04746 0.05015 0.05055 0.05349 Eigenvalues --- 0.06585 0.06893 0.07422 0.07540 0.08202 Eigenvalues --- 0.08624 0.08839 0.09622 0.09699 0.10391 Eigenvalues --- 0.11834 0.12969 0.13238 0.14891 0.15323 Eigenvalues --- 0.15770 0.20316 0.22409 0.24946 0.25063 Eigenvalues --- 0.28049 0.29636 0.31203 0.31215 0.31241 Eigenvalues --- 0.31335 0.31387 0.31715 0.33173 0.33416 Eigenvalues --- 0.33551 0.33866 0.33961 0.34004 0.35570 Eigenvalues --- 0.36043 0.41670 0.43434 0.47000 0.54392 Eigenvalues --- 0.58128 0.94919 1.00411 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.54881 0.54857 -0.17152 -0.15630 -0.15243 D78 D63 R7 D70 D28 1 0.14464 0.13832 -0.13073 -0.11947 0.11939 RFO step: Lambda0=2.122667733D-06 Lambda=-5.12838937D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06693034 RMS(Int)= 0.00248734 Iteration 2 RMS(Cart)= 0.00282098 RMS(Int)= 0.00088675 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00088673 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81542 0.00098 0.00000 0.01753 0.01720 2.83262 R2 2.87698 -0.00038 0.00000 -0.01241 -0.01299 2.86399 R3 2.12473 -0.00005 0.00000 -0.00149 -0.00149 2.12324 R4 2.12730 0.00005 0.00000 -0.00120 -0.00120 2.12610 R5 4.08496 -0.00008 0.00000 -0.15022 -0.15035 3.93461 R6 2.08466 -0.00053 0.00000 -0.00404 -0.00404 2.08062 R7 2.64388 -0.00387 0.00000 -0.03765 -0.03707 2.60681 R8 2.81482 -0.00024 0.00000 -0.00428 -0.00442 2.81041 R9 4.11283 -0.00037 0.00000 0.15045 0.15022 4.26305 R10 2.08123 0.00056 0.00000 0.00350 0.00350 2.08474 R11 2.62765 0.00420 0.00000 0.03249 0.03303 2.66068 R12 2.12264 0.00015 0.00000 0.00164 0.00164 2.12428 R13 2.12943 -0.00025 0.00000 -0.00316 -0.00316 2.12628 R14 2.06474 -0.00002 0.00000 0.00442 0.00442 2.06917 R15 2.66529 0.00024 0.00000 0.00107 0.00096 2.66625 R16 2.81363 -0.00048 0.00000 0.01006 0.01034 2.82397 R17 2.06500 -0.00011 0.00000 -0.00610 -0.00610 2.05890 R18 2.81254 -0.00041 0.00000 -0.01711 -0.01711 2.79543 R19 2.07637 0.00055 0.00000 0.00572 0.00572 2.08209 R20 2.63866 0.00011 0.00000 -0.00071 0.00047 2.63913 R21 2.07831 -0.00029 0.00000 -0.00326 -0.00326 2.07505 R22 2.30639 -0.00019 0.00000 -0.00076 -0.00076 2.30563 R23 2.66376 -0.00016 0.00000 -0.00774 -0.00805 2.65571 R24 2.30662 -0.00005 0.00000 0.00019 0.00019 2.30681 R25 2.66469 -0.00020 0.00000 0.00360 0.00311 2.66780 A1 1.98085 0.00067 0.00000 0.00781 0.00713 1.98798 A2 1.92121 0.00009 0.00000 0.00393 0.00421 1.92542 A3 1.87772 -0.00027 0.00000 -0.00084 -0.00068 1.87704 A4 1.91973 -0.00051 0.00000 -0.01429 -0.01451 1.90522 A5 1.90737 -0.00011 0.00000 -0.00088 -0.00027 1.90709 A6 1.85200 0.00011 0.00000 0.00440 0.00427 1.85628 A7 1.74477 -0.00035 0.00000 0.00858 0.00825 1.75302 A8 2.01487 0.00019 0.00000 -0.00089 -0.00186 2.01302 A9 2.09398 0.00047 0.00000 -0.00368 -0.00478 2.08920 A10 1.71763 -0.00019 0.00000 0.01281 0.01404 1.73167 A11 1.60847 0.00042 0.00000 0.04832 0.04772 1.65619 A12 2.10225 -0.00062 0.00000 -0.02404 -0.02473 2.07752 A13 1.73708 0.00054 0.00000 -0.02130 -0.02137 1.71571 A14 2.02823 -0.00005 0.00000 0.00364 0.00193 2.03016 A15 2.08214 -0.00049 0.00000 0.01259 0.01065 2.09278 A16 1.69326 0.00009 0.00000 -0.01990 -0.01863 1.67464 A17 1.63291 -0.00062 0.00000 -0.05348 -0.05400 1.57891 A18 2.10327 0.00055 0.00000 0.02155 0.02005 2.12332 A19 1.97864 -0.00060 0.00000 0.00037 -0.00013 1.97851 A20 1.92347 0.00023 0.00000 -0.00507 -0.00535 1.91812 A21 1.90321 0.00003 0.00000 -0.00033 0.00020 1.90341 A22 1.92575 0.00017 0.00000 -0.00460 -0.00447 1.92127 A23 1.86863 0.00031 0.00000 0.00926 0.00942 1.87805 A24 1.85938 -0.00011 0.00000 0.00091 0.00085 1.86023 A25 1.59255 -0.00043 0.00000 0.03342 0.03553 1.62808 A26 1.86623 0.00008 0.00000 0.02923 0.02651 1.89274 A27 1.71612 0.00035 0.00000 0.05164 0.05303 1.76916 A28 2.19518 0.00028 0.00000 -0.01061 -0.01386 2.18133 A29 2.10351 -0.00002 0.00000 -0.03404 -0.03732 2.06619 A30 1.86818 -0.00023 0.00000 -0.01377 -0.01450 1.85368 A31 1.88030 -0.00002 0.00000 -0.02099 -0.02368 1.85662 A32 1.53373 0.00050 0.00000 -0.02175 -0.02011 1.51362 A33 1.76845 -0.00039 0.00000 -0.04262 -0.04135 1.72710 A34 2.20094 -0.00018 0.00000 0.00755 0.00540 2.20634 A35 1.86564 0.00024 0.00000 0.01430 0.01449 1.88012 A36 2.10099 -0.00016 0.00000 0.02114 0.01913 2.12011 A37 2.10894 0.00051 0.00000 0.00698 0.00699 2.11593 A38 2.05958 -0.00050 0.00000 0.00185 0.00174 2.06132 A39 2.10341 -0.00003 0.00000 -0.00683 -0.00686 2.09654 A40 2.06247 0.00045 0.00000 0.00108 0.00100 2.06347 A41 2.10746 -0.00057 0.00000 -0.00556 -0.00552 2.10193 A42 2.09978 0.00014 0.00000 0.00495 0.00493 2.10471 A43 2.35346 -0.00012 0.00000 -0.00811 -0.00827 2.34519 A44 1.90262 0.00005 0.00000 0.00323 0.00353 1.90615 A45 2.02709 0.00008 0.00000 0.00488 0.00473 2.03182 A46 2.35380 0.00012 0.00000 0.00707 0.00709 2.36089 A47 1.90458 -0.00026 0.00000 -0.00566 -0.00578 1.89879 A48 2.02479 0.00014 0.00000 -0.00135 -0.00135 2.02344 A49 1.88308 0.00020 0.00000 0.00249 0.00179 1.88487 D1 -1.20808 0.00008 0.00000 0.00520 0.00658 -1.20150 D2 -3.02962 0.00043 0.00000 -0.01383 -0.01344 -3.04305 D3 0.50875 0.00049 0.00000 0.06666 0.06697 0.57572 D4 0.95204 -0.00003 0.00000 -0.00484 -0.00403 0.94801 D5 -0.86950 0.00031 0.00000 -0.02388 -0.02405 -0.89355 D6 2.66888 0.00037 0.00000 0.05662 0.05635 2.72523 D7 2.96268 -0.00001 0.00000 0.00196 0.00288 2.96556 D8 1.14114 0.00034 0.00000 -0.01707 -0.01714 1.12400 D9 -1.60367 0.00039 0.00000 0.06343 0.06326 -1.54041 D10 0.08878 0.00004 0.00000 -0.09096 -0.09091 -0.00214 D11 2.25692 -0.00001 0.00000 -0.10067 -0.10097 2.15595 D12 -1.99107 0.00000 0.00000 -0.10265 -0.10287 -2.09394 D13 -2.07215 -0.00017 0.00000 -0.09085 -0.09045 -2.16261 D14 0.09599 -0.00022 0.00000 -0.10055 -0.10052 -0.00452 D15 2.13119 -0.00021 0.00000 -0.10253 -0.10242 2.02877 D16 2.18446 0.00006 0.00000 -0.08753 -0.08727 2.09719 D17 -1.93058 0.00001 0.00000 -0.09723 -0.09733 -2.02791 D18 0.10462 0.00002 0.00000 -0.09922 -0.09923 0.00539 D19 -3.05023 0.00022 0.00000 0.10302 0.10307 -2.94716 D20 0.99617 0.00007 0.00000 0.09317 0.09460 1.09077 D21 -0.93657 0.00016 0.00000 0.08043 0.08058 -0.85599 D22 -0.99360 0.00027 0.00000 0.10786 0.10737 -0.88623 D23 3.05280 0.00012 0.00000 0.09801 0.09890 -3.13148 D24 1.12006 0.00021 0.00000 0.08527 0.08488 1.20494 D25 1.12199 -0.00031 0.00000 0.09452 0.09468 1.21667 D26 -1.11480 -0.00046 0.00000 0.08466 0.08622 -1.02858 D27 -3.04754 -0.00037 0.00000 0.07193 0.07220 -2.97534 D28 -0.59540 0.00007 0.00000 -0.01280 -0.01253 -0.60793 D29 2.72137 -0.00003 0.00000 -0.01626 -0.01574 2.70563 D30 1.19897 0.00000 0.00000 0.02558 0.02508 1.22405 D31 -1.76745 -0.00011 0.00000 0.02212 0.02188 -1.74557 D32 2.96296 -0.00006 0.00000 0.06618 0.06539 3.02835 D33 -0.00346 -0.00017 0.00000 0.06272 0.06219 0.05872 D34 1.09485 0.00000 0.00000 0.01655 0.01506 1.10991 D35 -1.07205 0.00001 0.00000 0.02652 0.02561 -1.04644 D36 -3.08875 -0.00012 0.00000 0.02265 0.02169 -3.06707 D37 2.88816 0.00039 0.00000 -0.01686 -0.01725 2.87091 D38 0.72125 0.00040 0.00000 -0.00689 -0.00670 0.71455 D39 -1.29545 0.00027 0.00000 -0.01075 -0.01063 -1.30607 D40 -0.64307 0.00054 0.00000 0.08888 0.08865 -0.55442 D41 -2.80997 0.00055 0.00000 0.09885 0.09920 -2.71078 D42 1.45651 0.00042 0.00000 0.09498 0.09527 1.55179 D43 -1.14752 0.00024 0.00000 0.09265 0.09101 -1.05650 D44 2.91231 0.00025 0.00000 0.09687 0.09643 3.00874 D45 0.80787 0.00034 0.00000 0.08305 0.08276 0.89063 D46 3.07347 0.00015 0.00000 0.09885 0.09798 -3.11174 D47 0.85011 0.00016 0.00000 0.10307 0.10340 0.95351 D48 -1.25432 0.00024 0.00000 0.08925 0.08972 -1.16460 D49 0.95566 -0.00031 0.00000 0.08957 0.08811 1.04377 D50 -1.26770 -0.00030 0.00000 0.09380 0.09353 -1.17417 D51 2.91105 -0.00021 0.00000 0.07997 0.07986 2.99091 D52 -2.69348 -0.00007 0.00000 -0.02174 -0.02238 -2.71585 D53 0.60801 0.00008 0.00000 -0.03517 -0.03558 0.57244 D54 1.79191 -0.00024 0.00000 0.03216 0.03251 1.82442 D55 -1.18978 -0.00009 0.00000 0.01873 0.01931 -1.17047 D56 0.04144 -0.00007 0.00000 0.08447 0.08507 0.12651 D57 -2.94025 0.00009 0.00000 0.07104 0.07187 -2.86839 D58 0.09539 -0.00077 0.00000 -0.11310 -0.11319 -0.01780 D59 1.85233 -0.00021 0.00000 -0.15518 -0.15609 1.69624 D60 -1.79331 -0.00042 0.00000 -0.06215 -0.06272 -1.85603 D61 -1.72531 -0.00041 0.00000 -0.17624 -0.17537 -1.90068 D62 0.03163 0.00015 0.00000 -0.21833 -0.21826 -0.18663 D63 2.66918 -0.00006 0.00000 -0.12530 -0.12489 2.54428 D64 1.92051 -0.00044 0.00000 -0.04924 -0.04887 1.87165 D65 -2.60573 0.00012 0.00000 -0.09132 -0.09176 -2.69749 D66 0.03182 -0.00009 0.00000 0.00171 0.00161 0.03342 D67 -1.25151 0.00028 0.00000 0.07032 0.06908 -1.18243 D68 1.89607 0.00022 0.00000 0.07243 0.07072 1.96679 D69 0.43132 -0.00002 0.00000 0.13398 0.13293 0.56425 D70 -2.70427 -0.00008 0.00000 0.13610 0.13456 -2.56971 D71 3.10051 0.00012 0.00000 0.02272 0.02390 3.12441 D72 -0.03509 0.00006 0.00000 0.02483 0.02554 -0.00955 D73 1.16155 0.00015 0.00000 -0.00942 -0.00793 1.15362 D74 -1.98522 0.00021 0.00000 0.00805 0.01006 -1.97516 D75 3.12805 0.00005 0.00000 -0.04519 -0.04606 3.08199 D76 -0.01872 0.00011 0.00000 -0.02771 -0.02806 -0.04678 D77 -0.48290 -0.00017 0.00000 0.03686 0.03707 -0.44583 D78 2.65352 -0.00011 0.00000 0.05433 0.05506 2.70858 D79 0.02338 -0.00011 0.00000 0.00161 0.00154 0.02491 D80 2.99060 -0.00008 0.00000 0.00396 0.00366 2.99426 D81 -2.95885 -0.00001 0.00000 -0.01309 -0.01282 -2.97167 D82 0.00837 0.00002 0.00000 -0.01074 -0.01070 -0.00233 D83 0.02323 0.00002 0.00000 -0.04176 -0.04279 -0.01955 D84 -3.11362 -0.00003 0.00000 -0.04004 -0.04143 3.12813 D85 -0.00333 -0.00007 0.00000 0.04295 0.04370 0.04037 D86 3.13418 -0.00003 0.00000 0.05676 0.05782 -3.09119 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.318599 0.001800 NO RMS Displacement 0.066805 0.001200 NO Predicted change in Energy=-2.127041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974821 0.724047 1.428980 2 6 0 -1.370290 1.314432 0.109160 3 6 0 -1.419354 -1.397173 0.164496 4 6 0 -1.001523 -0.791021 1.456693 5 1 0 0.048914 1.080318 1.724697 6 1 0 -1.685328 1.122159 2.205190 7 1 0 0.006178 -1.185980 1.760331 8 1 0 -1.730234 -1.131292 2.243598 9 6 0 0.252959 0.741390 -1.062096 10 1 0 -0.040369 1.387386 -1.896109 11 6 0 0.295623 -0.668170 -1.106934 12 1 0 -0.103104 -1.302459 -1.897981 13 1 0 -1.207128 -2.472254 0.037229 14 1 0 -1.266242 2.407800 0.031941 15 6 0 -2.335725 -0.721718 -0.664004 16 1 0 -2.959192 -1.267444 -1.390240 17 6 0 -2.310451 0.674603 -0.671634 18 1 0 -2.907120 1.240343 -1.399424 19 6 0 1.400052 1.166329 -0.203735 20 6 0 1.419665 -1.112039 -0.253842 21 8 0 1.841737 2.244777 0.157483 22 8 0 1.866130 -2.191698 0.099904 23 8 0 2.085490 0.026393 0.249809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498958 0.000000 3 C 2.509203 2.712613 0.000000 4 C 1.515557 2.526810 1.487204 0.000000 5 H 1.123571 2.163079 3.275362 2.162673 0.000000 6 H 1.125084 2.128277 3.253030 2.165201 1.800061 7 H 2.172638 3.297438 2.150218 1.124122 2.266981 8 H 2.162529 3.266030 2.118963 1.125177 2.885454 9 C 2.777266 2.082104 2.979029 3.204109 2.814733 10 H 3.517021 2.407305 3.728466 4.112245 3.634900 11 C 3.159613 2.860920 2.255909 2.875737 3.337096 12 H 3.991902 3.533057 2.448529 3.510351 4.338724 13 H 3.493892 3.790883 1.103194 2.209909 4.128675 14 H 2.207185 1.101018 3.810358 3.511759 2.521362 15 C 2.884939 2.382384 1.407973 2.506442 3.826190 16 H 3.981428 3.382144 2.192062 3.487761 4.925802 17 C 2.489766 1.379465 2.405290 2.896744 3.387272 18 H 3.464131 2.154799 3.408193 3.989379 4.303937 19 C 2.915715 2.791887 3.828339 3.515082 2.356230 20 C 3.454948 3.715291 2.883807 2.981801 3.255765 21 O 3.444173 3.344398 4.888616 4.357539 2.650724 22 O 4.282408 4.771526 3.380807 3.467883 4.080235 23 O 3.353009 3.690697 3.783880 3.413852 2.726480 6 7 8 9 10 6 H 0.000000 7 H 2.895962 0.000000 8 H 2.254225 1.803238 0.000000 9 C 3.817997 3.426624 4.285745 0.000000 10 H 4.426838 4.471458 5.131915 1.094956 0.000000 11 C 4.254364 2.927988 3.942669 1.410919 2.227330 12 H 5.021774 3.661797 4.453035 2.236695 2.690577 13 H 4.224753 2.468946 2.634366 3.697010 4.471683 14 H 2.559593 4.185885 4.199033 2.506354 2.502276 15 C 3.472056 3.402566 2.998085 3.000075 3.351875 16 H 4.501117 4.327373 3.838444 3.802764 3.977884 17 C 2.977785 3.839661 3.478000 2.593838 2.675944 18 H 3.807885 4.935423 4.503478 3.216962 2.913173 19 C 3.914644 3.366570 4.589900 1.494382 2.233340 20 C 4.547468 2.461769 4.019881 2.334455 3.328042 21 O 4.230078 4.208146 5.339353 2.504348 2.914564 22 O 5.294028 2.688477 4.318996 3.543385 4.519807 23 O 4.386717 2.841665 4.458158 2.364420 3.313086 11 12 13 14 15 11 C 0.000000 12 H 1.089523 0.000000 13 H 2.611912 2.516412 0.000000 14 H 3.632912 4.340911 4.880415 0.000000 15 C 2.668904 2.616211 2.197689 3.379647 0.000000 16 H 3.321628 2.901080 2.561048 4.289067 1.101793 17 C 2.963806 3.207036 3.409182 2.142280 1.396570 18 H 3.739724 3.817971 4.328663 2.470676 2.171870 19 C 2.323988 3.350352 4.482715 2.950579 4.211009 20 C 1.479276 2.249062 2.972364 4.436782 3.797834 21 O 3.531923 4.537645 5.617866 3.114783 5.189039 22 O 2.498818 2.942818 3.086674 5.565227 4.516635 23 O 2.350913 3.341974 4.138811 4.117362 4.576228 16 17 18 19 20 16 H 0.000000 17 C 2.169978 0.000000 18 H 2.508345 1.098068 0.000000 19 C 5.131672 3.772076 4.470668 0.000000 20 C 4.526582 4.156971 5.056395 2.279003 0.000000 21 O 6.146549 4.515922 5.097498 1.220088 3.408159 22 O 5.134054 5.123943 6.067191 3.403788 1.220709 23 O 5.460091 4.538009 5.396276 1.405340 1.411741 21 22 23 21 O 0.000000 22 O 4.436916 0.000000 23 O 2.233644 2.233947 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917313 0.758536 1.428986 2 6 0 -1.290349 1.372687 0.113487 3 6 0 -1.461926 -1.334158 0.156143 4 6 0 -1.012479 -0.753890 1.449612 5 1 0 0.122549 1.066656 1.722516 6 1 0 -1.606297 1.184577 2.209758 7 1 0 -0.022616 -1.195533 1.747559 8 1 0 -1.753039 -1.064694 2.237644 9 6 0 0.301110 0.732531 -1.066606 10 1 0 0.034358 1.395227 -1.896429 11 6 0 0.279755 -0.677279 -1.118291 12 1 0 -0.150095 -1.288981 -1.910825 13 1 0 -1.299043 -2.417105 0.022975 14 1 0 -1.137183 2.460591 0.041064 15 6 0 -2.349725 -0.613865 -0.665671 16 1 0 -2.999843 -1.127245 -1.392125 17 6 0 -2.261289 0.779902 -0.666773 18 1 0 -2.834322 1.375632 -1.389608 19 6 0 1.469315 1.100902 -0.210583 20 6 0 1.385583 -1.175745 -0.271572 21 8 0 1.960656 2.156470 0.154075 22 8 0 1.783969 -2.276227 0.075357 23 8 0 2.104054 -0.071098 0.234953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226015 0.8797539 0.6748595 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 470.6151276541 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.019710 -0.000815 -0.010188 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) = -0.482592420087E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135780 0.005384406 -0.001674636 2 6 0.014359748 0.009288395 0.017339642 3 6 -0.004507244 0.010444402 -0.014909543 4 6 -0.001226638 -0.003219755 -0.002443515 5 1 -0.000311669 0.001805527 0.000432563 6 1 -0.000448174 0.000416229 -0.000275056 7 1 0.000181481 -0.000721419 0.000093770 8 1 -0.000329510 -0.001120386 0.000386647 9 6 0.004588262 0.000705242 -0.002842067 10 1 -0.002416179 0.000123137 0.000353774 11 6 -0.008368874 -0.003484663 0.003129602 12 1 0.000873241 -0.000520124 -0.001177005 13 1 -0.003186683 0.001580703 0.000240873 14 1 0.002876564 0.002432144 0.000542647 15 6 0.008129369 -0.010371397 0.008950590 16 1 0.002386711 -0.000101099 0.001481342 17 6 -0.013789506 -0.013841621 -0.010143797 18 1 -0.001722497 -0.000115981 -0.001386274 19 6 0.000454900 0.001168891 -0.000741809 20 6 0.000470450 0.000100712 0.000037900 21 8 0.000775166 0.000741467 0.000248984 22 8 0.000700412 -0.000354783 -0.000404560 23 8 0.000646449 -0.000340029 0.002759928 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339642 RMS 0.005277053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021421434 RMS 0.002559825 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 23 24 26 27 28 29 30 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 --- -0.09225 0.00167 0.00315 0.00602 0.00822 Eigenvalues --- 0.01250 0.01865 0.02026 0.02142 0.02237 Eigenvalues --- 0.02636 0.03124 0.03293 0.03604 0.03882 Eigenvalues --- 0.04121 0.04723 0.05011 0.05033 0.05354 Eigenvalues --- 0.06510 0.06861 0.07346 0.07661 0.08246 Eigenvalues --- 0.08636 0.08896 0.09498 0.09804 0.10441 Eigenvalues --- 0.11834 0.13088 0.13252 0.14965 0.15357 Eigenvalues --- 0.15799 0.20369 0.22410 0.24944 0.25063 Eigenvalues --- 0.28055 0.29667 0.31203 0.31215 0.31242 Eigenvalues --- 0.31338 0.31382 0.31690 0.33172 0.33419 Eigenvalues --- 0.33554 0.33867 0.33963 0.34004 0.35572 Eigenvalues --- 0.36529 0.43038 0.43428 0.47151 0.54452 Eigenvalues --- 0.58145 0.94920 1.00419 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 R11 1 -0.56248 -0.53518 0.16361 0.15671 0.14783 D63 D78 R7 D70 D28 1 -0.14551 -0.13912 0.13500 0.12630 -0.11996 RFO step: Lambda0=6.815834318D-05 Lambda=-3.65795752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02101979 RMS(Int)= 0.00040907 Iteration 2 RMS(Cart)= 0.00035346 RMS(Int)= 0.00023824 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83262 -0.00509 0.00000 -0.01683 -0.01684 2.81578 R2 2.86399 0.00534 0.00000 0.01428 0.01436 2.87835 R3 2.12324 0.00040 0.00000 0.00082 0.00082 2.12406 R4 2.12610 0.00024 0.00000 0.00177 0.00177 2.12787 R5 3.93461 0.00049 0.00000 0.11594 0.11591 4.05052 R6 2.08062 0.00265 0.00000 0.00348 0.00348 2.08410 R7 2.60681 0.02142 0.00000 0.03365 0.03367 2.64048 R8 2.81041 0.00066 0.00000 0.00116 0.00124 2.81165 R9 4.26305 -0.00323 0.00000 -0.10395 -0.10403 4.15902 R10 2.08474 -0.00218 0.00000 -0.00305 -0.00305 2.08168 R11 2.66068 -0.01654 0.00000 -0.03322 -0.03314 2.62754 R12 2.12428 0.00044 0.00000 0.00035 0.00035 2.12463 R13 2.12628 0.00082 0.00000 0.00201 0.00201 2.12829 R14 2.06917 0.00045 0.00000 -0.00263 -0.00263 2.06653 R15 2.66625 0.00216 0.00000 -0.00203 -0.00198 2.66427 R16 2.82397 0.00157 0.00000 -0.00671 -0.00652 2.81745 R17 2.05890 0.00084 0.00000 0.00442 0.00442 2.06332 R18 2.79543 0.00191 0.00000 0.01123 0.01117 2.80660 R19 2.08209 -0.00228 0.00000 -0.00484 -0.00484 2.07725 R20 2.63913 -0.00068 0.00000 0.00101 0.00110 2.64024 R21 2.07505 0.00180 0.00000 0.00312 0.00312 2.07817 R22 2.30563 0.00101 0.00000 0.00056 0.00056 2.30620 R23 2.65571 0.00129 0.00000 0.00537 0.00526 2.66097 R24 2.30681 0.00045 0.00000 -0.00049 -0.00049 2.30632 R25 2.66780 0.00150 0.00000 -0.00204 -0.00229 2.66551 A1 1.98798 -0.00305 0.00000 -0.00762 -0.00739 1.98060 A2 1.92542 -0.00012 0.00000 -0.00072 -0.00079 1.92463 A3 1.87704 0.00091 0.00000 -0.00385 -0.00392 1.87312 A4 1.90522 0.00216 0.00000 0.01384 0.01385 1.91907 A5 1.90709 0.00095 0.00000 0.00091 0.00072 1.90781 A6 1.85628 -0.00074 0.00000 -0.00260 -0.00259 1.85369 A7 1.75302 0.00213 0.00000 -0.00830 -0.00835 1.74468 A8 2.01302 -0.00062 0.00000 0.00462 0.00424 2.01725 A9 2.08920 -0.00230 0.00000 -0.00264 -0.00313 2.08607 A10 1.73167 -0.00002 0.00000 -0.01582 -0.01563 1.71604 A11 1.65619 -0.00259 0.00000 -0.02491 -0.02489 1.63130 A12 2.07752 0.00322 0.00000 0.02168 0.02121 2.09872 A13 1.71571 -0.00100 0.00000 0.01912 0.01909 1.73480 A14 2.03016 0.00013 0.00000 -0.00409 -0.00478 2.02538 A15 2.09278 0.00207 0.00000 0.00051 -0.00019 2.09259 A16 1.67464 0.00014 0.00000 0.01644 0.01661 1.69125 A17 1.57891 0.00237 0.00000 0.02478 0.02480 1.60371 A18 2.12332 -0.00267 0.00000 -0.01403 -0.01475 2.10857 A19 1.97851 0.00249 0.00000 0.00421 0.00452 1.98303 A20 1.91812 -0.00093 0.00000 0.00412 0.00405 1.92217 A21 1.90341 0.00037 0.00000 0.00139 0.00126 1.90467 A22 1.92127 -0.00051 0.00000 0.00055 0.00043 1.92170 A23 1.87805 -0.00173 0.00000 -0.00681 -0.00692 1.87113 A24 1.86023 0.00017 0.00000 -0.00422 -0.00418 1.85605 A25 1.62808 0.00083 0.00000 -0.04156 -0.04113 1.58694 A26 1.89274 -0.00066 0.00000 -0.01265 -0.01276 1.87998 A27 1.76916 -0.00119 0.00000 -0.01714 -0.01689 1.75226 A28 2.18133 -0.00090 0.00000 0.01305 0.01169 2.19302 A29 2.06619 0.00024 0.00000 0.02382 0.02254 2.08872 A30 1.85368 0.00121 0.00000 0.00976 0.00933 1.86301 A31 1.85662 0.00089 0.00000 0.01416 0.01398 1.87059 A32 1.51362 -0.00130 0.00000 0.02655 0.02667 1.54030 A33 1.72710 0.00161 0.00000 0.00309 0.00322 1.73032 A34 2.20634 0.00098 0.00000 -0.00195 -0.00265 2.20369 A35 1.88012 -0.00163 0.00000 -0.00857 -0.00864 1.87148 A36 2.12011 0.00030 0.00000 -0.00861 -0.00905 2.11106 A37 2.11593 -0.00303 0.00000 -0.00740 -0.00756 2.10837 A38 2.06132 0.00294 0.00000 0.00059 0.00082 2.06214 A39 2.09654 0.00010 0.00000 0.00496 0.00478 2.10133 A40 2.06347 -0.00265 0.00000 -0.00114 -0.00094 2.06253 A41 2.10193 0.00264 0.00000 0.00606 0.00596 2.10790 A42 2.10471 -0.00007 0.00000 -0.00521 -0.00532 2.09939 A43 2.34519 0.00064 0.00000 0.00608 0.00597 2.35115 A44 1.90615 -0.00048 0.00000 -0.00221 -0.00205 1.90411 A45 2.03182 -0.00015 0.00000 -0.00380 -0.00391 2.02791 A46 2.36089 -0.00040 0.00000 -0.00483 -0.00474 2.35615 A47 1.89879 0.00106 0.00000 0.00385 0.00365 1.90244 A48 2.02344 -0.00066 0.00000 0.00106 0.00115 2.02459 A49 1.88487 -0.00012 0.00000 -0.00082 -0.00118 1.88369 D1 -1.20150 0.00106 0.00000 0.03154 0.03141 -1.17008 D2 -3.04305 0.00012 0.00000 0.05279 0.05259 -2.99046 D3 0.57572 -0.00142 0.00000 -0.00411 -0.00415 0.57157 D4 0.94801 0.00158 0.00000 0.04363 0.04360 0.99161 D5 -0.89355 0.00065 0.00000 0.06487 0.06478 -0.82877 D6 2.72523 -0.00089 0.00000 0.00797 0.00804 2.73327 D7 2.96556 0.00115 0.00000 0.03799 0.03792 3.00348 D8 1.12400 0.00021 0.00000 0.05923 0.05910 1.18310 D9 -1.54041 -0.00133 0.00000 0.00233 0.00236 -1.53805 D10 -0.00214 -0.00086 0.00000 0.00183 0.00180 -0.00033 D11 2.15595 -0.00043 0.00000 0.00872 0.00878 2.16472 D12 -2.09394 -0.00054 0.00000 0.00677 0.00677 -2.08717 D13 -2.16261 -0.00018 0.00000 -0.00238 -0.00245 -2.16505 D14 -0.00452 0.00025 0.00000 0.00451 0.00453 0.00000 D15 2.02877 0.00014 0.00000 0.00256 0.00252 2.03129 D16 2.09719 -0.00103 0.00000 -0.00750 -0.00755 2.08965 D17 -2.02791 -0.00060 0.00000 -0.00061 -0.00057 -2.02848 D18 0.00539 -0.00071 0.00000 -0.00256 -0.00258 0.00281 D19 -2.94716 -0.00055 0.00000 -0.01077 -0.01073 -2.95790 D20 1.09077 0.00028 0.00000 -0.00127 -0.00132 1.08945 D21 -0.85599 -0.00031 0.00000 -0.00020 -0.00013 -0.85613 D22 -0.88623 -0.00061 0.00000 -0.01291 -0.01300 -0.89923 D23 -3.13148 0.00022 0.00000 -0.00341 -0.00359 -3.13507 D24 1.20494 -0.00037 0.00000 -0.00234 -0.00241 1.20254 D25 1.21667 0.00208 0.00000 0.00042 0.00045 1.21712 D26 -1.02858 0.00292 0.00000 0.00992 0.00986 -1.01871 D27 -2.97534 0.00233 0.00000 0.01100 0.01105 -2.96429 D28 -0.60793 -0.00070 0.00000 0.00490 0.00488 -0.60304 D29 2.70563 -0.00017 0.00000 0.00732 0.00736 2.71299 D30 1.22405 -0.00034 0.00000 -0.02078 -0.02063 1.20342 D31 -1.74557 0.00019 0.00000 -0.01836 -0.01816 -1.76373 D32 3.02835 -0.00119 0.00000 -0.04915 -0.04954 2.97881 D33 0.05872 -0.00066 0.00000 -0.04673 -0.04706 0.01166 D34 1.10991 0.00042 0.00000 0.02492 0.02503 1.13494 D35 -1.04644 0.00021 0.00000 0.01606 0.01607 -1.03037 D36 -3.06707 0.00125 0.00000 0.02460 0.02464 -3.04242 D37 2.87091 0.00007 0.00000 0.05286 0.05299 2.92390 D38 0.71455 -0.00013 0.00000 0.04400 0.04403 0.75859 D39 -1.30607 0.00090 0.00000 0.05254 0.05261 -1.25347 D40 -0.55442 -0.00218 0.00000 -0.01551 -0.01546 -0.56988 D41 -2.71078 -0.00239 0.00000 -0.02436 -0.02442 -2.73519 D42 1.55179 -0.00135 0.00000 -0.01583 -0.01585 1.53594 D43 -1.05650 0.00028 0.00000 0.00202 0.00199 -1.05451 D44 3.00874 -0.00046 0.00000 -0.00668 -0.00686 3.00188 D45 0.89063 -0.00062 0.00000 -0.00202 -0.00208 0.88855 D46 -3.11174 0.00031 0.00000 -0.00110 -0.00098 -3.11271 D47 0.95351 -0.00043 0.00000 -0.00980 -0.00983 0.94368 D48 -1.16460 -0.00059 0.00000 -0.00514 -0.00505 -1.16965 D49 1.04377 0.00269 0.00000 0.00866 0.00879 1.05256 D50 -1.17417 0.00195 0.00000 -0.00004 -0.00007 -1.17423 D51 2.99091 0.00180 0.00000 0.00462 0.00471 2.99562 D52 -2.71585 0.00042 0.00000 0.00364 0.00358 -2.71227 D53 0.57244 0.00028 0.00000 0.01759 0.01755 0.58998 D54 1.82442 -0.00004 0.00000 -0.03307 -0.03318 1.79124 D55 -1.17047 -0.00017 0.00000 -0.01913 -0.01922 -1.18969 D56 0.12651 -0.00144 0.00000 -0.06665 -0.06637 0.06014 D57 -2.86839 -0.00158 0.00000 -0.05270 -0.05240 -2.92079 D58 -0.01780 0.00222 0.00000 0.00132 0.00123 -0.01657 D59 1.69624 0.00162 0.00000 0.04637 0.04625 1.74250 D60 -1.85603 0.00069 0.00000 -0.00462 -0.00466 -1.86068 D61 -1.90068 0.00218 0.00000 0.06055 0.06066 -1.84002 D62 -0.18663 0.00158 0.00000 0.10561 0.10568 -0.08095 D63 2.54428 0.00065 0.00000 0.05461 0.05477 2.59905 D64 1.87165 0.00113 0.00000 -0.01901 -0.01908 1.85256 D65 -2.69749 0.00053 0.00000 0.02604 0.02594 -2.67155 D66 0.03342 -0.00040 0.00000 -0.02495 -0.02497 0.00845 D67 -1.18243 -0.00048 0.00000 -0.00244 -0.00241 -1.18484 D68 1.96679 -0.00086 0.00000 -0.01565 -0.01565 1.95114 D69 0.56425 -0.00013 0.00000 -0.05417 -0.05453 0.50972 D70 -2.56971 -0.00052 0.00000 -0.06738 -0.06778 -2.63749 D71 3.12441 0.00031 0.00000 0.01498 0.01523 3.13964 D72 -0.00955 -0.00007 0.00000 0.00177 0.00199 -0.00757 D73 1.15362 -0.00034 0.00000 0.03465 0.03473 1.18835 D74 -1.97516 -0.00042 0.00000 0.02594 0.02609 -1.94907 D75 3.08199 0.00080 0.00000 0.04884 0.04871 3.13070 D76 -0.04678 0.00073 0.00000 0.04013 0.04006 -0.00672 D77 -0.44583 0.00015 0.00000 0.00277 0.00286 -0.44297 D78 2.70858 0.00008 0.00000 -0.00593 -0.00578 2.70280 D79 0.02491 0.00004 0.00000 -0.01513 -0.01518 0.00973 D80 2.99426 -0.00020 0.00000 -0.01640 -0.01649 2.97777 D81 -2.97167 0.00019 0.00000 -0.00027 -0.00020 -2.97187 D82 -0.00233 -0.00006 0.00000 -0.00154 -0.00151 -0.00384 D83 -0.01955 0.00051 0.00000 0.02305 0.02291 0.00336 D84 3.12813 0.00020 0.00000 0.01246 0.01238 3.14051 D85 0.04037 -0.00072 0.00000 -0.03849 -0.03844 0.00193 D86 -3.09119 -0.00078 0.00000 -0.04525 -0.04519 -3.13638 Item Value Threshold Converged? Maximum Force 0.021421 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.092469 0.001800 NO RMS Displacement 0.021044 0.001200 NO Predicted change in Energy=-2.005217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986402 0.746494 1.441154 2 6 0 -1.388865 1.338439 0.134300 3 6 0 -1.391958 -1.374499 0.142456 4 6 0 -0.988468 -0.776659 1.443804 5 1 0 0.025190 1.129250 1.747047 6 1 0 -1.711873 1.121172 2.216541 7 1 0 0.021205 -1.164468 1.750776 8 1 0 -1.718061 -1.143399 2.219442 9 6 0 0.270467 0.726515 -1.076697 10 1 0 -0.060569 1.377624 -1.890547 11 6 0 0.283736 -0.682995 -1.105604 12 1 0 -0.097414 -1.316075 -1.909403 13 1 0 -1.205743 -2.454144 0.027697 14 1 0 -1.257546 2.429827 0.045272 15 6 0 -2.320092 -0.722421 -0.661705 16 1 0 -2.926200 -1.281418 -1.388661 17 6 0 -2.324770 0.674725 -0.663173 18 1 0 -2.932755 1.226534 -1.394775 19 6 0 1.407000 1.149025 -0.209142 20 6 0 1.413867 -1.129856 -0.251850 21 8 0 1.855109 2.223881 0.155861 22 8 0 1.869673 -2.212477 0.079318 23 8 0 2.070336 0.003653 0.271401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490048 0.000000 3 C 2.519862 2.712952 0.000000 4 C 1.523156 2.519674 1.487859 0.000000 5 H 1.124007 2.155056 3.294205 2.179896 0.000000 6 H 1.126018 2.118317 3.260759 2.173062 1.799410 7 H 2.182410 3.296337 2.151241 1.124307 2.293725 8 H 2.170887 3.258175 2.115094 1.126241 2.902932 9 C 2.814195 2.143443 2.943510 3.193333 2.862846 10 H 3.515071 2.421964 3.671495 4.076742 3.647072 11 C 3.184754 2.901922 2.200859 2.850747 3.389498 12 H 4.033698 3.590405 2.426805 3.511260 4.400486 13 H 3.505717 3.798497 1.101580 2.206020 4.160779 14 H 2.203547 1.102860 3.807941 3.508540 2.496588 15 C 2.891099 2.397488 1.390437 2.491854 3.838114 16 H 3.985360 3.398008 2.169535 3.468782 4.935047 17 C 2.494909 1.397282 2.391338 2.886446 3.396773 18 H 3.472927 2.175820 3.391535 3.981277 4.316243 19 C 2.934941 2.823241 3.784965 3.489807 2.395092 20 C 3.485432 3.754584 2.843937 2.961622 3.320779 21 O 3.450917 3.362713 4.846850 4.329892 2.660581 22 O 4.332121 4.819761 3.368149 3.477408 4.165403 23 O 3.356155 3.710326 3.728728 3.367447 2.761724 6 7 8 9 10 6 H 0.000000 7 H 2.905968 0.000000 8 H 2.264581 1.801426 0.000000 9 C 3.864045 3.410653 4.279644 0.000000 10 H 4.434043 4.441639 5.098514 1.093563 0.000000 11 C 4.274824 2.908547 3.908336 1.409869 2.231778 12 H 5.056685 3.665238 4.438882 2.236272 2.694017 13 H 4.222569 2.477432 2.604663 3.676340 4.435485 14 H 2.575539 4.178865 4.207973 2.548512 2.507445 15 C 3.471752 3.390744 2.973327 2.997103 3.320494 16 H 4.499390 4.307777 3.807500 3.787848 3.941349 17 C 2.977870 3.835803 3.461667 2.628487 2.669667 18 H 3.813562 4.933282 4.489391 3.257580 2.918573 19 C 3.951212 3.333760 4.573754 1.490930 2.243465 20 C 4.574968 2.439511 3.989541 2.331062 3.338674 21 O 4.264472 4.169876 5.325831 2.504475 2.928098 22 O 5.339327 2.703503 4.312180 3.539986 4.527143 23 O 4.397445 2.784241 4.411637 2.362081 3.332052 11 12 13 14 15 11 C 0.000000 12 H 1.091861 0.000000 13 H 2.576798 2.505185 0.000000 14 H 3.659198 4.381603 4.884278 0.000000 15 C 2.641688 2.617149 2.171615 3.400807 0.000000 16 H 3.277486 2.876526 2.518199 4.314384 1.099231 17 C 2.973795 3.236895 3.394016 2.172842 1.397155 18 H 3.751764 3.843027 4.307364 2.515547 2.170524 19 C 2.328446 3.351249 4.457056 2.967320 4.195036 20 C 1.485186 2.250807 2.948600 4.460502 3.778417 21 O 3.537009 4.539708 5.591883 3.121420 5.175075 22 O 2.501710 2.937343 3.085329 5.597468 4.508161 23 O 2.357874 3.346152 4.102786 4.124592 4.546837 16 17 18 19 20 16 H 0.000000 17 C 2.171301 0.000000 18 H 2.507968 1.099718 0.000000 19 C 5.106362 3.789091 4.499467 0.000000 20 C 4.489041 4.171704 5.074641 2.279292 0.000000 21 O 6.126465 4.532338 5.130576 1.220387 3.407121 22 O 5.101199 5.145929 6.087944 3.405432 1.220450 23 O 5.419648 4.543207 5.413179 1.408124 1.410527 21 22 23 21 O 0.000000 22 O 4.437041 0.000000 23 O 2.233625 2.233471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952250 0.785834 1.425863 2 6 0 -1.347450 1.366516 0.111760 3 6 0 -1.397632 -1.345584 0.157638 4 6 0 -0.980758 -0.736869 1.449693 5 1 0 0.066553 1.155140 1.724267 6 1 0 -1.669278 1.183790 2.197498 7 1 0 0.022748 -1.137890 1.759892 8 1 0 -1.714781 -1.080073 2.231895 9 6 0 0.298149 0.709090 -1.094118 10 1 0 -0.023446 1.354513 -1.916239 11 6 0 0.286873 -0.700703 -1.103454 12 1 0 -0.107105 -1.338140 -1.897567 13 1 0 -1.230464 -2.429792 0.057506 14 1 0 -1.197410 2.454116 0.007290 15 6 0 -2.316194 -0.688670 -0.653548 16 1 0 -2.933628 -1.247064 -1.371379 17 6 0 -2.296615 0.708191 -0.674429 18 1 0 -2.896648 1.260297 -1.412346 19 6 0 1.443887 1.123752 -0.234925 20 6 0 1.411082 -1.155277 -0.245960 21 8 0 1.911451 2.195607 0.114152 22 8 0 1.848799 -2.240967 0.099262 23 8 0 2.088365 -0.026213 0.260093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204846 0.8804662 0.6750202 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 470.5256763104 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.008910 0.000348 -0.012101 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) = -0.502209964493E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000135904 -0.000972404 0.000257344 2 6 -0.002632878 -0.000451871 -0.000670212 3 6 0.002678193 -0.000406433 -0.000010752 4 6 0.000349895 0.000614443 0.000830412 5 1 -0.000116338 0.000043822 0.000191945 6 1 -0.000097671 -0.000362568 0.000038637 7 1 0.000010577 0.000347112 -0.000012223 8 1 0.000093496 0.000016480 0.000178674 9 6 0.002057069 -0.000232814 -0.001738980 10 1 -0.001143099 0.000020521 0.000516274 11 6 -0.001778137 -0.000412542 0.000678195 12 1 0.000798002 0.000050686 -0.000330785 13 1 -0.000586993 -0.000472436 0.000312883 14 1 0.000576301 -0.000342608 -0.000546274 15 6 -0.001715893 0.001320303 -0.000861285 16 1 0.000023187 -0.000011252 -0.000463925 17 6 0.001193048 0.001155788 0.000628500 18 1 0.000047725 0.000070121 0.000356954 19 6 -0.000593855 0.000190322 0.000404196 20 6 -0.000091985 0.000112645 0.000174412 21 8 0.000425652 0.000235778 -0.000315713 22 8 0.000319653 -0.000420218 -0.000139792 23 8 0.000048147 -0.000092876 0.000521512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678193 RMS 0.000787520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230487 RMS 0.000321365 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 11 12 13 14 23 24 25 26 27 28 29 30 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 --- -0.09269 0.00184 0.00242 0.00475 0.00779 Eigenvalues --- 0.01266 0.01861 0.02029 0.02151 0.02245 Eigenvalues --- 0.02616 0.03077 0.03289 0.03613 0.03906 Eigenvalues --- 0.04097 0.04730 0.05015 0.05039 0.05351 Eigenvalues --- 0.06570 0.06892 0.07417 0.07595 0.08238 Eigenvalues --- 0.08676 0.08940 0.09567 0.09742 0.10410 Eigenvalues --- 0.11844 0.13017 0.13245 0.14945 0.15323 Eigenvalues --- 0.15775 0.20385 0.22430 0.24947 0.25065 Eigenvalues --- 0.28103 0.29691 0.31203 0.31216 0.31244 Eigenvalues --- 0.31348 0.31387 0.31731 0.33173 0.33421 Eigenvalues --- 0.33556 0.33868 0.33964 0.34004 0.35577 Eigenvalues --- 0.36839 0.43432 0.44451 0.47342 0.54529 Eigenvalues --- 0.58160 0.94921 1.00425 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 D63 1 0.56466 0.53236 -0.16292 -0.15688 0.14705 R11 R7 D78 D70 D28 1 -0.14355 -0.13879 0.13797 -0.12668 0.12117 RFO step: Lambda0=2.140815053D-09 Lambda=-1.02427741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03054753 RMS(Int)= 0.00091453 Iteration 2 RMS(Cart)= 0.00083019 RMS(Int)= 0.00051000 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00051000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81578 0.00086 0.00000 0.00007 0.00003 2.81581 R2 2.87835 -0.00089 0.00000 -0.00609 -0.00585 2.87250 R3 2.12406 -0.00004 0.00000 0.00048 0.00048 2.12454 R4 2.12787 -0.00003 0.00000 0.00090 0.00090 2.12877 R5 4.05052 0.00051 0.00000 0.13315 0.13299 4.18351 R6 2.08410 -0.00023 0.00000 -0.00420 -0.00420 2.07990 R7 2.64048 -0.00182 0.00000 -0.02245 -0.02234 2.61814 R8 2.81165 0.00073 0.00000 0.01184 0.01207 2.82371 R9 4.15902 -0.00042 0.00000 -0.15446 -0.15459 4.00443 R10 2.08168 0.00033 0.00000 0.00501 0.00501 2.08669 R11 2.62754 0.00223 0.00000 0.02971 0.02982 2.65736 R12 2.12463 -0.00011 0.00000 -0.00176 -0.00176 2.12288 R13 2.12829 0.00006 0.00000 0.00034 0.00034 2.12863 R14 2.06653 -0.00003 0.00000 -0.00472 -0.00472 2.06181 R15 2.66427 0.00007 0.00000 0.00101 0.00107 2.66533 R16 2.81745 0.00021 0.00000 -0.01192 -0.01164 2.80581 R17 2.06332 -0.00006 0.00000 0.00333 0.00333 2.06665 R18 2.80660 0.00032 0.00000 0.01487 0.01489 2.82148 R19 2.07725 0.00030 0.00000 0.00284 0.00284 2.08009 R20 2.64024 -0.00013 0.00000 -0.00140 -0.00117 2.63907 R21 2.07817 -0.00023 0.00000 -0.00194 -0.00194 2.07623 R22 2.30620 0.00027 0.00000 0.00125 0.00125 2.30745 R23 2.66097 0.00038 0.00000 0.00789 0.00755 2.66852 R24 2.30632 0.00045 0.00000 0.00106 0.00106 2.30738 R25 2.66551 0.00022 0.00000 -0.00441 -0.00492 2.66059 A1 1.98060 0.00034 0.00000 0.00217 0.00250 1.98310 A2 1.92463 0.00005 0.00000 -0.00022 -0.00028 1.92435 A3 1.87312 -0.00004 0.00000 0.00020 0.00003 1.87315 A4 1.91907 -0.00025 0.00000 0.00319 0.00307 1.92214 A5 1.90781 -0.00017 0.00000 -0.00914 -0.00923 1.89859 A6 1.85369 0.00006 0.00000 0.00369 0.00375 1.85744 A7 1.74468 -0.00018 0.00000 -0.01603 -0.01578 1.72890 A8 2.01725 0.00010 0.00000 0.01488 0.01402 2.03128 A9 2.08607 0.00034 0.00000 0.00982 0.00884 2.09492 A10 1.71604 -0.00017 0.00000 -0.03207 -0.03201 1.68403 A11 1.63130 0.00014 0.00000 -0.02549 -0.02524 1.60606 A12 2.09872 -0.00035 0.00000 0.00651 0.00523 2.10395 A13 1.73480 0.00028 0.00000 0.02394 0.02424 1.75904 A14 2.02538 0.00000 0.00000 -0.00789 -0.00928 2.01610 A15 2.09259 -0.00024 0.00000 -0.01067 -0.01194 2.08064 A16 1.69125 0.00007 0.00000 0.02797 0.02809 1.71934 A17 1.60371 -0.00013 0.00000 0.03260 0.03283 1.63655 A18 2.10857 0.00016 0.00000 -0.01174 -0.01327 2.09529 A19 1.98303 -0.00033 0.00000 -0.00516 -0.00452 1.97851 A20 1.92217 0.00004 0.00000 -0.00562 -0.00573 1.91644 A21 1.90467 -0.00010 0.00000 -0.00018 -0.00043 1.90425 A22 1.92170 0.00017 0.00000 0.00605 0.00576 1.92746 A23 1.87113 0.00029 0.00000 0.00758 0.00745 1.87858 A24 1.85605 -0.00004 0.00000 -0.00220 -0.00214 1.85392 A25 1.58694 -0.00030 0.00000 -0.05960 -0.05871 1.52824 A26 1.87998 -0.00006 0.00000 -0.01120 -0.01157 1.86841 A27 1.75226 0.00004 0.00000 -0.02636 -0.02594 1.72632 A28 2.19302 0.00010 0.00000 0.01472 0.01217 2.20519 A29 2.08872 0.00014 0.00000 0.03219 0.02953 2.11825 A30 1.86301 -0.00004 0.00000 0.00928 0.00871 1.87172 A31 1.87059 -0.00002 0.00000 0.01146 0.01108 1.88167 A32 1.54030 0.00034 0.00000 0.06628 0.06694 1.60723 A33 1.73032 -0.00013 0.00000 0.00469 0.00502 1.73533 A34 2.20369 -0.00012 0.00000 -0.01350 -0.01584 2.18785 A35 1.87148 0.00011 0.00000 -0.00905 -0.00927 1.86222 A36 2.11106 -0.00010 0.00000 -0.01882 -0.02078 2.09028 A37 2.10837 0.00030 0.00000 -0.00059 -0.00088 2.10749 A38 2.06214 -0.00038 0.00000 -0.00306 -0.00266 2.05948 A39 2.10133 0.00007 0.00000 0.00060 0.00030 2.10163 A40 2.06253 0.00026 0.00000 -0.00155 -0.00111 2.06142 A41 2.10790 -0.00031 0.00000 -0.00278 -0.00304 2.10486 A42 2.09939 0.00006 0.00000 0.00628 0.00605 2.10544 A43 2.35115 0.00001 0.00000 0.00597 0.00566 2.35681 A44 1.90411 0.00003 0.00000 -0.00127 -0.00097 1.90314 A45 2.02791 -0.00004 0.00000 -0.00458 -0.00488 2.02303 A46 2.35615 -0.00002 0.00000 -0.00677 -0.00684 2.34931 A47 1.90244 -0.00006 0.00000 0.00163 0.00155 1.90400 A48 2.02459 0.00008 0.00000 0.00521 0.00515 2.02974 A49 1.88369 -0.00004 0.00000 -0.00038 -0.00089 1.88281 D1 -1.17008 0.00007 0.00000 0.04697 0.04684 -1.12325 D2 -2.99046 0.00033 0.00000 0.08795 0.08811 -2.90235 D3 0.57157 0.00021 0.00000 0.00986 0.00977 0.58134 D4 0.99161 0.00003 0.00000 0.05259 0.05251 1.04413 D5 -0.82877 0.00029 0.00000 0.09357 0.09379 -0.73497 D6 2.73327 0.00018 0.00000 0.01547 0.01545 2.74872 D7 3.00348 0.00010 0.00000 0.05696 0.05684 3.06031 D8 1.18310 0.00036 0.00000 0.09794 0.09812 1.28121 D9 -1.53805 0.00025 0.00000 0.01985 0.01977 -1.51828 D10 -0.00033 0.00009 0.00000 -0.00250 -0.00239 -0.00273 D11 2.16472 0.00011 0.00000 -0.00270 -0.00255 2.16217 D12 -2.08717 0.00002 0.00000 -0.00865 -0.00861 -2.09579 D13 -2.16505 -0.00003 0.00000 -0.00625 -0.00624 -2.17130 D14 0.00000 -0.00002 0.00000 -0.00644 -0.00640 -0.00640 D15 2.03129 -0.00011 0.00000 -0.01240 -0.01246 2.01883 D16 2.08965 0.00015 0.00000 -0.00724 -0.00718 2.08247 D17 -2.02848 0.00016 0.00000 -0.00744 -0.00733 -2.03582 D18 0.00281 0.00007 0.00000 -0.01339 -0.01340 -0.01059 D19 -2.95790 -0.00006 0.00000 -0.02897 -0.02922 -2.98712 D20 1.08945 -0.00003 0.00000 -0.01695 -0.01702 1.07244 D21 -0.85613 0.00002 0.00000 -0.01257 -0.01255 -0.86868 D22 -0.89923 -0.00005 0.00000 -0.02640 -0.02664 -0.92587 D23 -3.13507 -0.00001 0.00000 -0.01437 -0.01443 3.13368 D24 1.20254 0.00003 0.00000 -0.01000 -0.00997 1.19257 D25 1.21712 -0.00041 0.00000 -0.03015 -0.03019 1.18693 D26 -1.01871 -0.00037 0.00000 -0.01812 -0.01799 -1.03670 D27 -2.96429 -0.00033 0.00000 -0.01375 -0.01353 -2.97782 D28 -0.60304 0.00005 0.00000 0.00850 0.00857 -0.59447 D29 2.71299 -0.00004 0.00000 -0.00482 -0.00481 2.70818 D30 1.20342 -0.00002 0.00000 -0.02346 -0.02333 1.18009 D31 -1.76373 -0.00010 0.00000 -0.03679 -0.03671 -1.80044 D32 2.97881 -0.00019 0.00000 -0.07536 -0.07524 2.90358 D33 0.01166 -0.00028 0.00000 -0.08868 -0.08862 -0.07696 D34 1.13494 0.00010 0.00000 0.04362 0.04372 1.17866 D35 -1.03037 0.00016 0.00000 0.05013 0.05015 -0.98022 D36 -3.04242 -0.00003 0.00000 0.04544 0.04552 -2.99690 D37 2.92390 0.00033 0.00000 0.08637 0.08636 3.01026 D38 0.75859 0.00039 0.00000 0.09288 0.09279 0.85138 D39 -1.25347 0.00020 0.00000 0.08819 0.08816 -1.16530 D40 -0.56988 0.00015 0.00000 -0.00663 -0.00644 -0.57632 D41 -2.73519 0.00021 0.00000 -0.00011 -0.00001 -2.73520 D42 1.53594 0.00001 0.00000 -0.00481 -0.00464 1.53130 D43 -1.05451 0.00000 0.00000 -0.01573 -0.01568 -1.07019 D44 3.00188 0.00001 0.00000 -0.02792 -0.02827 2.97361 D45 0.88855 0.00006 0.00000 -0.02035 -0.02047 0.86808 D46 -3.11271 -0.00008 0.00000 -0.01994 -0.01967 -3.13239 D47 0.94368 -0.00007 0.00000 -0.03214 -0.03227 0.91141 D48 -1.16965 -0.00002 0.00000 -0.02456 -0.02446 -1.19412 D49 1.05256 -0.00023 0.00000 -0.01646 -0.01625 1.03631 D50 -1.17423 -0.00022 0.00000 -0.02865 -0.02885 -1.20308 D51 2.99562 -0.00017 0.00000 -0.02108 -0.02104 2.97458 D52 -2.71227 -0.00005 0.00000 0.00378 0.00363 -2.70864 D53 0.58998 0.00008 0.00000 0.02512 0.02491 0.61490 D54 1.79124 -0.00026 0.00000 -0.04181 -0.04191 1.74934 D55 -1.18969 -0.00014 0.00000 -0.02047 -0.02063 -1.21032 D56 0.06014 -0.00028 0.00000 -0.09292 -0.09261 -0.03247 D57 -2.92079 -0.00015 0.00000 -0.07158 -0.07133 -2.99212 D58 -0.01657 -0.00022 0.00000 0.01005 0.01002 -0.00656 D59 1.74250 0.00016 0.00000 0.10069 0.10019 1.84269 D60 -1.86068 -0.00011 0.00000 0.00378 0.00371 -1.85697 D61 -1.84002 0.00019 0.00000 0.09120 0.09138 -1.74864 D62 -0.08095 0.00057 0.00000 0.18184 0.18155 0.10060 D63 2.59905 0.00029 0.00000 0.08493 0.08508 2.68413 D64 1.85256 -0.00022 0.00000 -0.02036 -0.02029 1.83227 D65 -2.67155 0.00016 0.00000 0.07029 0.06988 -2.60167 D66 0.00845 -0.00011 0.00000 -0.02662 -0.02660 -0.01815 D67 -1.18484 -0.00016 0.00000 -0.04754 -0.04755 -1.23238 D68 1.95114 -0.00002 0.00000 -0.01864 -0.01879 1.93235 D69 0.50972 -0.00046 0.00000 -0.12532 -0.12615 0.38357 D70 -2.63749 -0.00032 0.00000 -0.09641 -0.09739 -2.73489 D71 3.13964 -0.00009 0.00000 -0.02774 -0.02731 3.11233 D72 -0.00757 0.00005 0.00000 0.00116 0.00144 -0.00612 D73 1.18835 0.00024 0.00000 0.05570 0.05582 1.24417 D74 -1.94907 0.00018 0.00000 0.03213 0.03235 -1.91673 D75 3.13070 0.00020 0.00000 0.06736 0.06708 -3.08540 D76 -0.00672 0.00014 0.00000 0.04380 0.04361 0.03689 D77 -0.44297 -0.00007 0.00000 -0.02184 -0.02159 -0.46456 D78 2.70280 -0.00013 0.00000 -0.04540 -0.04507 2.65773 D79 0.00973 -0.00010 0.00000 -0.02721 -0.02723 -0.01749 D80 2.97777 -0.00006 0.00000 -0.01489 -0.01478 2.96298 D81 -2.97187 -0.00001 0.00000 -0.00585 -0.00591 -2.97778 D82 -0.00384 0.00004 0.00000 0.00647 0.00654 0.00270 D83 0.00336 0.00004 0.00000 0.02619 0.02597 0.02934 D84 3.14051 0.00015 0.00000 0.04912 0.04860 -3.09408 D85 0.00193 -0.00011 0.00000 -0.04283 -0.04262 -0.04070 D86 -3.13638 -0.00015 0.00000 -0.06134 -0.06123 3.08557 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.092894 0.001800 NO RMS Displacement 0.030472 0.001200 NO Predicted change in Energy=-6.560912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005630 0.753626 1.453969 2 6 0 -1.421035 1.356905 0.156364 3 6 0 -1.349531 -1.351482 0.114252 4 6 0 -0.962438 -0.765679 1.433253 5 1 0 -0.009061 1.164721 1.773045 6 1 0 -1.750467 1.084708 2.231525 7 1 0 0.059224 -1.121549 1.735810 8 1 0 -1.676813 -1.165406 2.207017 9 6 0 0.280031 0.694837 -1.096251 10 1 0 -0.108519 1.342100 -1.883971 11 6 0 0.271627 -0.715569 -1.093164 12 1 0 -0.048257 -1.348304 -1.925827 13 1 0 -1.206958 -2.442231 0.018025 14 1 0 -1.246919 2.437584 0.041408 15 6 0 -2.313234 -0.695191 -0.671879 16 1 0 -2.911734 -1.251536 -1.409372 17 6 0 -2.335205 0.701030 -0.652100 18 1 0 -2.950746 1.261452 -1.369150 19 6 0 1.395376 1.130217 -0.218187 20 6 0 1.407160 -1.149423 -0.226228 21 8 0 1.864316 2.207995 0.112645 22 8 0 1.885421 -2.229306 0.083593 23 8 0 2.039258 -0.010773 0.308733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490062 0.000000 3 C 2.518847 2.709658 0.000000 4 C 1.520061 2.519151 1.494245 0.000000 5 H 1.124258 2.155055 3.298443 2.179640 0.000000 6 H 1.126495 2.118705 3.252478 2.163830 1.802526 7 H 2.174771 3.290676 2.160304 1.123378 2.287593 8 H 2.168007 3.260775 2.126359 1.126421 2.898141 9 C 2.856571 2.213820 2.882396 3.174150 2.921853 10 H 3.506130 2.426084 3.576085 4.021926 3.662666 11 C 3.205901 2.953231 2.119055 2.812154 3.439394 12 H 4.093616 3.679428 2.419762 3.529674 4.471967 13 H 3.509412 3.807676 1.104228 2.207597 4.186305 14 H 2.211167 1.100636 3.791155 3.504149 2.480129 15 C 2.885850 2.386023 1.406216 2.502239 3.840070 16 H 3.981536 3.387872 2.184468 3.480852 4.938784 17 C 2.491197 1.385458 2.402426 2.895587 3.392238 18 H 3.465741 2.162480 3.404672 3.989498 4.305375 19 C 2.950043 2.850236 3.715354 3.446877 2.436932 20 C 3.502315 3.798255 2.784977 2.918241 3.370168 21 O 3.485818 3.394083 4.795695 4.310137 2.711990 22 O 4.374242 4.878407 3.352079 3.474779 4.238246 23 O 3.341738 3.723894 3.649550 3.293115 2.778778 6 7 8 9 10 6 H 0.000000 7 H 2.896254 0.000000 8 H 2.251452 1.799385 0.000000 9 C 3.917782 3.371733 4.266300 0.000000 10 H 4.438418 4.381840 5.048100 1.091065 0.000000 11 C 4.287589 2.865838 3.858752 1.410434 2.236937 12 H 5.108879 3.670226 4.445902 2.229438 2.691404 13 H 4.199319 2.509623 2.577350 3.646085 4.375535 14 H 2.623061 4.152642 4.225660 2.581281 2.490608 15 C 3.451739 3.406950 2.985661 2.972758 3.237359 16 H 4.479142 4.328471 3.822397 3.751503 3.848402 17 C 2.967225 3.841510 3.477299 2.652690 2.624234 18 H 3.799575 4.937549 4.505720 3.291420 2.889602 19 C 3.987416 3.267087 4.537603 1.484772 2.254204 20 C 4.582848 2.380609 3.928336 2.329947 3.354561 21 O 4.337981 4.120544 5.320322 2.502207 2.937403 22 O 5.368052 2.700360 4.281393 3.538350 4.538947 23 O 4.388533 2.681586 4.329647 2.359396 3.354276 11 12 13 14 15 11 C 0.000000 12 H 1.093622 0.000000 13 H 2.530280 2.513528 0.000000 14 H 3.679078 4.431676 4.880034 0.000000 15 C 2.619047 2.670031 2.179899 3.385275 0.000000 16 H 3.243615 2.911287 2.522197 4.299532 1.100735 17 C 2.999477 3.324497 3.406185 2.163548 1.396534 18 H 3.790577 3.942735 4.322304 2.505192 2.172800 19 C 2.331378 3.338140 4.426095 2.959446 4.158334 20 C 1.493064 2.246426 2.926538 4.470166 3.774422 21 O 3.540884 4.523337 5.573713 3.120508 5.147417 22 O 2.506089 2.924559 3.100395 5.620782 4.533536 23 O 2.363593 3.337659 4.066253 4.106687 4.513781 16 17 18 19 20 16 H 0.000000 17 C 2.172179 0.000000 18 H 2.513612 1.098692 0.000000 19 C 5.063879 3.780174 4.497857 0.000000 20 C 4.479186 4.196527 5.109788 2.279685 0.000000 21 O 6.090612 4.526782 5.126060 1.221049 3.405302 22 O 5.118367 5.190549 6.138759 3.408461 1.221012 23 O 5.385509 4.534952 5.416086 1.412122 1.407925 21 22 23 21 O 0.000000 22 O 4.437446 0.000000 23 O 2.234276 2.235227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003326 0.751447 1.439967 2 6 0 -1.440510 1.323956 0.135594 3 6 0 -1.291551 -1.381602 0.131678 4 6 0 -0.916675 -0.766142 1.440665 5 1 0 -0.017811 1.195412 1.749182 6 1 0 -1.754550 1.072179 2.215714 7 1 0 0.115849 -1.088267 1.744158 8 1 0 -1.616515 -1.175026 2.222880 9 6 0 0.274325 0.692964 -1.114282 10 1 0 -0.135445 1.317503 -1.909558 11 6 0 0.306366 -0.716916 -1.091125 12 1 0 0.001763 -1.370399 -1.913429 13 1 0 -1.118116 -2.469091 0.050386 14 1 0 -1.297858 2.407418 0.004602 15 6 0 -2.276488 -0.764474 -0.659837 16 1 0 -2.861438 -1.348214 -1.386953 17 6 0 -2.338401 0.630687 -0.659808 18 1 0 -2.972325 1.162947 -1.382279 19 6 0 1.379878 1.172603 -0.246960 20 6 0 1.456975 -1.105648 -0.222661 21 8 0 1.818916 2.267983 0.066649 22 8 0 1.967104 -2.166859 0.100554 23 8 0 2.058090 0.058162 0.293537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202372 0.8819533 0.6765297 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 470.6880179785 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.002033 -0.000748 -0.021498 Ang= 2.48 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) = -0.498417672114E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547149 0.001966110 -0.000210778 2 6 0.008677793 0.002363948 0.004330604 3 6 -0.006555880 0.003553048 -0.002724630 4 6 -0.001072748 -0.001396570 -0.002252740 5 1 -0.000104983 -0.000045073 -0.000268186 6 1 0.000187007 0.000787538 -0.000104211 7 1 0.000047913 -0.000686492 0.000073409 8 1 -0.000000583 -0.000169349 -0.000701161 9 6 -0.002982673 0.001672401 0.003521885 10 1 0.001425975 0.000118309 -0.000757419 11 6 0.001416518 -0.000963166 0.000536312 12 1 -0.000812536 -0.000319620 0.000287652 13 1 0.000412547 0.001427909 -0.000521258 14 1 -0.000382165 0.001254642 0.001181745 15 6 0.005256866 -0.004054657 0.003666792 16 1 0.000543008 0.000215518 0.001332176 17 6 -0.004841797 -0.005928252 -0.003964609 18 1 -0.000607674 -0.000205839 -0.001002126 19 6 0.001347239 0.000346229 -0.001519503 20 6 0.000821026 -0.000601294 -0.001119739 21 8 -0.000934970 -0.000733691 0.000510729 22 8 -0.000922554 0.001214853 0.000247249 23 8 -0.000370180 0.000183497 -0.000542192 ------------------------------------------------------------------- Cartesian Forces: Max 0.008677793 RMS 0.002282920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008053850 RMS 0.001110307 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 22 24 25 26 27 28 29 30 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 --- -0.09139 0.00171 0.00428 0.00711 0.00820 Eigenvalues --- 0.01252 0.01862 0.02032 0.02154 0.02248 Eigenvalues --- 0.02570 0.03061 0.03300 0.03627 0.03982 Eigenvalues --- 0.04037 0.04702 0.05026 0.05086 0.05356 Eigenvalues --- 0.06522 0.06912 0.07438 0.07603 0.08212 Eigenvalues --- 0.08642 0.08901 0.09670 0.09770 0.10391 Eigenvalues --- 0.11828 0.12944 0.13233 0.14938 0.15266 Eigenvalues --- 0.15765 0.20382 0.22436 0.24941 0.25058 Eigenvalues --- 0.28112 0.29713 0.31203 0.31217 0.31246 Eigenvalues --- 0.31351 0.31396 0.31793 0.33173 0.33422 Eigenvalues --- 0.33558 0.33868 0.33965 0.34005 0.35572 Eigenvalues --- 0.37026 0.43431 0.44950 0.47418 0.54546 Eigenvalues --- 0.58166 0.94922 1.00443 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 D63 1 0.55341 0.54397 -0.16504 -0.15668 0.14716 R11 D78 R7 D70 D28 1 -0.14654 0.14432 -0.13589 -0.12902 0.11827 RFO step: Lambda0=1.276256583D-05 Lambda=-1.05832553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01654233 RMS(Int)= 0.00022838 Iteration 2 RMS(Cart)= 0.00022770 RMS(Int)= 0.00012339 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81581 -0.00222 0.00000 -0.00109 -0.00110 2.81471 R2 2.87250 0.00173 0.00000 0.00353 0.00360 2.87610 R3 2.12454 -0.00019 0.00000 -0.00063 -0.00063 2.12391 R4 2.12877 0.00004 0.00000 -0.00043 -0.00043 2.12834 R5 4.18351 -0.00168 0.00000 -0.06705 -0.06708 4.11643 R6 2.07990 0.00105 0.00000 0.00303 0.00303 2.08293 R7 2.61814 0.00805 0.00000 0.01698 0.01700 2.63514 R8 2.82371 -0.00181 0.00000 -0.00849 -0.00842 2.81529 R9 4.00443 0.00010 0.00000 0.08275 0.08269 4.08713 R10 2.08669 -0.00131 0.00000 -0.00380 -0.00380 2.08289 R11 2.65736 -0.00804 0.00000 -0.02293 -0.02291 2.63446 R12 2.12288 0.00028 0.00000 0.00114 0.00114 2.12402 R13 2.12863 -0.00042 0.00000 -0.00080 -0.00080 2.12783 R14 2.06181 0.00011 0.00000 0.00242 0.00242 2.06423 R15 2.66533 0.00104 0.00000 -0.00006 -0.00009 2.66524 R16 2.80581 -0.00083 0.00000 0.00464 0.00470 2.81052 R17 2.06665 0.00020 0.00000 -0.00156 -0.00156 2.06508 R18 2.82148 -0.00079 0.00000 -0.00830 -0.00830 2.81318 R19 2.08009 -0.00130 0.00000 -0.00266 -0.00266 2.07742 R20 2.63907 -0.00087 0.00000 0.00010 0.00016 2.63923 R21 2.07623 0.00089 0.00000 0.00162 0.00162 2.07785 R22 2.30745 -0.00087 0.00000 -0.00107 -0.00107 2.30638 R23 2.66852 -0.00059 0.00000 -0.00418 -0.00425 2.66427 R24 2.30738 -0.00137 0.00000 -0.00110 -0.00110 2.30627 R25 2.66059 -0.00017 0.00000 0.00261 0.00250 2.66309 A1 1.98310 -0.00140 0.00000 -0.00197 -0.00189 1.98121 A2 1.92435 0.00006 0.00000 0.00005 0.00004 1.92438 A3 1.87315 0.00034 0.00000 -0.00056 -0.00061 1.87254 A4 1.92214 0.00081 0.00000 -0.00129 -0.00133 1.92081 A5 1.89859 0.00055 0.00000 0.00593 0.00592 1.90451 A6 1.85744 -0.00029 0.00000 -0.00204 -0.00202 1.85542 A7 1.72890 0.00116 0.00000 0.01200 0.01209 1.74098 A8 2.03128 -0.00017 0.00000 -0.00745 -0.00766 2.02362 A9 2.09492 -0.00128 0.00000 -0.00556 -0.00582 2.08910 A10 1.68403 0.00012 0.00000 0.01477 0.01474 1.69877 A11 1.60606 -0.00094 0.00000 0.00851 0.00860 1.61466 A12 2.10395 0.00136 0.00000 0.00092 0.00066 2.10461 A13 1.75904 -0.00048 0.00000 -0.01505 -0.01496 1.74408 A14 2.01610 -0.00006 0.00000 0.00506 0.00470 2.02080 A15 2.08064 0.00095 0.00000 0.00821 0.00787 2.08851 A16 1.71934 -0.00014 0.00000 -0.01227 -0.01225 1.70709 A17 1.63655 0.00057 0.00000 -0.01530 -0.01520 1.62134 A18 2.09529 -0.00088 0.00000 0.00592 0.00557 2.10086 A19 1.97851 0.00128 0.00000 0.00278 0.00296 1.98148 A20 1.91644 -0.00039 0.00000 0.00346 0.00343 1.91986 A21 1.90425 0.00029 0.00000 0.00142 0.00135 1.90560 A22 1.92746 -0.00032 0.00000 -0.00273 -0.00282 1.92464 A23 1.87858 -0.00110 0.00000 -0.00569 -0.00572 1.87286 A24 1.85392 0.00017 0.00000 0.00047 0.00048 1.85439 A25 1.52824 0.00062 0.00000 0.02987 0.03003 1.55826 A26 1.86841 -0.00013 0.00000 0.00554 0.00544 1.87385 A27 1.72632 -0.00008 0.00000 0.00894 0.00903 1.73535 A28 2.20519 -0.00019 0.00000 -0.00392 -0.00452 2.20067 A29 2.11825 -0.00037 0.00000 -0.01378 -0.01433 2.10393 A30 1.87172 0.00032 0.00000 -0.00335 -0.00346 1.86826 A31 1.88167 -0.00005 0.00000 -0.00527 -0.00537 1.87630 A32 1.60723 -0.00088 0.00000 -0.03759 -0.03740 1.56983 A33 1.73533 0.00096 0.00000 0.00395 0.00404 1.73937 A34 2.18785 0.00058 0.00000 0.01066 0.01007 2.19791 A35 1.86222 -0.00058 0.00000 0.00404 0.00399 1.86621 A36 2.09028 0.00007 0.00000 0.00927 0.00887 2.09914 A37 2.10749 -0.00115 0.00000 0.00007 0.00000 2.10748 A38 2.05948 0.00150 0.00000 0.00229 0.00240 2.06188 A39 2.10163 -0.00030 0.00000 -0.00069 -0.00076 2.10087 A40 2.06142 -0.00117 0.00000 -0.00016 -0.00005 2.06137 A41 2.10486 0.00132 0.00000 0.00374 0.00367 2.10853 A42 2.10544 -0.00017 0.00000 -0.00435 -0.00440 2.10104 A43 2.35681 0.00012 0.00000 -0.00247 -0.00256 2.35425 A44 1.90314 -0.00024 0.00000 -0.00018 -0.00014 1.90300 A45 2.02303 0.00013 0.00000 0.00299 0.00290 2.02593 A46 2.34931 -0.00001 0.00000 0.00365 0.00362 2.35293 A47 1.90400 0.00019 0.00000 -0.00058 -0.00062 1.90337 A48 2.02974 -0.00018 0.00000 -0.00284 -0.00286 2.02687 A49 1.88281 0.00031 0.00000 0.00104 0.00094 1.88374 D1 -1.12325 0.00006 0.00000 -0.02175 -0.02179 -1.14504 D2 -2.90235 -0.00066 0.00000 -0.04319 -0.04312 -2.94547 D3 0.58134 -0.00065 0.00000 -0.00578 -0.00580 0.57554 D4 1.04413 0.00014 0.00000 -0.02488 -0.02491 1.01922 D5 -0.73497 -0.00058 0.00000 -0.04632 -0.04624 -0.78121 D6 2.74872 -0.00057 0.00000 -0.00891 -0.00892 2.73980 D7 3.06031 0.00001 0.00000 -0.02758 -0.02763 3.03268 D8 1.28121 -0.00071 0.00000 -0.04903 -0.04896 1.23226 D9 -1.51828 -0.00070 0.00000 -0.01162 -0.01164 -1.52992 D10 -0.00273 -0.00048 0.00000 -0.00059 -0.00055 -0.00327 D11 2.16217 -0.00027 0.00000 0.00051 0.00055 2.16272 D12 -2.09579 -0.00012 0.00000 0.00382 0.00384 -2.09195 D13 -2.17130 -0.00015 0.00000 0.00181 0.00183 -2.16947 D14 -0.00640 0.00006 0.00000 0.00291 0.00292 -0.00347 D15 2.01883 0.00022 0.00000 0.00623 0.00621 2.02504 D16 2.08247 -0.00057 0.00000 0.00157 0.00159 2.08407 D17 -2.03582 -0.00036 0.00000 0.00267 0.00269 -2.03312 D18 -0.01059 -0.00020 0.00000 0.00598 0.00598 -0.00461 D19 -2.98712 -0.00015 0.00000 0.00568 0.00561 -2.98151 D20 1.07244 -0.00015 0.00000 -0.00173 -0.00179 1.07065 D21 -0.86868 -0.00043 0.00000 -0.00317 -0.00319 -0.87186 D22 -0.92587 -0.00005 0.00000 0.00411 0.00410 -0.92178 D23 3.13368 -0.00005 0.00000 -0.00330 -0.00330 3.13039 D24 1.19257 -0.00033 0.00000 -0.00474 -0.00470 1.18787 D25 1.18693 0.00119 0.00000 0.00797 0.00796 1.19489 D26 -1.03670 0.00119 0.00000 0.00056 0.00056 -1.03614 D27 -2.97782 0.00091 0.00000 -0.00088 -0.00084 -2.97865 D28 -0.59447 -0.00023 0.00000 -0.00282 -0.00279 -0.59727 D29 2.70818 -0.00009 0.00000 0.00297 0.00296 2.71114 D30 1.18009 0.00037 0.00000 0.01539 0.01545 1.19554 D31 -1.80044 0.00051 0.00000 0.02118 0.02120 -1.77924 D32 2.90358 0.00011 0.00000 0.03789 0.03799 2.94157 D33 -0.07696 0.00025 0.00000 0.04367 0.04374 -0.03322 D34 1.17866 -0.00007 0.00000 -0.02075 -0.02073 1.15793 D35 -0.98022 -0.00025 0.00000 -0.02526 -0.02525 -1.00547 D36 -2.99690 0.00033 0.00000 -0.02116 -0.02114 -3.01804 D37 3.01026 -0.00051 0.00000 -0.04148 -0.04149 2.96877 D38 0.85138 -0.00069 0.00000 -0.04598 -0.04601 0.80536 D39 -1.16530 -0.00011 0.00000 -0.04188 -0.04190 -1.20720 D40 -0.57632 -0.00074 0.00000 0.00401 0.00406 -0.57226 D41 -2.73520 -0.00092 0.00000 -0.00050 -0.00046 -2.73566 D42 1.53130 -0.00034 0.00000 0.00360 0.00366 1.53496 D43 -1.07019 -0.00003 0.00000 -0.00168 -0.00163 -1.07181 D44 2.97361 -0.00027 0.00000 0.00473 0.00458 2.97819 D45 0.86808 -0.00029 0.00000 0.00275 0.00274 0.87082 D46 -3.13239 0.00021 0.00000 0.00071 0.00080 -3.13158 D47 0.91141 -0.00003 0.00000 0.00712 0.00701 0.91842 D48 -1.19412 -0.00005 0.00000 0.00514 0.00517 -1.18895 D49 1.03631 0.00102 0.00000 -0.00002 0.00009 1.03640 D50 -1.20308 0.00077 0.00000 0.00639 0.00630 -1.19678 D51 2.97458 0.00076 0.00000 0.00441 0.00446 2.97904 D52 -2.70864 0.00032 0.00000 -0.00232 -0.00236 -2.71099 D53 0.61490 0.00006 0.00000 -0.01260 -0.01267 0.60223 D54 1.74934 0.00033 0.00000 0.02258 0.02257 1.77190 D55 -1.21032 0.00007 0.00000 0.01230 0.01225 -1.19806 D56 -0.03247 0.00032 0.00000 0.04507 0.04513 0.01266 D57 -2.99212 0.00006 0.00000 0.03479 0.03482 -2.95730 D58 -0.00656 0.00094 0.00000 0.00618 0.00618 -0.00037 D59 1.84269 0.00004 0.00000 -0.04278 -0.04295 1.79974 D60 -1.85697 0.00013 0.00000 0.00217 0.00216 -1.85482 D61 -1.74864 0.00031 0.00000 -0.03586 -0.03581 -1.78445 D62 0.10060 -0.00058 0.00000 -0.08482 -0.08495 0.01566 D63 2.68413 -0.00050 0.00000 -0.03987 -0.03984 2.64429 D64 1.83227 0.00093 0.00000 0.01711 0.01713 1.84940 D65 -2.60167 0.00003 0.00000 -0.03185 -0.03201 -2.63368 D66 -0.01815 0.00012 0.00000 0.01310 0.01310 -0.00505 D67 -1.23238 0.00022 0.00000 0.02777 0.02776 -1.20462 D68 1.93235 -0.00020 0.00000 0.00790 0.00785 1.94020 D69 0.38357 0.00084 0.00000 0.06615 0.06594 0.44951 D70 -2.73489 0.00042 0.00000 0.04628 0.04603 -2.68886 D71 3.11233 0.00030 0.00000 0.01920 0.01931 3.13164 D72 -0.00612 -0.00012 0.00000 -0.00067 -0.00060 -0.00673 D73 1.24417 -0.00053 0.00000 -0.03464 -0.03459 1.20957 D74 -1.91673 -0.00023 0.00000 -0.01862 -0.01857 -1.93530 D75 -3.08540 -0.00038 0.00000 -0.03761 -0.03764 -3.12305 D76 0.03689 -0.00008 0.00000 -0.02160 -0.02162 0.01527 D77 -0.46456 -0.00008 0.00000 0.00498 0.00497 -0.45959 D78 2.65773 0.00021 0.00000 0.02100 0.02099 2.67873 D79 -0.01749 0.00016 0.00000 0.01290 0.01290 -0.00459 D80 2.96298 0.00017 0.00000 0.00789 0.00795 2.97093 D81 -2.97778 0.00000 0.00000 0.00258 0.00255 -2.97523 D82 0.00270 0.00000 0.00000 -0.00243 -0.00240 0.00029 D83 0.02934 0.00007 0.00000 -0.01299 -0.01304 0.01630 D84 -3.09408 -0.00026 0.00000 -0.02853 -0.02867 -3.12275 D85 -0.04070 -0.00002 0.00000 0.02119 0.02123 -0.01946 D86 3.08557 0.00022 0.00000 0.03398 0.03397 3.11954 Item Value Threshold Converged? Maximum Force 0.008054 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.057571 0.001800 NO RMS Displacement 0.016576 0.001200 NO Predicted change in Energy=-5.596960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994437 0.746711 1.449976 2 6 0 -1.399546 1.348003 0.148868 3 6 0 -1.376745 -1.362849 0.127136 4 6 0 -0.979217 -0.775126 1.437108 5 1 0 0.010655 1.139545 1.764096 6 1 0 -1.729382 1.101740 2.226052 7 1 0 0.035049 -1.152014 1.741335 8 1 0 -1.702750 -1.158915 2.209818 9 6 0 0.274576 0.709329 -1.089881 10 1 0 -0.090131 1.355273 -1.891731 11 6 0 0.279343 -0.701034 -1.096439 12 1 0 -0.069223 -1.339697 -1.911800 13 1 0 -1.217359 -2.448256 0.020501 14 1 0 -1.241553 2.434342 0.049665 15 6 0 -2.316985 -0.707213 -0.666330 16 1 0 -2.919508 -1.262813 -1.398990 17 6 0 -2.327094 0.689343 -0.657562 18 1 0 -2.937940 1.245595 -1.383140 19 6 0 1.400491 1.145015 -0.221296 20 6 0 1.414341 -1.134604 -0.236240 21 8 0 1.854076 2.224084 0.124314 22 8 0 1.882080 -2.213119 0.091584 23 8 0 2.057125 0.005390 0.286469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489478 0.000000 3 C 2.519188 2.711036 0.000000 4 C 1.521968 2.518713 1.489789 0.000000 5 H 1.123923 2.154318 3.296437 2.180077 0.000000 6 H 1.126270 2.117576 3.256379 2.169748 1.800712 7 H 2.179424 3.293038 2.154821 1.123982 2.291802 8 H 2.170364 3.259461 2.117884 1.126000 2.901266 9 C 2.839483 2.178323 2.915804 3.187676 2.898262 10 H 3.514985 2.424596 3.622070 4.050956 3.663573 11 C 3.194168 2.927117 2.162814 2.829898 3.412124 12 H 4.063331 3.638660 2.422274 3.515966 4.434551 13 H 3.507265 3.802796 1.102217 2.205187 4.173783 14 H 2.206816 1.102241 3.800387 3.506352 2.486724 15 C 2.888214 2.393775 1.394094 2.493729 3.838671 16 H 3.982548 3.394482 2.172369 3.470737 4.935818 17 C 2.494190 1.394456 2.393827 2.889478 3.395907 18 H 3.471690 2.173520 3.394443 3.984182 4.313995 19 C 2.947453 2.831684 3.758168 3.478542 2.423521 20 C 3.490686 3.772216 2.823880 2.942523 3.338179 21 O 3.471893 3.369596 4.827453 4.329693 2.695053 22 O 4.345133 4.842928 3.368110 3.473511 4.188065 23 O 3.348931 3.710811 3.699855 3.339543 2.767260 6 7 8 9 10 6 H 0.000000 7 H 2.903029 0.000000 8 H 2.260870 1.799853 0.000000 9 C 3.894258 3.396726 4.276467 0.000000 10 H 4.439320 4.416030 5.073893 1.092346 0.000000 11 C 4.280644 2.883752 3.881970 1.410386 2.235486 12 H 5.083165 3.659439 4.437210 2.234336 2.695126 13 H 4.210593 2.491995 2.586719 3.664582 4.403875 14 H 2.598166 4.165742 4.217874 2.563763 2.501835 15 C 3.461714 3.395108 2.975491 2.983651 3.273276 16 H 4.488701 4.313157 3.809829 3.766572 3.886198 17 C 2.973645 3.837320 3.468103 2.637420 2.640196 18 H 3.808880 4.934524 4.496300 3.270144 2.894945 19 C 3.973347 3.315523 4.566017 1.487261 2.248670 20 C 4.576802 2.411131 3.962329 2.329776 3.347175 21 O 4.303270 4.161929 5.333388 2.502713 2.932441 22 O 5.346673 2.694280 4.295262 3.538450 4.533936 23 O 4.393359 2.746817 4.380815 2.359523 3.343269 11 12 13 14 15 11 C 0.000000 12 H 1.092796 0.000000 13 H 2.557432 2.506174 0.000000 14 H 3.668414 4.411924 4.882745 0.000000 15 C 2.631720 2.646443 2.170747 3.396848 0.000000 16 H 3.261867 2.897068 2.513472 4.310810 1.099325 17 C 2.986515 3.284524 3.396441 2.173382 1.396621 18 H 3.771268 3.897788 4.309889 2.518686 2.170913 19 C 2.330396 3.345393 4.452325 2.952317 4.177132 20 C 1.488673 2.247338 2.952532 4.457902 3.780269 21 O 3.539257 4.532701 5.592429 3.103659 5.159009 22 O 2.503312 2.929846 3.109159 5.599798 4.524857 23 O 2.360503 3.341108 4.100410 4.103310 4.533041 16 17 18 19 20 16 H 0.000000 17 C 2.170618 0.000000 18 H 2.508525 1.099550 0.000000 19 C 5.083993 3.780589 4.492435 0.000000 20 C 4.488950 4.183615 5.091471 2.279710 0.000000 21 O 6.104589 4.522050 5.117936 1.220482 3.406487 22 O 5.116653 5.167461 6.113109 3.406888 1.220427 23 O 5.405180 4.536558 5.410764 1.409872 1.409248 21 22 23 21 O 0.000000 22 O 4.437413 0.000000 23 O 2.233860 2.233921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974015 0.761446 1.438673 2 6 0 -1.381864 1.351105 0.133106 3 6 0 -1.358417 -1.359828 0.135316 4 6 0 -0.958433 -0.760442 1.439241 5 1 0 0.031601 1.157282 1.747303 6 1 0 -1.707504 1.123154 2.213040 7 1 0 0.056532 -1.134383 1.744770 8 1 0 -1.680330 -1.137550 2.216757 9 6 0 0.289953 0.701891 -1.103275 10 1 0 -0.076513 1.340628 -1.910082 11 6 0 0.295065 -0.708474 -1.097364 12 1 0 -0.054960 -1.354409 -1.906346 13 1 0 -1.198968 -2.446098 0.037972 14 1 0 -1.224344 2.436561 0.023980 15 6 0 -2.300400 -0.711461 -0.662047 16 1 0 -2.904238 -1.273664 -1.388561 17 6 0 -2.310846 0.685116 -0.665617 18 1 0 -2.923276 1.234781 -1.394869 19 6 0 1.417483 1.145512 -0.240824 20 6 0 1.431883 -1.134147 -0.235624 21 8 0 1.871480 2.227704 0.094321 22 8 0 1.900547 -2.209608 0.100798 23 8 0 2.075415 0.010579 0.275696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199431 0.8811604 0.6756543 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 470.5842667064 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.002943 0.000732 0.012830 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504066591160E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000124693 0.000091777 -0.000002424 2 6 0.000066969 -0.000352593 -0.000642400 3 6 -0.000123064 -0.000524139 0.000585970 4 6 0.000175226 0.000012798 0.000164460 5 1 0.000079161 -0.000011890 -0.000054109 6 1 0.000053939 0.000063327 0.000006315 7 1 0.000024358 -0.000046830 0.000007001 8 1 -0.000098595 0.000031889 0.000079079 9 6 -0.000681681 -0.000235178 0.000300989 10 1 0.000162040 -0.000053184 -0.000102549 11 6 0.000448205 0.000404605 -0.000434360 12 1 -0.000158032 0.000043326 0.000049402 13 1 0.000297510 -0.000092586 -0.000127656 14 1 -0.000234753 -0.000066384 0.000111393 15 6 -0.000331815 0.000272307 -0.000493856 16 1 -0.000143227 -0.000080353 -0.000061413 17 6 0.000159822 0.000539828 0.000367724 18 1 0.000111091 0.000024709 0.000018346 19 6 0.000091754 -0.000137468 -0.000066953 20 6 -0.000128275 0.000076825 0.000042491 21 8 0.000054880 0.000173112 0.000084353 22 8 0.000080836 -0.000171804 0.000080156 23 8 0.000218346 0.000037906 0.000088042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681681 RMS 0.000235616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709693 RMS 0.000102290 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 28 29 30 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09154 0.00190 0.00390 0.00690 0.00841 Eigenvalues --- 0.01259 0.01863 0.02028 0.02134 0.02250 Eigenvalues --- 0.02593 0.03031 0.03308 0.03619 0.03930 Eigenvalues --- 0.04078 0.04714 0.05021 0.05057 0.05345 Eigenvalues --- 0.06531 0.06905 0.07453 0.07570 0.08226 Eigenvalues --- 0.08666 0.08905 0.09637 0.09724 0.10395 Eigenvalues --- 0.11845 0.12984 0.13265 0.14953 0.15273 Eigenvalues --- 0.15772 0.20385 0.22438 0.24947 0.25064 Eigenvalues --- 0.28113 0.29732 0.31203 0.31218 0.31246 Eigenvalues --- 0.31352 0.31408 0.31810 0.33174 0.33423 Eigenvalues --- 0.33560 0.33869 0.33966 0.34006 0.35574 Eigenvalues --- 0.37162 0.43434 0.45307 0.47558 0.54624 Eigenvalues --- 0.58210 0.94922 1.00474 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 D63 1 0.55175 0.54575 -0.16471 -0.15775 0.14872 D78 R11 R7 D70 D28 1 0.14466 -0.14417 -0.13791 -0.13167 0.11655 RFO step: Lambda0=2.070113046D-09 Lambda=-3.78690359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471824 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00001866 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81471 0.00003 0.00000 0.00056 0.00056 2.81526 R2 2.87610 0.00010 0.00000 0.00030 0.00031 2.87641 R3 2.12391 0.00005 0.00000 0.00026 0.00026 2.12416 R4 2.12834 -0.00001 0.00000 -0.00024 -0.00024 2.12810 R5 4.11643 -0.00010 0.00000 -0.01819 -0.01819 4.09824 R6 2.08293 -0.00011 0.00000 -0.00014 -0.00014 2.08279 R7 2.63514 -0.00047 0.00000 -0.00094 -0.00094 2.63420 R8 2.81529 0.00019 0.00000 0.00043 0.00044 2.81573 R9 4.08713 0.00019 0.00000 0.01979 0.01979 4.10692 R10 2.08289 0.00015 0.00000 0.00029 0.00029 2.08318 R11 2.63446 0.00071 0.00000 0.00157 0.00157 2.63602 R12 2.12402 0.00004 0.00000 0.00016 0.00016 2.12417 R13 2.12783 0.00011 0.00000 0.00062 0.00062 2.12845 R14 2.06423 -0.00001 0.00000 0.00056 0.00056 2.06480 R15 2.66524 -0.00025 0.00000 -0.00121 -0.00121 2.66403 R16 2.81052 0.00023 0.00000 0.00277 0.00277 2.81329 R17 2.06508 -0.00001 0.00000 -0.00054 -0.00054 2.06454 R18 2.81318 0.00017 0.00000 -0.00081 -0.00081 2.81238 R19 2.07742 0.00016 0.00000 0.00063 0.00063 2.07806 R20 2.63923 0.00019 0.00000 0.00060 0.00060 2.63983 R21 2.07785 -0.00006 0.00000 -0.00023 -0.00023 2.07762 R22 2.30638 0.00020 0.00000 0.00029 0.00029 2.30666 R23 2.66427 0.00006 0.00000 -0.00038 -0.00039 2.66388 R24 2.30627 0.00020 0.00000 0.00043 0.00043 2.30670 R25 2.66309 0.00010 0.00000 0.00110 0.00109 2.66418 A1 1.98121 0.00010 0.00000 0.00015 0.00015 1.98137 A2 1.92438 -0.00005 0.00000 -0.00046 -0.00046 1.92392 A3 1.87254 -0.00004 0.00000 0.00065 0.00065 1.87319 A4 1.92081 -0.00004 0.00000 -0.00080 -0.00079 1.92002 A5 1.90451 0.00001 0.00000 0.00093 0.00093 1.90543 A6 1.85542 0.00002 0.00000 -0.00045 -0.00045 1.85496 A7 1.74098 -0.00010 0.00000 0.00058 0.00058 1.74156 A8 2.02362 -0.00004 0.00000 -0.00199 -0.00200 2.02162 A9 2.08910 0.00013 0.00000 0.00043 0.00041 2.08951 A10 1.69877 0.00006 0.00000 0.00517 0.00517 1.70394 A11 1.61466 0.00012 0.00000 0.00502 0.00503 1.61969 A12 2.10461 -0.00012 0.00000 -0.00261 -0.00265 2.10197 A13 1.74408 -0.00007 0.00000 -0.00274 -0.00274 1.74134 A14 2.02080 0.00002 0.00000 0.00176 0.00173 2.02252 A15 2.08851 -0.00003 0.00000 0.00061 0.00058 2.08910 A16 1.70709 -0.00002 0.00000 -0.00573 -0.00572 1.70137 A17 1.62134 -0.00005 0.00000 -0.00429 -0.00429 1.61706 A18 2.10086 0.00007 0.00000 0.00281 0.00277 2.10363 A19 1.98148 -0.00012 0.00000 -0.00027 -0.00026 1.98122 A20 1.91986 0.00005 0.00000 0.00042 0.00043 1.92029 A21 1.90560 0.00000 0.00000 -0.00073 -0.00073 1.90487 A22 1.92464 0.00000 0.00000 -0.00069 -0.00070 1.92394 A23 1.87286 0.00008 0.00000 0.00037 0.00037 1.87323 A24 1.85439 -0.00001 0.00000 0.00097 0.00097 1.85537 A25 1.55826 -0.00001 0.00000 0.00764 0.00766 1.56592 A26 1.87385 0.00010 0.00000 0.00173 0.00172 1.87557 A27 1.73535 0.00003 0.00000 0.00402 0.00403 1.73938 A28 2.20067 -0.00002 0.00000 -0.00240 -0.00244 2.19823 A29 2.10393 0.00000 0.00000 -0.00313 -0.00319 2.10074 A30 1.86826 -0.00003 0.00000 -0.00135 -0.00137 1.86690 A31 1.87630 -0.00001 0.00000 -0.00141 -0.00142 1.87488 A32 1.56983 0.00000 0.00000 -0.00796 -0.00794 1.56189 A33 1.73937 -0.00008 0.00000 -0.00219 -0.00219 1.73718 A34 2.19791 -0.00004 0.00000 0.00108 0.00104 2.19895 A35 1.86621 0.00005 0.00000 0.00151 0.00150 1.86771 A36 2.09914 0.00003 0.00000 0.00374 0.00371 2.10285 A37 2.10748 0.00010 0.00000 0.00061 0.00060 2.10808 A38 2.06188 -0.00017 0.00000 -0.00065 -0.00064 2.06124 A39 2.10087 0.00007 0.00000 0.00053 0.00052 2.10139 A40 2.06137 0.00010 0.00000 0.00043 0.00044 2.06181 A41 2.10853 -0.00013 0.00000 -0.00125 -0.00126 2.10728 A42 2.10104 0.00002 0.00000 0.00024 0.00023 2.10127 A43 2.35425 -0.00003 0.00000 -0.00087 -0.00087 2.35338 A44 1.90300 0.00007 0.00000 0.00051 0.00052 1.90352 A45 2.02593 -0.00004 0.00000 0.00035 0.00035 2.02629 A46 2.35293 0.00000 0.00000 0.00079 0.00079 2.35373 A47 1.90337 0.00004 0.00000 -0.00002 -0.00002 1.90335 A48 2.02687 -0.00004 0.00000 -0.00077 -0.00077 2.02611 A49 1.88374 -0.00013 0.00000 -0.00053 -0.00054 1.88320 D1 -1.14504 -0.00004 0.00000 -0.00954 -0.00955 -1.15459 D2 -2.94547 -0.00005 0.00000 -0.01522 -0.01523 -2.96069 D3 0.57554 0.00007 0.00000 -0.00315 -0.00315 0.57238 D4 1.01922 -0.00005 0.00000 -0.01083 -0.01084 1.00838 D5 -0.78121 -0.00006 0.00000 -0.01651 -0.01651 -0.79772 D6 2.73980 0.00006 0.00000 -0.00444 -0.00444 2.73535 D7 3.03268 -0.00008 0.00000 -0.01125 -0.01125 3.02143 D8 1.23226 -0.00009 0.00000 -0.01693 -0.01693 1.21533 D9 -1.52992 0.00003 0.00000 -0.00486 -0.00486 -1.53478 D10 -0.00327 0.00003 0.00000 0.00518 0.00518 0.00191 D11 2.16272 -0.00002 0.00000 0.00440 0.00440 2.16712 D12 -2.09195 0.00000 0.00000 0.00539 0.00539 -2.08655 D13 -2.16947 0.00005 0.00000 0.00628 0.00628 -2.16319 D14 -0.00347 0.00000 0.00000 0.00550 0.00550 0.00203 D15 2.02504 0.00002 0.00000 0.00650 0.00650 2.03154 D16 2.08407 0.00004 0.00000 0.00675 0.00674 2.09081 D17 -2.03312 0.00000 0.00000 0.00597 0.00597 -2.02716 D18 -0.00461 0.00002 0.00000 0.00696 0.00696 0.00235 D19 -2.98151 0.00005 0.00000 0.00291 0.00290 -2.97861 D20 1.07065 0.00005 0.00000 0.00214 0.00213 1.07279 D21 -0.87186 0.00004 0.00000 0.00148 0.00148 -0.87038 D22 -0.92178 0.00000 0.00000 0.00234 0.00233 -0.91945 D23 3.13039 0.00000 0.00000 0.00157 0.00156 3.13195 D24 1.18787 -0.00001 0.00000 0.00091 0.00091 1.18878 D25 1.19489 -0.00010 0.00000 0.00124 0.00124 1.19613 D26 -1.03614 -0.00010 0.00000 0.00047 0.00047 -1.03566 D27 -2.97865 -0.00010 0.00000 -0.00018 -0.00018 -2.97883 D28 -0.59727 -0.00004 0.00000 -0.00284 -0.00284 -0.60011 D29 2.71114 0.00000 0.00000 0.00105 0.00105 2.71219 D30 1.19554 -0.00006 0.00000 0.00090 0.00090 1.19645 D31 -1.77924 -0.00002 0.00000 0.00479 0.00479 -1.77445 D32 2.94157 0.00007 0.00000 0.00962 0.00961 2.95117 D33 -0.03322 0.00010 0.00000 0.01351 0.01350 -0.01972 D34 1.15793 -0.00005 0.00000 -0.00867 -0.00867 1.14926 D35 -1.00547 -0.00002 0.00000 -0.00850 -0.00850 -1.01397 D36 -3.01804 -0.00006 0.00000 -0.00950 -0.00949 -3.02753 D37 2.96877 -0.00010 0.00000 -0.01621 -0.01621 2.95256 D38 0.80536 -0.00008 0.00000 -0.01604 -0.01604 0.78932 D39 -1.20720 -0.00012 0.00000 -0.01704 -0.01704 -1.22424 D40 -0.57226 0.00006 0.00000 -0.00211 -0.00210 -0.57436 D41 -2.73566 0.00008 0.00000 -0.00193 -0.00193 -2.73759 D42 1.53496 0.00004 0.00000 -0.00293 -0.00293 1.53203 D43 -1.07181 -0.00002 0.00000 0.00114 0.00115 -1.07067 D44 2.97819 0.00003 0.00000 0.00350 0.00350 2.98169 D45 0.87082 0.00001 0.00000 0.00147 0.00147 0.87229 D46 -3.13158 -0.00001 0.00000 0.00154 0.00155 -3.13004 D47 0.91842 0.00004 0.00000 0.00390 0.00390 0.92232 D48 -1.18895 0.00002 0.00000 0.00187 0.00187 -1.18707 D49 1.03640 -0.00007 0.00000 0.00031 0.00032 1.03672 D50 -1.19678 -0.00002 0.00000 0.00267 0.00267 -1.19411 D51 2.97904 -0.00004 0.00000 0.00065 0.00064 2.97968 D52 -2.71099 -0.00005 0.00000 -0.00076 -0.00076 -2.71175 D53 0.60223 -0.00004 0.00000 -0.00400 -0.00400 0.59823 D54 1.77190 0.00006 0.00000 0.00488 0.00488 1.77678 D55 -1.19806 0.00007 0.00000 0.00164 0.00164 -1.19642 D56 0.01266 0.00011 0.00000 0.01373 0.01374 0.02640 D57 -2.95730 0.00011 0.00000 0.01049 0.01050 -2.94680 D58 -0.00037 -0.00005 0.00000 -0.00029 -0.00030 -0.00067 D59 1.79974 -0.00008 0.00000 -0.01149 -0.01150 1.78824 D60 -1.85482 0.00002 0.00000 0.00212 0.00212 -1.85270 D61 -1.78445 -0.00010 0.00000 -0.01069 -0.01068 -1.79513 D62 0.01566 -0.00013 0.00000 -0.02189 -0.02188 -0.00622 D63 2.64429 -0.00003 0.00000 -0.00827 -0.00827 2.63602 D64 1.84940 0.00001 0.00000 0.00438 0.00438 1.85377 D65 -2.63368 -0.00002 0.00000 -0.00682 -0.00682 -2.64050 D66 -0.00505 0.00008 0.00000 0.00679 0.00679 0.00174 D67 -1.20462 0.00006 0.00000 0.00062 0.00062 -1.20401 D68 1.94020 0.00005 0.00000 -0.00018 -0.00018 1.94001 D69 0.44951 0.00006 0.00000 0.01140 0.01139 0.46090 D70 -2.68886 0.00005 0.00000 0.01060 0.01059 -2.67826 D71 3.13164 -0.00005 0.00000 -0.00245 -0.00244 3.12920 D72 -0.00673 -0.00006 0.00000 -0.00325 -0.00324 -0.00996 D73 1.20957 -0.00002 0.00000 -0.00651 -0.00651 1.20307 D74 -1.93530 -0.00005 0.00000 -0.00630 -0.00630 -1.94159 D75 -3.12305 -0.00004 0.00000 -0.00845 -0.00846 -3.13150 D76 0.01527 -0.00007 0.00000 -0.00824 -0.00825 0.00702 D77 -0.45959 0.00003 0.00000 0.00335 0.00336 -0.45622 D78 2.67873 0.00000 0.00000 0.00356 0.00357 2.68230 D79 -0.00459 0.00004 0.00000 0.00639 0.00639 0.00180 D80 2.97093 -0.00002 0.00000 0.00237 0.00237 2.97330 D81 -2.97523 0.00003 0.00000 0.00315 0.00316 -2.97208 D82 0.00029 -0.00002 0.00000 -0.00087 -0.00087 -0.00057 D83 0.01630 0.00002 0.00000 -0.00195 -0.00196 0.01434 D84 -3.12275 0.00001 0.00000 -0.00258 -0.00258 -3.12533 D85 -0.01946 0.00003 0.00000 0.00621 0.00621 -0.01325 D86 3.11954 0.00001 0.00000 0.00637 0.00638 3.12592 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.019046 0.001800 NO RMS Displacement 0.004719 0.001200 NO Predicted change in Energy=-1.903595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990350 0.744161 1.447530 2 6 0 -1.396423 1.344022 0.145724 3 6 0 -1.381807 -1.367147 0.129951 4 6 0 -0.983489 -0.777930 1.439274 5 1 0 0.018643 1.131659 1.756219 6 1 0 -1.719303 1.106517 2.225680 7 1 0 0.028252 -1.159945 1.745812 8 1 0 -1.711196 -1.154725 2.211986 9 6 0 0.272349 0.713082 -1.087301 10 1 0 -0.086102 1.358103 -1.893113 11 6 0 0.281539 -0.696597 -1.097572 12 1 0 -0.073349 -1.335040 -1.909988 13 1 0 -1.214184 -2.451048 0.019112 14 1 0 -1.245804 2.431676 0.050365 15 6 0 -2.319197 -0.709954 -0.667050 16 1 0 -2.922592 -1.264883 -1.400002 17 6 0 -2.326988 0.686930 -0.657648 18 1 0 -2.936083 1.244691 -1.383355 19 6 0 1.401868 1.148552 -0.220776 20 6 0 1.414576 -1.130922 -0.235908 21 8 0 1.855165 2.227996 0.124575 22 8 0 1.879743 -2.209616 0.095805 23 8 0 2.060597 0.009148 0.284194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489774 0.000000 3 C 2.519301 2.711254 0.000000 4 C 1.522129 2.519220 1.490021 0.000000 5 H 1.124060 2.154345 3.293940 2.179737 0.000000 6 H 1.126141 2.118225 3.259601 2.170484 1.800412 7 H 2.179941 3.295426 2.154578 1.124064 2.291648 8 H 2.170204 3.257646 2.118606 1.126329 2.903036 9 C 2.832092 2.168695 2.923233 3.191211 2.885339 10 H 3.514894 2.423633 3.632991 4.058663 3.657851 11 C 3.189205 2.919840 2.173286 2.835930 3.399376 12 H 4.054244 3.626824 2.423725 3.515151 4.419744 13 H 3.507113 3.801552 1.102372 2.206673 4.168116 14 H 2.205682 1.102167 3.802090 3.507057 2.489740 15 C 2.889936 2.393936 1.394924 2.495063 3.837872 16 H 3.984753 3.394827 2.173760 3.472569 4.935181 17 C 2.494323 1.393960 2.394350 2.889271 3.395073 18 H 3.471357 2.172211 3.395227 3.983824 4.312784 19 C 2.944398 2.828951 3.768368 3.486693 2.412904 20 C 3.483326 3.764665 2.830090 2.946447 3.322118 21 O 3.471157 3.369671 4.837673 4.338431 2.690173 22 O 4.334673 4.833642 3.368772 3.471703 4.169506 23 O 3.346919 3.708375 3.710542 3.349650 2.756168 6 7 8 9 10 6 H 0.000000 7 H 2.901909 0.000000 8 H 2.261299 1.800840 0.000000 9 C 3.885526 3.405047 4.278838 0.000000 10 H 4.437916 4.426671 5.080066 1.092644 0.000000 11 C 4.277686 2.892003 3.890251 1.409746 2.233794 12 H 5.076821 3.661401 4.439114 2.234082 2.693226 13 H 4.216677 2.488391 2.595414 3.666831 4.408946 14 H 2.590799 4.171031 4.213249 2.559813 2.504911 15 C 3.468043 3.396308 2.975959 2.986261 3.281281 16 H 4.496333 4.314469 3.811309 3.770647 3.894726 17 C 2.976392 3.838583 3.464923 2.634737 2.645452 18 H 3.811139 4.935711 4.492663 3.265623 2.897431 19 C 3.965933 3.329181 4.573247 1.488729 2.248262 20 C 4.570202 2.418667 3.970290 2.330215 3.345685 21 O 4.295251 4.176622 5.340321 2.503780 2.931945 22 O 5.337250 2.693018 4.299518 3.539155 4.533096 23 O 4.388762 2.762885 4.392881 2.361006 3.341955 11 12 13 14 15 11 C 0.000000 12 H 1.092508 0.000000 13 H 2.561693 2.503678 0.000000 14 H 3.665601 4.405200 4.882927 0.000000 15 C 2.636164 2.641867 2.173311 3.396572 0.000000 16 H 3.268160 2.895374 2.517842 4.310422 1.099660 17 C 2.985313 3.276524 3.397535 2.171262 1.396938 18 H 3.768735 3.889421 4.311651 2.514266 2.171239 19 C 2.329911 3.346332 4.456276 2.954673 4.183244 20 C 1.488246 2.249029 2.952651 4.455522 3.782084 21 O 3.538812 4.533635 5.596918 3.108537 5.165610 22 O 2.503523 2.933029 3.104280 5.595775 4.523497 23 O 2.360593 3.342903 4.104513 4.105558 4.539225 16 17 18 19 20 16 H 0.000000 17 C 2.171500 0.000000 18 H 2.509666 1.099429 0.000000 19 C 5.090796 3.782634 4.492066 0.000000 20 C 4.492670 4.181118 5.088064 2.279559 0.000000 21 O 6.111588 4.525170 5.118281 1.220633 3.406817 22 O 5.117849 5.162776 6.108381 3.406740 1.220653 23 O 5.412194 4.538431 5.410554 1.409666 1.409826 21 22 23 21 O 0.000000 22 O 4.437774 0.000000 23 O 2.234048 2.234079 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963524 0.761662 1.438543 2 6 0 -1.368352 1.356610 0.134098 3 6 0 -1.373865 -1.354639 0.134792 4 6 0 -0.967962 -0.760461 1.439536 5 1 0 0.049071 1.143523 1.742423 6 1 0 -1.687850 1.134135 2.216237 7 1 0 0.041674 -1.148110 1.745941 8 1 0 -1.696532 -1.127147 2.216288 9 6 0 0.292651 0.705826 -1.099103 10 1 0 -0.062999 1.348589 -1.907955 11 6 0 0.291370 -0.703919 -1.100816 12 1 0 -0.070244 -1.344627 -1.908469 13 1 0 -1.214552 -2.440407 0.030146 14 1 0 -1.209914 2.442517 0.031757 15 6 0 -2.308324 -0.695353 -0.663920 16 1 0 -2.917621 -1.250224 -1.392018 17 6 0 -2.305741 0.701582 -0.663002 18 1 0 -2.912475 1.259435 -1.390613 19 6 0 1.427501 1.138148 -0.237984 20 6 0 1.423280 -1.141407 -0.239272 21 8 0 1.889634 2.216274 0.099691 22 8 0 1.881258 -2.221492 0.097873 23 8 0 2.079012 -0.003030 0.272314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199887 0.8806118 0.6752645 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 470.5305365245 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001306 -0.000152 0.003560 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) = -0.504166461332E-01 A.U. after 13 cycles NFock= 12 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 0.000071456 -0.000068605 0.000014813 2 6 -0.000007937 0.000229447 0.000395050 3 6 -0.000476446 0.000484688 -0.000308360 4 6 -0.000124546 -0.000077919 -0.000222629 5 1 -0.000035719 0.000012590 0.000046458 6 1 -0.000012789 -0.000029145 -0.000006850 7 1 -0.000041498 0.000005904 -0.000019016 8 1 0.000080936 -0.000007918 -0.000104858 9 6 0.000527727 0.000131139 -0.000077403 10 1 -0.000085671 0.000039183 0.000073206 11 6 0.000022230 -0.000185757 0.000210747 12 1 0.000085540 -0.000048215 0.000010002 13 1 -0.000112036 0.000147549 0.000033285 14 1 0.000117341 0.000091529 -0.000029865 15 6 0.000504472 -0.000449174 0.000531650 16 1 0.000120514 0.000060489 0.000103116 17 6 -0.000113980 -0.000335910 -0.000277164 18 1 -0.000091672 -0.000010285 -0.000032329 19 6 -0.000022622 0.000137114 0.000042068 20 6 0.000092541 -0.000121289 -0.000057624 21 8 -0.000085323 -0.000230276 -0.000119122 22 8 -0.000110837 0.000237527 -0.000089282 23 8 -0.000301682 -0.000012666 -0.000115893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531650 RMS 0.000194797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872727 RMS 0.000104909 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 28 29 30 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09293 0.00165 0.00361 0.00816 0.00841 Eigenvalues --- 0.01229 0.01851 0.02023 0.02114 0.02261 Eigenvalues --- 0.02593 0.03005 0.03321 0.03615 0.03914 Eigenvalues --- 0.04087 0.04706 0.05021 0.05050 0.05347 Eigenvalues --- 0.06519 0.06898 0.07446 0.07571 0.08234 Eigenvalues --- 0.08664 0.08890 0.09621 0.09732 0.10395 Eigenvalues --- 0.11844 0.12993 0.13278 0.14955 0.15273 Eigenvalues --- 0.15770 0.20393 0.22451 0.24946 0.25066 Eigenvalues --- 0.28120 0.29792 0.31208 0.31223 0.31248 Eigenvalues --- 0.31356 0.31440 0.32062 0.33179 0.33427 Eigenvalues --- 0.33568 0.33875 0.33969 0.34012 0.35579 Eigenvalues --- 0.37401 0.43434 0.45905 0.47871 0.54780 Eigenvalues --- 0.58267 0.94922 1.00566 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 D63 1 0.55043 0.54910 -0.16456 -0.15889 0.14571 R11 D78 R7 D70 D28 1 -0.14535 0.14330 -0.13855 -0.12759 0.11487 RFO step: Lambda0=3.962629561D-07 Lambda=-7.03508254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119244 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 -0.00002 0.00000 0.00008 0.00007 2.81534 R2 2.87641 -0.00005 0.00000 0.00004 0.00004 2.87645 R3 2.12416 -0.00001 0.00000 -0.00005 -0.00005 2.12412 R4 2.12810 -0.00001 0.00000 0.00007 0.00007 2.12816 R5 4.09824 0.00010 0.00000 0.00347 0.00347 4.10171 R6 2.08279 0.00011 0.00000 0.00019 0.00019 2.08298 R7 2.63420 0.00034 0.00000 0.00085 0.00085 2.63505 R8 2.81573 -0.00029 0.00000 -0.00058 -0.00058 2.81515 R9 4.10692 0.00004 0.00000 -0.00515 -0.00515 4.10177 R10 2.08318 -0.00017 0.00000 -0.00028 -0.00028 2.08290 R11 2.63602 -0.00087 0.00000 -0.00118 -0.00118 2.63484 R12 2.12417 -0.00004 0.00000 -0.00009 -0.00009 2.12408 R13 2.12845 -0.00012 0.00000 -0.00033 -0.00033 2.12812 R14 2.06480 0.00000 0.00000 -0.00013 -0.00013 2.06467 R15 2.66403 0.00012 0.00000 0.00074 0.00074 2.66478 R16 2.81329 -0.00029 0.00000 -0.00114 -0.00114 2.81215 R17 2.06454 -0.00001 0.00000 0.00011 0.00011 2.06465 R18 2.81238 -0.00026 0.00000 -0.00024 -0.00024 2.81214 R19 2.07806 -0.00017 0.00000 -0.00035 -0.00035 2.07770 R20 2.63983 -0.00005 0.00000 -0.00026 -0.00026 2.63957 R21 2.07762 0.00007 0.00000 0.00015 0.00015 2.07777 R22 2.30666 -0.00027 0.00000 -0.00022 -0.00022 2.30644 R23 2.66388 -0.00013 0.00000 -0.00008 -0.00008 2.66381 R24 2.30670 -0.00028 0.00000 -0.00025 -0.00025 2.30645 R25 2.66418 -0.00014 0.00000 -0.00043 -0.00043 2.66376 A1 1.98137 -0.00012 0.00000 -0.00014 -0.00014 1.98123 A2 1.92392 0.00004 0.00000 0.00024 0.00024 1.92417 A3 1.87319 0.00005 0.00000 -0.00013 -0.00013 1.87306 A4 1.92002 0.00006 0.00000 0.00027 0.00027 1.92029 A5 1.90543 0.00000 0.00000 -0.00028 -0.00028 1.90515 A6 1.85496 -0.00003 0.00000 0.00003 0.00003 1.85499 A7 1.74156 0.00007 0.00000 0.00016 0.00016 1.74172 A8 2.02162 0.00003 0.00000 0.00051 0.00051 2.02212 A9 2.08951 -0.00013 0.00000 -0.00044 -0.00044 2.08907 A10 1.70394 -0.00004 0.00000 -0.00112 -0.00112 1.70282 A11 1.61969 -0.00007 0.00000 -0.00115 -0.00115 1.61854 A12 2.10197 0.00011 0.00000 0.00078 0.00078 2.10274 A13 1.74134 0.00002 0.00000 0.00066 0.00066 1.74200 A14 2.02252 -0.00002 0.00000 -0.00044 -0.00044 2.02208 A15 2.08910 0.00006 0.00000 -0.00010 -0.00010 2.08899 A16 1.70137 -0.00001 0.00000 0.00127 0.00127 1.70264 A17 1.61706 0.00005 0.00000 0.00141 0.00141 1.61846 A18 2.10363 -0.00006 0.00000 -0.00077 -0.00077 2.10286 A19 1.98122 0.00012 0.00000 0.00008 0.00008 1.98129 A20 1.92029 -0.00003 0.00000 0.00008 0.00008 1.92037 A21 1.90487 0.00000 0.00000 0.00027 0.00027 1.90514 A22 1.92394 -0.00002 0.00000 0.00013 0.00013 1.92408 A23 1.87323 -0.00009 0.00000 -0.00036 -0.00036 1.87287 A24 1.85537 0.00002 0.00000 -0.00024 -0.00024 1.85513 A25 1.56592 0.00002 0.00000 -0.00170 -0.00170 1.56422 A26 1.87557 -0.00006 0.00000 -0.00050 -0.00050 1.87507 A27 1.73938 -0.00002 0.00000 -0.00108 -0.00108 1.73829 A28 2.19823 0.00000 0.00000 0.00059 0.00059 2.19882 A29 2.10074 -0.00001 0.00000 0.00075 0.00075 2.10149 A30 1.86690 0.00004 0.00000 0.00038 0.00038 1.86727 A31 1.87488 -0.00002 0.00000 0.00036 0.00036 1.87525 A32 1.56189 -0.00001 0.00000 0.00227 0.00227 1.56416 A33 1.73718 0.00006 0.00000 0.00077 0.00077 1.73795 A34 2.19895 0.00004 0.00000 -0.00015 -0.00015 2.19880 A35 1.86771 -0.00003 0.00000 -0.00042 -0.00042 1.86728 A36 2.10285 -0.00003 0.00000 -0.00124 -0.00125 2.10161 A37 2.10808 -0.00012 0.00000 -0.00034 -0.00035 2.10774 A38 2.06124 0.00018 0.00000 0.00031 0.00031 2.06155 A39 2.10139 -0.00006 0.00000 -0.00008 -0.00008 2.10131 A40 2.06181 -0.00012 0.00000 -0.00026 -0.00026 2.06155 A41 2.10728 0.00012 0.00000 0.00048 0.00048 2.10776 A42 2.10127 0.00000 0.00000 0.00003 0.00003 2.10130 A43 2.35338 0.00002 0.00000 0.00023 0.00023 2.35361 A44 1.90352 -0.00008 0.00000 -0.00029 -0.00029 1.90323 A45 2.02629 0.00006 0.00000 0.00006 0.00006 2.02634 A46 2.35373 0.00001 0.00000 -0.00018 -0.00018 2.35355 A47 1.90335 -0.00006 0.00000 -0.00010 -0.00010 1.90324 A48 2.02611 0.00005 0.00000 0.00028 0.00028 2.02639 A49 1.88320 0.00013 0.00000 0.00040 0.00040 1.88360 D1 -1.15459 0.00000 0.00000 0.00231 0.00231 -1.15228 D2 -2.96069 0.00000 0.00000 0.00336 0.00336 -2.95733 D3 0.57238 -0.00007 0.00000 0.00094 0.00094 0.57332 D4 1.00838 0.00003 0.00000 0.00276 0.00276 1.01113 D5 -0.79772 0.00002 0.00000 0.00381 0.00381 -0.79392 D6 2.73535 -0.00005 0.00000 0.00138 0.00138 2.73674 D7 3.02143 0.00004 0.00000 0.00284 0.00284 3.02427 D8 1.21533 0.00004 0.00000 0.00389 0.00389 1.21922 D9 -1.53478 -0.00003 0.00000 0.00147 0.00147 -1.53331 D10 0.00191 -0.00003 0.00000 -0.00127 -0.00127 0.00064 D11 2.16712 0.00000 0.00000 -0.00097 -0.00097 2.16616 D12 -2.08655 0.00000 0.00000 -0.00105 -0.00105 -2.08761 D13 -2.16319 -0.00004 0.00000 -0.00169 -0.00169 -2.16488 D14 0.00203 -0.00001 0.00000 -0.00139 -0.00139 0.00064 D15 2.03154 -0.00001 0.00000 -0.00148 -0.00148 2.03006 D16 2.09081 -0.00005 0.00000 -0.00172 -0.00172 2.08909 D17 -2.02716 -0.00001 0.00000 -0.00142 -0.00142 -2.02858 D18 0.00235 -0.00001 0.00000 -0.00150 -0.00150 0.00084 D19 -2.97861 -0.00004 0.00000 -0.00124 -0.00124 -2.97985 D20 1.07279 -0.00003 0.00000 -0.00109 -0.00109 1.07170 D21 -0.87038 -0.00005 0.00000 -0.00091 -0.00091 -0.87129 D22 -0.91945 0.00000 0.00000 -0.00097 -0.00097 -0.92042 D23 3.13195 0.00001 0.00000 -0.00082 -0.00082 3.13113 D24 1.18878 -0.00001 0.00000 -0.00064 -0.00064 1.18814 D25 1.19613 0.00010 0.00000 -0.00055 -0.00055 1.19558 D26 -1.03566 0.00010 0.00000 -0.00040 -0.00039 -1.03606 D27 -2.97883 0.00009 0.00000 -0.00022 -0.00022 -2.97905 D28 -0.60011 0.00004 0.00000 0.00056 0.00056 -0.59955 D29 2.71219 0.00001 0.00000 -0.00106 -0.00106 2.71113 D30 1.19645 0.00005 0.00000 -0.00001 -0.00001 1.19643 D31 -1.77445 0.00002 0.00000 -0.00163 -0.00163 -1.77608 D32 2.95117 -0.00002 0.00000 -0.00190 -0.00190 2.94928 D33 -0.01972 -0.00005 0.00000 -0.00352 -0.00352 -0.02323 D34 1.14926 0.00005 0.00000 0.00204 0.00204 1.15130 D35 -1.01397 0.00001 0.00000 0.00177 0.00177 -1.01220 D36 -3.02753 0.00006 0.00000 0.00218 0.00218 -3.02535 D37 2.95256 0.00003 0.00000 0.00372 0.00372 2.95628 D38 0.78932 0.00000 0.00000 0.00345 0.00345 0.79278 D39 -1.22424 0.00005 0.00000 0.00387 0.00387 -1.22037 D40 -0.57436 -0.00004 0.00000 0.00000 0.00001 -0.57435 D41 -2.73759 -0.00007 0.00000 -0.00027 -0.00027 -2.73786 D42 1.53203 -0.00003 0.00000 0.00015 0.00015 1.53218 D43 -1.07067 -0.00002 0.00000 -0.00083 -0.00083 -1.07150 D44 2.98169 -0.00005 0.00000 -0.00164 -0.00164 2.98005 D45 0.87229 -0.00003 0.00000 -0.00087 -0.00087 0.87142 D46 -3.13004 0.00001 0.00000 -0.00087 -0.00087 -3.13090 D47 0.92232 -0.00003 0.00000 -0.00168 -0.00168 0.92065 D48 -1.18707 0.00000 0.00000 -0.00091 -0.00091 -1.18798 D49 1.03672 0.00006 0.00000 -0.00051 -0.00051 1.03620 D50 -1.19411 0.00003 0.00000 -0.00132 -0.00132 -1.19543 D51 2.97968 0.00005 0.00000 -0.00056 -0.00056 2.97912 D52 -2.71175 0.00003 0.00000 0.00079 0.00079 -2.71096 D53 0.59823 0.00002 0.00000 0.00158 0.00158 0.59981 D54 1.77678 -0.00003 0.00000 -0.00080 -0.00080 1.77598 D55 -1.19642 -0.00004 0.00000 -0.00001 -0.00001 -1.19643 D56 0.02640 -0.00003 0.00000 -0.00302 -0.00302 0.02339 D57 -2.94680 -0.00004 0.00000 -0.00223 -0.00223 -2.94903 D58 -0.00067 0.00004 0.00000 0.00063 0.00063 -0.00004 D59 1.78824 0.00004 0.00000 0.00386 0.00386 1.79210 D60 -1.85270 0.00000 0.00000 -0.00021 -0.00021 -1.85291 D61 -1.79513 0.00007 0.00000 0.00301 0.00301 -1.79212 D62 -0.00622 0.00006 0.00000 0.00624 0.00624 0.00002 D63 2.63602 0.00002 0.00000 0.00217 0.00217 2.63819 D64 1.85377 0.00001 0.00000 -0.00064 -0.00064 1.85313 D65 -2.64050 0.00001 0.00000 0.00259 0.00259 -2.63791 D66 0.00174 -0.00003 0.00000 -0.00147 -0.00147 0.00027 D67 -1.20401 -0.00005 0.00000 -0.00161 -0.00161 -1.20561 D68 1.94001 -0.00005 0.00000 -0.00097 -0.00097 1.93904 D69 0.46090 -0.00004 0.00000 -0.00410 -0.00410 0.45680 D70 -2.67826 -0.00004 0.00000 -0.00347 -0.00347 -2.68173 D71 3.12920 0.00002 0.00000 -0.00075 -0.00075 3.12845 D72 -0.00996 0.00002 0.00000 -0.00012 -0.00011 -0.01008 D73 1.20307 0.00001 0.00000 0.00191 0.00190 1.20497 D74 -1.94159 0.00004 0.00000 0.00204 0.00204 -1.93956 D75 -3.13150 0.00001 0.00000 0.00248 0.00247 -3.12903 D76 0.00702 0.00004 0.00000 0.00261 0.00261 0.00963 D77 -0.45622 -0.00001 0.00000 -0.00097 -0.00096 -0.45719 D78 2.68230 0.00002 0.00000 -0.00083 -0.00083 2.68147 D79 0.00180 -0.00001 0.00000 -0.00173 -0.00173 0.00007 D80 2.97330 0.00003 0.00000 -0.00007 -0.00007 2.97323 D81 -2.97208 -0.00002 0.00000 -0.00092 -0.00092 -2.97300 D82 -0.00057 0.00003 0.00000 0.00074 0.00074 0.00016 D83 0.01434 0.00001 0.00000 0.00176 0.00176 0.01610 D84 -3.12533 0.00001 0.00000 0.00225 0.00225 -3.12308 D85 -0.01325 -0.00003 0.00000 -0.00268 -0.00268 -0.01593 D86 3.12592 0.00000 0.00000 -0.00257 -0.00257 3.12334 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004533 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-3.319398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991108 0.744538 1.448199 2 6 0 -1.396571 1.345038 0.146452 3 6 0 -1.380720 -1.365951 0.129089 4 6 0 -0.982700 -0.777560 1.438524 5 1 0 0.016939 1.133041 1.758618 6 1 0 -1.721617 1.105140 2.225755 7 1 0 0.029357 -1.158903 1.744677 8 1 0 -1.709768 -1.156048 2.210755 9 6 0 0.272896 0.712328 -1.087958 10 1 0 -0.087193 1.357360 -1.892936 11 6 0 0.281077 -0.697759 -1.096998 12 1 0 -0.071551 -1.336531 -1.910218 13 1 0 -1.215227 -2.450112 0.019063 14 1 0 -1.244131 2.432478 0.050387 15 6 0 -2.318622 -0.709239 -0.666611 16 1 0 -2.921977 -1.264429 -1.399118 17 6 0 -2.326854 0.687509 -0.657664 18 1 0 -2.936905 1.244896 -1.382972 19 6 0 1.401409 1.148098 -0.221306 20 6 0 1.414393 -1.131495 -0.235625 21 8 0 1.855418 2.227494 0.122849 22 8 0 1.880466 -2.209929 0.095171 23 8 0 2.058855 0.008764 0.285379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489814 0.000000 3 C 2.519129 2.711091 0.000000 4 C 1.522153 2.519159 1.489712 0.000000 5 H 1.124035 2.154537 3.294507 2.179939 0.000000 6 H 1.126175 2.118185 3.258605 2.170321 1.800437 7 H 2.179986 3.295044 2.154370 1.124016 2.292020 8 H 2.170298 3.258048 2.117939 1.126154 2.902736 9 C 2.833873 2.170532 2.921454 3.190517 2.888859 10 H 3.515081 2.423576 3.630182 4.056900 3.659919 11 C 3.190095 2.921248 2.170562 2.834144 3.402372 12 H 4.056525 3.629929 2.423543 3.515211 4.423457 13 H 3.506914 3.801615 1.102224 2.205984 4.169325 14 H 2.206136 1.102267 3.801699 3.507081 2.489354 15 C 2.889322 2.394015 1.394299 2.494183 3.838043 16 H 3.983895 3.394845 2.172832 3.471318 4.935219 17 C 2.494419 1.394408 2.393919 2.889149 3.395627 18 H 3.471600 2.172969 3.394785 3.983728 4.313617 19 C 2.945208 2.828909 3.766093 3.485279 2.416006 20 C 3.484422 3.765729 2.828540 2.945182 3.325358 21 O 3.472524 3.369676 4.835853 4.337772 2.693246 22 O 4.336531 4.835224 3.368795 3.471886 4.173157 23 O 3.346011 3.707411 3.707417 3.346506 2.757508 6 7 8 9 10 6 H 0.000000 7 H 2.902281 0.000000 8 H 2.261269 1.800498 0.000000 9 C 3.887555 3.403622 4.278235 0.000000 10 H 4.438307 4.424635 5.078410 1.092575 0.000000 11 C 4.278074 2.889833 3.887766 1.410140 2.234425 12 H 5.078459 3.660600 4.438327 2.234408 2.693992 13 H 4.214942 2.488766 2.592815 3.666201 4.407385 14 H 2.592691 4.170181 4.214443 2.560492 2.504174 15 C 3.466146 3.395514 2.974824 2.985692 3.279327 16 H 4.493932 4.313347 3.809513 3.769828 3.892767 17 C 2.975707 3.838257 3.465159 2.635236 2.643989 18 H 3.810428 4.935499 4.492803 3.267030 2.897166 19 C 3.967777 3.327141 4.572028 1.488128 2.248127 20 C 4.571158 2.416748 3.968093 2.330058 3.346019 21 O 4.298497 4.175225 5.340249 2.503230 2.931597 22 O 5.338921 2.692978 4.298388 3.538879 4.533189 23 O 4.388515 2.758959 4.389348 2.360234 3.342049 11 12 13 14 15 11 C 0.000000 12 H 1.092567 0.000000 13 H 2.560324 2.504033 0.000000 14 H 3.666216 4.407306 4.882776 0.000000 15 C 2.635109 2.643744 2.172157 3.396911 0.000000 16 H 3.266795 2.896783 2.515964 4.310842 1.099473 17 C 2.985513 3.279028 3.396813 2.172220 1.396802 18 H 3.769761 3.892559 4.310796 2.516019 2.171196 19 C 2.330057 3.345955 4.455522 2.953360 4.181702 20 C 1.488118 2.248183 2.952713 4.455498 3.781461 21 O 3.538881 4.533083 5.596394 3.107165 5.164326 22 O 2.503192 2.931685 3.105929 5.596165 4.523795 23 O 2.360219 3.342019 4.103244 4.103575 4.536972 16 17 18 19 20 16 H 0.000000 17 C 2.171173 0.000000 18 H 2.509422 1.099506 0.000000 19 C 5.089126 3.781864 4.492194 0.000000 20 C 4.491714 4.181366 5.088952 2.279675 0.000000 21 O 6.110108 4.524616 5.118531 1.220517 3.406731 22 O 5.117649 5.163666 6.109647 3.406758 1.220520 23 O 5.409921 4.537011 5.410086 1.409626 1.409599 21 22 23 21 O 0.000000 22 O 4.437580 0.000000 23 O 2.233957 2.233965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965513 0.761033 1.439028 2 6 0 -1.370223 1.355948 0.134486 3 6 0 -1.371098 -1.355143 0.133917 4 6 0 -0.966494 -0.761120 1.438783 5 1 0 0.045608 1.145225 1.744780 6 1 0 -1.692023 1.130942 2.215958 7 1 0 0.043888 -1.146794 1.745040 8 1 0 -1.694125 -1.130325 2.214969 9 6 0 0.292513 0.705318 -1.099693 10 1 0 -0.065425 1.347561 -1.907854 11 6 0 0.291995 -0.704822 -1.099998 12 1 0 -0.066402 -1.346431 -1.908448 13 1 0 -1.212531 -2.440965 0.030254 14 1 0 -1.211312 2.441811 0.031333 15 6 0 -2.306743 -0.697599 -0.663750 16 1 0 -2.915164 -1.253583 -1.391450 17 6 0 -2.306358 0.699202 -0.663456 18 1 0 -2.914611 1.255839 -1.390847 19 6 0 1.425650 1.139477 -0.238282 20 6 0 1.424570 -1.140197 -0.238479 21 8 0 1.887073 2.218163 0.098153 22 8 0 1.884746 -2.219416 0.097965 23 8 0 2.077218 -0.000730 0.273999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200408 0.8808531 0.6754070 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 470.5577780965 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 0.000072 -0.000579 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197937120E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003052 -0.000026483 -0.000028925 2 6 -0.000062117 -0.000041899 0.000014655 3 6 -0.000013392 -0.000015685 0.000017745 4 6 0.000027420 0.000057377 0.000017177 5 1 -0.000012307 -0.000004621 -0.000005144 6 1 0.000002792 -0.000007159 -0.000012761 7 1 0.000002453 0.000012842 0.000006568 8 1 0.000002014 0.000002415 0.000015473 9 6 -0.000030176 -0.000067909 -0.000051654 10 1 -0.000011920 -0.000003200 -0.000000168 11 6 -0.000032184 0.000075123 -0.000033864 12 1 -0.000009070 -0.000002043 -0.000001599 13 1 0.000007378 -0.000017991 -0.000006520 14 1 0.000011964 -0.000019903 -0.000000675 15 6 -0.000019045 0.000046618 -0.000040670 16 1 -0.000011021 0.000002472 -0.000012457 17 6 0.000038421 0.000027825 0.000033571 18 1 0.000009694 -0.000010853 0.000007111 19 6 0.000002723 -0.000023638 0.000005677 20 6 0.000002417 0.000010146 -0.000006111 21 8 0.000013537 0.000029173 0.000015313 22 8 0.000022743 -0.000030833 0.000015814 23 8 0.000054624 0.000008224 0.000051443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075123 RMS 0.000026403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066626 RMS 0.000015568 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 28 29 30 33 34 35 36 37 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 --- -0.09386 0.00169 0.00366 0.00588 0.00826 Eigenvalues --- 0.01196 0.01837 0.02017 0.02087 0.02270 Eigenvalues --- 0.02588 0.03003 0.03324 0.03606 0.03887 Eigenvalues --- 0.04083 0.04695 0.05022 0.05052 0.05340 Eigenvalues --- 0.06496 0.06895 0.07443 0.07574 0.08237 Eigenvalues --- 0.08684 0.08870 0.09624 0.09729 0.10368 Eigenvalues --- 0.11846 0.12986 0.13272 0.14958 0.15257 Eigenvalues --- 0.15771 0.20393 0.22460 0.24946 0.25068 Eigenvalues --- 0.28149 0.29847 0.31209 0.31226 0.31248 Eigenvalues --- 0.31364 0.31462 0.32333 0.33186 0.33435 Eigenvalues --- 0.33582 0.33882 0.33973 0.34020 0.35579 Eigenvalues --- 0.37658 0.43435 0.46289 0.48212 0.54916 Eigenvalues --- 0.58322 0.94923 1.00650 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 D63 1 0.55342 0.54775 -0.16196 -0.15921 0.14902 R11 D78 R7 D70 D28 1 -0.14715 0.14355 -0.13806 -0.13307 0.11348 RFO step: Lambda0=7.847954099D-09 Lambda=-2.19163755D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054387 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81534 -0.00004 0.00000 -0.00020 -0.00020 2.81514 R2 2.87645 -0.00006 0.00000 -0.00018 -0.00018 2.87627 R3 2.12412 -0.00001 0.00000 -0.00005 -0.00005 2.12407 R4 2.12816 -0.00001 0.00000 -0.00003 -0.00003 2.12813 R5 4.10171 0.00001 0.00000 0.00041 0.00041 4.10213 R6 2.08298 -0.00002 0.00000 -0.00007 -0.00007 2.08291 R7 2.63505 -0.00006 0.00000 -0.00015 -0.00015 2.63490 R8 2.81515 0.00004 0.00000 0.00022 0.00022 2.81537 R9 4.10177 0.00001 0.00000 -0.00086 -0.00086 4.10091 R10 2.08290 0.00002 0.00000 0.00009 0.00009 2.08299 R11 2.63484 0.00005 0.00000 0.00027 0.00027 2.63512 R12 2.12408 0.00000 0.00000 0.00002 0.00002 2.12410 R13 2.12812 0.00001 0.00000 0.00004 0.00004 2.12816 R14 2.06467 0.00000 0.00000 0.00000 0.00000 2.06466 R15 2.66478 -0.00006 0.00000 -0.00015 -0.00015 2.66463 R16 2.81215 0.00006 0.00000 0.00017 0.00017 2.81232 R17 2.06465 0.00001 0.00000 0.00005 0.00005 2.06470 R18 2.81214 0.00007 0.00000 0.00032 0.00032 2.81245 R19 2.07770 0.00001 0.00000 0.00005 0.00005 2.07776 R20 2.63957 -0.00003 0.00000 -0.00008 -0.00008 2.63949 R21 2.07777 -0.00002 0.00000 -0.00005 -0.00005 2.07771 R22 2.30644 0.00004 0.00000 0.00006 0.00006 2.30650 R23 2.66381 0.00002 0.00000 0.00009 0.00009 2.66390 R24 2.30645 0.00004 0.00000 0.00005 0.00005 2.30650 R25 2.66376 0.00003 0.00000 0.00007 0.00007 2.66382 A1 1.98123 0.00002 0.00000 0.00005 0.00005 1.98128 A2 1.92417 -0.00001 0.00000 -0.00004 -0.00004 1.92413 A3 1.87306 -0.00001 0.00000 -0.00011 -0.00011 1.87294 A4 1.92029 -0.00001 0.00000 0.00003 0.00003 1.92032 A5 1.90515 0.00000 0.00000 -0.00003 -0.00003 1.90513 A6 1.85499 0.00001 0.00000 0.00010 0.00010 1.85509 A7 1.74172 -0.00001 0.00000 0.00005 0.00005 1.74178 A8 2.02212 -0.00001 0.00000 0.00001 0.00001 2.02213 A9 2.08907 0.00002 0.00000 0.00005 0.00005 2.08911 A10 1.70282 0.00000 0.00000 -0.00036 -0.00036 1.70246 A11 1.61854 0.00000 0.00000 -0.00014 -0.00014 1.61840 A12 2.10274 -0.00001 0.00000 0.00013 0.00013 2.10287 A13 1.74200 -0.00001 0.00000 -0.00014 -0.00014 1.74186 A14 2.02208 0.00000 0.00000 -0.00004 -0.00004 2.02204 A15 2.08899 0.00000 0.00000 0.00009 0.00009 2.08908 A16 1.70264 0.00000 0.00000 0.00024 0.00024 1.70288 A17 1.61846 0.00000 0.00000 0.00012 0.00012 1.61858 A18 2.10286 0.00000 0.00000 -0.00013 -0.00013 2.10272 A19 1.98129 -0.00002 0.00000 -0.00005 -0.00005 1.98124 A20 1.92037 0.00000 0.00000 -0.00013 -0.00013 1.92024 A21 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A22 1.92408 0.00001 0.00000 0.00012 0.00012 1.92420 A23 1.87287 0.00001 0.00000 0.00020 0.00020 1.87307 A24 1.85513 0.00000 0.00000 -0.00013 -0.00013 1.85500 A25 1.56422 0.00000 0.00000 -0.00033 -0.00033 1.56389 A26 1.87507 0.00000 0.00000 0.00009 0.00009 1.87516 A27 1.73829 0.00000 0.00000 -0.00021 -0.00021 1.73809 A28 2.19882 0.00000 0.00000 0.00001 0.00001 2.19883 A29 2.10149 0.00000 0.00000 0.00021 0.00021 2.10170 A30 1.86727 0.00000 0.00000 0.00002 0.00002 1.86729 A31 1.87525 0.00000 0.00000 -0.00007 -0.00007 1.87518 A32 1.56416 0.00000 0.00000 0.00037 0.00037 1.56452 A33 1.73795 0.00000 0.00000 0.00019 0.00019 1.73814 A34 2.19880 0.00000 0.00000 -0.00009 -0.00009 2.19871 A35 1.86728 0.00000 0.00000 -0.00007 -0.00007 1.86722 A36 2.10161 0.00000 0.00000 -0.00009 -0.00009 2.10151 A37 2.10774 0.00002 0.00000 0.00007 0.00007 2.10781 A38 2.06155 -0.00002 0.00000 -0.00005 -0.00005 2.06150 A39 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10128 A40 2.06155 0.00001 0.00000 -0.00003 -0.00003 2.06152 A41 2.10776 0.00000 0.00000 0.00004 0.00004 2.10780 A42 2.10130 -0.00001 0.00000 -0.00001 -0.00001 2.10129 A43 2.35361 -0.00001 0.00000 0.00000 0.00000 2.35361 A44 1.90323 0.00002 0.00000 0.00011 0.00011 1.90334 A45 2.02634 -0.00002 0.00000 -0.00011 -0.00011 2.02624 A46 2.35355 0.00000 0.00000 -0.00002 -0.00002 2.35353 A47 1.90324 0.00002 0.00000 0.00010 0.00010 1.90335 A48 2.02639 -0.00002 0.00000 -0.00008 -0.00008 2.02631 A49 1.88360 -0.00004 0.00000 -0.00017 -0.00017 1.88343 D1 -1.15228 0.00000 0.00000 0.00093 0.00093 -1.15135 D2 -2.95733 0.00001 0.00000 0.00132 0.00132 -2.95601 D3 0.57332 0.00000 0.00000 0.00081 0.00081 0.57413 D4 1.01113 0.00000 0.00000 0.00098 0.00098 1.01211 D5 -0.79392 0.00001 0.00000 0.00136 0.00136 -0.79255 D6 2.73674 0.00000 0.00000 0.00085 0.00085 2.73759 D7 3.02427 0.00000 0.00000 0.00101 0.00101 3.02528 D8 1.21922 0.00001 0.00000 0.00140 0.00140 1.22062 D9 -1.53331 0.00000 0.00000 0.00089 0.00089 -1.53242 D10 0.00064 0.00000 0.00000 -0.00107 -0.00107 -0.00043 D11 2.16616 0.00000 0.00000 -0.00106 -0.00106 2.16510 D12 -2.08761 0.00000 0.00000 -0.00129 -0.00129 -2.08890 D13 -2.16488 0.00000 0.00000 -0.00108 -0.00108 -2.16596 D14 0.00064 0.00000 0.00000 -0.00107 -0.00107 -0.00043 D15 2.03006 0.00000 0.00000 -0.00130 -0.00130 2.02876 D16 2.08909 0.00000 0.00000 -0.00120 -0.00120 2.08789 D17 -2.02858 0.00000 0.00000 -0.00119 -0.00119 -2.02977 D18 0.00084 0.00000 0.00000 -0.00142 -0.00142 -0.00058 D19 -2.97985 0.00001 0.00000 -0.00002 -0.00002 -2.97987 D20 1.07170 0.00001 0.00000 0.00008 0.00008 1.07178 D21 -0.87129 0.00001 0.00000 0.00012 0.00012 -0.87118 D22 -0.92042 0.00000 0.00000 -0.00009 -0.00009 -0.92051 D23 3.13113 0.00000 0.00000 0.00001 0.00001 3.13113 D24 1.18814 0.00000 0.00000 0.00004 0.00004 1.18818 D25 1.19558 -0.00001 0.00000 -0.00004 -0.00004 1.19554 D26 -1.03606 -0.00001 0.00000 0.00006 0.00006 -1.03600 D27 -2.97905 -0.00001 0.00000 0.00010 0.00010 -2.97895 D28 -0.59955 0.00000 0.00000 -0.00008 -0.00008 -0.59962 D29 2.71113 0.00000 0.00000 -0.00011 -0.00011 2.71101 D30 1.19643 0.00000 0.00000 -0.00009 -0.00009 1.19634 D31 -1.77608 0.00000 0.00000 -0.00013 -0.00013 -1.77621 D32 2.94928 0.00000 0.00000 -0.00058 -0.00058 2.94870 D33 -0.02323 0.00000 0.00000 -0.00062 -0.00062 -0.02385 D34 1.15130 0.00000 0.00000 0.00096 0.00096 1.15226 D35 -1.01220 0.00001 0.00000 0.00108 0.00108 -1.01112 D36 -3.02535 0.00000 0.00000 0.00106 0.00106 -3.02429 D37 2.95628 0.00000 0.00000 0.00114 0.00114 2.95742 D38 0.79278 0.00000 0.00000 0.00127 0.00127 0.79404 D39 -1.22037 -0.00001 0.00000 0.00125 0.00125 -1.21912 D40 -0.57435 0.00001 0.00000 0.00088 0.00088 -0.57348 D41 -2.73786 0.00001 0.00000 0.00100 0.00100 -2.73686 D42 1.53218 0.00000 0.00000 0.00098 0.00098 1.53316 D43 -1.07150 0.00000 0.00000 0.00005 0.00005 -1.07145 D44 2.98005 0.00000 0.00000 0.00002 0.00002 2.98007 D45 0.87142 0.00000 0.00000 0.00003 0.00003 0.87144 D46 -3.13090 0.00000 0.00000 0.00006 0.00006 -3.13084 D47 0.92065 0.00000 0.00000 0.00003 0.00003 0.92068 D48 -1.18798 0.00000 0.00000 0.00004 0.00004 -1.18795 D49 1.03620 0.00000 0.00000 0.00014 0.00014 1.03635 D50 -1.19543 0.00000 0.00000 0.00011 0.00011 -1.19532 D51 2.97912 0.00000 0.00000 0.00012 0.00012 2.97925 D52 -2.71096 -0.00001 0.00000 -0.00019 -0.00019 -2.71115 D53 0.59981 -0.00001 0.00000 -0.00017 -0.00017 0.59964 D54 1.77598 0.00000 0.00000 -0.00011 -0.00011 1.77587 D55 -1.19643 0.00000 0.00000 -0.00010 -0.00010 -1.19653 D56 0.02339 0.00000 0.00000 -0.00044 -0.00044 0.02294 D57 -2.94903 0.00000 0.00000 -0.00043 -0.00043 -2.94946 D58 -0.00004 0.00000 0.00000 -0.00020 -0.00020 -0.00024 D59 1.79210 0.00000 0.00000 0.00019 0.00019 1.79229 D60 -1.85291 0.00000 0.00000 -0.00035 -0.00035 -1.85326 D61 -1.79212 0.00000 0.00000 0.00016 0.00016 -1.79196 D62 0.00002 0.00000 0.00000 0.00055 0.00055 0.00057 D63 2.63819 0.00000 0.00000 0.00001 0.00001 2.63820 D64 1.85313 0.00000 0.00000 -0.00039 -0.00039 1.85275 D65 -2.63791 -0.00001 0.00000 0.00000 0.00000 -2.63791 D66 0.00027 0.00000 0.00000 -0.00054 -0.00054 -0.00027 D67 -1.20561 0.00000 0.00000 0.00047 0.00047 -1.20514 D68 1.93904 0.00000 0.00000 0.00033 0.00033 1.93937 D69 0.45680 0.00000 0.00000 0.00001 0.00001 0.45680 D70 -2.68173 0.00000 0.00000 -0.00014 -0.00014 -2.68187 D71 3.12845 0.00000 0.00000 0.00045 0.00045 3.12890 D72 -0.01008 0.00000 0.00000 0.00031 0.00031 -0.00977 D73 1.20497 0.00000 0.00000 0.00060 0.00060 1.20557 D74 -1.93956 0.00001 0.00000 0.00062 0.00062 -1.93893 D75 -3.12903 0.00000 0.00000 0.00057 0.00057 -3.12846 D76 0.00963 0.00000 0.00000 0.00060 0.00060 0.01023 D77 -0.45719 0.00000 0.00000 0.00007 0.00007 -0.45711 D78 2.68147 0.00001 0.00000 0.00010 0.00010 2.68157 D79 0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00019 D80 2.97323 0.00000 0.00000 -0.00022 -0.00022 2.97301 D81 -2.97300 0.00000 0.00000 -0.00025 -0.00025 -2.97325 D82 0.00016 0.00000 0.00000 -0.00021 -0.00021 -0.00005 D83 0.01610 0.00000 0.00000 0.00007 0.00007 0.01617 D84 -3.12308 0.00000 0.00000 -0.00004 -0.00004 -3.12312 D85 -0.01593 0.00000 0.00000 -0.00041 -0.00041 -0.01634 D86 3.12334 0.00000 0.00000 -0.00038 -0.00038 3.12296 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002715 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.056627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991540 0.744784 1.448214 2 6 0 -1.396737 1.345151 0.146442 3 6 0 -1.380577 -1.365735 0.129039 4 6 0 -0.982129 -0.777211 1.438416 5 1 0 0.016066 1.133943 1.759145 6 1 0 -1.722755 1.104808 2.225351 7 1 0 0.030416 -1.157769 1.743970 8 1 0 -1.708331 -1.156244 2.211222 9 6 0 0.272870 0.711985 -1.087930 10 1 0 -0.087352 1.357085 -1.892789 11 6 0 0.280860 -0.698025 -1.096997 12 1 0 -0.071668 -1.336665 -1.910397 13 1 0 -1.215464 -2.450025 0.019218 14 1 0 -1.243755 2.432454 0.050118 15 6 0 -2.318683 -0.709013 -0.666665 16 1 0 -2.922160 -1.264200 -1.399117 17 6 0 -2.326884 0.687694 -0.657753 18 1 0 -2.936842 1.245054 -1.383116 19 6 0 1.401269 1.147636 -0.220915 20 6 0 1.414499 -1.131881 -0.235818 21 8 0 1.855086 2.227004 0.123688 22 8 0 1.880869 -2.210372 0.094478 23 8 0 2.058809 0.008271 0.285707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489710 0.000000 3 C 2.519100 2.710990 0.000000 4 C 1.522055 2.519030 1.489829 0.000000 5 H 1.124007 2.154397 3.294882 2.179855 0.000000 6 H 1.126160 2.117998 3.258097 2.170205 1.800471 7 H 2.179810 3.294460 2.154566 1.124026 2.291807 8 H 2.170226 3.258433 2.118206 1.126173 2.902219 9 C 2.834049 2.170751 2.920928 3.189851 2.889607 10 H 3.514936 2.423447 3.629597 4.056202 3.660207 11 C 3.190423 2.921479 2.170109 2.833677 3.403493 12 H 4.056952 3.630225 2.423507 3.515178 4.424606 13 H 3.506989 3.801632 1.102273 2.206099 4.169992 14 H 2.206018 1.102230 3.801472 3.506817 2.488785 15 C 2.889212 2.393892 1.394443 2.494472 3.838241 16 H 3.983792 3.394758 2.173027 3.471667 4.935471 17 C 2.494293 1.394329 2.393973 2.889331 3.395577 18 H 3.471441 2.172900 3.394819 3.983905 4.313445 19 C 2.945135 2.828922 3.765392 3.484107 2.416529 20 C 3.485234 3.766278 2.828472 2.944940 3.327078 21 O 3.471977 3.369353 4.835010 4.336313 2.692861 22 O 4.337773 4.836025 3.369219 3.472301 4.175290 23 O 3.346417 3.707754 3.706995 3.345598 2.758797 6 7 8 9 10 6 H 0.000000 7 H 2.902515 0.000000 8 H 2.261143 1.800436 0.000000 9 C 3.887758 3.402120 4.277832 0.000000 10 H 4.438161 4.423164 5.078121 1.092572 0.000000 11 C 4.278163 2.888802 3.887308 1.410062 2.234356 12 H 5.078513 3.660167 4.438352 2.234306 2.693853 13 H 4.214405 2.489360 2.592619 3.665954 4.407096 14 H 2.593014 4.169214 4.214850 2.560336 2.503712 15 C 3.465377 3.395705 2.975698 2.985439 3.278869 16 H 4.493055 4.313702 3.810457 3.769663 3.892426 17 C 2.975104 3.838081 3.466083 2.635216 2.643653 18 H 3.809818 4.935266 4.493856 3.267040 2.896879 19 C 3.968071 3.324892 4.570862 1.488217 2.248339 20 C 4.571924 2.415763 3.967451 2.330075 3.346052 21 O 4.298519 4.172700 5.338737 2.503339 2.931895 22 O 5.340145 2.693134 4.298157 3.538915 4.533197 23 O 4.389174 2.756911 4.388058 2.360438 3.342328 11 12 13 14 15 11 C 0.000000 12 H 1.092592 0.000000 13 H 2.560160 2.504247 0.000000 14 H 3.666091 4.407229 4.882658 0.000000 15 C 2.634944 2.643841 2.172245 3.396772 0.000000 16 H 3.266675 2.896888 2.516081 4.310751 1.099501 17 C 2.985545 3.279199 3.396884 2.172197 1.396759 18 H 3.769752 3.892624 4.310834 2.516072 2.171129 19 C 2.330086 3.345989 4.455123 2.953027 4.181374 20 C 1.488287 2.248298 2.952838 4.455621 3.781679 21 O 3.538934 4.533169 5.595873 3.106516 5.163836 22 O 2.503365 2.931772 3.106506 5.596524 4.524341 23 O 2.360471 3.342253 4.103059 4.103547 4.536953 16 17 18 19 20 16 H 0.000000 17 C 2.171143 0.000000 18 H 2.509348 1.099478 0.000000 19 C 5.088924 3.781733 4.492150 0.000000 20 C 4.491924 4.181725 5.089232 2.279604 0.000000 21 O 6.109789 4.524268 5.118326 1.220547 3.406680 22 O 5.118120 5.164283 6.110122 3.406715 1.220549 23 O 5.409978 4.537184 5.410280 1.409673 1.409634 21 22 23 21 O 0.000000 22 O 4.437547 0.000000 23 O 2.233949 2.233966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966402 0.761295 1.438745 2 6 0 -1.371479 1.355110 0.133935 3 6 0 -1.369811 -1.355880 0.134638 4 6 0 -0.965128 -0.760760 1.439112 5 1 0 0.043998 1.147130 1.744710 6 1 0 -1.693843 1.130408 2.215161 7 1 0 0.046096 -1.144676 1.744841 8 1 0 -1.691506 -1.130734 2.216132 9 6 0 0.291798 0.704795 -1.100068 10 1 0 -0.066888 1.346421 -1.908384 11 6 0 0.292250 -0.705267 -1.099716 12 1 0 -0.065605 -1.347432 -1.907998 13 1 0 -1.210741 -2.441746 0.031691 14 1 0 -1.212932 2.440912 0.029978 15 6 0 -2.306288 -0.699481 -0.663250 16 1 0 -2.914450 -1.256315 -1.390559 17 6 0 -2.307022 0.697277 -0.663668 18 1 0 -2.915718 1.253033 -1.391319 19 6 0 1.424556 1.140190 -0.238627 20 6 0 1.425599 -1.139414 -0.238303 21 8 0 1.884936 2.219393 0.097683 22 8 0 1.886995 -2.218153 0.098114 23 8 0 2.077212 0.000735 0.274072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200787 0.8808528 0.6754193 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 470.5594886845 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000041 -0.000389 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197974415E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004720 0.000000207 0.000014912 2 6 0.000012941 0.000015371 -0.000018540 3 6 -0.000056946 0.000020574 0.000011149 4 6 -0.000012243 -0.000029049 -0.000030365 5 1 0.000008223 0.000001782 0.000005717 6 1 -0.000000502 0.000004935 0.000009808 7 1 -0.000008512 -0.000007925 -0.000003286 8 1 0.000000787 -0.000000269 -0.000011892 9 6 0.000026049 0.000036516 0.000036189 10 1 0.000012487 0.000003283 0.000001797 11 6 0.000069393 -0.000032243 0.000013490 12 1 -0.000001707 -0.000003982 0.000011073 13 1 0.000009794 0.000019855 -0.000003390 14 1 -0.000007015 0.000014192 0.000002840 15 6 0.000042126 -0.000043686 0.000039588 16 1 0.000007078 0.000002559 0.000010973 17 6 -0.000013902 -0.000006567 -0.000008832 18 1 -0.000002900 0.000002303 -0.000008018 19 6 0.000003421 0.000009474 -0.000002292 20 6 -0.000011927 -0.000019679 -0.000001559 21 8 -0.000016230 -0.000021597 -0.000011717 22 8 -0.000017349 0.000030693 -0.000012825 23 8 -0.000047790 0.000003252 -0.000044821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069393 RMS 0.000021086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062619 RMS 0.000012364 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 28 29 30 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09405 0.00002 0.00366 0.00783 0.00820 Eigenvalues --- 0.01175 0.01819 0.02011 0.02071 0.02272 Eigenvalues --- 0.02585 0.02994 0.03305 0.03593 0.03861 Eigenvalues --- 0.04080 0.04683 0.05019 0.05049 0.05329 Eigenvalues --- 0.06458 0.06891 0.07441 0.07577 0.08240 Eigenvalues --- 0.08701 0.08848 0.09619 0.09722 0.10345 Eigenvalues --- 0.11847 0.12982 0.13259 0.14957 0.15236 Eigenvalues --- 0.15771 0.20392 0.22475 0.24943 0.25072 Eigenvalues --- 0.28165 0.29898 0.31212 0.31230 0.31248 Eigenvalues --- 0.31368 0.31474 0.32608 0.33198 0.33444 Eigenvalues --- 0.33605 0.33890 0.33978 0.34034 0.35583 Eigenvalues --- 0.37874 0.43434 0.46595 0.48575 0.55016 Eigenvalues --- 0.58363 0.94923 1.00725 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R15 D63 1 0.55768 0.54505 -0.16088 -0.16011 0.15006 R11 D78 R7 D70 D69 1 -0.14733 0.14443 -0.13840 -0.13596 -0.11308 RFO step: Lambda0=2.693924847D-09 Lambda=-1.20619512D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272199 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81514 0.00003 0.00000 -0.00014 -0.00014 2.81500 R2 2.87627 0.00002 0.00000 -0.00016 -0.00016 2.87611 R3 2.12407 0.00001 0.00000 -0.00003 -0.00003 2.12404 R4 2.12813 0.00001 0.00000 -0.00011 -0.00011 2.12802 R5 4.10213 0.00000 0.00000 -0.00016 -0.00016 4.10197 R6 2.08291 0.00001 0.00000 -0.00002 -0.00002 2.08289 R7 2.63490 0.00002 0.00000 -0.00006 -0.00006 2.63485 R8 2.81537 -0.00004 0.00000 0.00017 0.00017 2.81554 R9 4.10091 0.00001 0.00000 0.00026 0.00026 4.10117 R10 2.08299 -0.00002 0.00000 0.00002 0.00002 2.08302 R11 2.63512 -0.00006 0.00000 0.00010 0.00010 2.63522 R12 2.12410 -0.00001 0.00000 -0.00003 -0.00003 2.12407 R13 2.12816 -0.00001 0.00000 0.00004 0.00004 2.12820 R14 2.06466 0.00000 0.00000 0.00002 0.00002 2.06469 R15 2.66463 0.00003 0.00000 -0.00012 -0.00012 2.66451 R16 2.81232 -0.00005 0.00000 0.00025 0.00025 2.81257 R17 2.06470 -0.00001 0.00000 0.00004 0.00004 2.06474 R18 2.81245 -0.00006 0.00000 0.00029 0.00029 2.81275 R19 2.07776 -0.00001 0.00000 0.00001 0.00001 2.07776 R20 2.63949 0.00001 0.00000 -0.00005 -0.00005 2.63945 R21 2.07771 0.00001 0.00000 -0.00001 -0.00001 2.07770 R22 2.30650 -0.00003 0.00000 0.00002 0.00002 2.30652 R23 2.66390 -0.00003 0.00000 0.00009 0.00009 2.66398 R24 2.30650 -0.00004 0.00000 0.00005 0.00005 2.30655 R25 2.66382 -0.00002 0.00000 0.00007 0.00007 2.66389 A1 1.98128 -0.00002 0.00000 0.00010 0.00010 1.98137 A2 1.92413 0.00001 0.00000 -0.00020 -0.00020 1.92393 A3 1.87294 0.00001 0.00000 0.00033 0.00033 1.87327 A4 1.92032 0.00001 0.00000 -0.00018 -0.00017 1.92014 A5 1.90513 0.00000 0.00000 0.00014 0.00014 1.90526 A6 1.85509 0.00000 0.00000 -0.00019 -0.00019 1.85490 A7 1.74178 0.00000 0.00000 -0.00047 -0.00047 1.74131 A8 2.02213 0.00001 0.00000 -0.00034 -0.00034 2.02179 A9 2.08911 -0.00001 0.00000 0.00058 0.00058 2.08969 A10 1.70246 0.00000 0.00000 0.00071 0.00071 1.70318 A11 1.61840 0.00000 0.00000 -0.00027 -0.00027 1.61813 A12 2.10287 0.00001 0.00000 -0.00023 -0.00023 2.10264 A13 1.74186 0.00000 0.00000 0.00036 0.00036 1.74223 A14 2.02204 0.00000 0.00000 0.00022 0.00022 2.02226 A15 2.08908 0.00001 0.00000 -0.00049 -0.00050 2.08859 A16 1.70288 0.00000 0.00000 -0.00041 -0.00041 1.70247 A17 1.61858 0.00000 0.00000 0.00026 0.00026 1.61884 A18 2.10272 0.00000 0.00000 0.00019 0.00019 2.10291 A19 1.98124 0.00001 0.00000 -0.00008 -0.00009 1.98115 A20 1.92024 0.00000 0.00000 0.00005 0.00005 1.92029 A21 1.90514 0.00000 0.00000 -0.00020 -0.00020 1.90494 A22 1.92420 -0.00001 0.00000 0.00019 0.00019 1.92438 A23 1.87307 -0.00001 0.00000 -0.00029 -0.00028 1.87279 A24 1.85500 0.00000 0.00000 0.00035 0.00035 1.85535 A25 1.56389 0.00000 0.00000 0.00080 0.00080 1.56468 A26 1.87516 0.00000 0.00000 -0.00047 -0.00047 1.87469 A27 1.73809 0.00000 0.00000 -0.00034 -0.00034 1.73775 A28 2.19883 0.00000 0.00000 -0.00006 -0.00006 2.19876 A29 2.10170 -0.00001 0.00000 0.00004 0.00004 2.10174 A30 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86728 A31 1.87518 0.00000 0.00000 0.00047 0.00047 1.87564 A32 1.56452 0.00000 0.00000 -0.00089 -0.00089 1.56363 A33 1.73814 0.00000 0.00000 0.00061 0.00061 1.73875 A34 2.19871 0.00000 0.00000 -0.00005 -0.00005 2.19866 A35 1.86722 0.00000 0.00000 -0.00005 -0.00005 1.86717 A36 2.10151 0.00000 0.00000 0.00007 0.00007 2.10158 A37 2.10781 -0.00001 0.00000 0.00021 0.00021 2.10801 A38 2.06150 0.00002 0.00000 -0.00019 -0.00019 2.06131 A39 2.10128 0.00000 0.00000 0.00003 0.00003 2.10131 A40 2.06152 -0.00001 0.00000 0.00015 0.00015 2.06168 A41 2.10780 0.00001 0.00000 -0.00008 -0.00007 2.10772 A42 2.10129 0.00000 0.00000 -0.00009 -0.00009 2.10120 A43 2.35361 0.00000 0.00000 -0.00001 -0.00001 2.35360 A44 1.90334 -0.00002 0.00000 0.00011 0.00011 1.90345 A45 2.02624 0.00002 0.00000 -0.00010 -0.00010 2.02613 A46 2.35353 0.00000 0.00000 0.00001 0.00001 2.35353 A47 1.90335 -0.00002 0.00000 0.00013 0.00013 1.90348 A48 2.02631 0.00001 0.00000 -0.00013 -0.00013 2.02618 A49 1.88343 0.00003 0.00000 -0.00017 -0.00017 1.88326 D1 -1.15135 0.00000 0.00000 -0.00349 -0.00349 -1.15483 D2 -2.95601 -0.00001 0.00000 -0.00395 -0.00395 -2.95997 D3 0.57413 0.00000 0.00000 -0.00393 -0.00393 0.57020 D4 1.01211 0.00000 0.00000 -0.00380 -0.00380 1.00831 D5 -0.79255 0.00000 0.00000 -0.00427 -0.00427 -0.79682 D6 2.73759 0.00000 0.00000 -0.00425 -0.00425 2.73334 D7 3.02528 0.00000 0.00000 -0.00395 -0.00394 3.02134 D8 1.22062 0.00000 0.00000 -0.00441 -0.00441 1.21620 D9 -1.53242 0.00000 0.00000 -0.00439 -0.00439 -1.53682 D10 -0.00043 0.00000 0.00000 0.00520 0.00520 0.00477 D11 2.16510 0.00000 0.00000 0.00542 0.00542 2.17051 D12 -2.08890 0.00000 0.00000 0.00575 0.00575 -2.08315 D13 -2.16596 0.00000 0.00000 0.00553 0.00553 -2.16043 D14 -0.00043 0.00000 0.00000 0.00574 0.00574 0.00531 D15 2.02876 0.00000 0.00000 0.00608 0.00608 2.03484 D16 2.08789 0.00000 0.00000 0.00577 0.00577 2.09366 D17 -2.02977 0.00000 0.00000 0.00599 0.00599 -2.02378 D18 -0.00058 0.00000 0.00000 0.00633 0.00633 0.00575 D19 -2.97987 0.00000 0.00000 -0.00193 -0.00193 -2.98180 D20 1.07178 0.00000 0.00000 -0.00207 -0.00207 1.06971 D21 -0.87118 -0.00001 0.00000 -0.00177 -0.00177 -0.87295 D22 -0.92051 0.00000 0.00000 -0.00221 -0.00221 -0.92273 D23 3.13113 0.00000 0.00000 -0.00235 -0.00235 3.12879 D24 1.18818 0.00000 0.00000 -0.00205 -0.00205 1.18613 D25 1.19554 0.00001 0.00000 -0.00240 -0.00240 1.19314 D26 -1.03600 0.00001 0.00000 -0.00253 -0.00253 -1.03853 D27 -2.97895 0.00001 0.00000 -0.00223 -0.00223 -2.98119 D28 -0.59962 0.00000 0.00000 0.00056 0.00056 -0.59907 D29 2.71101 0.00000 0.00000 0.00063 0.00063 2.71164 D30 1.19634 0.00000 0.00000 -0.00004 -0.00004 1.19629 D31 -1.77621 0.00000 0.00000 0.00003 0.00003 -1.77618 D32 2.94870 0.00000 0.00000 0.00059 0.00059 2.94929 D33 -0.02385 0.00000 0.00000 0.00066 0.00066 -0.02319 D34 1.15226 0.00000 0.00000 -0.00343 -0.00343 1.14883 D35 -1.01112 0.00000 0.00000 -0.00358 -0.00358 -1.01470 D36 -3.02429 0.00000 0.00000 -0.00393 -0.00393 -3.02822 D37 2.95742 0.00000 0.00000 -0.00364 -0.00364 2.95378 D38 0.79404 -0.00001 0.00000 -0.00378 -0.00378 0.79026 D39 -1.21912 0.00000 0.00000 -0.00414 -0.00414 -1.22326 D40 -0.57348 0.00000 0.00000 -0.00383 -0.00383 -0.57730 D41 -2.73686 -0.00001 0.00000 -0.00397 -0.00397 -2.74083 D42 1.53316 0.00000 0.00000 -0.00432 -0.00432 1.52884 D43 -1.07145 0.00000 0.00000 -0.00210 -0.00210 -1.07355 D44 2.98007 -0.00001 0.00000 -0.00181 -0.00181 2.97826 D45 0.87144 0.00000 0.00000 -0.00176 -0.00176 0.86968 D46 -3.13084 0.00000 0.00000 -0.00231 -0.00231 -3.13315 D47 0.92068 0.00000 0.00000 -0.00202 -0.00202 0.91866 D48 -1.18795 0.00000 0.00000 -0.00197 -0.00197 -1.18992 D49 1.03635 0.00000 0.00000 -0.00249 -0.00249 1.03386 D50 -1.19532 0.00000 0.00000 -0.00220 -0.00220 -1.19751 D51 2.97925 0.00000 0.00000 -0.00215 -0.00216 2.97709 D52 -2.71115 0.00000 0.00000 0.00073 0.00073 -2.71042 D53 0.59964 0.00000 0.00000 0.00042 0.00042 0.60006 D54 1.77587 0.00000 0.00000 0.00024 0.00024 1.77612 D55 -1.19653 0.00000 0.00000 -0.00006 -0.00006 -1.19659 D56 0.02294 0.00000 0.00000 0.00054 0.00054 0.02348 D57 -2.94946 0.00000 0.00000 0.00023 0.00023 -2.94923 D58 -0.00024 0.00000 0.00000 0.00299 0.00299 0.00275 D59 1.79229 0.00000 0.00000 0.00216 0.00216 1.79445 D60 -1.85326 0.00000 0.00000 0.00213 0.00213 -1.85113 D61 -1.79196 0.00000 0.00000 0.00235 0.00235 -1.78961 D62 0.00057 0.00000 0.00000 0.00152 0.00152 0.00209 D63 2.63820 0.00000 0.00000 0.00149 0.00149 2.63969 D64 1.85275 0.00000 0.00000 0.00241 0.00241 1.85516 D65 -2.63791 0.00000 0.00000 0.00158 0.00158 -2.63633 D66 -0.00027 0.00000 0.00000 0.00155 0.00155 0.00128 D67 -1.20514 0.00000 0.00000 -0.00195 -0.00195 -1.20709 D68 1.93937 0.00000 0.00000 -0.00176 -0.00176 1.93761 D69 0.45680 0.00000 0.00000 -0.00120 -0.00120 0.45560 D70 -2.68187 0.00000 0.00000 -0.00101 -0.00101 -2.68288 D71 3.12890 0.00000 0.00000 -0.00129 -0.00129 3.12761 D72 -0.00977 0.00000 0.00000 -0.00110 -0.00110 -0.01088 D73 1.20557 0.00000 0.00000 -0.00302 -0.00301 1.20256 D74 -1.93893 0.00000 0.00000 -0.00226 -0.00225 -1.94118 D75 -3.12846 0.00000 0.00000 -0.00228 -0.00228 -3.13074 D76 0.01023 0.00000 0.00000 -0.00152 -0.00152 0.00871 D77 -0.45711 0.00000 0.00000 -0.00235 -0.00235 -0.45946 D78 2.68157 0.00000 0.00000 -0.00159 -0.00159 2.67998 D79 -0.00019 0.00000 0.00000 0.00110 0.00110 0.00091 D80 2.97301 0.00000 0.00000 0.00103 0.00103 2.97404 D81 -2.97325 0.00000 0.00000 0.00078 0.00078 -2.97247 D82 -0.00005 0.00000 0.00000 0.00071 0.00071 0.00066 D83 0.01617 0.00000 0.00000 0.00015 0.00015 0.01632 D84 -3.12312 0.00000 0.00000 0.00030 0.00030 -3.12282 D85 -0.01634 0.00000 0.00000 0.00082 0.00082 -0.01552 D86 3.12296 0.00000 0.00000 0.00142 0.00142 3.12438 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010958 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-5.907877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989357 0.742998 1.448053 2 6 0 -1.396243 1.344405 0.147376 3 6 0 -1.381188 -1.366418 0.128067 4 6 0 -0.984333 -0.778935 1.438500 5 1 0 0.020333 1.129134 1.755927 6 1 0 -1.716956 1.105374 2.227401 7 1 0 0.026223 -1.162429 1.746900 8 1 0 -1.714092 -1.155542 2.209173 9 6 0 0.272273 0.712124 -1.088778 10 1 0 -0.089163 1.355887 -1.894181 11 6 0 0.281433 -0.697824 -1.096120 12 1 0 -0.070011 -1.337716 -1.909032 13 1 0 -1.215741 -2.450565 0.017220 14 1 0 -1.243834 2.431890 0.052322 15 6 0 -2.318845 -0.708822 -0.667538 16 1 0 -2.922213 -1.263089 -1.400779 17 6 0 -2.326816 0.687850 -0.657013 18 1 0 -2.937034 1.246058 -1.381496 19 6 0 1.401172 1.149797 -0.223208 20 6 0 1.414983 -1.129666 -0.233544 21 8 0 1.855079 2.229965 0.118790 22 8 0 1.880876 -2.207398 0.099987 23 8 0 2.059321 0.011650 0.285487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489633 0.000000 3 C 2.519034 2.710934 0.000000 4 C 1.521972 2.518977 1.489921 0.000000 5 H 1.123994 2.154174 3.292715 2.179643 0.000000 6 H 1.126100 2.118136 3.260322 2.170190 1.800285 7 H 2.179762 3.296377 2.154771 1.124012 2.291588 8 H 2.170023 3.256036 2.118088 1.126196 2.904033 9 C 2.833403 2.170668 2.921469 3.192091 2.886125 10 H 3.515183 2.424158 3.629017 4.057778 3.658784 11 C 3.188054 2.920887 2.170244 2.834262 3.397076 12 H 4.055192 3.630630 2.422763 3.514853 4.418760 13 H 3.506762 3.801490 1.102286 2.206339 4.167161 14 H 2.205715 1.102219 3.801545 3.506883 2.489490 15 C 2.889817 2.393955 1.394496 2.494239 3.837059 16 H 3.984490 3.394760 2.173202 3.471497 4.934177 17 C 2.494623 1.394300 2.393863 2.888753 3.395015 18 H 3.471723 2.172823 3.394771 3.983217 4.313133 19 C 2.945034 2.828557 3.767792 3.488827 2.413321 20 C 3.480731 3.764189 2.829380 2.945414 3.317412 21 O 3.474021 3.369885 4.838128 4.342508 2.694130 22 O 4.331322 4.832914 3.368842 3.470093 4.163677 23 O 3.343780 3.706243 3.709576 3.349372 2.751079 6 7 8 9 10 6 H 0.000000 7 H 2.900429 0.000000 8 H 2.260991 1.800678 0.000000 9 C 3.886994 3.408160 4.279053 0.000000 10 H 4.438458 4.428623 5.077911 1.092585 0.000000 11 C 4.276783 2.892015 3.888005 1.409997 2.234273 12 H 5.078503 3.661396 4.437995 2.234238 2.693712 13 H 4.216731 2.488687 2.594243 3.666063 4.405873 14 H 2.591227 4.171782 4.212222 2.560915 2.505977 15 C 3.469041 3.396264 2.973339 2.985033 3.277066 16 H 4.497327 4.314081 3.808264 3.768760 3.889557 17 C 2.977600 3.839157 3.462448 2.634819 2.642716 18 H 3.812154 4.936453 4.489563 3.266561 2.895735 19 C 3.966129 3.334396 4.575580 1.488349 2.248494 20 C 4.567352 2.419067 3.969716 2.330108 3.346363 21 O 4.297718 4.183753 5.345123 2.503465 2.931918 22 O 5.333361 2.691471 4.298704 3.538979 4.533736 23 O 4.384921 2.765442 4.393353 2.360680 3.342741 11 12 13 14 15 11 C 0.000000 12 H 1.092612 0.000000 13 H 2.559913 2.502314 0.000000 14 H 3.666125 4.408480 4.882662 0.000000 15 C 2.635384 2.644630 2.172418 3.396751 0.000000 16 H 3.267367 2.898094 2.516519 4.310606 1.099504 17 C 2.985946 3.280798 3.396871 2.172022 1.396735 18 H 3.770762 3.895383 4.310949 2.515742 2.171049 19 C 2.330128 3.345759 4.457426 2.952243 4.182155 20 C 1.488443 2.248500 2.954381 4.453730 3.782451 21 O 3.538971 4.532812 5.598894 3.106196 5.164922 22 O 2.503538 2.932313 3.107252 5.593664 4.524652 23 O 2.360737 3.342269 4.106154 4.101556 4.538246 16 17 18 19 20 16 H 0.000000 17 C 2.171140 0.000000 18 H 2.509265 1.099471 0.000000 19 C 5.089239 3.781465 4.491206 0.000000 20 C 4.493497 4.181358 5.089393 2.279528 0.000000 21 O 6.110077 4.524183 5.116960 1.220556 3.406603 22 O 5.119930 5.163350 6.110107 3.406659 1.220575 23 O 5.411482 4.536932 5.409821 1.409720 1.409669 21 22 23 21 O 0.000000 22 O 4.437478 0.000000 23 O 2.233926 2.233926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961941 0.757718 1.440711 2 6 0 -1.366975 1.357386 0.138653 3 6 0 -1.374524 -1.353524 0.129999 4 6 0 -0.969604 -0.764230 1.437148 5 1 0 0.051674 1.136635 1.744633 6 1 0 -1.684600 1.129198 2.220370 7 1 0 0.038475 -1.154915 1.744629 8 1 0 -1.700592 -1.131718 2.211051 9 6 0 0.293207 0.706382 -1.099002 10 1 0 -0.064821 1.349969 -1.906067 11 6 0 0.290617 -0.703611 -1.100806 12 1 0 -0.068118 -1.343738 -1.910341 13 1 0 -1.218374 -2.439438 0.023032 14 1 0 -1.205755 2.443182 0.038946 15 6 0 -2.308611 -0.691266 -0.665937 16 1 0 -2.918354 -1.243361 -1.395535 17 6 0 -2.304935 0.705455 -0.660902 18 1 0 -2.912250 1.265879 -1.386112 19 6 0 1.427813 1.138029 -0.237880 20 6 0 1.422632 -1.141493 -0.239259 21 8 0 1.891523 2.215712 0.098764 22 8 0 1.880351 -2.221751 0.097399 23 8 0 2.077706 -0.003557 0.273717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201229 0.8807572 0.6753745 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 470.5527816751 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001047 -0.000016 0.001289 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504189632234E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026842 0.000008651 0.000044048 2 6 -0.000011632 0.000069135 -0.000047045 3 6 -0.000057208 0.000056337 0.000031463 4 6 -0.000039037 -0.000100764 -0.000099237 5 1 0.000019270 0.000028785 0.000051415 6 1 -0.000038017 0.000003804 0.000019856 7 1 -0.000008085 -0.000010688 -0.000037779 8 1 0.000029246 -0.000028371 -0.000006368 9 6 0.000142677 0.000086630 0.000082376 10 1 0.000021495 0.000009629 0.000021594 11 6 0.000143489 -0.000114967 0.000087889 12 1 0.000012840 -0.000005098 0.000025677 13 1 -0.000010154 0.000041835 0.000014386 14 1 0.000023671 0.000033092 -0.000027749 15 6 0.000091211 -0.000095965 0.000082623 16 1 0.000021573 0.000000069 0.000017777 17 6 -0.000045878 -0.000000285 -0.000016913 18 1 -0.000006648 0.000012994 -0.000015110 19 6 -0.000000938 0.000011971 -0.000027113 20 6 -0.000065731 -0.000042295 0.000022183 21 8 -0.000045943 -0.000041785 -0.000023872 22 8 -0.000030057 0.000074936 -0.000064708 23 8 -0.000172989 0.000002351 -0.000135393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172989 RMS 0.000057636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203763 RMS 0.000036603 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 14 22 23 24 25 26 27 28 29 30 33 34 35 36 37 38 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 --- -0.09470 0.00186 0.00362 0.00807 0.00823 Eigenvalues --- 0.01189 0.01804 0.02009 0.02063 0.02273 Eigenvalues --- 0.02575 0.02962 0.03316 0.03591 0.03866 Eigenvalues --- 0.04063 0.04678 0.05018 0.05047 0.05334 Eigenvalues --- 0.06436 0.06886 0.07438 0.07576 0.08239 Eigenvalues --- 0.08704 0.08829 0.09610 0.09715 0.10342 Eigenvalues --- 0.11847 0.12980 0.13255 0.14956 0.15231 Eigenvalues --- 0.15771 0.20392 0.22493 0.24943 0.25075 Eigenvalues --- 0.28188 0.29909 0.31213 0.31233 0.31248 Eigenvalues --- 0.31373 0.31481 0.32747 0.33206 0.33452 Eigenvalues --- 0.33623 0.33897 0.33981 0.34049 0.35589 Eigenvalues --- 0.38063 0.43435 0.46785 0.48988 0.55137 Eigenvalues --- 0.58418 0.94924 1.00773 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R15 R11 1 0.55403 0.55043 -0.16274 -0.16161 -0.14703 D63 D78 R7 D70 D28 1 0.14549 0.14452 -0.13916 -0.12983 0.10993 RFO step: Lambda0=1.854042940D-09 Lambda=-1.81091458D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243665 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81500 0.00010 0.00000 0.00029 0.00029 2.81529 R2 2.87611 0.00009 0.00000 0.00024 0.00024 2.87635 R3 2.12404 0.00004 0.00000 0.00006 0.00006 2.12410 R4 2.12802 0.00004 0.00000 0.00013 0.00013 2.12815 R5 4.10197 0.00001 0.00000 -0.00047 -0.00047 4.10150 R6 2.08289 0.00004 0.00000 0.00007 0.00007 2.08296 R7 2.63485 0.00004 0.00000 0.00015 0.00015 2.63500 R8 2.81554 -0.00012 0.00000 -0.00034 -0.00034 2.81520 R9 4.10117 0.00000 0.00000 0.00030 0.00030 4.10146 R10 2.08302 -0.00004 0.00000 -0.00009 -0.00009 2.08293 R11 2.63522 -0.00012 0.00000 -0.00026 -0.00026 2.63496 R12 2.12407 -0.00001 0.00000 0.00001 0.00001 2.12408 R13 2.12820 -0.00001 0.00000 -0.00006 -0.00006 2.12814 R14 2.06469 -0.00002 0.00000 -0.00002 -0.00002 2.06467 R15 2.66451 0.00009 0.00000 0.00025 0.00025 2.66476 R16 2.81257 -0.00018 0.00000 -0.00037 -0.00037 2.81221 R17 2.06474 -0.00002 0.00000 -0.00007 -0.00007 2.06467 R18 2.81275 -0.00020 0.00000 -0.00055 -0.00055 2.81220 R19 2.07776 -0.00002 0.00000 -0.00004 -0.00004 2.07772 R20 2.63945 0.00006 0.00000 0.00006 0.00006 2.63951 R21 2.07770 0.00002 0.00000 0.00004 0.00004 2.07774 R22 2.30652 -0.00006 0.00000 -0.00005 -0.00005 2.30647 R23 2.66398 -0.00008 0.00000 -0.00017 -0.00017 2.66381 R24 2.30655 -0.00010 0.00000 -0.00009 -0.00009 2.30647 R25 2.66389 -0.00007 0.00000 -0.00010 -0.00010 2.66379 A1 1.98137 -0.00004 0.00000 -0.00013 -0.00014 1.98124 A2 1.92393 0.00002 0.00000 0.00023 0.00024 1.92416 A3 1.87327 0.00002 0.00000 -0.00024 -0.00024 1.87304 A4 1.92014 0.00002 0.00000 0.00015 0.00015 1.92030 A5 1.90526 0.00001 0.00000 -0.00012 -0.00012 1.90514 A6 1.85490 -0.00001 0.00000 0.00010 0.00010 1.85500 A7 1.74131 0.00000 0.00000 0.00044 0.00044 1.74175 A8 2.02179 0.00002 0.00000 0.00033 0.00033 2.02212 A9 2.08969 -0.00003 0.00000 -0.00061 -0.00061 2.08908 A10 1.70318 -0.00001 0.00000 -0.00050 -0.00050 1.70268 A11 1.61813 0.00000 0.00000 0.00042 0.00042 1.61855 A12 2.10264 0.00001 0.00000 0.00014 0.00014 2.10278 A13 1.74223 0.00001 0.00000 -0.00032 -0.00032 1.74190 A14 2.02226 -0.00001 0.00000 -0.00018 -0.00018 2.02208 A15 2.08859 0.00002 0.00000 0.00047 0.00047 2.08905 A16 1.70247 0.00000 0.00000 0.00016 0.00016 1.70263 A17 1.61884 0.00000 0.00000 -0.00036 -0.00036 1.61848 A18 2.10291 0.00000 0.00000 -0.00008 -0.00008 2.10283 A19 1.98115 0.00004 0.00000 0.00013 0.00012 1.98127 A20 1.92029 0.00000 0.00000 0.00003 0.00003 1.92032 A21 1.90494 0.00001 0.00000 0.00020 0.00020 1.90515 A22 1.92438 -0.00003 0.00000 -0.00025 -0.00025 1.92413 A23 1.87279 -0.00003 0.00000 0.00017 0.00017 1.87296 A24 1.85535 0.00000 0.00000 -0.00029 -0.00029 1.85506 A25 1.56468 0.00000 0.00000 -0.00048 -0.00048 1.56421 A26 1.87469 -0.00001 0.00000 0.00046 0.00046 1.87515 A27 1.73775 0.00000 0.00000 0.00053 0.00053 1.73828 A28 2.19876 0.00000 0.00000 0.00001 0.00001 2.19878 A29 2.10174 -0.00002 0.00000 -0.00023 -0.00023 2.10152 A30 1.86728 0.00001 0.00000 -0.00001 -0.00001 1.86727 A31 1.87564 0.00000 0.00000 -0.00046 -0.00047 1.87518 A32 1.56363 0.00000 0.00000 0.00064 0.00064 1.56428 A33 1.73875 -0.00001 0.00000 -0.00066 -0.00066 1.73809 A34 2.19866 0.00000 0.00000 0.00010 0.00010 2.19876 A35 1.86717 0.00001 0.00000 0.00011 0.00011 1.86728 A36 2.10158 -0.00001 0.00000 -0.00002 -0.00002 2.10156 A37 2.10801 -0.00004 0.00000 -0.00024 -0.00024 2.10777 A38 2.06131 0.00005 0.00000 0.00021 0.00021 2.06153 A39 2.10131 -0.00001 0.00000 -0.00001 -0.00001 2.10130 A40 2.06168 -0.00003 0.00000 -0.00015 -0.00015 2.06153 A41 2.10772 0.00001 0.00000 0.00005 0.00005 2.10777 A42 2.10120 0.00002 0.00000 0.00009 0.00009 2.10130 A43 2.35360 0.00000 0.00000 -0.00001 -0.00001 2.35359 A44 1.90345 -0.00007 0.00000 -0.00019 -0.00019 1.90326 A45 2.02613 0.00006 0.00000 0.00020 0.00020 2.02633 A46 2.35353 0.00000 0.00000 0.00003 0.00003 2.35356 A47 1.90348 -0.00006 0.00000 -0.00021 -0.00021 1.90326 A48 2.02618 0.00005 0.00000 0.00018 0.00018 2.02635 A49 1.88326 0.00010 0.00000 0.00030 0.00030 1.88356 D1 -1.15483 0.00001 0.00000 0.00287 0.00287 -1.15196 D2 -2.95997 0.00001 0.00000 0.00311 0.00311 -2.95686 D3 0.57020 0.00000 0.00000 0.00347 0.00347 0.57367 D4 1.00831 0.00001 0.00000 0.00315 0.00315 1.01147 D5 -0.79682 0.00001 0.00000 0.00339 0.00339 -0.79343 D6 2.73334 0.00000 0.00000 0.00376 0.00375 2.73710 D7 3.02134 0.00001 0.00000 0.00327 0.00327 3.02460 D8 1.21620 0.00001 0.00000 0.00351 0.00351 1.21971 D9 -1.53682 0.00000 0.00000 0.00387 0.00387 -1.53295 D10 0.00477 -0.00001 0.00000 -0.00456 -0.00456 0.00021 D11 2.17051 -0.00002 0.00000 -0.00478 -0.00478 2.16574 D12 -2.08315 -0.00001 0.00000 -0.00500 -0.00500 -2.08814 D13 -2.16043 -0.00002 0.00000 -0.00489 -0.00489 -2.16532 D14 0.00531 -0.00002 0.00000 -0.00511 -0.00511 0.00021 D15 2.03484 -0.00001 0.00000 -0.00533 -0.00533 2.02951 D16 2.09366 -0.00001 0.00000 -0.00503 -0.00503 2.08863 D17 -2.02378 -0.00002 0.00000 -0.00525 -0.00525 -2.02903 D18 0.00575 -0.00001 0.00000 -0.00547 -0.00547 0.00028 D19 -2.98180 -0.00001 0.00000 0.00198 0.00197 -2.97983 D20 1.06971 -0.00001 0.00000 0.00204 0.00204 1.07175 D21 -0.87295 -0.00002 0.00000 0.00170 0.00170 -0.87125 D22 -0.92273 0.00001 0.00000 0.00229 0.00229 -0.92044 D23 3.12879 0.00001 0.00000 0.00235 0.00235 3.13114 D24 1.18613 0.00000 0.00000 0.00201 0.00201 1.18814 D25 1.19314 0.00003 0.00000 0.00244 0.00244 1.19558 D26 -1.03853 0.00002 0.00000 0.00250 0.00250 -1.03602 D27 -2.98119 0.00001 0.00000 0.00216 0.00216 -2.97902 D28 -0.59907 0.00001 0.00000 -0.00057 -0.00057 -0.59963 D29 2.71164 0.00001 0.00000 -0.00052 -0.00052 2.71112 D30 1.19629 0.00000 0.00000 0.00009 0.00008 1.19638 D31 -1.77618 0.00000 0.00000 0.00013 0.00013 -1.77605 D32 2.94929 -0.00001 0.00000 -0.00022 -0.00022 2.94906 D33 -0.02319 0.00000 0.00000 -0.00018 -0.00018 -0.02337 D34 1.14883 0.00001 0.00000 0.00282 0.00282 1.15165 D35 -1.01470 0.00000 0.00000 0.00289 0.00289 -1.01181 D36 -3.02822 0.00002 0.00000 0.00327 0.00327 -3.02495 D37 2.95378 0.00001 0.00000 0.00278 0.00278 2.95657 D38 0.79026 -0.00001 0.00000 0.00285 0.00285 0.79311 D39 -1.22326 0.00002 0.00000 0.00323 0.00323 -1.22003 D40 -0.57730 0.00000 0.00000 0.00332 0.00332 -0.57399 D41 -2.74083 -0.00001 0.00000 0.00338 0.00338 -2.73744 D42 1.52884 0.00002 0.00000 0.00377 0.00377 1.53260 D43 -1.07355 -0.00001 0.00000 0.00206 0.00206 -1.07149 D44 2.97826 -0.00002 0.00000 0.00181 0.00181 2.98007 D45 0.86968 0.00000 0.00000 0.00177 0.00177 0.87146 D46 -3.13315 0.00000 0.00000 0.00229 0.00229 -3.13086 D47 0.91866 0.00000 0.00000 0.00204 0.00204 0.92070 D48 -1.18992 0.00001 0.00000 0.00200 0.00200 -1.18792 D49 1.03386 0.00000 0.00000 0.00241 0.00241 1.03627 D50 -1.19751 0.00000 0.00000 0.00216 0.00216 -1.19535 D51 2.97709 0.00001 0.00000 0.00212 0.00212 2.97921 D52 -2.71042 0.00001 0.00000 -0.00063 -0.00063 -2.71105 D53 0.60006 0.00001 0.00000 -0.00038 -0.00038 0.59968 D54 1.77612 -0.00001 0.00000 -0.00013 -0.00013 1.77599 D55 -1.19659 0.00000 0.00000 0.00013 0.00013 -1.19646 D56 0.02348 0.00000 0.00000 -0.00009 -0.00009 0.02339 D57 -2.94923 0.00000 0.00000 0.00017 0.00017 -2.94906 D58 0.00275 -0.00001 0.00000 -0.00288 -0.00288 -0.00013 D59 1.79445 0.00000 0.00000 -0.00235 -0.00236 1.79210 D60 -1.85113 0.00000 0.00000 -0.00199 -0.00199 -1.85312 D61 -1.78961 0.00000 0.00000 -0.00263 -0.00263 -1.79224 D62 0.00209 0.00000 0.00000 -0.00210 -0.00210 -0.00002 D63 2.63969 0.00000 0.00000 -0.00174 -0.00174 2.63795 D64 1.85516 0.00000 0.00000 -0.00210 -0.00210 1.85306 D65 -2.63633 0.00000 0.00000 -0.00158 -0.00158 -2.63790 D66 0.00128 0.00000 0.00000 -0.00121 -0.00121 0.00007 D67 -1.20709 0.00000 0.00000 0.00185 0.00185 -1.20524 D68 1.93761 0.00000 0.00000 0.00164 0.00164 1.93925 D69 0.45560 0.00000 0.00000 0.00156 0.00156 0.45716 D70 -2.68288 0.00000 0.00000 0.00134 0.00134 -2.68154 D71 3.12761 0.00001 0.00000 0.00114 0.00114 3.12875 D72 -0.01088 0.00000 0.00000 0.00093 0.00093 -0.00995 D73 1.20256 0.00001 0.00000 0.00267 0.00267 1.20523 D74 -1.94118 -0.00001 0.00000 0.00185 0.00186 -1.93933 D75 -3.13074 0.00002 0.00000 0.00194 0.00194 -3.12880 D76 0.00871 0.00000 0.00000 0.00112 0.00112 0.00983 D77 -0.45946 0.00002 0.00000 0.00232 0.00232 -0.45714 D78 2.67998 0.00000 0.00000 0.00150 0.00150 2.68148 D79 0.00091 0.00000 0.00000 -0.00087 -0.00087 0.00004 D80 2.97404 0.00000 0.00000 -0.00092 -0.00092 2.97313 D81 -2.97247 0.00001 0.00000 -0.00059 -0.00059 -2.97306 D82 0.00066 0.00000 0.00000 -0.00064 -0.00064 0.00002 D83 0.01632 0.00000 0.00000 -0.00022 -0.00022 0.01610 D84 -3.12282 -0.00001 0.00000 -0.00039 -0.00039 -3.12321 D85 -0.01552 0.00000 0.00000 -0.00054 -0.00054 -0.01605 D86 3.12438 -0.00001 0.00000 -0.00119 -0.00118 3.12320 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009782 0.001800 NO RMS Displacement 0.002437 0.001200 NO Predicted change in Energy=-9.045298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991243 0.744622 1.448178 2 6 0 -1.396585 1.345048 0.146390 3 6 0 -1.380720 -1.365873 0.129109 4 6 0 -0.982498 -0.777422 1.438487 5 1 0 0.016649 1.133350 1.758796 6 1 0 -1.721997 1.105043 2.225581 7 1 0 0.029734 -1.158484 1.744407 8 1 0 -1.709218 -1.156085 2.210973 9 6 0 0.272812 0.712216 -1.087852 10 1 0 -0.087205 1.357248 -1.892865 11 6 0 0.280966 -0.697862 -1.096940 12 1 0 -0.071646 -1.336569 -1.910228 13 1 0 -1.215278 -2.450062 0.019117 14 1 0 -1.243932 2.432437 0.050215 15 6 0 -2.318666 -0.709151 -0.666637 16 1 0 -2.922079 -1.264341 -1.399113 17 6 0 -2.326865 0.687565 -0.657718 18 1 0 -2.936830 1.244943 -1.383083 19 6 0 1.401320 1.147930 -0.221116 20 6 0 1.414437 -1.131646 -0.235733 21 8 0 1.855169 2.227325 0.123293 22 8 0 1.880686 -2.210091 0.094810 23 8 0 2.058853 0.008585 0.285440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489787 0.000000 3 C 2.519092 2.711022 0.000000 4 C 1.522100 2.519099 1.489740 0.000000 5 H 1.124028 2.154506 3.294638 2.179895 0.000000 6 H 1.126171 2.118143 3.258388 2.170265 1.800438 7 H 2.179898 3.294801 2.154432 1.124014 2.291917 8 H 2.170261 3.258206 2.118036 1.126162 2.902515 9 C 2.833784 2.170418 2.921236 3.190175 2.889010 10 H 3.514992 2.423466 3.630007 4.056633 3.659993 11 C 3.190125 2.921220 2.170400 2.833913 3.402709 12 H 4.056587 3.629905 2.423516 3.515137 4.423803 13 H 3.506910 3.801569 1.102241 2.206020 4.169529 14 H 2.206099 1.102256 3.801591 3.506971 2.489165 15 C 2.889283 2.393947 1.394360 2.494305 3.838129 16 H 3.983858 3.394794 2.172915 3.471461 4.935325 17 C 2.494382 1.394380 2.393929 2.889219 3.395633 18 H 3.471552 2.172939 3.394785 3.983796 4.313571 19 C 2.945090 2.828814 3.765848 3.484803 2.416108 20 C 3.484714 3.765882 2.828582 2.945129 3.325983 21 O 3.472145 3.369399 4.835503 4.337119 2.692918 22 O 4.337039 4.835512 3.369073 3.472151 4.173977 23 O 3.346161 3.707494 3.707322 3.346213 2.757983 6 7 8 9 10 6 H 0.000000 7 H 2.902352 0.000000 8 H 2.261212 1.800456 0.000000 9 C 3.887469 3.402984 4.277995 0.000000 10 H 4.438215 4.424063 5.078312 1.092577 0.000000 11 C 4.278022 2.889384 3.887555 1.410131 2.234395 12 H 5.078389 3.660375 4.438300 2.234384 2.693917 13 H 4.214739 2.488946 2.592795 3.666033 4.407247 14 H 2.592824 4.169799 4.214600 2.560248 2.503919 15 C 3.465868 3.395588 2.975201 2.985543 3.279186 16 H 4.493616 4.313481 3.809917 3.769747 3.892689 17 C 2.975494 3.838184 3.465534 2.635136 2.643887 18 H 3.810229 4.935398 4.493240 3.266919 2.897042 19 C 3.967780 3.326271 4.571541 1.488156 2.248170 20 C 4.571440 2.416418 3.967894 2.330073 3.345984 21 O 4.298284 4.174198 5.339544 2.503254 2.931680 22 O 5.339440 2.693153 4.298428 3.538902 4.533139 23 O 4.388757 2.758253 4.388905 2.360290 3.342075 11 12 13 14 15 11 C 0.000000 12 H 1.092574 0.000000 13 H 2.560182 2.504023 0.000000 14 H 3.666067 4.407152 4.882682 0.000000 15 C 2.635029 2.643723 2.172210 3.396837 0.000000 16 H 3.266758 2.896796 2.516044 4.310788 1.099483 17 C 2.985483 3.279011 3.396827 2.172208 1.396769 18 H 3.769693 3.892475 4.310797 2.516025 2.171153 19 C 2.330066 3.345962 4.455316 2.953124 4.181571 20 C 1.488153 2.248192 2.952722 4.455489 3.781566 21 O 3.538898 4.533118 5.596110 3.106742 5.164086 22 O 2.503240 2.931692 3.106173 5.596275 4.524068 23 O 2.360280 3.342068 4.103146 4.103508 4.536989 16 17 18 19 20 16 H 0.000000 17 C 2.171148 0.000000 18 H 2.509379 1.099492 0.000000 19 C 5.089058 3.781788 4.492118 0.000000 20 C 4.491818 4.181499 5.089018 2.279660 0.000000 21 O 6.109955 4.524406 5.118349 1.220529 3.406733 22 O 5.117891 5.163932 6.109819 3.406744 1.220529 23 O 5.409967 4.537078 5.410120 1.409629 1.409617 21 22 23 21 O 0.000000 22 O 4.437580 0.000000 23 O 2.233962 2.233966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965809 0.761161 1.438872 2 6 0 -1.370661 1.355579 0.134178 3 6 0 -1.370630 -1.355444 0.134292 4 6 0 -0.965954 -0.760939 1.438948 5 1 0 0.045047 1.145981 1.744686 6 1 0 -1.692648 1.130825 2.215605 7 1 0 0.044747 -1.145936 1.745003 8 1 0 -1.693075 -1.130387 2.215507 9 6 0 0.292157 0.705101 -1.099772 10 1 0 -0.065961 1.347046 -1.908093 11 6 0 0.292075 -0.705030 -1.099811 12 1 0 -0.066136 -1.346871 -1.908170 13 1 0 -1.211762 -2.441264 0.030896 14 1 0 -1.211900 2.441418 0.030665 15 6 0 -2.306576 -0.698374 -0.663521 16 1 0 -2.914908 -1.254719 -1.391034 17 6 0 -2.306616 0.698395 -0.663564 18 1 0 -2.915003 1.254660 -1.391105 19 6 0 1.425189 1.139769 -0.238430 20 6 0 1.424991 -1.139892 -0.238419 21 8 0 1.886116 2.218682 0.097996 22 8 0 1.885715 -2.218898 0.097988 23 8 0 2.077245 -0.000123 0.273941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200711 0.8808660 0.6754150 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 470.5603860131 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000938 0.000036 -0.001059 Ang= 0.16 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) = -0.504198412559E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 -0.000002220 -0.000002389 -0.000010409 2 6 0.000000995 -0.000010237 0.000014010 3 6 0.000002866 -0.000004615 -0.000005166 4 6 0.000007151 0.000018295 0.000010778 5 1 -0.000006693 -0.000001631 -0.000002886 6 1 0.000000680 -0.000002224 -0.000006274 7 1 0.000003149 0.000002591 0.000002447 8 1 -0.000000175 0.000001236 0.000005534 9 6 -0.000020869 -0.000019914 -0.000024770 10 1 -0.000004463 -0.000001254 -0.000001957 11 6 -0.000024462 0.000023201 -0.000014588 12 1 -0.000004110 -0.000001547 -0.000001443 13 1 0.000000820 -0.000006354 -0.000002668 14 1 0.000002746 -0.000006602 0.000003049 15 6 -0.000010049 0.000014937 -0.000010614 16 1 -0.000004060 0.000001076 -0.000003129 17 6 0.000006887 -0.000000198 0.000001964 18 1 0.000000066 -0.000003445 0.000002162 19 6 0.000000078 -0.000007639 0.000008721 20 6 0.000005075 0.000005011 -0.000003823 21 8 0.000008238 0.000009865 0.000004059 22 8 0.000008797 -0.000011684 0.000008544 23 8 0.000029551 0.000003522 0.000026458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029551 RMS 0.000009979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034462 RMS 0.000006257 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 22 23 24 25 26 27 28 29 30 33 34 35 36 37 38 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 --- -0.09307 0.00126 0.00362 0.00810 0.00832 Eigenvalues --- 0.01195 0.01779 0.01997 0.02037 0.02270 Eigenvalues --- 0.02571 0.02906 0.03306 0.03578 0.03843 Eigenvalues --- 0.04071 0.04660 0.05017 0.05049 0.05327 Eigenvalues --- 0.06401 0.06883 0.07437 0.07576 0.08239 Eigenvalues --- 0.08723 0.08809 0.09592 0.09708 0.10320 Eigenvalues --- 0.11847 0.12974 0.13248 0.14949 0.15223 Eigenvalues --- 0.15770 0.20392 0.22530 0.24934 0.25086 Eigenvalues --- 0.28215 0.29959 0.31215 0.31236 0.31248 Eigenvalues --- 0.31377 0.31496 0.33064 0.33283 0.33485 Eigenvalues --- 0.33736 0.33926 0.33989 0.34254 0.35596 Eigenvalues --- 0.38258 0.43429 0.46996 0.49376 0.55230 Eigenvalues --- 0.58454 0.94925 1.00866 Eigenvectors required to have negative eigenvalues: R5 R9 R15 D65 D63 1 0.55372 0.55217 -0.16231 -0.15944 0.14581 R11 D78 R7 D70 D28 1 -0.14516 0.14251 -0.13918 -0.13096 0.10969 RFO step: Lambda0=2.725632220D-12 Lambda=-2.60304701D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017699 RMS(Int)= 0.00000002 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 2.81529 -0.00002 0.00000 -0.00007 -0.00007 2.81522 R2 2.87635 -0.00002 0.00000 -0.00005 -0.00005 2.87630 R3 2.12410 -0.00001 0.00000 -0.00003 -0.00003 2.12408 R4 2.12815 -0.00001 0.00000 -0.00002 -0.00002 2.12814 R5 4.10150 0.00000 0.00000 -0.00004 -0.00004 4.10146 R6 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R7 2.63500 -0.00001 0.00000 -0.00001 -0.00001 2.63499 R8 2.81520 0.00002 0.00000 0.00007 0.00007 2.81527 R9 4.10146 0.00000 0.00000 -0.00002 -0.00002 4.10144 R10 2.08293 0.00001 0.00000 0.00002 0.00002 2.08296 R11 2.63496 0.00001 0.00000 0.00004 0.00004 2.63500 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R15 2.66476 -0.00002 0.00000 -0.00005 -0.00005 2.66471 R16 2.81221 0.00003 0.00000 0.00010 0.00010 2.81231 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R18 2.81220 0.00003 0.00000 0.00011 0.00011 2.81231 R19 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R20 2.63951 -0.00001 0.00000 -0.00002 -0.00002 2.63949 R21 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R22 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R23 2.66381 0.00001 0.00000 0.00002 0.00002 2.66384 R24 2.30647 0.00002 0.00000 0.00002 0.00002 2.30648 R25 2.66379 0.00001 0.00000 0.00004 0.00004 2.66383 A1 1.98124 0.00001 0.00000 0.00002 0.00002 1.98125 A2 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A3 1.87304 0.00000 0.00000 -0.00005 -0.00005 1.87299 A4 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A5 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A6 1.85500 0.00000 0.00000 0.00004 0.00004 1.85504 A7 1.74175 0.00000 0.00000 0.00006 0.00006 1.74181 A8 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A9 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08906 A10 1.70268 0.00000 0.00000 -0.00003 -0.00003 1.70265 A11 1.61855 0.00000 0.00000 0.00002 0.00002 1.61857 A12 2.10278 0.00000 0.00000 0.00002 0.00002 2.10280 A13 1.74190 0.00000 0.00000 -0.00004 -0.00004 1.74186 A14 2.02208 0.00000 0.00000 0.00000 0.00000 2.02208 A15 2.08905 0.00000 0.00000 0.00002 0.00002 2.08908 A16 1.70263 0.00000 0.00000 0.00002 0.00002 1.70265 A17 1.61848 0.00000 0.00000 0.00000 0.00000 1.61848 A18 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10282 A19 1.98127 -0.00001 0.00000 -0.00002 -0.00002 1.98125 A20 1.92032 0.00000 0.00000 -0.00002 -0.00002 1.92029 A21 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90513 A22 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A23 1.87296 0.00000 0.00000 0.00005 0.00005 1.87301 A24 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85503 A25 1.56421 0.00000 0.00000 -0.00003 -0.00003 1.56417 A26 1.87515 0.00000 0.00000 0.00002 0.00002 1.87517 A27 1.73828 0.00000 0.00000 -0.00003 -0.00003 1.73825 A28 2.19878 0.00000 0.00000 0.00001 0.00001 2.19879 A29 2.10152 0.00000 0.00000 0.00003 0.00003 2.10155 A30 1.86727 0.00000 0.00000 -0.00002 -0.00002 1.86725 A31 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A32 1.56428 0.00000 0.00000 0.00002 0.00002 1.56429 A33 1.73809 0.00000 0.00000 -0.00004 -0.00004 1.73805 A34 2.19876 0.00000 0.00000 0.00001 0.00001 2.19877 A35 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A36 2.10156 0.00000 0.00000 0.00002 0.00002 2.10158 A37 2.10777 0.00001 0.00000 0.00004 0.00004 2.10781 A38 2.06153 -0.00001 0.00000 -0.00002 -0.00002 2.06151 A39 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A40 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A41 2.10777 0.00000 0.00000 0.00004 0.00004 2.10781 A42 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A43 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A44 1.90326 0.00001 0.00000 0.00006 0.00006 1.90332 A45 2.02633 -0.00001 0.00000 -0.00004 -0.00004 2.02629 A46 2.35356 0.00000 0.00000 0.00000 0.00000 2.35357 A47 1.90326 0.00001 0.00000 0.00005 0.00005 1.90331 A48 2.02635 -0.00001 0.00000 -0.00005 -0.00005 2.02630 A49 1.88356 -0.00002 0.00000 -0.00007 -0.00007 1.88348 D1 -1.15196 0.00000 0.00000 0.00023 0.00023 -1.15173 D2 -2.95686 0.00000 0.00000 0.00024 0.00024 -2.95662 D3 0.57367 0.00000 0.00000 0.00029 0.00029 0.57396 D4 1.01147 0.00000 0.00000 0.00025 0.00025 1.01171 D5 -0.79343 0.00000 0.00000 0.00025 0.00025 -0.79318 D6 2.73710 0.00000 0.00000 0.00031 0.00031 2.73740 D7 3.02460 0.00000 0.00000 0.00026 0.00026 3.02487 D8 1.21971 0.00000 0.00000 0.00027 0.00027 1.21998 D9 -1.53295 0.00000 0.00000 0.00032 0.00032 -1.53263 D10 0.00021 0.00000 0.00000 -0.00036 -0.00036 -0.00015 D11 2.16574 0.00000 0.00000 -0.00035 -0.00035 2.16539 D12 -2.08814 0.00000 0.00000 -0.00040 -0.00040 -2.08854 D13 -2.16532 0.00000 0.00000 -0.00036 -0.00036 -2.16569 D14 0.00021 0.00000 0.00000 -0.00036 -0.00036 -0.00015 D15 2.02951 0.00000 0.00000 -0.00041 -0.00041 2.02911 D16 2.08863 0.00000 0.00000 -0.00041 -0.00041 2.08822 D17 -2.02903 0.00000 0.00000 -0.00041 -0.00041 -2.02943 D18 0.00028 0.00000 0.00000 -0.00045 -0.00045 -0.00017 D19 -2.97983 0.00000 0.00000 0.00012 0.00012 -2.97970 D20 1.07175 0.00000 0.00000 0.00012 0.00012 1.07187 D21 -0.87125 0.00000 0.00000 0.00014 0.00014 -0.87110 D22 -0.92044 0.00000 0.00000 0.00010 0.00010 -0.92034 D23 3.13114 0.00000 0.00000 0.00010 0.00010 3.13124 D24 1.18814 0.00000 0.00000 0.00012 0.00012 1.18826 D25 1.19558 0.00000 0.00000 0.00013 0.00013 1.19571 D26 -1.03602 0.00000 0.00000 0.00012 0.00012 -1.03590 D27 -2.97902 0.00000 0.00000 0.00015 0.00015 -2.97888 D28 -0.59963 0.00000 0.00000 -0.00004 -0.00004 -0.59968 D29 2.71112 0.00000 0.00000 -0.00013 -0.00013 2.71099 D30 1.19638 0.00000 0.00000 0.00004 0.00004 1.19641 D31 -1.77605 0.00000 0.00000 -0.00005 -0.00005 -1.77610 D32 2.94906 0.00000 0.00000 0.00002 0.00002 2.94909 D33 -0.02337 0.00000 0.00000 -0.00007 -0.00007 -0.02343 D34 1.15165 0.00000 0.00000 0.00022 0.00022 1.15187 D35 -1.01181 0.00000 0.00000 0.00024 0.00024 -1.01156 D36 -3.02495 0.00000 0.00000 0.00023 0.00023 -3.02472 D37 2.95657 0.00000 0.00000 0.00022 0.00022 2.95679 D38 0.79311 0.00000 0.00000 0.00025 0.00025 0.79336 D39 -1.22003 0.00000 0.00000 0.00023 0.00023 -1.21980 D40 -0.57399 0.00000 0.00000 0.00024 0.00024 -0.57374 D41 -2.73744 0.00000 0.00000 0.00026 0.00026 -2.73718 D42 1.53260 0.00000 0.00000 0.00025 0.00025 1.53285 D43 -1.07149 0.00000 0.00000 0.00013 0.00013 -1.07136 D44 2.98007 0.00000 0.00000 0.00011 0.00011 2.98018 D45 0.87146 0.00000 0.00000 0.00009 0.00009 0.87154 D46 -3.13086 0.00000 0.00000 0.00013 0.00013 -3.13073 D47 0.92070 0.00000 0.00000 0.00011 0.00011 0.92081 D48 -1.18792 0.00000 0.00000 0.00009 0.00009 -1.18782 D49 1.03627 0.00000 0.00000 0.00014 0.00014 1.03641 D50 -1.19535 0.00000 0.00000 0.00013 0.00013 -1.19523 D51 2.97921 0.00000 0.00000 0.00011 0.00011 2.97932 D52 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D53 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D54 1.77599 0.00000 0.00000 0.00004 0.00004 1.77603 D55 -1.19646 0.00000 0.00000 0.00004 0.00004 -1.19642 D56 0.02339 0.00000 0.00000 0.00002 0.00002 0.02341 D57 -2.94906 0.00000 0.00000 0.00002 0.00002 -2.94904 D58 -0.00013 0.00000 0.00000 -0.00017 -0.00017 -0.00029 D59 1.79210 0.00000 0.00000 -0.00015 -0.00015 1.79194 D60 -1.85312 0.00000 0.00000 -0.00011 -0.00011 -1.85323 D61 -1.79224 0.00000 0.00000 -0.00014 -0.00014 -1.79238 D62 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00015 D63 2.63795 0.00000 0.00000 -0.00009 -0.00009 2.63786 D64 1.85306 0.00000 0.00000 -0.00020 -0.00020 1.85286 D65 -2.63790 0.00000 0.00000 -0.00019 -0.00019 -2.63809 D66 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D67 -1.20524 0.00000 0.00000 -0.00001 -0.00001 -1.20525 D68 1.93925 0.00000 0.00000 0.00008 0.00008 1.93933 D69 0.45716 0.00000 0.00000 -0.00006 -0.00006 0.45710 D70 -2.68154 0.00000 0.00000 0.00003 0.00003 -2.68151 D71 3.12875 0.00000 0.00000 -0.00002 -0.00002 3.12873 D72 -0.00995 0.00000 0.00000 0.00007 0.00007 -0.00988 D73 1.20523 0.00000 0.00000 0.00013 0.00013 1.20536 D74 -1.93933 0.00000 0.00000 0.00021 0.00021 -1.93912 D75 -3.12880 0.00000 0.00000 0.00009 0.00009 -3.12870 D76 0.00983 0.00000 0.00000 0.00017 0.00017 0.01000 D77 -0.45714 0.00000 0.00000 0.00013 0.00013 -0.45701 D78 2.68148 0.00000 0.00000 0.00021 0.00021 2.68169 D79 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D80 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D81 -2.97306 0.00000 0.00000 -0.00011 -0.00011 -2.97317 D82 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D83 0.01610 0.00000 0.00000 0.00003 0.00003 0.01613 D84 -3.12321 0.00000 0.00000 0.00010 0.00010 -3.12311 D85 -0.01605 0.00000 0.00000 -0.00012 -0.00012 -0.01618 D86 3.12320 0.00000 0.00000 -0.00006 -0.00006 3.12313 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.301398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1704 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1704 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3944 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R18 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0995 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3968 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0995 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2464 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.3171 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.025 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1567 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2839 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.7948 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8588 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.6956 -DE/DX = 0.0 ! ! A10 A(9,2,14) 97.5562 -DE/DX = 0.0 ! ! A11 A(9,2,17) 92.7361 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.4803 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.8037 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.8565 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.694 -DE/DX = 0.0 ! ! A16 A(11,3,13) 97.5537 -DE/DX = 0.0 ! ! A17 A(11,3,15) 92.7321 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.4833 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5187 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0261 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1568 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.2446 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.3126 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2869 -DE/DX = 0.0 ! ! A25 A(2,9,10) 89.6224 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.4379 -DE/DX = 0.0 ! ! A27 A(2,9,19) 99.5961 -DE/DX = 0.0 ! ! A28 A(10,9,11) 125.9806 -DE/DX = 0.0 ! ! A29 A(10,9,19) 120.408 -DE/DX = 0.0 ! ! A30 A(11,9,19) 106.9864 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.4398 -DE/DX = 0.0 ! ! A32 A(3,11,12) 89.6264 -DE/DX = 0.0 ! ! A33 A(3,11,20) 99.5851 -DE/DX = 0.0 ! ! A34 A(9,11,12) 125.9796 -DE/DX = 0.0 ! ! A35 A(9,11,20) 106.987 -DE/DX = 0.0 ! ! A36 A(12,11,20) 120.4104 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.7664 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.1168 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.3957 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.1169 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.7663 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.3955 -DE/DX = 0.0 ! ! A43 A(9,19,21) 134.8506 -DE/DX = 0.0 ! ! A44 A(9,19,23) 109.0489 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A46 A(11,20,22) 134.8492 -DE/DX = 0.0 ! ! A47 A(11,20,23) 109.049 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.1015 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.92 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -66.0027 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.4156 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.8687 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 57.9527 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -45.4602 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 156.8241 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 173.2971 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.8842 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.8315 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0119 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0875 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6418 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.0638 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0118 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2825 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6697 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2546 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0161 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -170.7315 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 61.4069 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -49.9188 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -52.7372 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) 179.4012 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 68.0755 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 68.5018 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -59.3598 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.6855 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -34.3565 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 155.3358 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 68.5474 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -101.7603 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 168.969 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3388 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 65.9847 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -57.9722 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -173.3166 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.3988 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 45.4419 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.9025 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -32.887 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -156.8439 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 87.8117 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -61.3917 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 170.7457 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 49.9308 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) -179.3852 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 52.7523 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -68.0627 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 59.3739 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -68.4887 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.6964 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -155.3317 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 34.3593 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 101.7567 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -68.5524 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.3401 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -168.9689 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0073 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 102.6795 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -106.1759 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -102.6879 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.001 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 151.1436 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 106.1725 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -151.1406 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.004 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -69.0551 -DE/DX = 0.0 ! ! D68 D(2,9,19,23) 111.1108 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) 26.1933 -DE/DX = 0.0 ! ! D70 D(10,9,19,23) -153.6408 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) 179.2641 -DE/DX = 0.0 ! ! D72 D(11,9,19,23) -0.57 -DE/DX = 0.0 ! ! D73 D(3,11,20,22) 69.0546 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) -111.1154 -DE/DX = 0.0 ! ! D75 D(9,11,20,22) -179.2668 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) 0.5632 -DE/DX = 0.0 ! ! D77 D(12,11,20,22) -26.1923 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) 153.6377 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) 0.0025 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 170.3476 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -170.3438 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0012 -DE/DX = 0.0 ! ! D83 D(9,19,23,20) 0.9223 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -178.9467 -DE/DX = 0.0 ! ! D85 D(11,20,23,19) -0.9198 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 178.946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991243 0.744622 1.448178 2 6 0 -1.396585 1.345048 0.146390 3 6 0 -1.380720 -1.365873 0.129109 4 6 0 -0.982498 -0.777422 1.438487 5 1 0 0.016649 1.133350 1.758796 6 1 0 -1.721997 1.105043 2.225581 7 1 0 0.029734 -1.158484 1.744407 8 1 0 -1.709218 -1.156085 2.210973 9 6 0 0.272812 0.712216 -1.087852 10 1 0 -0.087205 1.357248 -1.892865 11 6 0 0.280966 -0.697862 -1.096940 12 1 0 -0.071646 -1.336569 -1.910228 13 1 0 -1.215278 -2.450062 0.019117 14 1 0 -1.243932 2.432437 0.050215 15 6 0 -2.318666 -0.709151 -0.666637 16 1 0 -2.922079 -1.264341 -1.399113 17 6 0 -2.326865 0.687565 -0.657718 18 1 0 -2.936830 1.244943 -1.383083 19 6 0 1.401320 1.147930 -0.221116 20 6 0 1.414437 -1.131646 -0.235733 21 8 0 1.855169 2.227325 0.123293 22 8 0 1.880686 -2.210091 0.094810 23 8 0 2.058853 0.008585 0.285440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489787 0.000000 3 C 2.519092 2.711022 0.000000 4 C 1.522100 2.519099 1.489740 0.000000 5 H 1.124028 2.154506 3.294638 2.179895 0.000000 6 H 1.126171 2.118143 3.258388 2.170265 1.800438 7 H 2.179898 3.294801 2.154432 1.124014 2.291917 8 H 2.170261 3.258206 2.118036 1.126162 2.902515 9 C 2.833784 2.170418 2.921236 3.190175 2.889010 10 H 3.514992 2.423466 3.630007 4.056633 3.659993 11 C 3.190125 2.921220 2.170400 2.833913 3.402709 12 H 4.056587 3.629905 2.423516 3.515137 4.423803 13 H 3.506910 3.801569 1.102241 2.206020 4.169529 14 H 2.206099 1.102256 3.801591 3.506971 2.489165 15 C 2.889283 2.393947 1.394360 2.494305 3.838129 16 H 3.983858 3.394794 2.172915 3.471461 4.935325 17 C 2.494382 1.394380 2.393929 2.889219 3.395633 18 H 3.471552 2.172939 3.394785 3.983796 4.313571 19 C 2.945090 2.828814 3.765848 3.484803 2.416108 20 C 3.484714 3.765882 2.828582 2.945129 3.325983 21 O 3.472145 3.369399 4.835503 4.337119 2.692918 22 O 4.337039 4.835512 3.369073 3.472151 4.173977 23 O 3.346161 3.707494 3.707322 3.346213 2.757983 6 7 8 9 10 6 H 0.000000 7 H 2.902352 0.000000 8 H 2.261212 1.800456 0.000000 9 C 3.887469 3.402984 4.277995 0.000000 10 H 4.438215 4.424063 5.078312 1.092577 0.000000 11 C 4.278022 2.889384 3.887555 1.410131 2.234395 12 H 5.078389 3.660375 4.438300 2.234384 2.693917 13 H 4.214739 2.488946 2.592795 3.666033 4.407247 14 H 2.592824 4.169799 4.214600 2.560248 2.503919 15 C 3.465868 3.395588 2.975201 2.985543 3.279186 16 H 4.493616 4.313481 3.809917 3.769747 3.892689 17 C 2.975494 3.838184 3.465534 2.635136 2.643887 18 H 3.810229 4.935398 4.493240 3.266919 2.897042 19 C 3.967780 3.326271 4.571541 1.488156 2.248170 20 C 4.571440 2.416418 3.967894 2.330073 3.345984 21 O 4.298284 4.174198 5.339544 2.503254 2.931680 22 O 5.339440 2.693153 4.298428 3.538902 4.533139 23 O 4.388757 2.758253 4.388905 2.360290 3.342075 11 12 13 14 15 11 C 0.000000 12 H 1.092574 0.000000 13 H 2.560182 2.504023 0.000000 14 H 3.666067 4.407152 4.882682 0.000000 15 C 2.635029 2.643723 2.172210 3.396837 0.000000 16 H 3.266758 2.896796 2.516044 4.310788 1.099483 17 C 2.985483 3.279011 3.396827 2.172208 1.396769 18 H 3.769693 3.892475 4.310797 2.516025 2.171153 19 C 2.330066 3.345962 4.455316 2.953124 4.181571 20 C 1.488153 2.248192 2.952722 4.455489 3.781566 21 O 3.538898 4.533118 5.596110 3.106742 5.164086 22 O 2.503240 2.931692 3.106173 5.596275 4.524068 23 O 2.360280 3.342068 4.103146 4.103508 4.536989 16 17 18 19 20 16 H 0.000000 17 C 2.171148 0.000000 18 H 2.509379 1.099492 0.000000 19 C 5.089058 3.781788 4.492118 0.000000 20 C 4.491818 4.181499 5.089018 2.279660 0.000000 21 O 6.109955 4.524406 5.118349 1.220529 3.406733 22 O 5.117891 5.163932 6.109819 3.406744 1.220529 23 O 5.409967 4.537078 5.410120 1.409629 1.409617 21 22 23 21 O 0.000000 22 O 4.437580 0.000000 23 O 2.233962 2.233966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965809 0.761161 1.438872 2 6 0 -1.370661 1.355579 0.134178 3 6 0 -1.370630 -1.355444 0.134292 4 6 0 -0.965954 -0.760939 1.438948 5 1 0 0.045047 1.145981 1.744686 6 1 0 -1.692648 1.130825 2.215605 7 1 0 0.044747 -1.145936 1.745003 8 1 0 -1.693075 -1.130387 2.215507 9 6 0 0.292157 0.705101 -1.099772 10 1 0 -0.065961 1.347046 -1.908093 11 6 0 0.292075 -0.705030 -1.099811 12 1 0 -0.066136 -1.346871 -1.908170 13 1 0 -1.211762 -2.441264 0.030896 14 1 0 -1.211900 2.441418 0.030665 15 6 0 -2.306576 -0.698374 -0.663521 16 1 0 -2.914908 -1.254719 -1.391034 17 6 0 -2.306616 0.698395 -0.663564 18 1 0 -2.915003 1.254660 -1.391105 19 6 0 1.425189 1.139769 -0.238430 20 6 0 1.424991 -1.139892 -0.238419 21 8 0 1.886116 2.218682 0.097996 22 8 0 1.885715 -2.218898 0.097988 23 8 0 2.077245 -0.000123 0.273941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200711 0.8808660 0.6754150 ********************************************************************** 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 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19533 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080704 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151517 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205212 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829383 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205190 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829382 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861884 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148950 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859926 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148975 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677281 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677281 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263252 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264553 Mulliken charges: 1 1 C -0.151509 2 C -0.080704 3 C -0.080720 4 C -0.151517 5 H 0.107493 6 H 0.102900 7 H 0.107497 8 H 0.102900 9 C -0.205212 10 H 0.170617 11 C -0.205190 12 H 0.170618 13 H 0.138116 14 H 0.138111 15 C -0.148950 16 H 0.140074 17 C -0.148975 18 H 0.140076 19 C 0.322719 20 C 0.322719 21 O -0.263252 22 O -0.263260 23 O -0.264553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058884 2 C 0.057408 3 C 0.057396 4 C 0.058880 9 C -0.034595 11 C -0.034571 15 C -0.008876 17 C -0.008899 19 C 0.322719 20 C 0.322719 21 O -0.263252 22 O -0.263260 23 O -0.264553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0004 Z= -1.7787 Tot= 5.5639 N-N= 4.705603860131D+02 E-N=-8.432721267477D+02 KE=-4.715052439511D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RAM1|ZDO|C10H10O3|KL1111|24-Mar-201 5|0||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,-0.9912425526,0.74462186 6,1.4481781902|C,-1.3965845723,1.3450478694,0.1463904414|C,-1.38072030 54,-1.3658729361,0.1291091531|C,-0.9824981396,-0.7774218403,1.43848730 69|H,0.0166490066,1.1333502272,1.7587962952|H,-1.7219969162,1.10504328 9,2.2255807817|H,0.0297336895,-1.1584842035,1.7444068157|H,-1.70921751 35,-1.1560850571,2.2109729469|C,0.2728124195,0.712216363,-1.087851943| H,-0.0872049935,1.3572475213,-1.8928653971|C,0.2809663416,-0.697861860 1,-1.0969396356|H,-0.071645807,-1.3365685561,-1.9102275418|H,-1.215277 9363,-2.4500620985,0.0191165955|H,-1.2439324406,2.4324369938,0.0502146 64|C,-2.3186664021,-0.7091509014,-0.6666372128|H,-2.9220789717,-1.2643 410288,-1.3991127773|C,-2.3268647764,0.6875651705,-0.6577180824|H,-2.9 368296987,1.2449434866,-1.3830830004|C,1.4013201885,1.1479298763,-0.22 11161087|C,1.4144367384,-1.1316458397,-0.2357330462|O,1.8551694138,2.2 273251203,0.1232932018|O,1.880686483,-2.2100905881,0.0948104506|O,2.05 88527448,0.0085851263,0.2854399023||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0504198|RMSD=3.235e-009|RMSF=9.979e-006|Dipole=-2.0724948,-0.00 74409,-0.7045906|PG=C01 [X(C10H10O3)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:56:36 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9912425526,0.744621866,1.4481781902 C,0,-1.3965845723,1.3450478694,0.1463904414 C,0,-1.3807203054,-1.3658729361,0.1291091531 C,0,-0.9824981396,-0.7774218403,1.4384873069 H,0,0.0166490066,1.1333502272,1.7587962952 H,0,-1.7219969162,1.105043289,2.2255807817 H,0,0.0297336895,-1.1584842035,1.7444068157 H,0,-1.7092175135,-1.1560850571,2.2109729469 C,0,0.2728124195,0.712216363,-1.087851943 H,0,-0.0872049935,1.3572475213,-1.8928653971 C,0,0.2809663416,-0.6978618601,-1.0969396356 H,0,-0.071645807,-1.3365685561,-1.9102275418 H,0,-1.2152779363,-2.4500620985,0.0191165955 H,0,-1.2439324406,2.4324369938,0.050214664 C,0,-2.3186664021,-0.7091509014,-0.6666372128 H,0,-2.9220789717,-1.2643410288,-1.3991127773 C,0,-2.3268647764,0.6875651705,-0.6577180824 H,0,-2.9368296987,1.2449434866,-1.3830830004 C,0,1.4013201885,1.1479298763,-0.2211161087 C,0,1.4144367384,-1.1316458397,-0.2357330462 O,0,1.8551694138,2.2273251203,0.1232932018 O,0,1.880686483,-2.2100905881,0.0948104506 O,0,2.0588527448,0.0085851263,0.2854399023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1704 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3944 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.124 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3968 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5165 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2464 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.3171 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.025 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1567 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2839 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 99.7948 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.8588 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.6956 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 97.5562 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 92.7361 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.4803 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 99.8037 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.8565 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 119.694 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 97.5537 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 92.7321 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.4833 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5187 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.0261 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1568 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.2446 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.3126 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.2869 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 89.6224 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.4379 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 99.5961 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 125.9806 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 120.408 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 106.9864 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.4398 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 89.6264 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 99.5851 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 125.9796 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 106.987 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 120.4104 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.7664 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.1168 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.3957 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.1169 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.7663 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.3955 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 134.8506 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 109.0489 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.1003 calculate D2E/DX2 analytically ! ! A46 A(11,20,22) 134.8492 calculate D2E/DX2 analytically ! ! A47 A(11,20,23) 109.049 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.1015 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.92 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -66.0027 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.4156 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.8687 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 57.9527 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.4602 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 156.8241 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 173.2971 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.8842 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.8315 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0119 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.0875 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6418 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.0638 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0118 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2825 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6697 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.2546 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0161 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -170.7315 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 61.4069 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -49.9188 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -52.7372 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) 179.4012 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 68.0755 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 68.5018 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -59.3598 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -170.6855 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -34.3565 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 155.3358 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 68.5474 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -101.7603 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 168.969 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.3388 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 65.9847 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -57.9722 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -173.3166 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 169.3988 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 45.4419 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -69.9025 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -32.887 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -156.8439 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 87.8117 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -61.3917 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 170.7457 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 49.9308 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) -179.3852 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 52.7523 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -68.0627 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 59.3739 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -68.4887 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 170.6964 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -155.3317 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 34.3593 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 101.7567 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -68.5524 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.3401 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -168.9689 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0073 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 102.6795 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -106.1759 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -102.6879 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.001 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 151.1436 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 106.1725 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -151.1406 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 0.004 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) -69.0551 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,23) 111.1108 calculate D2E/DX2 analytically ! ! D69 D(10,9,19,21) 26.1933 calculate D2E/DX2 analytically ! ! D70 D(10,9,19,23) -153.6408 calculate D2E/DX2 analytically ! ! D71 D(11,9,19,21) 179.2641 calculate D2E/DX2 analytically ! ! D72 D(11,9,19,23) -0.57 calculate D2E/DX2 analytically ! ! D73 D(3,11,20,22) 69.0546 calculate D2E/DX2 analytically ! ! D74 D(3,11,20,23) -111.1154 calculate D2E/DX2 analytically ! ! D75 D(9,11,20,22) -179.2668 calculate D2E/DX2 analytically ! ! D76 D(9,11,20,23) 0.5632 calculate D2E/DX2 analytically ! ! D77 D(12,11,20,22) -26.1923 calculate D2E/DX2 analytically ! ! D78 D(12,11,20,23) 153.6377 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) 0.0025 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) 170.3476 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) -170.3438 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) 0.0012 calculate D2E/DX2 analytically ! ! D83 D(9,19,23,20) 0.9223 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -178.9467 calculate D2E/DX2 analytically ! ! D85 D(11,20,23,19) -0.9198 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 178.946 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 -0.991243 0.744622 1.448178 2 6 0 -1.396585 1.345048 0.146390 3 6 0 -1.380720 -1.365873 0.129109 4 6 0 -0.982498 -0.777422 1.438487 5 1 0 0.016649 1.133350 1.758796 6 1 0 -1.721997 1.105043 2.225581 7 1 0 0.029734 -1.158484 1.744407 8 1 0 -1.709218 -1.156085 2.210973 9 6 0 0.272812 0.712216 -1.087852 10 1 0 -0.087205 1.357248 -1.892865 11 6 0 0.280966 -0.697862 -1.096940 12 1 0 -0.071646 -1.336569 -1.910228 13 1 0 -1.215278 -2.450062 0.019117 14 1 0 -1.243932 2.432437 0.050215 15 6 0 -2.318666 -0.709151 -0.666637 16 1 0 -2.922079 -1.264341 -1.399113 17 6 0 -2.326865 0.687565 -0.657718 18 1 0 -2.936830 1.244943 -1.383083 19 6 0 1.401320 1.147930 -0.221116 20 6 0 1.414437 -1.131646 -0.235733 21 8 0 1.855169 2.227325 0.123293 22 8 0 1.880686 -2.210091 0.094810 23 8 0 2.058853 0.008585 0.285440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489787 0.000000 3 C 2.519092 2.711022 0.000000 4 C 1.522100 2.519099 1.489740 0.000000 5 H 1.124028 2.154506 3.294638 2.179895 0.000000 6 H 1.126171 2.118143 3.258388 2.170265 1.800438 7 H 2.179898 3.294801 2.154432 1.124014 2.291917 8 H 2.170261 3.258206 2.118036 1.126162 2.902515 9 C 2.833784 2.170418 2.921236 3.190175 2.889010 10 H 3.514992 2.423466 3.630007 4.056633 3.659993 11 C 3.190125 2.921220 2.170400 2.833913 3.402709 12 H 4.056587 3.629905 2.423516 3.515137 4.423803 13 H 3.506910 3.801569 1.102241 2.206020 4.169529 14 H 2.206099 1.102256 3.801591 3.506971 2.489165 15 C 2.889283 2.393947 1.394360 2.494305 3.838129 16 H 3.983858 3.394794 2.172915 3.471461 4.935325 17 C 2.494382 1.394380 2.393929 2.889219 3.395633 18 H 3.471552 2.172939 3.394785 3.983796 4.313571 19 C 2.945090 2.828814 3.765848 3.484803 2.416108 20 C 3.484714 3.765882 2.828582 2.945129 3.325983 21 O 3.472145 3.369399 4.835503 4.337119 2.692918 22 O 4.337039 4.835512 3.369073 3.472151 4.173977 23 O 3.346161 3.707494 3.707322 3.346213 2.757983 6 7 8 9 10 6 H 0.000000 7 H 2.902352 0.000000 8 H 2.261212 1.800456 0.000000 9 C 3.887469 3.402984 4.277995 0.000000 10 H 4.438215 4.424063 5.078312 1.092577 0.000000 11 C 4.278022 2.889384 3.887555 1.410131 2.234395 12 H 5.078389 3.660375 4.438300 2.234384 2.693917 13 H 4.214739 2.488946 2.592795 3.666033 4.407247 14 H 2.592824 4.169799 4.214600 2.560248 2.503919 15 C 3.465868 3.395588 2.975201 2.985543 3.279186 16 H 4.493616 4.313481 3.809917 3.769747 3.892689 17 C 2.975494 3.838184 3.465534 2.635136 2.643887 18 H 3.810229 4.935398 4.493240 3.266919 2.897042 19 C 3.967780 3.326271 4.571541 1.488156 2.248170 20 C 4.571440 2.416418 3.967894 2.330073 3.345984 21 O 4.298284 4.174198 5.339544 2.503254 2.931680 22 O 5.339440 2.693153 4.298428 3.538902 4.533139 23 O 4.388757 2.758253 4.388905 2.360290 3.342075 11 12 13 14 15 11 C 0.000000 12 H 1.092574 0.000000 13 H 2.560182 2.504023 0.000000 14 H 3.666067 4.407152 4.882682 0.000000 15 C 2.635029 2.643723 2.172210 3.396837 0.000000 16 H 3.266758 2.896796 2.516044 4.310788 1.099483 17 C 2.985483 3.279011 3.396827 2.172208 1.396769 18 H 3.769693 3.892475 4.310797 2.516025 2.171153 19 C 2.330066 3.345962 4.455316 2.953124 4.181571 20 C 1.488153 2.248192 2.952722 4.455489 3.781566 21 O 3.538898 4.533118 5.596110 3.106742 5.164086 22 O 2.503240 2.931692 3.106173 5.596275 4.524068 23 O 2.360280 3.342068 4.103146 4.103508 4.536989 16 17 18 19 20 16 H 0.000000 17 C 2.171148 0.000000 18 H 2.509379 1.099492 0.000000 19 C 5.089058 3.781788 4.492118 0.000000 20 C 4.491818 4.181499 5.089018 2.279660 0.000000 21 O 6.109955 4.524406 5.118349 1.220529 3.406733 22 O 5.117891 5.163932 6.109819 3.406744 1.220529 23 O 5.409967 4.537078 5.410120 1.409629 1.409617 21 22 23 21 O 0.000000 22 O 4.437580 0.000000 23 O 2.233962 2.233966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965809 0.761161 1.438872 2 6 0 -1.370661 1.355579 0.134178 3 6 0 -1.370630 -1.355444 0.134292 4 6 0 -0.965954 -0.760939 1.438948 5 1 0 0.045047 1.145981 1.744686 6 1 0 -1.692648 1.130825 2.215605 7 1 0 0.044747 -1.145936 1.745003 8 1 0 -1.693075 -1.130387 2.215507 9 6 0 0.292157 0.705101 -1.099772 10 1 0 -0.065961 1.347046 -1.908093 11 6 0 0.292075 -0.705030 -1.099811 12 1 0 -0.066136 -1.346871 -1.908170 13 1 0 -1.211762 -2.441264 0.030896 14 1 0 -1.211900 2.441418 0.030665 15 6 0 -2.306576 -0.698374 -0.663521 16 1 0 -2.914908 -1.254719 -1.391034 17 6 0 -2.306616 0.698395 -0.663564 18 1 0 -2.915003 1.254660 -1.391105 19 6 0 1.425189 1.139769 -0.238430 20 6 0 1.424991 -1.139892 -0.238419 21 8 0 1.886116 2.218682 0.097996 22 8 0 1.885715 -2.218898 0.097988 23 8 0 2.077245 -0.000123 0.273941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200711 0.8808660 0.6754150 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 470.5603860131 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq_ts_berny.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) = -0.504198412503E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-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=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-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 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19533 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080704 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151517 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205212 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829383 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205190 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829382 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861884 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148950 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859926 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148975 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677281 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677281 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263252 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264553 Mulliken charges: 1 1 C -0.151509 2 C -0.080704 3 C -0.080720 4 C -0.151517 5 H 0.107493 6 H 0.102900 7 H 0.107497 8 H 0.102900 9 C -0.205212 10 H 0.170617 11 C -0.205190 12 H 0.170618 13 H 0.138116 14 H 0.138111 15 C -0.148950 16 H 0.140074 17 C -0.148975 18 H 0.140076 19 C 0.322719 20 C 0.322719 21 O -0.263252 22 O -0.263260 23 O -0.264553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058884 2 C 0.057408 3 C 0.057396 4 C 0.058880 9 C -0.034595 11 C -0.034571 15 C -0.008876 17 C -0.008899 19 C 0.322719 20 C 0.322719 21 O -0.263252 22 O -0.263260 23 O -0.264553 APT charges: 1 1 C -0.063154 2 C -0.119426 3 C -0.119473 4 C -0.063186 5 H 0.057107 6 H 0.058142 7 H 0.057115 8 H 0.058141 9 C -0.136116 10 H 0.094448 11 C -0.136053 12 H 0.094445 13 H 0.098370 14 H 0.098362 15 C -0.157049 16 H 0.140651 17 C -0.157123 18 H 0.140652 19 C 1.155039 20 C 1.155016 21 O -0.718163 22 O -0.718156 23 O -0.819608 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052095 2 C -0.021065 3 C -0.021103 4 C 0.052070 9 C -0.041669 11 C -0.041608 15 C -0.016398 17 C -0.016471 19 C 1.155039 20 C 1.155016 21 O -0.718163 22 O -0.718156 23 O -0.819608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0004 Z= -1.7787 Tot= 5.5639 N-N= 4.705603860131D+02 E-N=-8.432721267498D+02 KE=-4.715052439512D+01 Exact polarizability: 112.808 0.002 122.739 7.070 -0.001 70.264 Approx polarizability: 87.613 0.004 117.869 8.108 -0.001 51.675 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 --- -812.1833 -2.1970 -0.9724 -0.0047 0.4158 0.6388 Low frequencies --- 1.4657 60.8552 123.8501 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3362577 16.5301563 8.9851809 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 -- -812.1833 60.8551 123.8501 Red. masses -- 7.0435 4.4897 7.1642 Frc consts -- 2.7374 0.0098 0.0647 IR Inten -- 96.9093 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 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 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 6 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 7 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 8 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 9 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 10 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 11 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 12 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 13 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 14 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 15 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 16 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 17 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 18 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 19 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 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 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1852 167.4475 218.9288 Red. masses -- 8.3653 14.4003 4.4343 Frc consts -- 0.0955 0.2379 0.1252 IR Inten -- 4.1507 0.3665 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 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 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 6 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 7 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 8 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 9 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 10 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 11 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 12 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 13 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 14 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 15 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 16 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 18 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7500 257.8492 359.4369 Red. masses -- 3.8326 1.9108 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1319 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 0.04 -0.04 0.14 0.00 -0.05 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 -0.10 0.03 0.04 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 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 0.20 0.00 -0.24 6 1 -0.23 0.01 0.05 0.41 0.20 0.14 0.33 -0.01 0.12 7 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 0.20 0.00 -0.24 8 1 -0.23 -0.01 0.05 -0.40 0.20 -0.14 0.33 0.01 0.12 9 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.09 0.00 0.13 10 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 -0.08 -0.01 0.12 11 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.09 0.00 0.13 12 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 -0.08 0.01 0.12 13 1 0.09 0.00 0.13 0.15 0.03 -0.02 -0.23 -0.06 0.12 14 1 0.09 0.00 0.13 -0.15 0.03 0.02 -0.23 0.06 0.12 15 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 0.08 0.00 -0.12 16 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 0.20 0.01 -0.24 17 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 0.08 0.00 -0.12 18 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 0.20 -0.01 -0.24 19 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 -0.04 0.00 0.06 20 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 -0.04 0.00 0.06 21 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 -0.03 0.02 -0.03 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 -0.02 -0.03 23 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 0.02 0.00 -0.01 10 11 12 A A A Frequencies -- 390.6112 446.5957 500.8181 Red. masses -- 11.0335 7.0438 2.1240 Frc consts -- 0.9919 0.8277 0.3139 IR Inten -- 19.5844 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 2 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 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 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 6 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 7 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 8 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 9 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 10 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 11 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 12 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 13 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 14 1 -0.12 0.03 0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 15 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 16 1 0.15 0.00 -0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 17 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 18 1 0.15 0.00 -0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 19 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 20 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 21 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 22 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9116 581.9253 601.5046 Red. masses -- 6.2304 5.5740 5.5636 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4588 0.4700 1.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 2 6 -0.01 0.00 -0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 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 1 -0.03 -0.02 -0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 6 1 -0.05 -0.05 -0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 7 1 0.03 -0.02 0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 8 1 0.05 -0.05 0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 9 6 0.19 0.14 0.01 0.05 0.01 -0.02 -0.04 -0.01 0.04 10 1 0.35 0.34 0.10 0.04 0.03 0.00 -0.03 0.00 0.04 11 6 -0.19 0.14 -0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 12 1 -0.35 0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 13 1 0.01 0.01 -0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 14 1 -0.01 0.01 0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 15 6 0.05 0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 16 1 0.15 0.00 -0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 17 6 -0.05 0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 18 1 -0.15 0.00 0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 19 6 0.23 -0.13 0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 20 6 -0.23 -0.13 -0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 21 8 -0.18 0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 22 8 0.18 0.10 0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2124 698.1000 734.5303 Red. masses -- 6.7829 12.1756 6.0643 Frc consts -- 1.8166 3.4960 1.9278 IR Inten -- 9.2691 0.8730 4.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 2 6 -0.02 0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 -0.02 -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 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 6 1 0.05 0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 7 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 9 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 10 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 11 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 12 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 13 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 14 1 -0.23 0.17 0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 15 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 16 1 -0.07 0.06 0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 17 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 18 1 -0.07 -0.06 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 19 6 0.27 0.03 -0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 20 6 0.27 -0.03 -0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 21 8 -0.05 0.05 0.08 0.13 0.37 0.07 0.09 0.11 -0.02 22 8 -0.05 -0.05 0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 23 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5608 802.3305 819.7697 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5771 72.0860 0.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 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 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 6 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 7 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 8 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 9 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 10 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 11 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 12 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 13 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 15 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 16 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 17 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 18 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 19 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 20 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5797 891.9152 971.0725 Red. masses -- 1.5090 1.1532 1.4851 Frc consts -- 0.6847 0.5405 0.8251 IR Inten -- 1.2854 13.6426 1.0177 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 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 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 6 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 7 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 8 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 9 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 10 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 11 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 12 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 13 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 14 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 15 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 16 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 17 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 18 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 19 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 20 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7511 984.8466 996.8517 Red. masses -- 1.3221 1.4604 2.0541 Frc consts -- 0.7432 0.8346 1.2027 IR Inten -- 0.0540 2.7342 0.1075 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 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 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 6 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 7 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 8 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 9 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 10 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 11 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 12 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 13 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 14 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 15 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 16 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 17 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 18 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 19 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1492 1063.8295 1069.0393 Red. masses -- 1.6383 2.0732 2.1177 Frc consts -- 1.0828 1.3824 1.4259 IR Inten -- 0.0578 1.9144 19.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 0.03 0.14 0.12 0.03 0.00 0.02 2 6 -0.06 0.03 0.03 0.01 0.06 -0.07 -0.01 0.02 0.00 3 6 0.06 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 1 0.01 -0.11 0.45 0.01 0.18 0.08 0.01 -0.07 0.13 6 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 -0.03 -0.04 -0.02 7 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 -0.01 -0.07 -0.13 8 1 0.21 -0.04 0.24 0.04 -0.18 0.08 0.03 -0.03 0.02 9 6 0.00 0.00 0.04 -0.01 0.01 -0.04 -0.08 0.03 -0.08 10 1 0.22 0.03 -0.04 -0.12 0.17 0.15 -0.46 -0.38 -0.23 11 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.08 0.03 0.08 12 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 0.46 -0.38 0.23 13 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 -0.06 0.00 0.06 14 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 0.06 0.00 -0.06 15 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 16 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 0.08 -0.08 0.02 17 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 -0.02 18 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 -0.08 -0.08 -0.02 19 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 0.03 0.05 20 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9833 1099.6635 1101.8432 Red. masses -- 1.1701 5.2045 1.6995 Frc consts -- 0.8281 3.7081 1.2156 IR Inten -- 3.2391 2.8327 9.3861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 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 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 6 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 7 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 8 1 0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 9 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 10 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 11 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 12 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 13 1 0.13 0.01 0.04 -0.16 0.00 -0.09 0.15 0.11 0.02 14 1 0.13 -0.01 0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 15 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 16 1 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 17 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 18 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 19 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 20 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 21 8 0.01 0.03 0.01 -0.07 -0.13 -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 -0.02 0.00 -0.01 -0.24 0.00 -0.18 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.6162 1167.5012 1182.3593 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3473 3.2272 0.6739 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 2 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 3 6 -0.03 -0.03 0.01 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 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 6 1 -0.09 0.38 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 7 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 8 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 11 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 12 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 13 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 14 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 15 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 16 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 17 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 18 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.7192 1203.0868 1208.2944 Red. masses -- 1.4746 1.5012 2.0326 Frc consts -- 1.2484 1.2802 1.7484 IR Inten -- 91.6057 0.8581 163.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 2 6 0.01 0.01 0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 3 6 -0.01 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 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 6 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 7 1 0.03 0.18 0.06 0.01 0.06 -0.04 0.04 0.19 0.07 8 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 9 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 10 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 0.21 0.21 0.11 11 6 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 12 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 -0.21 0.21 -0.11 13 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 -0.25 0.01 -0.42 14 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 0.25 0.01 0.42 15 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 16 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 0.10 -0.25 0.09 17 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 18 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 -0.10 -0.26 -0.09 19 6 0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 20 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 0.10 0.07 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7516 1304.0573 1335.8920 Red. masses -- 1.1072 2.6360 1.3208 Frc consts -- 1.0075 2.6411 1.3888 IR Inten -- 3.2015 0.0554 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 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 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 6 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 7 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 8 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 9 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 10 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 11 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 12 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 13 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 14 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 15 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 16 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 17 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 18 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 19 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 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 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5971 1401.5420 1409.3906 Red. masses -- 8.1474 1.1166 3.5022 Frc consts -- 9.2960 1.2923 4.0988 IR Inten -- 220.3803 5.3835 1.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 3 6 -0.01 0.00 -0.01 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 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 6 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 7 1 -0.06 -0.04 0.13 0.23 0.24 -0.40 0.05 0.27 0.27 8 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.18 9 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 11 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 13 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 14 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 15 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 16 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 17 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 18 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 19 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 -0.01 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 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1960 1442.3982 1470.6939 Red. masses -- 1.1211 2.2877 6.0536 Frc consts -- 1.3229 2.8042 7.7146 IR Inten -- 3.2373 2.8751 95.6995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 2 6 0.00 -0.01 0.00 -0.02 0.07 -0.08 0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 0.08 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 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 6 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 7 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 8 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 10 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 12 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 13 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 14 1 0.00 -0.01 -0.01 0.05 0.07 0.03 0.13 0.01 -0.11 15 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 16 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 17 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 18 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1238 1665.6777 1691.7845 Red. masses -- 4.5782 9.5869 8.3911 Frc consts -- 6.4315 15.6715 14.1501 IR Inten -- 1.9118 14.3494 17.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 2 6 -0.17 -0.01 -0.22 0.11 0.12 0.17 0.26 0.13 0.31 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 -0.03 0.03 0.01 0.08 5 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 6 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 7 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 8 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 9 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 10 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 11 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 -0.01 0.01 12 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 13 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 14 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 15 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 16 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 17 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 18 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 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 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6918 2176.0674 2980.7212 Red. masses -- 13.1565 12.8709 1.0869 Frc consts -- 34.1420 35.9090 5.6898 IR Inten -- 632.3988 202.3509 0.0431 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 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 6 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 7 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 8 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 9 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 11 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 20 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 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 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3952 3071.9257 3073.1660 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.0984 11.7046 4.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 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 1 -0.38 -0.16 -0.13 0.52 0.19 0.14 -0.48 -0.17 -0.13 6 1 -0.34 0.19 0.39 -0.31 0.14 0.30 0.30 -0.13 -0.30 7 1 -0.38 0.16 -0.14 0.49 -0.18 0.13 0.51 -0.18 0.14 8 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -0.31 -0.14 0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3165.2076 3166.3798 3186.6600 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.5792 4.7892 32.5349 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 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 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 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.10 0.65 0.06 -0.11 0.71 0.07 0.02 -0.11 -0.01 14 1 0.11 0.72 -0.07 -0.10 -0.65 0.06 -0.02 -0.11 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.03 0.04 16 1 -0.06 -0.05 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 18 1 0.06 -0.06 0.08 -0.08 0.07 -0.09 0.39 -0.35 0.46 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3196.8595 3224.5243 3230.6193 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6198 6.6848 IR Inten -- 59.2430 46.3236 82.8197 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 0.01 0.00 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 10 1 -0.01 0.02 -0.02 0.24 -0.42 0.52 0.23 -0.41 0.52 11 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 12 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 13 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 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 -- 1479.209892048.826032672.04768 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 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 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.9 (Joules/Mol) 116.27793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.19 200.26 240.92 314.99 (Kelvin) 337.75 370.99 517.15 562.00 642.55 720.56 798.39 837.26 865.43 970.04 1004.41 1056.82 1110.10 1154.37 1179.46 1262.64 1283.27 1397.16 1405.33 1416.97 1434.25 1523.88 1530.61 1538.11 1576.87 1582.17 1585.30 1669.87 1679.77 1701.15 1724.69 1730.97 1738.46 1788.04 1876.25 1922.05 2002.20 2016.50 2027.80 2036.15 2075.29 2116.00 2221.65 2396.54 2434.10 3019.55 3130.87 4288.59 4321.21 4419.81 4421.59 4554.02 4555.71 4584.89 4599.56 4639.37 4648.13 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= 0.149537 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= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 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 1.883 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 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165150D-68 -68.782123 -158.376690 Total V=0 0.281898D+17 16.450092 37.877737 Vib (Bot) 0.173590D-82 -82.760474 -190.563035 Vib (Bot) 1 0.339301D+01 0.530585 1.221717 Vib (Bot) 2 0.164855D+01 0.217101 0.499893 Vib (Bot) 3 0.146122D+01 0.164716 0.379272 Vib (Bot) 4 0.120451D+01 0.080811 0.186075 Vib (Bot) 5 0.903912D+00 -0.043874 -0.101023 Vib (Bot) 6 0.837255D+00 -0.077142 -0.177627 Vib (Bot) 7 0.754071D+00 -0.122588 -0.282269 Vib (Bot) 8 0.510129D+00 -0.292320 -0.673091 Vib (Bot) 9 0.459415D+00 -0.337795 -0.777802 Vib (Bot) 10 0.385047D+00 -0.414487 -0.954391 Vib (Bot) 11 0.327931D+00 -0.484218 -1.114952 Vib (Bot) 12 0.281471D+00 -0.550566 -1.267724 Vib (Bot) 13 0.261354D+00 -0.582772 -1.341881 Vib (Bot) 14 0.247860D+00 -0.605794 -1.394893 Vib (V=0) 0.296306D+03 2.471740 5.691393 Vib (V=0) 1 0.392965D+01 0.594354 1.368551 Vib (V=0) 2 0.222270D+01 0.346881 0.798723 Vib (V=0) 3 0.204440D+01 0.310566 0.715104 Vib (V=0) 4 0.180417D+01 0.256277 0.590099 Vib (V=0) 5 0.153298D+01 0.185538 0.427217 Vib (V=0) 6 0.147519D+01 0.168848 0.388787 Vib (V=0) 7 0.140478D+01 0.147608 0.339879 Vib (V=0) 8 0.121431D+01 0.084328 0.194172 Vib (V=0) 9 0.117902D+01 0.071520 0.164680 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109795D+01 0.040581 0.093441 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008036 13.834014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002220 -0.000002389 -0.000010409 2 6 0.000000997 -0.000010237 0.000014010 3 6 0.000002869 -0.000004615 -0.000005166 4 6 0.000007151 0.000018295 0.000010778 5 1 -0.000006693 -0.000001631 -0.000002886 6 1 0.000000680 -0.000002224 -0.000006274 7 1 0.000003149 0.000002591 0.000002447 8 1 -0.000000175 0.000001236 0.000005534 9 6 -0.000020870 -0.000019912 -0.000024769 10 1 -0.000004462 -0.000001254 -0.000001957 11 6 -0.000024463 0.000023199 -0.000014586 12 1 -0.000004110 -0.000001547 -0.000001443 13 1 0.000000820 -0.000006354 -0.000002668 14 1 0.000002746 -0.000006602 0.000003048 15 6 -0.000010050 0.000014939 -0.000010615 16 1 -0.000004060 0.000001076 -0.000003129 17 6 0.000006886 -0.000000200 0.000001963 18 1 0.000000066 -0.000003445 0.000002162 19 6 0.000000079 -0.000007639 0.000008720 20 6 0.000005075 0.000005012 -0.000003823 21 8 0.000008237 0.000009865 0.000004059 22 8 0.000008797 -0.000011684 0.000008545 23 8 0.000029551 0.000003521 0.000026457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029551 RMS 0.000009979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034462 RMS 0.000006257 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11592 0.12007 Eigenvalues --- 0.13308 0.14382 0.16821 0.17316 0.25814 Eigenvalues --- 0.30815 0.31428 0.31613 0.32105 0.33629 Eigenvalues --- 0.34302 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37294 0.38078 0.38882 0.39480 0.40228 Eigenvalues --- 0.40625 0.43482 0.50260 0.53257 0.60946 Eigenvalues --- 0.67505 1.17548 1.18488 Eigenvectors required to have negative eigenvalues: R5 R9 R15 D63 D65 1 0.56836 0.56834 -0.14907 0.13628 -0.13626 R7 R11 R20 D53 D28 1 -0.13099 -0.13098 0.12990 -0.11396 0.11395 Angle between quadratic step and forces= 77.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81529 -0.00002 0.00000 -0.00004 -0.00004 2.81524 R2 2.87635 -0.00002 0.00000 -0.00004 -0.00004 2.87632 R3 2.12410 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R4 2.12815 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R5 4.10150 0.00000 0.00000 -0.00004 -0.00004 4.10145 R6 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R7 2.63500 -0.00001 0.00000 -0.00001 -0.00001 2.63499 R8 2.81520 0.00002 0.00000 0.00004 0.00004 2.81524 R9 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R10 2.08293 0.00001 0.00000 0.00001 0.00001 2.08295 R11 2.63496 0.00001 0.00000 0.00003 0.00003 2.63499 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.66476 -0.00002 0.00000 -0.00004 -0.00004 2.66472 R16 2.81221 0.00003 0.00000 0.00007 0.00007 2.81227 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.81220 0.00003 0.00000 0.00007 0.00007 2.81227 R19 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R20 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R21 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R22 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R23 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R24 2.30647 0.00002 0.00000 0.00001 0.00001 2.30648 R25 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 A1 1.98124 0.00001 0.00000 0.00002 0.00002 1.98125 A2 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A3 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A4 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A5 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A6 1.85500 0.00000 0.00000 0.00003 0.00003 1.85503 A7 1.74175 0.00000 0.00000 0.00009 0.00009 1.74184 A8 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A9 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A10 1.70268 0.00000 0.00000 -0.00004 -0.00004 1.70263 A11 1.61855 0.00000 0.00000 -0.00003 -0.00003 1.61852 A12 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A13 1.74190 0.00000 0.00000 -0.00007 -0.00007 1.74184 A14 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A15 2.08905 0.00000 0.00000 0.00001 0.00001 2.08907 A16 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A17 1.61848 0.00000 0.00000 0.00004 0.00004 1.61852 A18 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A19 1.98127 -0.00001 0.00000 -0.00002 -0.00002 1.98125 A20 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A21 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A22 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A23 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A24 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85503 A25 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A26 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A27 1.73828 0.00000 0.00000 -0.00012 -0.00012 1.73816 A28 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A29 2.10152 0.00000 0.00000 0.00004 0.00004 2.10155 A30 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A31 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A32 1.56428 0.00000 0.00000 -0.00005 -0.00005 1.56423 A33 1.73809 0.00000 0.00000 0.00007 0.00007 1.73816 A34 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A35 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A36 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A37 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A38 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A39 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A40 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A41 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A42 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A43 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A44 1.90326 0.00001 0.00000 0.00003 0.00003 1.90330 A45 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02631 A46 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A47 1.90326 0.00001 0.00000 0.00003 0.00003 1.90330 A48 2.02635 -0.00001 0.00000 -0.00004 -0.00004 2.02631 A49 1.88356 -0.00002 0.00000 -0.00005 -0.00005 1.88351 D1 -1.15196 0.00000 0.00000 0.00016 0.00016 -1.15180 D2 -2.95686 0.00000 0.00000 0.00017 0.00017 -2.95669 D3 0.57367 0.00000 0.00000 0.00018 0.00018 0.57385 D4 1.01147 0.00000 0.00000 0.00018 0.00018 1.01165 D5 -0.79343 0.00000 0.00000 0.00019 0.00019 -0.79324 D6 2.73710 0.00000 0.00000 0.00020 0.00020 2.73730 D7 3.02460 0.00000 0.00000 0.00019 0.00019 3.02479 D8 1.21971 0.00000 0.00000 0.00020 0.00020 1.21991 D9 -1.53295 0.00000 0.00000 0.00020 0.00020 -1.53274 D10 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D11 2.16574 0.00000 0.00000 -0.00020 -0.00020 2.16554 D12 -2.08814 0.00000 0.00000 -0.00024 -0.00024 -2.08838 D13 -2.16532 0.00000 0.00000 -0.00022 -0.00022 -2.16554 D14 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D15 2.02951 0.00000 0.00000 -0.00025 -0.00025 2.02927 D16 2.08863 0.00000 0.00000 -0.00025 -0.00025 2.08838 D17 -2.02903 0.00000 0.00000 -0.00024 -0.00024 -2.02927 D18 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D19 -2.97983 0.00000 0.00000 -0.00012 -0.00012 -2.97995 D20 1.07175 0.00000 0.00000 -0.00014 -0.00014 1.07162 D21 -0.87125 0.00000 0.00000 -0.00009 -0.00009 -0.87134 D22 -0.92044 0.00000 0.00000 -0.00014 -0.00014 -0.92058 D23 3.13114 0.00000 0.00000 -0.00015 -0.00015 3.13099 D24 1.18814 0.00000 0.00000 -0.00011 -0.00011 1.18804 D25 1.19558 0.00000 0.00000 -0.00011 -0.00011 1.19547 D26 -1.03602 0.00000 0.00000 -0.00013 -0.00013 -1.03615 D27 -2.97902 0.00000 0.00000 -0.00008 -0.00008 -2.97911 D28 -0.59963 0.00000 0.00000 -0.00004 -0.00004 -0.59968 D29 2.71112 0.00000 0.00000 -0.00008 -0.00008 2.71104 D30 1.19638 0.00000 0.00000 0.00004 0.00004 1.19642 D31 -1.77605 0.00000 0.00000 0.00001 0.00001 -1.77605 D32 2.94906 0.00000 0.00000 -0.00002 -0.00002 2.94904 D33 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02342 D34 1.15165 0.00000 0.00000 0.00015 0.00015 1.15180 D35 -1.01181 0.00000 0.00000 0.00016 0.00016 -1.01165 D36 -3.02495 0.00000 0.00000 0.00015 0.00015 -3.02479 D37 2.95657 0.00000 0.00000 0.00012 0.00012 2.95669 D38 0.79311 0.00000 0.00000 0.00013 0.00013 0.79324 D39 -1.22003 0.00000 0.00000 0.00012 0.00012 -1.21990 D40 -0.57399 0.00000 0.00000 0.00014 0.00014 -0.57385 D41 -2.73744 0.00000 0.00000 0.00015 0.00015 -2.73730 D42 1.53260 0.00000 0.00000 0.00014 0.00014 1.53274 D43 -1.07149 0.00000 0.00000 -0.00013 -0.00013 -1.07162 D44 2.98007 0.00000 0.00000 -0.00013 -0.00013 2.97995 D45 0.87146 0.00000 0.00000 -0.00012 -0.00012 0.87134 D46 -3.13086 0.00000 0.00000 -0.00013 -0.00013 -3.13099 D47 0.92070 0.00000 0.00000 -0.00012 -0.00012 0.92058 D48 -1.18792 0.00000 0.00000 -0.00012 -0.00012 -1.18804 D49 1.03627 0.00000 0.00000 -0.00012 -0.00012 1.03615 D50 -1.19535 0.00000 0.00000 -0.00011 -0.00011 -1.19547 D51 2.97921 0.00000 0.00000 -0.00011 -0.00011 2.97911 D52 -2.71105 0.00000 0.00000 0.00001 0.00001 -2.71104 D53 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D54 1.77599 0.00000 0.00000 0.00006 0.00006 1.77605 D55 -1.19646 0.00000 0.00000 0.00005 0.00005 -1.19642 D56 0.02339 0.00000 0.00000 0.00003 0.00003 0.02342 D57 -2.94906 0.00000 0.00000 0.00002 0.00002 -2.94904 D58 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D59 1.79210 0.00000 0.00000 0.00006 0.00006 1.79216 D60 -1.85312 0.00000 0.00000 0.00006 0.00006 -1.85306 D61 -1.79224 0.00000 0.00000 0.00009 0.00009 -1.79216 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 2.63795 0.00000 0.00000 0.00002 0.00002 2.63797 D64 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D65 -2.63790 0.00000 0.00000 -0.00007 -0.00007 -2.63797 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 -1.20524 0.00000 0.00000 -0.00003 -0.00003 -1.20527 D68 1.93925 0.00000 0.00000 -0.00001 -0.00001 1.93924 D69 0.45716 0.00000 0.00000 -0.00007 -0.00007 0.45709 D70 -2.68154 0.00000 0.00000 -0.00005 -0.00005 -2.68159 D71 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D72 -0.00995 0.00000 0.00000 0.00002 0.00002 -0.00992 D73 1.20523 0.00000 0.00000 0.00004 0.00004 1.20527 D74 -1.93933 0.00000 0.00000 0.00009 0.00009 -1.93924 D75 -3.12880 0.00000 0.00000 0.00005 0.00005 -3.12875 D76 0.00983 0.00000 0.00000 0.00009 0.00009 0.00992 D77 -0.45714 0.00000 0.00000 0.00006 0.00006 -0.45709 D78 2.68148 0.00000 0.00000 0.00010 0.00010 2.68159 D79 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D80 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D81 -2.97306 0.00000 0.00000 -0.00006 -0.00006 -2.97312 D82 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D83 0.01610 0.00000 0.00000 0.00003 0.00003 0.01613 D84 -3.12321 0.00000 0.00000 0.00005 0.00005 -3.12316 D85 -0.01605 0.00000 0.00000 -0.00008 -0.00008 -0.01613 D86 3.12320 0.00000 0.00000 -0.00004 -0.00004 3.12316 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.013493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1704 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1704 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3944 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R18 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0995 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3968 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0995 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2464 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.3171 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.025 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1567 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2839 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.7948 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8588 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.6956 -DE/DX = 0.0 ! ! A10 A(9,2,14) 97.5562 -DE/DX = 0.0 ! ! A11 A(9,2,17) 92.7361 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.4803 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.8037 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.8565 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.694 -DE/DX = 0.0 ! ! A16 A(11,3,13) 97.5537 -DE/DX = 0.0 ! ! A17 A(11,3,15) 92.7321 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.4833 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5187 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0261 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1568 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.2446 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.3126 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2869 -DE/DX = 0.0 ! ! A25 A(2,9,10) 89.6224 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.4379 -DE/DX = 0.0 ! ! A27 A(2,9,19) 99.5961 -DE/DX = 0.0 ! ! A28 A(10,9,11) 125.9806 -DE/DX = 0.0 ! ! A29 A(10,9,19) 120.408 -DE/DX = 0.0 ! ! A30 A(11,9,19) 106.9864 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.4398 -DE/DX = 0.0 ! ! A32 A(3,11,12) 89.6264 -DE/DX = 0.0 ! ! A33 A(3,11,20) 99.5851 -DE/DX = 0.0 ! ! A34 A(9,11,12) 125.9796 -DE/DX = 0.0 ! ! A35 A(9,11,20) 106.987 -DE/DX = 0.0 ! ! A36 A(12,11,20) 120.4104 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.7664 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.1168 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.3957 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.1169 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.7663 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.3955 -DE/DX = 0.0 ! ! A43 A(9,19,21) 134.8506 -DE/DX = 0.0 ! ! A44 A(9,19,23) 109.0489 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A46 A(11,20,22) 134.8492 -DE/DX = 0.0 ! ! A47 A(11,20,23) 109.049 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.1015 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.92 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -66.0027 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.4156 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.8687 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 57.9527 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -45.4602 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 156.8241 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 173.2971 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.8842 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.8315 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0119 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0875 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6418 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.0638 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0118 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2825 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6697 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2546 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0161 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -170.7315 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 61.4069 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -49.9188 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -52.7372 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) 179.4012 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 68.0755 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 68.5018 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -59.3598 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.6855 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -34.3565 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 155.3358 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 68.5474 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -101.7603 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 168.969 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3388 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 65.9847 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -57.9722 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -173.3166 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.3988 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 45.4419 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.9025 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -32.887 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -156.8439 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 87.8117 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -61.3917 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 170.7457 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 49.9308 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) -179.3852 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 52.7523 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -68.0627 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 59.3739 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -68.4887 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.6964 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -155.3317 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 34.3593 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 101.7567 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -68.5524 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.3401 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -168.9689 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0073 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 102.6795 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -106.1759 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -102.6879 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.001 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 151.1436 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 106.1725 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -151.1406 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.004 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -69.0551 -DE/DX = 0.0 ! ! D68 D(2,9,19,23) 111.1108 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) 26.1933 -DE/DX = 0.0 ! ! D70 D(10,9,19,23) -153.6408 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) 179.2641 -DE/DX = 0.0 ! ! D72 D(11,9,19,23) -0.57 -DE/DX = 0.0 ! ! D73 D(3,11,20,22) 69.0546 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) -111.1154 -DE/DX = 0.0 ! ! D75 D(9,11,20,22) -179.2668 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) 0.5632 -DE/DX = 0.0 ! ! D77 D(12,11,20,22) -26.1923 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) 153.6377 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) 0.0025 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 170.3476 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -170.3438 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0012 -DE/DX = 0.0 ! ! D83 D(9,19,23,20) 0.9223 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -178.9467 -DE/DX = 0.0 ! ! D85 D(11,20,23,19) -0.9198 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 178.946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RAM1|ZDO|C10H10O3|KL1111|24-Mar-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-0.9912425526,0.744621866,1.4481781902|C,-1. 3965845723,1.3450478694,0.1463904414|C,-1.3807203054,-1.3658729361,0.1 291091531|C,-0.9824981396,-0.7774218403,1.4384873069|H,0.0166490066,1. 1333502272,1.7587962952|H,-1.7219969162,1.105043289,2.2255807817|H,0.0 297336895,-1.1584842035,1.7444068157|H,-1.7092175135,-1.1560850571,2.2 109729469|C,0.2728124195,0.712216363,-1.087851943|H,-0.0872049935,1.35 72475213,-1.8928653971|C,0.2809663416,-0.6978618601,-1.0969396356|H,-0 .071645807,-1.3365685561,-1.9102275418|H,-1.2152779363,-2.4500620985,0 .0191165955|H,-1.2439324406,2.4324369938,0.050214664|C,-2.3186664021,- 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:56:40 2015.