Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3716. 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_endo_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 -0.97092 0.65728 1.48057 C -1.27052 1.33362 0.23063 C -1.21272 -1.33578 0.17229 C -0.94598 -0.69592 1.45429 H -0.72109 1.25025 2.37061 H -0.67885 -1.31429 2.32144 C 0.24183 0.73861 -0.93503 H -0.00967 1.27958 -1.85752 C 0.24235 -0.73985 -0.92609 H 0.03502 -1.27662 -1.86564 H -1.10824 -2.4348 0.12938 H -1.15623 2.4295 0.19509 C -2.38687 -0.76876 -0.5754 H -2.36346 -1.13127 -1.63663 H -3.33042 -1.16654 -0.11342 C -2.41224 0.75629 -0.55051 H -2.38811 1.15509 -1.59885 H -3.37503 1.10769 -0.0895 C 1.48326 1.15125 -0.22515 C 1.49496 -1.13234 -0.21125 O 2.19698 0.01413 0.19345 O 1.98622 2.2271 0.0586 O 2.00645 -2.20185 0.08032 Add virtual bond connecting atoms C7 and C2 Dist= 3.78D+00. Add virtual bond connecting atoms C9 and C3 Dist= 3.62D+00. The following ModRedundant input section has been read: B 3 9 D B 2 7 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 estimate D2E/DX2 ! ! R2 R(1,4) 1.3537 estimate D2E/DX2 ! ! R3 R(1,5) 1.0983 estimate D2E/DX2 ! ! R4 R(2,7) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,12) 1.1024 estimate D2E/DX2 ! ! R6 R(2,16) 1.499 estimate D2E/DX2 ! ! R7 R(3,4) 1.4574 estimate D2E/DX2 ! ! R8 R(3,9) 1.918 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,11) 1.1048 estimate D2E/DX2 ! ! R10 R(3,13) 1.5031 estimate D2E/DX2 ! ! R11 R(4,6) 1.098 estimate D2E/DX2 ! ! R12 R(7,8) 1.0986 estimate D2E/DX2 ! ! R13 R(7,9) 1.4785 estimate D2E/DX2 ! ! R14 R(7,19) 1.4884 estimate D2E/DX2 ! ! R15 R(9,10) 1.1018 estimate D2E/DX2 ! ! R16 R(9,20) 1.4947 estimate D2E/DX2 ! ! R17 R(13,14) 1.1217 estimate D2E/DX2 ! ! R18 R(13,15) 1.1234 estimate D2E/DX2 ! ! R19 R(13,16) 1.5255 estimate D2E/DX2 ! ! R20 R(16,17) 1.1219 estimate D2E/DX2 ! ! R21 R(16,18) 1.1238 estimate D2E/DX2 ! ! R22 R(19,21) 1.4063 estimate D2E/DX2 ! ! R23 R(19,22) 1.221 estimate D2E/DX2 ! ! R24 R(20,21) 1.4039 estimate D2E/DX2 ! ! R25 R(20,23) 1.2209 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.91 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.5331 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.4534 estimate D2E/DX2 ! ! A4 A(1,2,7) 101.95 estimate D2E/DX2 ! ! A5 A(1,2,12) 117.9867 estimate D2E/DX2 ! ! A6 A(1,2,16) 115.2281 estimate D2E/DX2 ! ! A7 A(7,2,12) 101.4526 estimate D2E/DX2 ! ! A8 A(7,2,16) 99.0705 estimate D2E/DX2 ! ! A9 A(12,2,16) 116.4252 estimate D2E/DX2 ! ! A10 A(4,3,9) 103.2074 estimate D2E/DX2 ! ! A11 A(4,3,11) 116.9739 estimate D2E/DX2 ! ! A12 A(4,3,13) 114.5141 estimate D2E/DX2 ! ! A13 A(9,3,11) 102.4212 estimate D2E/DX2 ! ! A14 A(9,3,13) 100.9848 estimate D2E/DX2 ! ! A15 A(11,3,13) 115.4562 estimate D2E/DX2 ! ! A16 A(1,4,3) 116.9091 estimate D2E/DX2 ! ! A17 A(1,4,6) 123.5123 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.4685 estimate D2E/DX2 ! ! A19 A(2,7,8) 99.7758 estimate D2E/DX2 ! ! A20 A(2,7,9) 107.1119 estimate D2E/DX2 ! ! A21 A(2,7,19) 105.6789 estimate D2E/DX2 ! ! A22 A(8,7,9) 119.84 estimate D2E/DX2 ! ! A23 A(8,7,19) 117.0592 estimate D2E/DX2 ! ! A24 A(9,7,19) 105.9058 estimate D2E/DX2 ! ! A25 A(3,9,7) 108.2939 estimate D2E/DX2 ! ! A26 A(3,9,10) 101.1989 estimate D2E/DX2 ! ! A27 A(3,9,20) 106.278 estimate D2E/DX2 ! ! A28 A(7,9,10) 118.8138 estimate D2E/DX2 ! ! A29 A(7,9,20) 105.4133 estimate D2E/DX2 ! ! A30 A(10,9,20) 115.9517 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4155 estimate D2E/DX2 ! ! A32 A(3,13,15) 108.5408 estimate D2E/DX2 ! ! A33 A(3,13,16) 112.4589 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.9881 estimate D2E/DX2 ! ! A35 A(14,13,16) 109.8086 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.4705 estimate D2E/DX2 ! ! A37 A(2,16,13) 112.3875 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4905 estimate D2E/DX2 ! ! A39 A(2,16,18) 108.5615 estimate D2E/DX2 ! ! A40 A(13,16,17) 109.8628 estimate D2E/DX2 ! ! A41 A(13,16,18) 109.4842 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.8938 estimate D2E/DX2 ! ! A43 A(7,19,21) 109.9435 estimate D2E/DX2 ! ! A44 A(7,19,22) 134.3203 estimate D2E/DX2 ! ! A45 A(21,19,22) 115.736 estimate D2E/DX2 ! ! A46 A(9,20,21) 110.0279 estimate D2E/DX2 ! ! A47 A(9,20,23) 134.0568 estimate D2E/DX2 ! ! A48 A(21,20,23) 115.9152 estimate D2E/DX2 ! ! A49 A(19,21,20) 108.707 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -61.4936 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -171.5109 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 44.6384 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 114.9356 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 4.9183 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -138.9324 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.4332 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 176.5893 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -175.8429 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.3132 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.1226 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.3323 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -57.2647 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -56.9628 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4922 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 64.8951 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 62.52 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -63.0251 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -175.6221 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -42.4419 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -164.826 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 78.813 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 65.4371 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -56.947 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -173.308 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 173.1271 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 50.743 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -65.618 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 63.3865 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -112.9326 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 174.939 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -1.3801 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -45.4058 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 138.2751 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -56.8578 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 177.4854 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 55.9819 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.7799 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 55.5633 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -65.9402 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.8079 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -63.8489 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 174.6476 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 165.9289 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -77.6504 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 43.619 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 55.7888 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 172.2096 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -66.521 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -53.7881 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 62.6326 estimate D2E/DX2 ! ! D52 D(11,3,13,16) -176.098 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.7596 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 115.2986 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -112.6548 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -111.6618 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 2.8772 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 134.9238 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 113.2019 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -132.2591 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.2125 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 113.3467 estimate D2E/DX2 ! ! D63 D(2,7,19,22) -66.4785 estimate D2E/DX2 ! ! D64 D(8,7,19,21) -136.6901 estimate D2E/DX2 ! ! D65 D(8,7,19,22) 43.4847 estimate D2E/DX2 ! ! D66 D(9,7,19,21) -0.0918 estimate D2E/DX2 ! ! D67 D(9,7,19,22) -179.917 estimate D2E/DX2 ! ! D68 D(3,9,20,21) -114.3606 estimate D2E/DX2 ! ! D69 D(3,9,20,23) 65.5051 estimate D2E/DX2 ! ! D70 D(7,9,20,21) 0.4553 estimate D2E/DX2 ! ! D71 D(7,9,20,23) -179.6789 estimate D2E/DX2 ! ! D72 D(10,9,20,21) 134.1005 estimate D2E/DX2 ! ! D73 D(10,9,20,23) -46.0337 estimate D2E/DX2 ! ! D74 D(3,13,16,2) -0.8136 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 121.3598 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -121.5388 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -122.901 estimate D2E/DX2 ! ! D78 D(14,13,16,17) -0.7276 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 116.3738 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 119.9229 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -117.9037 estimate D2E/DX2 ! ! D82 D(15,13,16,18) -0.8023 estimate D2E/DX2 ! ! D83 D(7,19,21,20) 0.3821 estimate D2E/DX2 ! ! D84 D(22,19,21,20) -179.7567 estimate D2E/DX2 ! ! D85 D(9,20,21,19) -0.5233 estimate D2E/DX2 ! ! D86 D(23,20,21,19) 179.5839 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 -0.970921 0.657280 1.480566 2 6 0 -1.270522 1.333615 0.230627 3 6 0 -1.212718 -1.335778 0.172286 4 6 0 -0.945977 -0.695917 1.454292 5 1 0 -0.721088 1.250253 2.370605 6 1 0 -0.678851 -1.314290 2.321438 7 6 0 0.241831 0.738608 -0.935030 8 1 0 -0.009667 1.279583 -1.857517 9 6 0 0.242353 -0.739847 -0.926087 10 1 0 0.035021 -1.276624 -1.865642 11 1 0 -1.108244 -2.434800 0.129382 12 1 0 -1.156230 2.429495 0.195085 13 6 0 -2.386866 -0.768760 -0.575398 14 1 0 -2.363461 -1.131269 -1.636631 15 1 0 -3.330415 -1.166541 -0.113416 16 6 0 -2.412241 0.756289 -0.550509 17 1 0 -2.388108 1.155088 -1.598850 18 1 0 -3.375025 1.107693 -0.089503 19 6 0 1.483257 1.151254 -0.225149 20 6 0 1.494956 -1.132344 -0.211248 21 8 0 2.196977 0.014127 0.193452 22 8 0 1.986215 2.227103 0.058602 23 8 0 2.006453 -2.201853 0.080315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452425 0.000000 3 C 2.396319 2.670656 0.000000 4 C 1.353682 2.392005 1.457433 0.000000 5 H 1.098273 2.210957 3.429557 2.162818 0.000000 6 H 2.163206 3.425342 2.214572 1.098036 2.565362 7 C 2.704161 2.000000 2.764948 3.029457 3.480836 8 H 3.529032 2.439881 3.522435 3.968294 4.287656 9 C 3.035783 2.815319 1.918017 2.660876 3.969496 10 H 3.993621 3.593346 2.390293 3.510205 4.990250 11 H 3.377205 3.773266 1.104810 2.192129 4.330426 12 H 2.197168 1.102397 3.765766 3.376094 2.512538 13 C 2.874974 2.513142 1.503052 2.490203 3.940833 14 H 3.854217 3.279759 2.153651 3.428206 4.942365 15 H 3.381466 3.257653 2.143574 2.892186 4.338184 16 C 2.492483 1.499000 2.517545 2.877162 3.411291 17 H 3.426227 2.151245 3.274581 3.850667 4.306342 18 H 2.906494 2.140667 3.273325 3.396555 3.621579 19 C 3.029268 2.797193 3.689385 3.483352 3.406887 20 C 3.485045 3.731498 2.742259 2.987080 4.153743 21 O 3.479351 3.710253 3.667248 3.460064 3.844880 22 O 3.637441 3.381457 4.789595 4.369181 3.691759 23 O 4.358910 4.822934 3.334907 3.587826 4.960035 6 7 8 9 10 6 H 0.000000 7 C 3.958109 0.000000 8 H 4.963834 1.098584 0.000000 9 C 3.424182 1.478482 2.238118 0.000000 10 H 4.247667 2.229343 2.556611 1.101762 0.000000 11 H 2.499006 3.609182 4.353307 2.410600 2.574597 12 H 4.331881 2.467961 2.617266 3.641125 4.404656 13 C 3.406843 3.051482 3.389781 2.652661 2.790733 14 H 4.305545 3.282717 3.376588 2.729167 2.413771 15 H 3.602934 4.131051 4.478033 3.688790 3.795863 16 C 3.942083 2.681840 2.784685 3.070236 3.442586 17 H 4.938425 2.744211 2.395702 3.310999 3.443248 18 H 4.352929 3.732665 3.805398 4.147132 4.524163 19 C 4.151954 1.488404 2.215833 2.367999 3.268516 20 C 3.342610 2.365300 3.285039 1.494678 2.211164 21 O 3.816203 2.370852 3.267588 2.375374 3.252685 22 O 4.976391 2.499159 2.924526 3.579589 4.448143 23 O 3.608498 3.576469 4.465460 2.502470 2.920504 11 12 13 14 15 11 H 0.000000 12 H 4.864975 0.000000 13 C 2.215238 3.512399 0.000000 14 H 2.528550 4.182300 1.121684 0.000000 15 H 2.570112 4.213517 1.123362 1.804558 0.000000 16 C 3.513646 2.221057 1.525463 2.178283 2.175171 17 H 4.184750 2.521872 2.179139 2.286802 2.912802 18 H 4.211349 2.598308 2.175690 2.903415 2.274797 19 C 4.438621 2.962666 4.334395 4.690355 5.343790 20 C 2.930712 4.458766 3.915781 4.113283 4.826484 21 O 4.114102 4.132554 4.713349 5.045665 5.660407 22 O 5.595894 3.151912 5.338632 5.750840 6.309752 23 O 3.123781 5.609378 4.667437 4.815621 5.439813 16 17 18 19 20 16 C 0.000000 17 H 1.121892 0.000000 18 H 1.123817 1.803990 0.000000 19 C 3.928964 4.107863 4.860370 0.000000 20 C 4.352955 4.715503 5.361838 2.283670 0.000000 21 O 4.727491 5.053429 5.685346 1.406300 1.403927 22 O 4.677684 4.799069 5.478860 1.221037 3.405883 23 O 5.354755 5.779344 6.319987 3.407399 1.220855 21 22 23 21 O 0.000000 22 O 2.227076 0.000000 23 O 2.227031 4.429055 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 -0.970921 0.657280 1.480566 2 6 0 -1.270522 1.333615 0.230627 3 6 0 -1.212718 -1.335778 0.172286 4 6 0 -0.945977 -0.695917 1.454292 5 1 0 -0.721088 1.250253 2.370605 6 1 0 -0.678851 -1.314290 2.321438 7 6 0 0.241831 0.738608 -0.935030 8 1 0 -0.009667 1.279583 -1.857517 9 6 0 0.242353 -0.739847 -0.926087 10 1 0 0.035021 -1.276624 -1.865642 11 1 0 -1.108244 -2.434800 0.129382 12 1 0 -1.156230 2.429495 0.195085 13 6 0 -2.386866 -0.768760 -0.575398 14 1 0 -2.363461 -1.131269 -1.636631 15 1 0 -3.330415 -1.166541 -0.113416 16 6 0 -2.412241 0.756289 -0.550509 17 1 0 -2.388108 1.155088 -1.598850 18 1 0 -3.375025 1.107693 -0.089503 19 6 0 1.483257 1.151254 -0.225149 20 6 0 1.494956 -1.132344 -0.211248 21 8 0 2.196977 0.014127 0.193452 22 8 0 1.986215 2.227103 0.058602 23 8 0 2.006453 -2.201853 0.080315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663320 0.8432541 0.6431637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6929972158 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) = -0.775661894182E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -- -1.54987 -1.46017 -1.44023 -1.36362 -1.21621 Alpha occ. eigenvalues -- -1.19270 -1.17299 -0.97261 -0.88084 -0.87382 Alpha occ. eigenvalues -- -0.83607 -0.80013 -0.67854 -0.66017 -0.65774 Alpha occ. eigenvalues -- -0.64440 -0.62767 -0.60032 -0.57940 -0.56340 Alpha occ. eigenvalues -- -0.55370 -0.54060 -0.53463 -0.52907 -0.52150 Alpha occ. eigenvalues -- -0.48624 -0.47459 -0.45519 -0.45122 -0.44540 Alpha occ. eigenvalues -- -0.42636 -0.42271 -0.38044 -0.37181 Alpha virt. eigenvalues -- -0.01419 0.00530 0.02222 0.06093 0.06989 Alpha virt. eigenvalues -- 0.07404 0.10021 0.10906 0.11462 0.11676 Alpha virt. eigenvalues -- 0.11764 0.12558 0.12640 0.12880 0.13944 Alpha virt. eigenvalues -- 0.14603 0.14619 0.14947 0.15128 0.15431 Alpha virt. eigenvalues -- 0.15495 0.15896 0.16706 0.18027 0.19081 Alpha virt. eigenvalues -- 0.19838 0.23009 0.23412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159925 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.029561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.040718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153928 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848163 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 4.216286 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.188874 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848744 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869939 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867012 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908021 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.903043 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151343 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907115 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901990 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.683572 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.687044 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256448 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267115 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266154 Mulliken charges: 1 1 C -0.159925 2 C -0.029561 3 C -0.040718 4 C -0.153928 5 H 0.151865 6 H 0.151837 7 C -0.216286 8 H 0.153723 9 C -0.188874 10 H 0.151256 11 H 0.130061 12 H 0.132988 13 C -0.150592 14 H 0.091979 15 H 0.096957 16 C -0.151343 17 H 0.092885 18 H 0.098010 19 C 0.316428 20 C 0.312956 21 O -0.256448 22 O -0.267115 23 O -0.266154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008060 2 C 0.103427 3 C 0.089344 4 C -0.002091 7 C -0.062563 9 C -0.037618 13 C 0.038344 16 C 0.039551 19 C 0.316428 20 C 0.312956 21 O -0.256448 22 O -0.267115 23 O -0.266154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0669 Y= -0.0266 Z= -1.7396 Tot= 6.3115 N-N= 4.676929972158D+02 E-N=-8.377207915339D+02 KE=-4.709155573301D+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 0.000037099 0.000035722 -0.000017790 2 6 0.039891072 -0.015726788 -0.030699761 3 6 0.041913575 0.017174729 -0.031594459 4 6 0.000028893 -0.000030200 -0.000006075 5 1 -0.000004109 0.000009414 0.000013662 6 1 -0.000001795 -0.000010148 0.000017391 7 6 -0.039986407 0.015638427 0.030744473 8 1 -0.000011229 -0.000008297 0.000004221 9 6 -0.041923183 -0.017085640 0.031498692 10 1 -0.000031881 0.000013655 0.000012838 11 1 0.000010608 -0.000010948 -0.000002098 12 1 0.000018333 -0.000001800 -0.000010163 13 6 -0.000053102 0.000043997 -0.000035719 14 1 -0.000014523 0.000001489 -0.000009616 15 1 0.000010670 0.000018108 -0.000014449 16 6 -0.000022273 -0.000051673 -0.000016127 17 1 -0.000004071 -0.000005244 -0.000008741 18 1 -0.000000005 -0.000008542 -0.000008843 19 6 0.000071945 -0.000033100 -0.000102643 20 6 -0.000079503 0.000050701 0.000160622 21 8 0.000077098 0.000002454 0.000046790 22 8 0.000004728 0.000025639 0.000055825 23 8 0.000068058 -0.000041954 -0.000028029 ------------------------------------------------------------------- Cartesian Forces: Max 0.041923183 RMS 0.013000256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053600245 RMS 0.005964519 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058727 RMS(Int)= 0.00015146 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970180 0.657101 1.480146 2 6 0 -1.269610 1.333290 0.230058 3 6 0 -1.212802 -1.335902 0.172357 4 6 0 -0.945651 -0.696051 1.454192 5 1 0 -0.720107 1.250200 2.370033 6 1 0 -0.678531 -1.314351 2.321392 7 6 0 0.240865 0.738780 -0.934415 8 1 0 -0.010836 1.279858 -1.856786 9 6 0 0.241877 -0.739782 -0.925869 10 1 0 0.034627 -1.276412 -1.865526 11 1 0 -1.108550 -2.434949 0.129572 12 1 0 -1.155015 2.429132 0.194316 13 6 0 -2.386772 -0.768847 -0.575446 14 1 0 -2.363503 -1.131442 -1.636652 15 1 0 -3.330373 -1.166425 -0.113395 16 6 0 -2.411635 0.756159 -0.550815 17 1 0 -2.387440 1.154827 -1.599204 18 1 0 -3.374296 1.107887 -0.089799 19 6 0 1.482318 1.151439 -0.224549 20 6 0 1.494571 -1.132181 -0.211177 21 8 0 2.196320 0.014363 0.193750 22 8 0 1.985144 2.227313 0.059344 23 8 0 2.006309 -2.201641 0.080143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452450 0.000000 3 C 2.396087 2.670419 0.000000 4 C 1.353623 2.392003 1.457354 0.000000 5 H 1.098273 2.210962 3.429351 2.162759 0.000000 6 H 2.163187 3.425355 2.214556 1.098036 2.565350 7 C 2.702481 1.997743 2.764489 3.028532 3.479137 8 H 3.527503 2.437680 3.521980 3.967452 4.286017 9 C 3.034678 2.813963 1.917695 2.660231 3.968427 10 H 3.992697 3.592082 2.390102 3.509743 4.989324 11 H 3.376976 3.773018 1.104810 2.192014 4.330229 12 H 2.197184 1.102397 3.765541 3.376076 2.512523 13 C 2.874981 2.513139 1.502986 2.490293 3.940833 14 H 3.854175 3.279651 2.153702 3.428292 4.942317 15 H 3.381587 3.257803 2.143475 2.892314 4.338316 16 C 2.492470 1.499021 2.517319 2.877164 3.411260 17 H 3.426187 2.151184 3.274436 3.850680 4.306268 18 H 2.906494 2.140751 3.273054 3.396530 3.621567 19 C 3.027392 2.795147 3.688912 3.482303 3.404745 20 C 3.483834 3.730139 2.741983 2.986361 4.152492 21 O 3.477736 3.708579 3.666849 3.459102 3.843052 22 O 3.635681 3.379622 4.789168 4.368205 3.689500 23 O 4.357969 4.821811 3.334769 3.587323 4.959047 6 7 8 9 10 6 H 0.000000 7 C 3.957388 0.000000 8 H 4.963155 1.098584 0.000000 9 C 3.423739 1.478587 2.238172 0.000000 10 H 4.247390 2.229462 2.556689 1.101762 0.000000 11 H 2.498946 3.609092 4.353204 2.410644 2.574778 12 H 4.331877 2.465726 2.614764 3.639799 4.403323 13 C 3.406953 3.050619 3.388819 2.652063 2.790180 14 H 4.305659 3.282316 3.376073 2.728849 2.413385 15 H 3.603101 4.130088 4.476945 3.688239 3.795430 16 C 3.942110 2.680151 2.782742 3.069142 3.441512 17 H 4.938450 2.742814 2.393789 3.310020 3.442130 18 H 4.352956 3.730819 3.803245 4.146035 4.523145 19 C 4.151049 1.488423 2.215897 2.367966 3.268498 20 C 3.342075 2.365448 3.285151 1.494659 2.211133 21 O 3.815378 2.370936 3.267677 2.375316 3.252635 22 O 4.975481 2.499159 2.924579 3.579563 4.448115 23 O 3.608164 3.576618 4.465580 2.502462 2.920481 11 12 13 14 15 11 H 0.000000 12 H 4.864734 0.000000 13 C 2.215130 3.512381 0.000000 14 H 2.528554 4.182173 1.121684 0.000000 15 H 2.569957 4.213656 1.123362 1.804543 0.000000 16 C 3.513421 2.221070 1.525407 2.178164 2.175258 17 H 4.184581 2.521792 2.179129 2.286701 2.912896 18 H 4.211106 2.598387 2.175589 2.903283 2.274859 19 C 4.438489 2.960317 4.333646 4.689981 5.342925 20 C 2.930794 4.457318 3.915294 4.112993 4.826056 21 O 4.114051 4.130685 4.712729 5.045317 5.659764 22 O 5.595763 3.149531 5.337938 5.750510 6.308884 23 O 3.123976 5.608125 4.667104 4.815389 5.439605 16 17 18 19 20 16 C 0.000000 17 H 1.121892 0.000000 18 H 1.123817 1.803993 0.000000 19 C 3.927540 4.106668 4.858678 0.000000 20 C 4.351968 4.714556 5.360831 2.283693 0.000000 21 O 4.726297 5.052346 5.684009 1.406313 1.403916 22 O 4.676350 4.797968 5.477130 1.221037 3.405884 23 O 5.353963 5.778505 6.319238 3.407426 1.220855 21 22 23 21 O 0.000000 22 O 2.227063 0.000000 23 O 2.227035 4.429053 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 -0.969497 0.657340 1.480305 2 6 0 -1.269177 1.333486 0.230255 3 6 0 -1.212822 -1.335719 0.172733 4 6 0 -0.945197 -0.695818 1.454444 5 1 0 -0.719070 1.250463 2.370077 6 1 0 -0.677928 -1.314098 2.321612 7 6 0 0.240865 0.738644 -0.934610 8 1 0 -0.011014 1.279696 -1.856948 9 6 0 0.241638 -0.739917 -0.925957 10 1 0 0.034029 -1.276582 -1.865515 11 1 0 -1.108763 -2.434786 0.129998 12 1 0 -1.154414 2.429307 0.194399 13 6 0 -2.386915 -0.768526 -0.574773 14 1 0 -2.364011 -1.131203 -1.635959 15 1 0 -3.330448 -1.165917 -0.112421 16 6 0 -2.411521 0.756485 -0.550246 17 1 0 -2.387564 1.155072 -1.598672 18 1 0 -3.373992 1.108405 -0.088979 19 6 0 1.482590 1.151152 -0.225133 20 6 0 1.494473 -1.132470 -0.211597 21 8 0 2.196526 0.013990 0.193044 22 8 0 1.985673 2.226964 0.058537 23 8 0 2.006120 -2.201992 0.079654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664743 0.8437020 0.6433974 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7372757222 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000122 0.000048 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) = -0.778248126498E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 0.000029498 0.000048283 0.000141367 2 6 0.040032598 -0.015760450 -0.030874262 3 6 0.041997709 0.017086683 -0.031733542 4 6 0.000018259 0.000008211 0.000101689 5 1 -0.000012786 0.000013256 0.000018195 6 1 -0.000012036 -0.000011133 0.000018658 7 6 -0.040066329 0.015688150 0.030831819 8 1 0.000057465 -0.000019240 -0.000070396 9 6 -0.041972772 -0.017187092 0.031512729 10 1 -0.000015154 0.000025581 -0.000001332 11 1 0.000018229 -0.000020798 -0.000007850 12 1 -0.000037367 0.000037200 0.000035098 13 6 -0.000106339 0.000037813 -0.000031240 14 1 -0.000009194 -0.000013309 -0.000007406 15 1 0.000000488 0.000032061 -0.000017911 16 6 -0.000145755 0.000001361 0.000004441 17 1 -0.000014523 -0.000008015 -0.000013498 18 1 0.000001043 -0.000003470 -0.000010928 19 6 0.000172246 -0.000030962 -0.000108576 20 6 -0.000073190 0.000058486 0.000143533 21 8 0.000074655 0.000033021 0.000042527 22 8 -0.000003735 0.000019967 0.000056332 23 8 0.000066988 -0.000035606 -0.000029445 ------------------------------------------------------------------- Cartesian Forces: Max 0.041997709 RMS 0.013032495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053601966 RMS 0.005961635 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058570 RMS(Int)= 0.00015106 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970603 0.657416 1.480467 2 6 0 -1.270602 1.333736 0.230701 3 6 0 -1.211807 -1.335428 0.171723 4 6 0 -0.945243 -0.695716 1.453874 5 1 0 -0.720779 1.250311 2.370560 6 1 0 -0.677879 -1.314199 2.320868 7 6 0 0.241352 0.738525 -0.934816 8 1 0 -0.010062 1.279365 -1.857405 9 6 0 0.241389 -0.740036 -0.925480 10 1 0 0.033856 -1.276924 -1.864927 11 1 0 -1.107029 -2.434414 0.128625 12 1 0 -1.156536 2.429643 0.195282 13 6 0 -2.386258 -0.768615 -0.575697 14 1 0 -2.362802 -1.130991 -1.636974 15 1 0 -3.329671 -1.166714 -0.113711 16 6 0 -2.412145 0.756373 -0.550549 17 1 0 -2.388157 1.155257 -1.598861 18 1 0 -3.374973 1.107565 -0.089474 19 6 0 1.482870 1.151077 -0.225083 20 6 0 1.494024 -1.132543 -0.210660 21 8 0 2.196323 0.013878 0.193741 22 8 0 1.986067 2.226877 0.058427 23 8 0 2.005393 -2.202075 0.081041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452351 0.000000 3 C 2.396334 2.670462 0.000000 4 C 1.353631 2.391795 1.457463 0.000000 5 H 1.098273 2.210942 3.429583 2.162804 0.000000 6 H 2.163152 3.425153 2.214578 1.098036 2.565350 7 C 2.703517 1.999678 2.763581 3.028348 3.480393 8 H 3.528576 2.439694 3.521178 3.967376 4.287383 9 C 3.034861 2.814854 1.915757 2.659208 3.968770 10 H 3.992777 3.592884 2.388105 3.508686 4.989564 11 H 3.377203 3.773079 1.104810 2.192151 4.330434 12 H 2.197057 1.102397 3.765551 3.375880 2.512478 13 C 2.874970 2.512935 1.503079 2.490179 3.940852 14 H 3.854225 3.279632 2.153594 3.428159 4.942385 15 H 3.381428 3.257396 2.143661 2.892171 4.338195 16 C 2.492561 1.498939 2.517562 2.877164 3.411389 17 H 3.426304 2.151297 3.274488 3.850622 4.306448 18 H 2.906604 2.140570 3.273488 3.396665 3.621725 19 C 3.028553 2.796912 3.688014 3.482136 3.406359 20 C 3.483999 3.731017 2.740237 2.985216 4.152835 21 O 3.478394 3.709847 3.665578 3.458453 3.844059 22 O 3.636935 3.381313 4.788450 4.368226 3.691430 23 O 4.357939 4.822500 3.333118 3.586090 4.959121 6 7 8 9 10 6 H 0.000000 7 C 3.957036 0.000000 8 H 4.962914 1.098584 0.000000 9 C 3.422498 1.478590 2.238234 0.000000 10 H 4.246037 2.229394 2.556677 1.101762 0.000000 11 H 2.498996 3.607849 4.351988 2.408378 2.572091 12 H 4.331695 2.468014 2.617455 3.641040 4.404559 13 C 3.406803 3.050372 3.388703 2.650980 2.788807 14 H 4.305466 3.281727 3.375469 2.727798 2.411893 15 H 3.602905 4.129934 4.477005 3.686935 3.793708 16 C 3.942078 2.681236 2.784133 3.069374 3.441629 17 H 4.938373 2.743891 2.395326 3.310603 3.442738 18 H 4.353046 3.732104 3.804961 4.146157 4.523068 19 C 4.150697 1.488384 2.215802 2.368151 3.268626 20 C 3.340478 2.365266 3.285018 1.494698 2.211229 21 O 3.814379 2.370794 3.267536 2.375460 3.252776 22 O 4.975386 2.499151 2.924504 3.579742 4.448263 23 O 3.606257 3.576442 4.465429 2.502469 2.920557 11 12 13 14 15 11 H 0.000000 12 H 4.864765 0.000000 13 C 2.215260 3.512190 0.000000 14 H 2.528481 4.182147 1.121684 0.000000 15 H 2.570199 4.213286 1.123362 1.804562 0.000000 16 C 3.513648 2.220957 1.525415 2.178278 2.175074 17 H 4.184642 2.521884 2.179025 2.286706 2.912674 18 H 4.211502 2.598161 2.175781 2.903512 2.274860 19 C 4.437164 2.962753 4.333393 4.689399 5.342762 20 C 2.928388 4.458635 3.914368 4.112113 4.824790 21 O 4.112238 4.132504 4.712152 5.044587 5.659057 22 O 5.594623 3.152110 5.337819 5.749984 6.308975 23 O 3.121444 5.609248 4.666123 4.814553 5.438088 16 17 18 19 20 16 C 0.000000 17 H 1.121892 0.000000 18 H 1.123817 1.803976 0.000000 19 C 3.928468 4.107570 4.859931 0.000000 20 C 4.352204 4.715130 5.360961 2.283692 0.000000 21 O 4.726864 5.053080 5.684690 1.406289 1.403939 22 O 4.677339 4.798834 5.478639 1.221037 3.405910 23 O 5.354060 5.779016 6.319109 3.407399 1.220855 21 22 23 21 O 0.000000 22 O 2.227080 0.000000 23 O 2.227017 4.429053 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 -0.970169 0.657174 1.480706 2 6 0 -1.270643 1.333512 0.231065 3 6 0 -1.211359 -1.335636 0.171907 4 6 0 -0.944561 -0.695952 1.454023 5 1 0 -0.720210 1.250061 2.370767 6 1 0 -0.676839 -1.314438 2.320905 7 6 0 0.241101 0.738659 -0.934907 8 1 0 -0.010670 1.279508 -1.857394 9 6 0 0.241421 -0.739903 -0.925662 10 1 0 0.033729 -1.276773 -1.865084 11 1 0 -1.106385 -2.434599 0.128713 12 1 0 -1.156793 2.429444 0.195682 13 6 0 -2.386124 -0.769000 -0.575152 14 1 0 -2.362893 -1.131306 -1.636458 15 1 0 -3.329333 -1.167306 -0.112929 16 6 0 -2.412292 0.755982 -0.549903 17 1 0 -2.388670 1.154934 -1.598198 18 1 0 -3.375059 1.106964 -0.088541 19 6 0 1.482738 1.151402 -0.225493 20 6 0 1.494327 -1.132216 -0.211213 21 8 0 2.196522 0.014313 0.193064 22 8 0 1.985810 2.227281 0.057943 23 8 0 2.005980 -2.201670 0.080281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664759 0.8436956 0.6433980 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7375510794 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 -0.000108 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) = -0.778340578024E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 0.000030378 -0.000013402 0.000082506 2 6 0.039966820 -0.015637952 -0.030831446 3 6 0.042070889 0.017236751 -0.031778910 4 6 0.000016391 -0.000042145 0.000155307 5 1 -0.000014427 0.000009692 0.000015543 6 1 -0.000009473 -0.000014211 0.000021405 7 6 -0.040033238 0.015740485 0.030757602 8 1 0.000004563 -0.000019634 -0.000009799 9 6 -0.042020024 -0.017145159 0.031600973 10 1 0.000044012 0.000026900 -0.000069767 11 1 -0.000053306 -0.000060022 0.000048799 12 1 0.000024796 0.000007659 -0.000015258 13 6 -0.000178090 -0.000008611 -0.000015986 14 1 -0.000024966 0.000004688 -0.000014370 15 1 0.000012262 0.000012954 -0.000016541 16 6 -0.000071509 -0.000049842 -0.000012097 17 1 0.000000817 0.000009185 -0.000005771 18 1 -0.000009577 -0.000022956 -0.000012979 19 6 0.000078600 -0.000044027 -0.000120518 20 6 0.000025487 0.000053308 0.000148989 21 8 0.000074799 -0.000025466 0.000043782 22 8 0.000003881 0.000020785 0.000055035 23 8 0.000060917 -0.000038980 -0.000026498 ------------------------------------------------------------------- Cartesian Forces: Max 0.042070889 RMS 0.013035242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053547668 RMS 0.005961731 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 --- -0.02733 -0.00049 0.00656 0.00863 0.00963 Eigenvalues --- 0.01034 0.01284 0.01737 0.02048 0.02213 Eigenvalues --- 0.02249 0.03456 0.03510 0.03636 0.04009 Eigenvalues --- 0.04208 0.05041 0.05147 0.05225 0.05519 Eigenvalues --- 0.05904 0.06161 0.06391 0.07597 0.07918 Eigenvalues --- 0.08021 0.08403 0.08409 0.09025 0.09885 Eigenvalues --- 0.10679 0.12506 0.12550 0.15549 0.15971 Eigenvalues --- 0.15991 0.19626 0.22143 0.25000 0.25001 Eigenvalues --- 0.26388 0.29273 0.29952 0.31180 0.31225 Eigenvalues --- 0.31373 0.31393 0.31396 0.32024 0.33154 Eigenvalues --- 0.33214 0.33432 0.33521 0.33570 0.33862 Eigenvalues --- 0.33874 0.33900 0.37053 0.41587 0.43607 Eigenvalues --- 0.49291 0.94926 0.95006 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D60 D46 1 0.60309 0.58977 0.11482 -0.11243 -0.11063 D58 D34 D6 D3 D20 1 0.10894 0.10818 -0.10463 -0.10391 0.10115 RFO step: Lambda0=5.219337684D-02 Lambda=-1.61534760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02835068 RMS(Int)= 0.00473188 Iteration 2 RMS(Cart)= 0.00755785 RMS(Int)= 0.00059420 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00059411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74468 -0.00106 0.00000 -0.02747 -0.02693 2.71775 R2 2.55809 -0.00222 0.00000 0.00031 0.00066 2.55874 R3 2.07543 0.00002 0.00000 -0.00072 -0.00072 2.07471 R4 3.77945 -0.05175 0.00000 0.26139 0.26095 4.04040 R5 2.08323 0.00000 0.00000 -0.00637 -0.00637 2.07686 R6 2.83270 -0.00082 0.00000 -0.01953 -0.01912 2.81358 R7 2.75415 -0.00097 0.00000 -0.01803 -0.01825 2.73590 R8 3.62453 -0.05360 0.00000 -0.01708 -0.01691 3.60762 R9 2.08779 0.00001 0.00000 -0.00245 -0.00245 2.08534 R10 2.84036 -0.00068 0.00000 -0.00929 -0.00960 2.83076 R11 2.07499 0.00002 0.00000 0.00018 0.00018 2.07517 R12 2.07602 -0.00001 0.00000 -0.00821 -0.00821 2.06781 R13 2.79393 0.00426 0.00000 -0.01798 -0.01809 2.77584 R14 2.81268 0.00005 0.00000 -0.01375 -0.01353 2.79914 R15 2.08203 -0.00001 0.00000 -0.00098 -0.00098 2.08105 R16 2.82453 0.00011 0.00000 -0.00005 -0.00009 2.82444 R17 2.11968 0.00001 0.00000 -0.00062 -0.00062 2.11906 R18 2.12285 -0.00002 0.00000 -0.00049 -0.00049 2.12235 R19 2.88271 -0.00218 0.00000 -0.00717 -0.00706 2.87565 R20 2.12007 0.00001 0.00000 -0.00071 -0.00071 2.11936 R21 2.12371 -0.00001 0.00000 0.00001 0.00001 2.12372 R22 2.65752 0.00003 0.00000 0.00397 0.00378 2.66131 R23 2.30743 0.00004 0.00000 0.00057 0.00057 2.30799 R24 2.65304 0.00006 0.00000 -0.00054 -0.00089 2.65215 R25 2.30708 0.00006 0.00000 0.00044 0.00044 2.30752 A1 2.04046 -0.00117 0.00000 0.00877 0.00900 2.04947 A2 2.08625 0.00060 0.00000 -0.00318 -0.00339 2.08286 A3 2.15467 0.00051 0.00000 -0.00654 -0.00670 2.14797 A4 1.77936 -0.00111 0.00000 -0.04755 -0.04679 1.73257 A5 2.05926 -0.00088 0.00000 0.02407 0.02093 2.08018 A6 2.01111 0.00202 0.00000 0.03498 0.03196 2.04307 A7 1.77068 0.00184 0.00000 -0.02914 -0.02849 1.74219 A8 1.72911 -0.00124 0.00000 -0.05348 -0.05263 1.67647 A9 2.03200 -0.00083 0.00000 0.02141 0.01811 2.05011 A10 1.80131 -0.00087 0.00000 -0.00161 -0.00111 1.80020 A11 2.04158 -0.00081 0.00000 0.00604 0.00602 2.04760 A12 1.99865 0.00185 0.00000 0.01767 0.01643 2.01508 A13 1.78759 0.00149 0.00000 -0.03572 -0.03610 1.75149 A14 1.76252 -0.00098 0.00000 -0.00657 -0.00613 1.75638 A15 2.01509 -0.00080 0.00000 0.00684 0.00666 2.02175 A16 2.04045 -0.00114 0.00000 0.01060 0.01015 2.05059 A17 2.15570 0.00050 0.00000 -0.00527 -0.00507 2.15063 A18 2.08512 0.00057 0.00000 -0.00601 -0.00579 2.07933 A19 1.74142 -0.00086 0.00000 -0.04273 -0.04153 1.69989 A20 1.86946 0.00253 0.00000 -0.02760 -0.02804 1.84141 A21 1.84444 -0.00113 0.00000 -0.02040 -0.02030 1.82415 A22 2.09160 -0.00037 0.00000 0.03482 0.03304 2.12464 A23 2.04307 0.00053 0.00000 0.02926 0.02729 2.07036 A24 1.84840 -0.00055 0.00000 0.00803 0.00740 1.85581 A25 1.89009 0.00284 0.00000 0.01817 0.01798 1.90806 A26 1.76625 -0.00105 0.00000 -0.03496 -0.03483 1.73142 A27 1.85490 -0.00110 0.00000 -0.01962 -0.01959 1.83531 A28 2.07369 -0.00041 0.00000 0.01496 0.01486 2.08855 A29 1.83981 -0.00072 0.00000 0.00039 0.00070 1.84051 A30 2.02374 0.00061 0.00000 0.01620 0.01540 2.03914 A31 1.90966 0.00034 0.00000 -0.00387 -0.00360 1.90606 A32 1.89439 0.00036 0.00000 -0.00370 -0.00366 1.89073 A33 1.96278 -0.00113 0.00000 0.00881 0.00830 1.97108 A34 1.86729 -0.00018 0.00000 0.00274 0.00265 1.86995 A35 1.91652 -0.00044 0.00000 -0.00280 -0.00255 1.91397 A36 1.91062 0.00110 0.00000 -0.00147 -0.00141 1.90921 A37 1.96153 -0.00118 0.00000 0.00836 0.00860 1.97014 A38 1.91097 0.00044 0.00000 0.00032 0.00014 1.91111 A39 1.89476 0.00029 0.00000 -0.00857 -0.00853 1.88622 A40 1.91747 -0.00053 0.00000 -0.00483 -0.00482 1.91265 A41 1.91086 0.00122 0.00000 0.00196 0.00183 1.91269 A42 1.86565 -0.00018 0.00000 0.00244 0.00248 1.86812 A43 1.91888 0.00034 0.00000 -0.00369 -0.00330 1.91558 A44 2.34433 -0.00015 0.00000 0.00297 0.00277 2.34711 A45 2.01997 -0.00019 0.00000 0.00072 0.00052 2.02050 A46 1.92035 0.00042 0.00000 -0.00370 -0.00373 1.91662 A47 2.33973 -0.00019 0.00000 0.00143 0.00142 2.34115 A48 2.02310 -0.00023 0.00000 0.00226 0.00225 2.02535 A49 1.89730 0.00051 0.00000 -0.00103 -0.00125 1.89604 D1 -1.07327 0.00223 0.00000 0.00894 0.00906 -1.06421 D2 -2.99343 0.00108 0.00000 0.06460 0.06514 -2.92829 D3 0.77909 0.00090 0.00000 -0.06695 -0.06768 0.71140 D4 2.00600 0.00123 0.00000 -0.00774 -0.00772 1.99828 D5 0.08584 0.00009 0.00000 0.04792 0.04835 0.13420 D6 -2.42483 -0.00010 0.00000 -0.08363 -0.08447 -2.50930 D7 0.00756 0.00007 0.00000 0.01015 0.00974 0.01730 D8 3.08206 -0.00094 0.00000 -0.00183 -0.00195 3.08011 D9 -3.06904 0.00111 0.00000 0.02738 0.02704 -3.04200 D10 0.00547 0.00009 0.00000 0.01541 0.01535 0.02081 D11 -3.12628 0.00087 0.00000 0.00579 0.00643 -3.11985 D12 0.96573 0.00063 0.00000 -0.00029 0.00018 0.96591 D13 -0.99946 0.00066 0.00000 0.01173 0.01208 -0.98738 D14 -0.99419 0.00020 0.00000 0.00327 0.00337 -0.99082 D15 3.09782 -0.00005 0.00000 -0.00281 -0.00288 3.09495 D16 1.13263 -0.00001 0.00000 0.00921 0.00902 1.14165 D17 1.09118 -0.00054 0.00000 0.00006 -0.00024 1.09094 D18 -1.09999 -0.00079 0.00000 -0.00602 -0.00649 -1.10648 D19 -3.06518 -0.00075 0.00000 0.00599 0.00541 -3.05977 D20 -0.74075 -0.00093 0.00000 0.07143 0.07220 -0.66855 D21 -2.87676 0.00023 0.00000 0.07168 0.07240 -2.80436 D22 1.37555 0.00004 0.00000 0.07339 0.07414 1.44968 D23 1.14209 -0.00224 0.00000 -0.00135 -0.00152 1.14057 D24 -0.99391 -0.00107 0.00000 -0.00110 -0.00133 -0.99524 D25 -3.02479 -0.00126 0.00000 0.00061 0.00041 -3.02438 D26 3.02164 -0.00108 0.00000 -0.05889 -0.05922 2.96242 D27 0.88563 0.00009 0.00000 -0.05864 -0.05902 0.82661 D28 -1.14525 -0.00010 0.00000 -0.05692 -0.05728 -1.20253 D29 1.10630 -0.00185 0.00000 0.04457 0.04491 1.15122 D30 -1.97105 -0.00088 0.00000 0.05604 0.05611 -1.91493 D31 3.05326 -0.00097 0.00000 0.00305 0.00329 3.05656 D32 -0.02409 0.00000 0.00000 0.01452 0.01449 -0.00959 D33 -0.79248 -0.00095 0.00000 0.04604 0.04609 -0.74639 D34 2.41336 0.00002 0.00000 0.05751 0.05729 2.47065 D35 -0.99236 -0.00051 0.00000 -0.01010 -0.00967 -1.00203 D36 3.09770 -0.00083 0.00000 -0.01695 -0.01609 3.08161 D37 0.97707 -0.00057 0.00000 -0.01083 -0.01037 0.96670 D38 -3.12030 0.00011 0.00000 -0.00133 -0.00142 -3.12172 D39 0.96976 -0.00020 0.00000 -0.00819 -0.00784 0.96192 D40 -1.15087 0.00006 0.00000 -0.00207 -0.00212 -1.15299 D41 1.07875 0.00082 0.00000 0.00605 0.00547 1.08422 D42 -1.11437 0.00050 0.00000 -0.00080 -0.00095 -1.11532 D43 3.04818 0.00076 0.00000 0.00532 0.00477 3.05295 D44 2.89600 -0.00009 0.00000 -0.03682 -0.03674 2.85926 D45 -1.35525 0.00009 0.00000 -0.03775 -0.03758 -1.39284 D46 0.76130 0.00100 0.00000 -0.03648 -0.03654 0.72475 D47 0.97370 0.00078 0.00000 -0.03791 -0.03814 0.93556 D48 3.00562 0.00096 0.00000 -0.03883 -0.03898 2.96665 D49 -1.16101 0.00187 0.00000 -0.03756 -0.03793 -1.19895 D50 -0.93878 -0.00009 0.00000 0.00507 0.00506 -0.93372 D51 1.09315 0.00009 0.00000 0.00415 0.00422 1.09737 D52 -3.07349 0.00100 0.00000 0.00542 0.00526 -3.06823 D53 0.01326 0.00007 0.00000 0.00129 0.00123 0.01449 D54 2.01234 0.00060 0.00000 -0.02109 -0.02122 1.99112 D55 -1.96620 0.00041 0.00000 0.01547 0.01536 -1.95084 D56 -1.94887 -0.00051 0.00000 0.05703 0.05770 -1.89116 D57 0.05022 0.00002 0.00000 0.03465 0.03525 0.08546 D58 2.35486 -0.00017 0.00000 0.07122 0.07183 2.42669 D59 1.97575 -0.00035 0.00000 -0.03023 -0.03040 1.94535 D60 -2.30836 0.00018 0.00000 -0.05261 -0.05285 -2.36121 D61 -0.00371 -0.00002 0.00000 -0.01604 -0.01627 -0.01998 D62 1.97827 0.00176 0.00000 -0.01822 -0.01848 1.95979 D63 -1.16027 0.00147 0.00000 -0.01750 -0.01771 -1.17798 D64 -2.38569 0.00025 0.00000 -0.06947 -0.06976 -2.45545 D65 0.75895 -0.00005 0.00000 -0.06874 -0.06899 0.68996 D66 -0.00160 -0.00036 0.00000 0.01820 0.01846 0.01686 D67 -3.14014 -0.00066 0.00000 0.01892 0.01923 -3.12092 D68 -1.99597 -0.00202 0.00000 -0.00293 -0.00281 -1.99878 D69 1.14328 -0.00159 0.00000 -0.01373 -0.01373 1.12955 D70 0.00795 0.00039 0.00000 0.00918 0.00920 0.01714 D71 -3.13599 0.00082 0.00000 -0.00163 -0.00173 -3.13772 D72 2.34050 -0.00034 0.00000 0.04411 0.04451 2.38501 D73 -0.80344 0.00009 0.00000 0.03331 0.03359 -0.76985 D74 -0.01420 -0.00006 0.00000 -0.02335 -0.02307 -0.03727 D75 2.11813 -0.00068 0.00000 -0.02065 -0.02045 2.09768 D76 -2.12125 -0.00049 0.00000 -0.01935 -0.01919 -2.14044 D77 -2.14503 0.00059 0.00000 -0.02244 -0.02231 -2.16734 D78 -0.01270 -0.00003 0.00000 -0.01974 -0.01969 -0.03239 D79 2.03111 0.00016 0.00000 -0.01844 -0.01843 2.01268 D80 2.09305 0.00042 0.00000 -0.02327 -0.02322 2.06983 D81 -2.05781 -0.00020 0.00000 -0.02057 -0.02060 -2.07841 D82 -0.01400 -0.00001 0.00000 -0.01927 -0.01934 -0.03334 D83 0.00667 0.00062 0.00000 -0.01271 -0.01288 -0.00621 D84 -3.13735 0.00085 0.00000 -0.01328 -0.01348 3.13236 D85 -0.00913 -0.00063 0.00000 0.00209 0.00221 -0.00693 D86 3.13433 -0.00097 0.00000 0.01072 0.01093 -3.13792 Item Value Threshold Converged? Maximum Force 0.053599 0.000450 NO RMS Force 0.005965 0.000300 NO Maximum Displacement 0.138344 0.001800 NO RMS Displacement 0.030284 0.001200 NO Predicted change in Energy= 1.238831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982588 0.667854 1.491180 2 6 0 -1.341949 1.359339 0.282440 3 6 0 -1.205721 -1.319801 0.172594 4 6 0 -0.923702 -0.684013 1.442356 5 1 0 -0.698229 1.248215 2.378695 6 1 0 -0.605642 -1.303437 2.291500 7 6 0 0.269806 0.723434 -0.970277 8 1 0 -0.019434 1.281364 -1.866051 9 6 0 0.241409 -0.744697 -0.931768 10 1 0 0.000456 -1.309346 -1.846014 11 1 0 -1.076750 -2.414213 0.114490 12 1 0 -1.204228 2.448279 0.226790 13 6 0 -2.370593 -0.758637 -0.583773 14 1 0 -2.320644 -1.105714 -1.648896 15 1 0 -3.313904 -1.179136 -0.142522 16 6 0 -2.427508 0.761472 -0.542715 17 1 0 -2.371558 1.168127 -1.586412 18 1 0 -3.412827 1.090175 -0.113671 19 6 0 1.491571 1.135622 -0.241254 20 6 0 1.478465 -1.147787 -0.196156 21 8 0 2.189368 -0.004814 0.201243 22 8 0 1.995032 2.210685 0.045855 23 8 0 1.965899 -2.220606 0.124035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438173 0.000000 3 C 2.395669 2.684849 0.000000 4 C 1.354029 2.386550 1.447777 0.000000 5 H 1.097890 2.195679 3.423323 2.158952 0.000000 6 H 2.160692 3.415968 2.202299 1.098131 2.554819 7 C 2.762308 2.138090 2.767335 3.037461 3.525351 8 H 3.546133 2.524112 3.511326 3.952969 4.298806 9 C 3.060089 2.899705 1.909069 2.645304 3.976655 10 H 4.001570 3.668003 2.351543 3.472534 4.987730 11 H 3.376874 3.786585 1.103515 2.186377 4.322416 12 H 2.194930 1.099025 3.768470 3.371579 2.515330 13 C 2.875216 2.508836 1.497973 2.490836 3.949744 14 H 3.846558 3.280912 2.146326 3.418350 4.939099 15 H 3.393433 3.242384 2.136240 2.910335 4.369248 16 C 2.496655 1.488881 2.517167 2.879473 3.429572 17 H 3.413368 2.142258 3.262371 3.834077 4.304477 18 H 2.942782 2.125533 3.280435 3.429972 3.688619 19 C 3.056402 2.890180 3.670934 3.461092 3.416436 20 C 3.492912 3.803875 2.714851 2.944523 4.136264 21 O 3.489659 3.786516 3.640966 3.419485 3.827479 22 O 3.651782 3.451985 4.767097 4.341486 3.690819 23 O 4.348087 4.876776 3.297420 3.528298 4.920751 6 7 8 9 10 6 H 0.000000 7 C 3.938756 0.000000 8 H 4.930524 1.094238 0.000000 9 C 3.379222 1.468911 2.246297 0.000000 10 H 4.181676 2.229723 2.590864 1.101242 0.000000 11 H 2.489003 3.582563 4.324089 2.370544 2.494931 12 H 4.323968 2.565314 2.673090 3.691506 4.457301 13 C 3.417463 3.052479 3.366570 2.635118 2.741971 14 H 4.301981 3.242952 3.322780 2.684906 2.338339 15 H 3.643431 4.141006 4.458491 3.667682 3.728783 16 C 3.951685 2.731256 2.796485 3.089179 3.447012 17 H 4.925981 2.748487 2.371394 3.303793 3.439726 18 H 4.403920 3.798692 3.823939 4.170070 4.517657 19 C 4.094161 1.481243 2.223588 2.361210 3.282765 20 C 3.249025 2.358302 3.306513 1.494628 2.220955 21 O 3.723932 2.363794 3.287365 2.371853 3.268700 22 O 4.914823 2.494162 2.928667 3.572846 4.466332 23 O 3.485962 3.569541 4.490633 2.503376 2.928216 11 12 13 14 15 11 H 0.000000 12 H 4.865459 0.000000 13 C 2.214165 3.507383 0.000000 14 H 2.523682 4.170785 1.121357 0.000000 15 H 2.568331 4.212513 1.123102 1.805856 0.000000 16 C 3.513038 2.221232 1.521728 2.172887 2.170670 17 H 4.171660 2.507818 2.172028 2.275268 2.912469 18 H 4.217825 2.615009 2.173789 2.893390 2.271650 19 C 4.395924 3.034710 4.315304 4.640908 5.334833 20 C 2.868703 4.506375 3.888050 4.067610 4.792771 21 O 4.059588 4.187459 4.688042 4.997520 5.637659 22 O 5.552498 3.213168 5.317141 5.700504 6.301680 23 O 3.048817 5.644356 4.630713 4.770819 5.388137 16 17 18 19 20 16 C 0.000000 17 H 1.121518 0.000000 18 H 1.123823 1.805349 0.000000 19 C 3.948424 4.090755 4.906268 0.000000 20 C 4.361422 4.703078 5.379593 2.283892 0.000000 21 O 4.738798 5.037216 5.716884 1.408303 1.403459 22 O 4.691002 4.776854 5.525028 1.221338 3.406574 23 O 5.351576 5.763911 6.320480 3.409206 1.221087 21 22 23 21 O 0.000000 22 O 2.229428 0.000000 23 O 2.228370 4.432077 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 -0.987564 0.648001 1.491346 2 6 0 -1.361638 1.336157 0.285174 3 6 0 -1.176195 -1.339692 0.167440 4 6 0 -0.903831 -0.702406 1.438559 5 1 0 -0.712476 1.230994 2.380058 6 1 0 -0.572981 -1.318258 2.285409 7 6 0 0.259477 0.733650 -0.971965 8 1 0 -0.041503 1.288683 -1.865669 9 6 0 0.258231 -0.734858 -0.937612 10 1 0 0.026208 -1.301266 -1.853080 11 1 0 -1.027155 -2.431368 0.105994 12 1 0 -1.244122 2.427606 0.232418 13 6 0 -2.352483 -0.797978 -0.585432 14 1 0 -2.297921 -1.141055 -1.651623 15 1 0 -3.287138 -1.237058 -0.143859 16 6 0 -2.437362 0.720700 -0.539930 17 1 0 -2.390667 1.131272 -1.582549 18 1 0 -3.427859 1.029951 -0.108353 19 6 0 1.474647 1.166245 -0.243744 20 6 0 1.503740 -1.117135 -0.205161 21 8 0 2.194101 0.037630 0.194357 22 8 0 1.958669 2.249598 0.045625 23 8 0 2.011416 -2.181680 0.111168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618675 0.8427372 0.6438061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5988640955 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000646 -0.000192 -0.006990 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.653981059751E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000770042 0.006888232 -0.000388065 2 6 0.037055101 -0.013509828 -0.025272748 3 6 0.040601121 0.014627415 -0.029782212 4 6 -0.000922530 -0.006361485 0.002454610 5 1 0.000531544 0.000314285 0.001061100 6 1 0.000665195 -0.000002908 0.000758001 7 6 -0.033014900 0.009853792 0.026044807 8 1 -0.001046460 0.000237740 0.000644543 9 6 -0.037343040 -0.011558811 0.026874848 10 1 0.001416230 0.000301751 -0.001166186 11 1 -0.001878194 -0.002027221 0.001238434 12 1 0.000091459 0.000866372 -0.000131252 13 6 -0.003112022 -0.001896409 -0.000346367 14 1 -0.000732804 -0.000360592 -0.000673229 15 1 -0.000695052 -0.000194562 -0.000128793 16 6 -0.001086991 0.001213292 -0.001029497 17 1 -0.000499511 0.000777536 -0.000699289 18 1 -0.001099280 0.000027797 -0.000209811 19 6 -0.000775610 0.000460578 -0.001035540 20 6 0.001217021 0.000640163 0.000872009 21 8 0.000688019 -0.000542211 0.000949615 22 8 0.000610949 0.000275884 0.000399414 23 8 0.000099797 -0.000030808 -0.000434392 ------------------------------------------------------------------- Cartesian Forces: Max 0.040601121 RMS 0.011547566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043995782 RMS 0.005035414 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 --- -0.03016 0.00106 0.00648 0.00864 0.00961 Eigenvalues --- 0.01034 0.01279 0.01714 0.02048 0.02187 Eigenvalues --- 0.02229 0.03377 0.03515 0.03652 0.03858 Eigenvalues --- 0.04060 0.04880 0.05082 0.05230 0.05366 Eigenvalues --- 0.06089 0.06385 0.06778 0.07135 0.07923 Eigenvalues --- 0.08182 0.08475 0.08484 0.09210 0.10130 Eigenvalues --- 0.10850 0.12634 0.12798 0.15426 0.15960 Eigenvalues --- 0.15969 0.19766 0.22061 0.24998 0.25002 Eigenvalues --- 0.26375 0.29317 0.29999 0.31181 0.31226 Eigenvalues --- 0.31374 0.31393 0.31396 0.32015 0.33151 Eigenvalues --- 0.33221 0.33434 0.33525 0.33711 0.33862 Eigenvalues --- 0.33876 0.33901 0.37017 0.41570 0.43602 Eigenvalues --- 0.49356 0.94926 0.95006 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D34 D6 1 0.59680 0.54943 0.13688 0.12402 -0.12323 D60 D33 D64 D3 D46 1 -0.12075 0.12069 -0.12011 -0.11656 -0.11653 RFO step: Lambda0=3.986656644D-02 Lambda=-1.58187747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.03485208 RMS(Int)= 0.00166871 Iteration 2 RMS(Cart)= 0.00164662 RMS(Int)= 0.00096034 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00096034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71775 -0.00085 0.00000 -0.03069 -0.03029 2.68746 R2 2.55874 0.00408 0.00000 0.02062 0.02121 2.57996 R3 2.07471 0.00116 0.00000 0.00534 0.00534 2.08005 R4 4.04040 -0.04400 0.00000 0.17669 0.17627 4.21667 R5 2.07686 0.00088 0.00000 -0.00163 -0.00163 2.07522 R6 2.81358 0.00290 0.00000 -0.00212 -0.00192 2.81165 R7 2.73590 0.00163 0.00000 -0.01851 -0.01835 2.71756 R8 3.60762 -0.04372 0.00000 0.13583 0.13590 3.74352 R9 2.08534 0.00173 0.00000 0.00146 0.00146 2.08680 R10 2.83076 0.00335 0.00000 -0.00036 -0.00055 2.83021 R11 2.07517 0.00078 0.00000 0.00352 0.00352 2.07868 R12 2.06781 -0.00013 0.00000 -0.00704 -0.00704 2.06077 R13 2.77584 0.00209 0.00000 -0.03343 -0.03322 2.74262 R14 2.79914 0.00056 0.00000 -0.00773 -0.00742 2.79172 R15 2.08105 0.00050 0.00000 -0.00481 -0.00481 2.07623 R16 2.82444 0.00143 0.00000 -0.00248 -0.00235 2.82209 R17 2.11906 0.00072 0.00000 0.00294 0.00294 2.12199 R18 2.12235 0.00061 0.00000 0.00306 0.00306 2.12541 R19 2.87565 0.00109 0.00000 0.00478 0.00479 2.88044 R20 2.11936 0.00091 0.00000 0.00402 0.00402 2.12338 R21 2.12372 0.00089 0.00000 0.00460 0.00460 2.12832 R22 2.66131 0.00065 0.00000 0.00482 0.00424 2.66554 R23 2.30799 0.00059 0.00000 0.00157 0.00157 2.30957 R24 2.65215 -0.00021 0.00000 0.00139 0.00070 2.65286 R25 2.30752 -0.00005 0.00000 0.00036 0.00036 2.30788 A1 2.04947 -0.00117 0.00000 0.01173 0.01113 2.06060 A2 2.08286 0.00097 0.00000 -0.00207 -0.00207 2.08079 A3 2.14797 0.00012 0.00000 -0.01223 -0.01219 2.13578 A4 1.73257 -0.00095 0.00000 -0.04655 -0.04539 1.68719 A5 2.08018 -0.00115 0.00000 0.01783 0.01357 2.09375 A6 2.04307 0.00222 0.00000 0.04273 0.03871 2.08178 A7 1.74219 0.00181 0.00000 -0.05275 -0.05268 1.68951 A8 1.67647 -0.00097 0.00000 -0.05002 -0.04855 1.62792 A9 2.05011 -0.00100 0.00000 0.01296 0.00838 2.05850 A10 1.80020 -0.00117 0.00000 -0.03987 -0.03877 1.76144 A11 2.04760 -0.00109 0.00000 0.01747 0.01560 2.06320 A12 2.01508 0.00180 0.00000 0.03820 0.03527 2.05035 A13 1.75149 0.00256 0.00000 -0.03190 -0.03206 1.71943 A14 1.75638 -0.00058 0.00000 -0.03509 -0.03391 1.72248 A15 2.02175 -0.00126 0.00000 0.01336 0.01144 2.03319 A16 2.05059 -0.00177 0.00000 0.01124 0.01039 2.06098 A17 2.15063 0.00030 0.00000 -0.01344 -0.01333 2.13730 A18 2.07933 0.00138 0.00000 -0.00049 -0.00042 2.07891 A19 1.69989 -0.00146 0.00000 -0.08361 -0.08190 1.61799 A20 1.84141 0.00338 0.00000 0.00113 0.00076 1.84218 A21 1.82415 -0.00156 0.00000 -0.03950 -0.03925 1.78490 A22 2.12464 -0.00049 0.00000 0.04078 0.03799 2.16263 A23 2.07036 0.00061 0.00000 0.03804 0.03289 2.10325 A24 1.85581 -0.00030 0.00000 0.00954 0.00896 1.86477 A25 1.90806 0.00249 0.00000 -0.00381 -0.00428 1.90378 A26 1.73142 -0.00037 0.00000 -0.05405 -0.05290 1.67853 A27 1.83531 -0.00085 0.00000 -0.03430 -0.03424 1.80107 A28 2.08855 -0.00073 0.00000 0.03721 0.03573 2.12428 A29 1.84051 -0.00068 0.00000 0.00277 0.00264 1.84315 A30 2.03914 0.00042 0.00000 0.03527 0.03251 2.07165 A31 1.90606 0.00062 0.00000 0.00562 0.00599 1.91205 A32 1.89073 0.00079 0.00000 -0.00478 -0.00466 1.88607 A33 1.97108 -0.00160 0.00000 0.00692 0.00612 1.97720 A34 1.86995 -0.00054 0.00000 -0.00461 -0.00473 1.86522 A35 1.91397 -0.00046 0.00000 -0.00493 -0.00466 1.90931 A36 1.90921 0.00125 0.00000 0.00119 0.00136 1.91057 A37 1.97014 -0.00079 0.00000 0.01206 0.01164 1.98177 A38 1.91111 0.00041 0.00000 -0.00012 -0.00014 1.91097 A39 1.88622 0.00041 0.00000 -0.00360 -0.00335 1.88287 A40 1.91265 -0.00058 0.00000 -0.00195 -0.00169 1.91096 A41 1.91269 0.00101 0.00000 -0.00210 -0.00215 1.91054 A42 1.86812 -0.00043 0.00000 -0.00522 -0.00529 1.86283 A43 1.91558 0.00055 0.00000 -0.00486 -0.00423 1.91135 A44 2.34711 0.00031 0.00000 0.00693 0.00652 2.35362 A45 2.02050 -0.00086 0.00000 -0.00214 -0.00256 2.01793 A46 1.91662 0.00064 0.00000 -0.00200 -0.00158 1.91504 A47 2.34115 -0.00047 0.00000 0.00031 0.00008 2.34123 A48 2.02535 -0.00016 0.00000 0.00178 0.00156 2.02691 A49 1.89604 -0.00023 0.00000 -0.00532 -0.00569 1.89035 D1 -1.06421 0.00213 0.00000 -0.02053 -0.02035 -1.08455 D2 -2.92829 0.00095 0.00000 0.06590 0.06643 -2.86186 D3 0.71140 0.00108 0.00000 -0.09254 -0.09333 0.61807 D4 1.99828 0.00107 0.00000 -0.05614 -0.05602 1.94226 D5 0.13420 -0.00010 0.00000 0.03029 0.03075 0.16495 D6 -2.50930 0.00002 0.00000 -0.12815 -0.12900 -2.63830 D7 0.01730 0.00022 0.00000 0.00441 0.00422 0.02152 D8 3.08011 -0.00106 0.00000 -0.03583 -0.03559 3.04452 D9 -3.04200 0.00129 0.00000 0.04090 0.04055 -3.00145 D10 0.02081 0.00001 0.00000 0.00066 0.00074 0.02155 D11 -3.11985 0.00119 0.00000 0.01704 0.01609 -3.10376 D12 0.96591 0.00115 0.00000 0.00832 0.00811 0.97403 D13 -0.98738 0.00079 0.00000 0.01323 0.01344 -0.97394 D14 -0.99082 0.00023 0.00000 0.00581 0.00512 -0.98570 D15 3.09495 0.00019 0.00000 -0.00291 -0.00286 3.09209 D16 1.14165 -0.00017 0.00000 0.00201 0.00247 1.14413 D17 1.09094 -0.00067 0.00000 -0.00517 -0.00575 1.08519 D18 -1.10648 -0.00071 0.00000 -0.01389 -0.01373 -1.12021 D19 -3.05977 -0.00107 0.00000 -0.00897 -0.00840 -3.06817 D20 -0.66855 -0.00132 0.00000 0.09040 0.09132 -0.57723 D21 -2.80436 -0.00033 0.00000 0.08470 0.08552 -2.71884 D22 1.44968 -0.00027 0.00000 0.09298 0.09373 1.54342 D23 1.14057 -0.00243 0.00000 0.01940 0.01917 1.15974 D24 -0.99524 -0.00144 0.00000 0.01370 0.01338 -0.98187 D25 -3.02438 -0.00138 0.00000 0.02197 0.02159 -3.00280 D26 2.96242 -0.00114 0.00000 -0.06648 -0.06651 2.89591 D27 0.82661 -0.00014 0.00000 -0.07217 -0.07230 0.75431 D28 -1.20253 -0.00008 0.00000 -0.06390 -0.06409 -1.26662 D29 1.15122 -0.00220 0.00000 0.03037 0.03054 1.18175 D30 -1.91493 -0.00093 0.00000 0.06954 0.06961 -1.84532 D31 3.05656 -0.00032 0.00000 -0.02561 -0.02574 3.03081 D32 -0.00959 0.00095 0.00000 0.01356 0.01333 0.00374 D33 -0.74639 -0.00158 0.00000 0.07940 0.07999 -0.66640 D34 2.47065 -0.00031 0.00000 0.11857 0.11906 2.58971 D35 -1.00203 -0.00067 0.00000 -0.01143 -0.01117 -1.01320 D36 3.08161 -0.00076 0.00000 -0.02281 -0.02199 3.05962 D37 0.96670 -0.00076 0.00000 -0.02689 -0.02640 0.94030 D38 -3.12172 -0.00005 0.00000 -0.00390 -0.00413 -3.12585 D39 0.96192 -0.00014 0.00000 -0.01527 -0.01496 0.94696 D40 -1.15299 -0.00015 0.00000 -0.01935 -0.01936 -1.17235 D41 1.08422 0.00067 0.00000 0.00295 0.00259 1.08681 D42 -1.11532 0.00057 0.00000 -0.00843 -0.00824 -1.12356 D43 3.05295 0.00057 0.00000 -0.01251 -0.01264 3.04031 D44 2.85926 0.00036 0.00000 -0.07159 -0.07192 2.78734 D45 -1.39284 0.00049 0.00000 -0.07667 -0.07689 -1.46973 D46 0.72475 0.00159 0.00000 -0.07403 -0.07449 0.65026 D47 0.93556 0.00138 0.00000 -0.01908 -0.01905 0.91651 D48 2.96665 0.00151 0.00000 -0.02416 -0.02402 2.94262 D49 -1.19895 0.00261 0.00000 -0.02151 -0.02162 -1.22057 D50 -0.93372 -0.00083 0.00000 0.03323 0.03339 -0.90033 D51 1.09737 -0.00070 0.00000 0.02815 0.02841 1.12578 D52 -3.06823 0.00040 0.00000 0.03080 0.03082 -3.03741 D53 0.01449 0.00022 0.00000 0.00503 0.00503 0.01952 D54 1.99112 0.00120 0.00000 -0.04542 -0.04595 1.94516 D55 -1.95084 0.00042 0.00000 0.04480 0.04482 -1.90602 D56 -1.89116 -0.00020 0.00000 0.09055 0.09129 -1.79987 D57 0.08546 0.00079 0.00000 0.04010 0.04031 0.12577 D58 2.42669 0.00001 0.00000 0.13032 0.13108 2.55777 D59 1.94535 -0.00024 0.00000 -0.03481 -0.03494 1.91041 D60 -2.36121 0.00075 0.00000 -0.08526 -0.08592 -2.44713 D61 -0.01998 -0.00003 0.00000 0.00496 0.00485 -0.01513 D62 1.95979 0.00251 0.00000 -0.01483 -0.01505 1.94475 D63 -1.17798 0.00216 0.00000 0.00843 0.00842 -1.16956 D64 -2.45545 -0.00002 0.00000 -0.12590 -0.12699 -2.58244 D65 0.68996 -0.00037 0.00000 -0.10264 -0.10351 0.58644 D66 0.01686 -0.00049 0.00000 -0.00341 -0.00309 0.01377 D67 -3.12092 -0.00084 0.00000 0.01985 0.02038 -3.10054 D68 -1.99878 -0.00157 0.00000 0.01290 0.01300 -1.98578 D69 1.12955 -0.00108 0.00000 0.02170 0.02162 1.15117 D70 0.01714 0.00056 0.00000 -0.00513 -0.00523 0.01191 D71 -3.13772 0.00106 0.00000 0.00367 0.00339 -3.13432 D72 2.38501 -0.00079 0.00000 0.08368 0.08454 2.46955 D73 -0.76985 -0.00029 0.00000 0.09248 0.09317 -0.67668 D74 -0.03727 -0.00028 0.00000 -0.00987 -0.00962 -0.04688 D75 2.09768 -0.00072 0.00000 -0.00313 -0.00295 2.09473 D76 -2.14044 -0.00099 0.00000 -0.01181 -0.01157 -2.15201 D77 -2.16734 0.00035 0.00000 -0.01827 -0.01814 -2.18548 D78 -0.03239 -0.00009 0.00000 -0.01154 -0.01148 -0.04387 D79 2.01268 -0.00036 0.00000 -0.02021 -0.02009 1.99258 D80 2.06983 0.00054 0.00000 -0.01053 -0.01053 2.05929 D81 -2.07841 0.00010 0.00000 -0.00379 -0.00387 -2.08228 D82 -0.03334 -0.00017 0.00000 -0.01247 -0.01249 -0.04583 D83 -0.00621 0.00085 0.00000 0.00032 -0.00009 -0.00630 D84 3.13236 0.00113 0.00000 -0.01808 -0.01852 3.11384 D85 -0.00693 -0.00089 0.00000 0.00313 0.00342 -0.00351 D86 -3.13792 -0.00128 0.00000 -0.00389 -0.00347 -3.14139 Item Value Threshold Converged? Maximum Force 0.043996 0.000450 NO RMS Force 0.005035 0.000300 NO Maximum Displacement 0.200960 0.001800 NO RMS Displacement 0.034465 0.001200 NO Predicted change in Energy= 1.334935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963358 0.675161 1.488772 2 6 0 -1.386826 1.371254 0.323173 3 6 0 -1.240999 -1.333374 0.196763 4 6 0 -0.900841 -0.687636 1.435857 5 1 0 -0.597003 1.248764 2.353839 6 1 0 -0.499299 -1.292714 2.262069 7 6 0 0.284098 0.705752 -0.997475 8 1 0 -0.076856 1.297561 -1.839312 9 6 0 0.257827 -0.744779 -0.957090 10 1 0 -0.026868 -1.341899 -1.834316 11 1 0 -1.089455 -2.424363 0.117844 12 1 0 -1.203242 2.450078 0.231566 13 6 0 -2.375037 -0.757452 -0.594015 14 1 0 -2.298218 -1.095455 -1.662089 15 1 0 -3.334414 -1.179724 -0.186244 16 6 0 -2.429924 0.765115 -0.547617 17 1 0 -2.333749 1.175635 -1.589155 18 1 0 -3.435909 1.092823 -0.161533 19 6 0 1.475532 1.133667 -0.236006 20 6 0 1.466424 -1.146897 -0.177481 21 8 0 2.164943 -0.002126 0.237622 22 8 0 1.956276 2.212610 0.077791 23 8 0 1.943626 -2.219637 0.158708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422143 0.000000 3 C 2.404285 2.711505 0.000000 4 C 1.365255 2.390245 1.438068 0.000000 5 H 1.100717 2.182298 3.425660 2.164406 0.000000 6 H 2.164687 3.412294 2.194826 1.099992 2.545011 7 C 2.781817 2.231366 2.812501 3.044128 3.507493 8 H 3.499915 2.529386 3.524577 3.917485 4.225570 9 C 3.080545 2.970110 1.980984 2.659318 3.958181 10 H 3.998557 3.723634 2.366319 3.447596 4.957543 11 H 3.391517 3.812781 1.104287 2.188368 4.328284 12 H 2.188251 1.098161 3.783801 3.374465 2.512911 13 C 2.895379 2.519760 1.497684 2.509683 3.984489 14 H 3.852902 3.294929 2.151661 3.422900 4.951482 15 H 3.445023 3.249630 2.133703 2.965744 4.454547 16 C 2.511133 1.487863 2.524144 2.895298 3.465828 17 H 3.406183 2.142879 3.267833 3.830888 4.309157 18 H 3.001909 2.123960 3.291268 3.485435 3.796156 19 C 3.022130 2.926127 3.695013 3.429201 3.319028 20 C 3.464121 3.838329 2.739520 2.901331 4.050247 21 O 3.436620 3.809010 3.657094 3.362250 3.697492 22 O 3.588715 3.456070 4.776057 4.291723 3.553678 23 O 4.312711 4.900353 3.305865 3.474065 4.827339 6 7 8 9 10 6 H 0.000000 7 C 3.902846 0.000000 8 H 4.869220 1.090511 0.000000 9 C 3.352082 1.451330 2.249773 0.000000 10 H 4.123830 2.233803 2.639938 1.098695 0.000000 11 H 2.495318 3.595581 4.325336 2.406586 2.472195 12 H 4.315898 2.601038 2.624038 3.708738 4.475581 13 C 3.458629 3.061821 3.324978 2.657811 2.719158 14 H 4.321347 3.217828 3.269921 2.674577 2.291163 15 H 3.747650 4.160138 4.413758 3.699672 3.698959 16 C 3.981998 2.751693 2.736586 3.109896 3.445255 17 H 4.928477 2.724702 2.273985 3.286908 3.423417 18 H 4.493141 3.832373 3.760332 4.201593 4.510836 19 C 4.003456 1.477316 2.237713 2.351877 3.307602 20 C 3.136357 2.345760 3.334481 1.493384 2.238983 21 O 3.586390 2.358842 3.320919 2.369802 3.300296 22 O 4.805020 2.494593 2.940445 3.563966 4.497060 23 O 3.354280 3.556500 4.521627 2.502425 2.936905 11 12 13 14 15 11 H 0.000000 12 H 4.877096 0.000000 13 C 2.222174 3.513252 0.000000 14 H 2.528887 4.166019 1.122911 0.000000 15 H 2.584847 4.229885 1.124720 1.805248 0.000000 16 C 3.523133 2.225079 1.524263 2.172813 2.175108 17 H 4.173979 2.493447 2.174589 2.272539 2.918426 18 H 4.237275 2.642247 2.176238 2.886966 2.274947 19 C 4.400449 3.021158 4.304810 4.609109 5.337587 20 C 2.872569 4.498074 3.883554 4.047127 4.800958 21 O 4.058656 4.166295 4.676918 4.972331 5.639976 22 O 5.547937 3.172159 5.294607 5.663143 6.290393 23 O 3.040257 5.631548 4.621193 4.751034 5.390558 16 17 18 19 20 16 C 0.000000 17 H 1.123645 0.000000 18 H 1.126259 1.805470 0.000000 19 C 3.935165 4.042697 4.912176 0.000000 20 C 4.355952 4.672076 5.389756 2.281333 0.000000 21 O 4.724200 4.996245 5.720820 1.410545 1.403831 22 O 4.661022 4.717874 5.512427 1.222170 3.404615 23 O 5.341871 5.734007 6.325689 3.408748 1.221277 21 22 23 21 O 0.000000 22 O 2.230279 0.000000 23 O 2.229925 4.433004 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 -0.944271 0.655718 1.490753 2 6 0 -1.401131 1.341029 0.331392 3 6 0 -1.192780 -1.359413 0.203091 4 6 0 -0.850089 -0.705225 1.437045 5 1 0 -0.579123 1.238255 2.350343 6 1 0 -0.422258 -1.300215 2.257368 7 6 0 0.265759 0.714943 -1.013408 8 1 0 -0.121412 1.297626 -1.849944 9 6 0 0.274637 -0.735785 -0.972525 10 1 0 -0.008501 -1.339892 -1.845461 11 1 0 -1.016458 -2.446518 0.122063 12 1 0 -1.244650 2.423880 0.237031 13 6 0 -2.351611 -0.811002 -0.571126 14 1 0 -2.282327 -1.147538 -1.640178 15 1 0 -3.294617 -1.255827 -0.149385 16 6 0 -2.442067 0.709846 -0.524058 17 1 0 -2.370877 1.122094 -1.566921 18 1 0 -3.449843 1.013669 -0.123384 19 6 0 1.457626 1.171438 -0.269414 20 6 0 1.503695 -1.108671 -0.210576 21 8 0 2.180720 0.052589 0.194211 22 8 0 1.917053 2.261659 0.037256 23 8 0 2.011159 -2.169598 0.118712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543338 0.8466966 0.6466953 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5843048845 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001733 -0.004401 -0.003095 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.530355670555E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.003240272 0.010213009 -0.004202113 2 6 0.028711783 -0.015282374 -0.017039476 3 6 0.027187120 0.014677343 -0.013916427 4 6 -0.004301737 -0.011489413 -0.005521301 5 1 0.000288879 -0.000870943 0.000211547 6 1 0.000320607 0.000586813 0.000114908 7 6 -0.021833696 0.000198591 0.017375612 8 1 -0.000540044 0.000446341 0.000142460 9 6 -0.022478846 0.000568715 0.016846857 10 1 0.001254771 0.000124996 -0.000294312 11 1 -0.002410668 -0.000188718 0.001402363 12 1 -0.001884357 0.001468859 0.000947829 13 6 -0.000501217 -0.001024365 0.002279253 14 1 -0.000397581 -0.000433200 0.000409611 15 1 0.000010774 0.000504289 -0.000107089 16 6 -0.000544055 0.000952561 0.000936186 17 1 -0.000669945 0.000361195 0.000381619 18 1 0.000134707 -0.000465731 -0.000311294 19 6 -0.001303185 0.001544842 0.001113652 20 6 0.001744360 -0.000520786 -0.000278805 21 8 -0.000025979 -0.000687198 0.000461620 22 8 0.000447833 -0.000367935 -0.000856476 23 8 0.000030748 -0.000316890 -0.000096224 ------------------------------------------------------------------- Cartesian Forces: Max 0.028711783 RMS 0.008000907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029239244 RMS 0.003355646 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 --- -0.04573 0.00330 0.00648 0.00850 0.00971 Eigenvalues --- 0.01040 0.01286 0.01738 0.02045 0.02144 Eigenvalues --- 0.02208 0.03150 0.03474 0.03636 0.03814 Eigenvalues --- 0.03937 0.04651 0.05042 0.05145 0.05341 Eigenvalues --- 0.06411 0.06736 0.06976 0.07308 0.08042 Eigenvalues --- 0.08442 0.08542 0.08602 0.09471 0.10536 Eigenvalues --- 0.11125 0.12825 0.13078 0.15188 0.15898 Eigenvalues --- 0.15909 0.19966 0.21957 0.24993 0.25001 Eigenvalues --- 0.26333 0.29387 0.30044 0.31181 0.31226 Eigenvalues --- 0.31374 0.31391 0.31396 0.31994 0.33143 Eigenvalues --- 0.33214 0.33433 0.33526 0.33858 0.33875 Eigenvalues --- 0.33901 0.33929 0.36681 0.41520 0.43584 Eigenvalues --- 0.49361 0.94925 0.95005 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D34 1 0.62716 0.47720 0.14489 -0.14073 0.13079 D72 D64 D33 D6 D46 1 0.12987 -0.12627 0.12329 -0.12082 -0.12010 RFO step: Lambda0=1.538473602D-02 Lambda=-8.67434716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.03459721 RMS(Int)= 0.00337140 Iteration 2 RMS(Cart)= 0.00533159 RMS(Int)= 0.00063725 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00063723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68746 -0.00665 0.00000 -0.03326 -0.03343 2.65403 R2 2.57996 0.00415 0.00000 0.01513 0.01568 2.59564 R3 2.08005 -0.00019 0.00000 -0.00012 -0.00012 2.07993 R4 4.21667 -0.02924 0.00000 -0.05192 -0.05164 4.16503 R5 2.07522 0.00105 0.00000 0.00343 0.00343 2.07865 R6 2.81165 -0.00127 0.00000 -0.00832 -0.00858 2.80307 R7 2.71756 -0.00867 0.00000 -0.05385 -0.05316 2.66439 R8 3.74352 -0.02630 0.00000 0.24183 0.24119 3.98471 R9 2.08680 -0.00024 0.00000 -0.00832 -0.00832 2.07848 R10 2.83021 -0.00156 0.00000 -0.02326 -0.02298 2.80723 R11 2.07868 -0.00012 0.00000 -0.00095 -0.00095 2.07773 R12 2.06077 0.00031 0.00000 0.00191 0.00191 2.06268 R13 2.74262 -0.00416 0.00000 -0.04157 -0.04158 2.70103 R14 2.79172 0.00029 0.00000 0.00321 0.00321 2.79493 R15 2.07623 -0.00016 0.00000 -0.01031 -0.01031 2.06592 R16 2.82209 0.00129 0.00000 -0.00960 -0.00927 2.81281 R17 2.12199 -0.00029 0.00000 -0.00157 -0.00157 2.12042 R18 2.12541 -0.00024 0.00000 -0.00062 -0.00062 2.12479 R19 2.88044 -0.00198 0.00000 -0.00993 -0.00991 2.87053 R20 2.12338 -0.00028 0.00000 -0.00128 -0.00128 2.12210 R21 2.12832 -0.00036 0.00000 -0.00165 -0.00165 2.12668 R22 2.66554 0.00044 0.00000 0.00135 0.00079 2.66633 R23 2.30957 -0.00037 0.00000 -0.00033 -0.00033 2.30924 R24 2.65286 -0.00066 0.00000 0.00274 0.00238 2.65523 R25 2.30788 0.00026 0.00000 0.00058 0.00058 2.30846 A1 2.06060 -0.00088 0.00000 0.00643 0.00603 2.06663 A2 2.08079 0.00138 0.00000 0.00293 0.00290 2.08370 A3 2.13578 -0.00057 0.00000 -0.01270 -0.01269 2.12309 A4 1.68719 -0.00069 0.00000 -0.00478 -0.00450 1.68269 A5 2.09375 -0.00031 0.00000 0.00278 0.00309 2.09684 A6 2.08178 0.00082 0.00000 0.01324 0.01226 2.09404 A7 1.68951 0.00153 0.00000 -0.02510 -0.02562 1.66390 A8 1.62792 0.00050 0.00000 0.00070 0.00124 1.62915 A9 2.05850 -0.00095 0.00000 -0.00626 -0.00620 2.05230 A10 1.76144 -0.00064 0.00000 -0.05074 -0.05017 1.71127 A11 2.06320 -0.00082 0.00000 0.01755 0.01534 2.07853 A12 2.05035 0.00109 0.00000 0.03228 0.02993 2.08027 A13 1.71943 0.00206 0.00000 -0.01543 -0.01511 1.70432 A14 1.72248 0.00019 0.00000 -0.04281 -0.04209 1.68038 A15 2.03319 -0.00116 0.00000 0.00939 0.00721 2.04040 A16 2.06098 -0.00096 0.00000 0.00328 0.00357 2.06455 A17 2.13730 -0.00022 0.00000 -0.01186 -0.01240 2.12491 A18 2.07891 0.00108 0.00000 0.00408 0.00347 2.08238 A19 1.61799 -0.00088 0.00000 -0.05873 -0.05846 1.55953 A20 1.84218 0.00219 0.00000 0.02638 0.02616 1.86833 A21 1.78490 -0.00123 0.00000 -0.03352 -0.03333 1.75157 A22 2.16263 -0.00030 0.00000 0.01921 0.01884 2.18146 A23 2.10325 0.00000 0.00000 0.01825 0.01576 2.11901 A24 1.86477 0.00027 0.00000 0.00263 0.00290 1.86767 A25 1.90378 0.00131 0.00000 -0.02793 -0.02837 1.87541 A26 1.67853 0.00004 0.00000 -0.05411 -0.05245 1.62608 A27 1.80107 -0.00078 0.00000 -0.02620 -0.02609 1.77498 A28 2.12428 -0.00065 0.00000 0.04090 0.03834 2.16262 A29 1.84315 0.00062 0.00000 0.01254 0.01176 1.85491 A30 2.07165 -0.00043 0.00000 0.02544 0.02219 2.09384 A31 1.91205 0.00018 0.00000 0.00526 0.00499 1.91704 A32 1.88607 0.00031 0.00000 -0.00809 -0.00801 1.87806 A33 1.97720 -0.00056 0.00000 0.00593 0.00623 1.98343 A34 1.86522 -0.00021 0.00000 -0.00240 -0.00235 1.86287 A35 1.90931 -0.00038 0.00000 -0.00123 -0.00122 1.90809 A36 1.91057 0.00068 0.00000 -0.00001 -0.00022 1.91035 A37 1.98177 -0.00111 0.00000 0.00207 0.00178 1.98355 A38 1.91097 0.00031 0.00000 -0.00087 -0.00064 1.91033 A39 1.88287 0.00064 0.00000 0.00236 0.00229 1.88517 A40 1.91096 0.00001 0.00000 0.00380 0.00394 1.91490 A41 1.91054 0.00059 0.00000 -0.00436 -0.00435 1.90619 A42 1.86283 -0.00039 0.00000 -0.00340 -0.00344 1.85939 A43 1.91135 0.00011 0.00000 -0.00497 -0.00489 1.90647 A44 2.35362 0.00005 0.00000 0.00301 0.00287 2.35650 A45 2.01793 -0.00015 0.00000 0.00242 0.00228 2.02022 A46 1.91504 -0.00027 0.00000 -0.00612 -0.00550 1.90954 A47 2.34123 -0.00007 0.00000 0.00299 0.00268 2.34391 A48 2.02691 0.00034 0.00000 0.00314 0.00283 2.02973 A49 1.89035 -0.00073 0.00000 -0.00384 -0.00415 1.88619 D1 -1.08455 0.00104 0.00000 -0.04344 -0.04397 -1.12852 D2 -2.86186 -0.00027 0.00000 -0.01158 -0.01175 -2.87361 D3 0.61807 0.00138 0.00000 -0.04286 -0.04283 0.57524 D4 1.94226 0.00041 0.00000 -0.07604 -0.07642 1.86584 D5 0.16495 -0.00090 0.00000 -0.04418 -0.04420 0.12075 D6 -2.63830 0.00075 0.00000 -0.07546 -0.07529 -2.71359 D7 0.02152 0.00023 0.00000 -0.00907 -0.00882 0.01270 D8 3.04452 -0.00068 0.00000 -0.05315 -0.05271 2.99180 D9 -3.00145 0.00075 0.00000 0.02347 0.02327 -2.97817 D10 0.02155 -0.00015 0.00000 -0.02060 -0.02062 0.00093 D11 -3.10376 0.00036 0.00000 0.00973 0.00836 -3.09540 D12 0.97403 0.00044 0.00000 0.00454 0.00402 0.97805 D13 -0.97394 -0.00013 0.00000 0.00551 0.00531 -0.96862 D14 -0.98570 0.00022 0.00000 0.00631 0.00556 -0.98014 D15 3.09209 0.00030 0.00000 0.00113 0.00122 3.09331 D16 1.14413 -0.00027 0.00000 0.00209 0.00251 1.14664 D17 1.08519 -0.00046 0.00000 -0.00320 -0.00368 1.08151 D18 -1.12021 -0.00038 0.00000 -0.00838 -0.00802 -1.12823 D19 -3.06817 -0.00096 0.00000 -0.00742 -0.00673 -3.07490 D20 -0.57723 -0.00133 0.00000 0.03546 0.03537 -0.54186 D21 -2.71884 -0.00079 0.00000 0.02974 0.02948 -2.68936 D22 1.54342 -0.00085 0.00000 0.03294 0.03264 1.57606 D23 1.15974 -0.00171 0.00000 0.03235 0.03275 1.19249 D24 -0.98187 -0.00117 0.00000 0.02663 0.02686 -0.95501 D25 -3.00280 -0.00123 0.00000 0.02983 0.03002 -2.97278 D26 2.89591 0.00018 0.00000 0.00316 0.00339 2.89931 D27 0.75431 0.00071 0.00000 -0.00256 -0.00250 0.75181 D28 -1.26662 0.00066 0.00000 0.00064 0.00066 -1.26596 D29 1.18175 -0.00155 0.00000 -0.00947 -0.00977 1.17199 D30 -1.84532 -0.00060 0.00000 0.03421 0.03414 -1.81118 D31 3.03081 0.00022 0.00000 -0.05270 -0.05334 2.97747 D32 0.00374 0.00118 0.00000 -0.00903 -0.00943 -0.00569 D33 -0.66640 -0.00178 0.00000 0.06001 0.06059 -0.60581 D34 2.58971 -0.00082 0.00000 0.10369 0.10450 2.69421 D35 -1.01320 -0.00086 0.00000 -0.00817 -0.00867 -1.02187 D36 3.05962 -0.00066 0.00000 -0.01569 -0.01646 3.04316 D37 0.94030 -0.00001 0.00000 -0.01720 -0.01756 0.92274 D38 -3.12585 -0.00046 0.00000 -0.00713 -0.00717 -3.13302 D39 0.94696 -0.00026 0.00000 -0.01465 -0.01496 0.93200 D40 -1.17235 0.00039 0.00000 -0.01616 -0.01606 -1.18841 D41 1.08681 0.00017 0.00000 -0.00210 -0.00141 1.08539 D42 -1.12356 0.00037 0.00000 -0.00962 -0.00921 -1.13277 D43 3.04031 0.00102 0.00000 -0.01113 -0.01030 3.03000 D44 2.78734 0.00110 0.00000 -0.05614 -0.05671 2.73064 D45 -1.46973 0.00112 0.00000 -0.06066 -0.06129 -1.53102 D46 0.65026 0.00184 0.00000 -0.06253 -0.06322 0.58705 D47 0.91651 0.00139 0.00000 0.01830 0.01863 0.93514 D48 2.94262 0.00141 0.00000 0.01378 0.01405 2.95667 D49 -1.22057 0.00213 0.00000 0.01190 0.01212 -1.20845 D50 -0.90033 -0.00077 0.00000 0.05707 0.05716 -0.84317 D51 1.12578 -0.00075 0.00000 0.05255 0.05258 1.17836 D52 -3.03741 -0.00003 0.00000 0.05067 0.05065 -2.98676 D53 0.01952 0.00007 0.00000 0.00402 0.00385 0.02337 D54 1.94516 0.00076 0.00000 -0.06487 -0.06603 1.87913 D55 -1.90602 0.00010 0.00000 0.03987 0.03999 -1.86603 D56 -1.79987 -0.00033 0.00000 0.05077 0.05084 -1.74903 D57 0.12577 0.00036 0.00000 -0.01812 -0.01904 0.10673 D58 2.55777 -0.00029 0.00000 0.08662 0.08699 2.64476 D59 1.91041 -0.00030 0.00000 -0.02153 -0.02154 1.88887 D60 -2.44713 0.00040 0.00000 -0.09042 -0.09142 -2.53855 D61 -0.01513 -0.00026 0.00000 0.01432 0.01460 -0.00053 D62 1.94475 0.00190 0.00000 0.00407 0.00387 1.94862 D63 -1.16956 0.00106 0.00000 -0.01882 -0.01879 -1.18835 D64 -2.58244 0.00005 0.00000 -0.08224 -0.08299 -2.66543 D65 0.58644 -0.00080 0.00000 -0.10513 -0.10565 0.48079 D66 0.01377 -0.00010 0.00000 -0.01229 -0.01234 0.00143 D67 -3.10054 -0.00095 0.00000 -0.03518 -0.03500 -3.13554 D68 -1.98578 -0.00082 0.00000 0.02481 0.02514 -1.96064 D69 1.15117 -0.00077 0.00000 0.02572 0.02608 1.17725 D70 0.01191 0.00055 0.00000 -0.01212 -0.01245 -0.00054 D71 -3.13432 0.00059 0.00000 -0.01121 -0.01151 3.13735 D72 2.46955 -0.00021 0.00000 0.09655 0.09660 2.56615 D73 -0.67668 -0.00016 0.00000 0.09746 0.09754 -0.57914 D74 -0.04688 0.00004 0.00000 0.02056 0.02019 -0.02669 D75 2.09473 -0.00033 0.00000 0.02371 0.02357 2.11830 D76 -2.15201 -0.00046 0.00000 0.01928 0.01919 -2.13282 D77 -2.18548 0.00046 0.00000 0.01057 0.01029 -2.17519 D78 -0.04387 0.00010 0.00000 0.01373 0.01367 -0.03019 D79 1.99258 -0.00003 0.00000 0.00930 0.00929 2.00187 D80 2.05929 0.00054 0.00000 0.01418 0.01395 2.07325 D81 -2.08228 0.00018 0.00000 0.01733 0.01733 -2.06495 D82 -0.04583 0.00005 0.00000 0.01291 0.01294 -0.03288 D83 -0.00630 0.00046 0.00000 0.00470 0.00453 -0.00177 D84 3.11384 0.00113 0.00000 0.02274 0.02235 3.13619 D85 -0.00351 -0.00062 0.00000 0.00476 0.00495 0.00144 D86 -3.14139 -0.00065 0.00000 0.00403 0.00419 -3.13720 Item Value Threshold Converged? Maximum Force 0.029239 0.000450 NO RMS Force 0.003356 0.000300 NO Maximum Displacement 0.185809 0.001800 NO RMS Displacement 0.035407 0.001200 NO Predicted change in Energy= 3.453509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935594 0.664448 1.459225 2 6 0 -1.367965 1.351931 0.313401 3 6 0 -1.305961 -1.356344 0.238793 4 6 0 -0.910625 -0.708500 1.427037 5 1 0 -0.498677 1.230479 2.295975 6 1 0 -0.454436 -1.297945 2.235321 7 6 0 0.280651 0.704908 -0.998545 8 1 0 -0.131018 1.321783 -1.799427 9 6 0 0.289256 -0.724344 -0.986820 10 1 0 -0.032562 -1.343108 -1.828685 11 1 0 -1.144925 -2.440018 0.141509 12 1 0 -1.167388 2.428165 0.206467 13 6 0 -2.389433 -0.761102 -0.584952 14 1 0 -2.297509 -1.112618 -1.646578 15 1 0 -3.367925 -1.156141 -0.196681 16 6 0 -2.410594 0.757537 -0.558301 17 1 0 -2.297496 1.156364 -1.601949 18 1 0 -3.414259 1.107575 -0.188667 19 6 0 1.444649 1.151124 -0.202627 20 6 0 1.470744 -1.127834 -0.176362 21 8 0 2.140628 0.021209 0.276659 22 8 0 1.908533 2.235464 0.117214 23 8 0 1.948637 -2.200668 0.159667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404454 0.000000 3 C 2.389609 2.710012 0.000000 4 C 1.373553 2.386362 1.409935 0.000000 5 H 1.100653 2.168182 3.402258 2.164347 0.000000 6 H 2.164446 3.398552 2.171320 1.099489 2.529538 7 C 2.742540 2.204037 2.880469 3.049641 3.425995 8 H 3.420270 2.448466 3.564715 3.891003 4.112886 9 C 3.067921 2.957681 2.108618 2.695677 3.901143 10 H 3.956779 3.692569 2.428206 3.431245 4.883998 11 H 3.379040 3.802391 1.099885 2.169247 4.304871 12 H 2.175736 1.099975 3.787183 3.375557 2.499533 13 C 2.885222 2.513035 1.485524 2.497547 3.980087 14 H 3.828680 3.283225 2.144106 3.396154 4.926421 15 H 3.460174 3.248146 2.116935 2.979122 4.487970 16 C 2.500940 1.483321 2.514769 2.888033 3.467851 17 H 3.386377 2.137952 3.268818 3.817838 4.293607 18 H 3.009267 2.121108 3.270862 3.489529 3.832645 19 C 2.943495 2.866602 3.748080 3.414868 3.166359 20 C 3.417292 3.800970 2.816853 2.901318 3.943693 21 O 3.357880 3.752652 3.711881 3.341555 3.536369 22 O 3.515415 3.399200 4.821705 4.281380 3.398773 23 O 4.268084 4.862556 3.363265 3.465281 4.725033 6 7 8 9 10 6 H 0.000000 7 C 3.874231 0.000000 8 H 4.821490 1.091522 0.000000 9 C 3.356232 1.429325 2.241338 0.000000 10 H 4.086094 2.231951 2.666870 1.093239 0.000000 11 H 2.482973 3.636282 4.352745 2.504703 2.514403 12 H 4.302144 2.553133 2.514310 3.672065 4.433078 13 C 3.462132 3.074019 3.303604 2.708916 2.727718 14 H 4.301210 3.220288 3.262416 2.697664 2.283917 15 H 3.797784 4.173560 4.380237 3.766397 3.717935 16 C 3.981945 2.727524 2.656169 3.109468 3.417839 17 H 4.913771 2.686030 2.181740 3.256798 3.380636 18 H 4.519159 3.803998 3.663345 4.208206 4.486800 19 C 3.943102 1.479015 2.249805 2.338220 3.323764 20 C 3.090546 2.334791 3.346731 1.488476 2.244202 21 O 3.508686 2.356502 3.340958 2.362162 3.319125 22 O 4.749208 2.497503 2.944163 3.549847 4.512266 23 O 3.301214 3.544856 4.535491 2.499503 2.934979 11 12 13 14 15 11 H 0.000000 12 H 4.868668 0.000000 13 C 2.212534 3.505875 0.000000 14 H 2.507528 4.153082 1.122079 0.000000 15 H 2.589294 4.225180 1.124392 1.802744 0.000000 16 C 3.509418 2.218429 1.519020 2.166706 2.170119 17 H 4.159571 2.482941 2.172420 2.269420 2.910030 18 H 4.224253 2.636004 2.167778 2.881300 2.264204 19 C 4.440791 2.936142 4.301508 4.605787 5.337076 20 C 2.943568 4.444258 3.899027 4.044935 4.838795 21 O 4.107403 4.091617 4.677161 4.968044 5.652819 22 O 5.584293 3.083244 5.286299 5.657862 6.280329 23 O 3.102861 5.580135 4.630946 4.740900 5.429904 16 17 18 19 20 16 C 0.000000 17 H 1.122967 0.000000 18 H 1.125388 1.801917 0.000000 19 C 3.891569 3.995220 4.859123 0.000000 20 C 4.331892 4.631360 5.372193 2.279259 0.000000 21 O 4.685398 4.951231 5.679215 1.410960 1.405088 22 O 4.614699 4.670189 5.449570 1.221998 3.404353 23 O 5.316893 5.692329 6.310821 3.408779 1.221585 21 22 23 21 O 0.000000 22 O 2.232087 0.000000 23 O 2.233223 4.436517 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 -0.882485 0.657782 1.465441 2 6 0 -1.346151 1.345314 0.331949 3 6 0 -1.274977 -1.362559 0.251192 4 6 0 -0.852725 -0.714999 1.430295 5 1 0 -0.427112 1.224266 2.291982 6 1 0 -0.374081 -1.303854 2.225925 7 6 0 0.271799 0.707199 -1.021869 8 1 0 -0.162266 1.323657 -1.811164 9 6 0 0.286527 -0.722022 -1.012803 10 1 0 -0.053696 -1.340756 -1.847421 11 1 0 -1.112001 -2.445403 0.148066 12 1 0 -1.152703 2.422536 0.221877 13 6 0 -2.381113 -0.770468 -0.544216 14 1 0 -2.314308 -1.119898 -1.608404 15 1 0 -3.347978 -1.170160 -0.132300 16 6 0 -2.407799 0.748026 -0.514452 17 1 0 -2.322441 1.148990 -1.559917 18 1 0 -3.403335 1.093330 -0.119267 19 6 0 1.453488 1.156933 -0.254513 20 6 0 1.489533 -1.121938 -0.232799 21 8 0 2.165830 0.029129 0.205310 22 8 0 1.920789 2.242661 0.055492 23 8 0 1.980047 -2.193330 0.089357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564729 0.8543961 0.6503275 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 468.3990123210 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002542 -0.003026 0.007371 Ang= -0.96 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) = -0.502062063529E-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 -0.002295061 0.019174494 -0.001931861 2 6 0.016409807 -0.005841193 -0.004796609 3 6 0.013170558 0.004136350 -0.001181443 4 6 -0.001598251 -0.018132055 -0.003809021 5 1 0.000549331 -0.000692931 0.000924300 6 1 0.000463624 0.000331346 0.001607399 7 6 -0.009867059 -0.007848922 0.004815072 8 1 0.000818319 0.000608948 0.000059152 9 6 -0.006711901 0.009776556 0.004185342 10 1 -0.001777819 -0.001373942 0.000800216 11 1 -0.000650990 -0.001975326 -0.000315962 12 1 -0.002600078 0.001485118 0.001530949 13 6 -0.002370845 -0.001859872 -0.002455307 14 1 -0.000497448 -0.001074762 -0.000671808 15 1 -0.001178148 0.000048764 0.000106789 16 6 -0.003170313 0.002875353 -0.001419613 17 1 -0.001220161 0.000389091 -0.000616818 18 1 -0.000455354 0.000262032 0.000278627 19 6 0.002158762 0.002603995 0.002229524 20 6 0.000716077 -0.003199194 0.001154863 21 8 0.000384350 0.000593852 0.000669098 22 8 -0.000460027 -0.001045529 -0.000783018 23 8 0.000182626 0.000757826 -0.000379872 ------------------------------------------------------------------- Cartesian Forces: Max 0.019174494 RMS 0.004936357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013837562 RMS 0.001914756 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 --- -0.05992 0.00487 0.00640 0.00867 0.00976 Eigenvalues --- 0.01095 0.01299 0.01822 0.02043 0.02122 Eigenvalues --- 0.02215 0.03008 0.03378 0.03461 0.03732 Eigenvalues --- 0.04041 0.04780 0.04979 0.05094 0.05300 Eigenvalues --- 0.06697 0.06849 0.07176 0.07498 0.08143 Eigenvalues --- 0.08602 0.08628 0.08657 0.09651 0.10804 Eigenvalues --- 0.11318 0.12933 0.13077 0.14997 0.15799 Eigenvalues --- 0.15839 0.20090 0.21870 0.25000 0.25003 Eigenvalues --- 0.26294 0.29416 0.30034 0.31182 0.31227 Eigenvalues --- 0.31374 0.31392 0.31396 0.32000 0.33130 Eigenvalues --- 0.33212 0.33432 0.33527 0.33861 0.33876 Eigenvalues --- 0.33901 0.34047 0.36707 0.41485 0.43572 Eigenvalues --- 0.49185 0.94924 0.95005 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D72 1 0.61844 0.46690 -0.15753 0.14721 0.14662 R13 D34 D73 D64 D65 1 -0.13605 0.13503 0.13458 -0.13245 -0.12480 RFO step: Lambda0=1.116900832D-03 Lambda=-3.37224841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02416883 RMS(Int)= 0.00056127 Iteration 2 RMS(Cart)= 0.00049021 RMS(Int)= 0.00032470 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00032470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65403 -0.00384 0.00000 -0.01045 -0.01050 2.64353 R2 2.59564 0.01384 0.00000 0.04351 0.04368 2.63932 R3 2.07993 0.00056 0.00000 0.00234 0.00234 2.08227 R4 4.16503 -0.00902 0.00000 -0.11063 -0.11070 4.05432 R5 2.07865 0.00083 0.00000 0.00501 0.00501 2.08366 R6 2.80307 0.00447 0.00000 0.02256 0.02255 2.82563 R7 2.66439 -0.00378 0.00000 -0.01956 -0.01933 2.64506 R8 3.98471 -0.00901 0.00000 0.11329 0.11319 4.09790 R9 2.07848 0.00188 0.00000 0.00508 0.00508 2.08356 R10 2.80723 0.00487 0.00000 0.01649 0.01657 2.82381 R11 2.07773 0.00120 0.00000 0.00475 0.00475 2.08249 R12 2.06268 -0.00001 0.00000 0.00298 0.00298 2.06566 R13 2.70103 -0.00526 0.00000 -0.03467 -0.03476 2.66628 R14 2.79493 0.00265 0.00000 0.01739 0.01732 2.81226 R15 2.06592 0.00068 0.00000 -0.00131 -0.00131 2.06461 R16 2.81281 0.00234 0.00000 0.00282 0.00299 2.81580 R17 2.12042 0.00093 0.00000 0.00416 0.00416 2.12458 R18 2.12479 0.00105 0.00000 0.00512 0.00512 2.12991 R19 2.87053 0.00355 0.00000 0.01677 0.01687 2.88741 R20 2.12210 0.00059 0.00000 0.00244 0.00244 2.12454 R21 2.12668 0.00058 0.00000 0.00218 0.00218 2.12885 R22 2.66633 -0.00012 0.00000 -0.00120 -0.00141 2.66492 R23 2.30924 -0.00131 0.00000 -0.00243 -0.00243 2.30681 R24 2.65523 0.00075 0.00000 0.00563 0.00556 2.66079 R25 2.30846 -0.00070 0.00000 -0.00118 -0.00118 2.30728 A1 2.06663 -0.00112 0.00000 -0.00196 -0.00187 2.06475 A2 2.08370 0.00173 0.00000 0.01022 0.01002 2.09371 A3 2.12309 -0.00068 0.00000 -0.01152 -0.01167 2.11143 A4 1.68269 -0.00071 0.00000 0.00655 0.00661 1.68930 A5 2.09684 -0.00075 0.00000 -0.00430 -0.00460 2.09224 A6 2.09404 0.00123 0.00000 0.00133 0.00075 2.09479 A7 1.66390 0.00208 0.00000 0.01996 0.02007 1.68397 A8 1.62915 -0.00001 0.00000 0.02281 0.02288 1.65204 A9 2.05230 -0.00088 0.00000 -0.01184 -0.01237 2.03993 A10 1.71127 -0.00097 0.00000 -0.03460 -0.03428 1.67698 A11 2.07853 -0.00042 0.00000 0.01481 0.01399 2.09253 A12 2.08027 0.00117 0.00000 0.01609 0.01509 2.09536 A13 1.70432 0.00169 0.00000 -0.00680 -0.00678 1.69755 A14 1.68038 -0.00040 0.00000 -0.02518 -0.02497 1.65542 A15 2.04040 -0.00087 0.00000 -0.00209 -0.00284 2.03756 A16 2.06455 -0.00117 0.00000 -0.00117 -0.00079 2.06376 A17 2.12491 -0.00075 0.00000 -0.01425 -0.01454 2.11036 A18 2.08238 0.00185 0.00000 0.01239 0.01209 2.09447 A19 1.55953 -0.00049 0.00000 -0.01964 -0.01976 1.53977 A20 1.86833 0.00168 0.00000 0.02117 0.02083 1.88917 A21 1.75157 -0.00112 0.00000 -0.01520 -0.01506 1.73651 A22 2.18146 -0.00027 0.00000 0.01065 0.01071 2.19218 A23 2.11901 -0.00041 0.00000 -0.00385 -0.00422 2.11479 A24 1.86767 0.00061 0.00000 0.00035 0.00059 1.86826 A25 1.87541 0.00231 0.00000 -0.00540 -0.00537 1.87004 A26 1.62608 -0.00145 0.00000 -0.05796 -0.05717 1.56891 A27 1.77498 -0.00127 0.00000 -0.02145 -0.02141 1.75357 A28 2.16262 -0.00023 0.00000 0.02967 0.02812 2.19074 A29 1.85491 0.00055 0.00000 0.00995 0.00953 1.86444 A30 2.09384 -0.00005 0.00000 0.01399 0.01159 2.10543 A31 1.91704 0.00031 0.00000 0.00680 0.00655 1.92359 A32 1.87806 0.00016 0.00000 -0.00386 -0.00380 1.87426 A33 1.98343 -0.00048 0.00000 -0.00016 0.00003 1.98346 A34 1.86287 -0.00034 0.00000 -0.00696 -0.00690 1.85597 A35 1.90809 -0.00023 0.00000 0.00777 0.00780 1.91589 A36 1.91035 0.00060 0.00000 -0.00433 -0.00453 1.90582 A37 1.98355 -0.00046 0.00000 -0.00358 -0.00346 1.98009 A38 1.91033 0.00053 0.00000 0.01007 0.01017 1.92050 A39 1.88517 0.00008 0.00000 -0.00179 -0.00196 1.88320 A40 1.91490 -0.00052 0.00000 0.00253 0.00241 1.91732 A41 1.90619 0.00077 0.00000 0.00016 0.00018 1.90638 A42 1.85939 -0.00039 0.00000 -0.00785 -0.00782 1.85156 A43 1.90647 -0.00015 0.00000 -0.00288 -0.00299 1.90348 A44 2.35650 -0.00021 0.00000 -0.00132 -0.00133 2.35516 A45 2.02022 0.00036 0.00000 0.00426 0.00425 2.02446 A46 1.90954 -0.00022 0.00000 -0.00437 -0.00411 1.90543 A47 2.34391 0.00046 0.00000 0.00519 0.00500 2.34891 A48 2.02973 -0.00024 0.00000 -0.00077 -0.00096 2.02878 A49 1.88619 -0.00079 0.00000 -0.00302 -0.00312 1.88308 D1 -1.12852 0.00127 0.00000 -0.02103 -0.02107 -1.14959 D2 -2.87361 -0.00059 0.00000 -0.04757 -0.04768 -2.92129 D3 0.57524 0.00108 0.00000 0.00983 0.00989 0.58513 D4 1.86584 0.00070 0.00000 -0.04645 -0.04657 1.81927 D5 0.12075 -0.00116 0.00000 -0.07300 -0.07317 0.04757 D6 -2.71359 0.00050 0.00000 -0.01559 -0.01561 -2.72919 D7 0.01270 -0.00005 0.00000 -0.01390 -0.01390 -0.00121 D8 2.99180 -0.00041 0.00000 -0.03428 -0.03412 2.95768 D9 -2.97817 0.00033 0.00000 0.01018 0.00993 -2.96824 D10 0.00093 -0.00003 0.00000 -0.01020 -0.01028 -0.00935 D11 -3.09540 0.00090 0.00000 0.01729 0.01703 -3.07837 D12 0.97805 0.00101 0.00000 0.00874 0.00868 0.98673 D13 -0.96862 0.00026 0.00000 0.00775 0.00768 -0.96094 D14 -0.98014 0.00040 0.00000 0.01781 0.01755 -0.96258 D15 3.09331 0.00051 0.00000 0.00926 0.00920 3.10251 D16 1.14664 -0.00024 0.00000 0.00827 0.00820 1.15484 D17 1.08151 -0.00025 0.00000 0.01128 0.01123 1.09273 D18 -1.12823 -0.00014 0.00000 0.00273 0.00288 -1.12535 D19 -3.07490 -0.00089 0.00000 0.00174 0.00188 -3.07302 D20 -0.54186 -0.00134 0.00000 -0.01935 -0.01940 -0.56126 D21 -2.68936 -0.00074 0.00000 -0.02768 -0.02777 -2.71713 D22 1.57606 -0.00060 0.00000 -0.02273 -0.02279 1.55327 D23 1.19249 -0.00198 0.00000 0.00204 0.00215 1.19464 D24 -0.95501 -0.00138 0.00000 -0.00629 -0.00622 -0.96123 D25 -2.97278 -0.00124 0.00000 -0.00134 -0.00124 -2.97402 D26 2.89931 0.00027 0.00000 0.03539 0.03523 2.93454 D27 0.75181 0.00087 0.00000 0.02705 0.02686 0.77867 D28 -1.26596 0.00101 0.00000 0.03201 0.03185 -1.23412 D29 1.17199 -0.00154 0.00000 -0.02059 -0.02071 1.15128 D30 -1.81118 -0.00095 0.00000 0.00180 0.00185 -1.80933 D31 2.97747 -0.00026 0.00000 -0.04544 -0.04596 2.93151 D32 -0.00569 0.00033 0.00000 -0.02306 -0.02340 -0.02910 D33 -0.60581 -0.00080 0.00000 0.02557 0.02572 -0.58009 D34 2.69421 -0.00021 0.00000 0.04795 0.04827 2.74249 D35 -1.02187 -0.00088 0.00000 -0.00025 -0.00050 -1.02237 D36 3.04316 -0.00071 0.00000 -0.00573 -0.00595 3.03720 D37 0.92274 -0.00001 0.00000 -0.00011 -0.00063 0.92212 D38 -3.13302 -0.00062 0.00000 -0.00560 -0.00564 -3.13866 D39 0.93200 -0.00045 0.00000 -0.01108 -0.01109 0.92091 D40 -1.18841 0.00025 0.00000 -0.00546 -0.00577 -1.19418 D41 1.08539 0.00003 0.00000 0.00323 0.00349 1.08888 D42 -1.13277 0.00020 0.00000 -0.00225 -0.00197 -1.13473 D43 3.03000 0.00090 0.00000 0.00336 0.00336 3.03336 D44 2.73064 0.00054 0.00000 -0.01913 -0.01922 2.71141 D45 -1.53102 0.00039 0.00000 -0.02595 -0.02609 -1.55711 D46 0.58705 0.00095 0.00000 -0.03426 -0.03446 0.55259 D47 0.93514 0.00163 0.00000 0.03256 0.03264 0.96778 D48 2.95667 0.00148 0.00000 0.02574 0.02578 2.98245 D49 -1.20845 0.00204 0.00000 0.01744 0.01741 -1.19104 D50 -0.84317 0.00011 0.00000 0.05444 0.05428 -0.78889 D51 1.17836 -0.00003 0.00000 0.04762 0.04742 1.22578 D52 -2.98676 0.00052 0.00000 0.03931 0.03905 -2.94771 D53 0.02337 0.00004 0.00000 -0.00285 -0.00304 0.02033 D54 1.87913 -0.00016 0.00000 -0.06773 -0.06845 1.81068 D55 -1.86603 0.00028 0.00000 0.01927 0.01924 -1.84678 D56 -1.74903 -0.00051 0.00000 0.00144 0.00148 -1.74755 D57 0.10673 -0.00071 0.00000 -0.06344 -0.06394 0.04280 D58 2.64476 -0.00026 0.00000 0.02356 0.02376 2.66852 D59 1.88887 -0.00028 0.00000 -0.01106 -0.01114 1.87773 D60 -2.53855 -0.00048 0.00000 -0.07594 -0.07655 -2.61510 D61 -0.00053 -0.00003 0.00000 0.01106 0.01115 0.01062 D62 1.94862 0.00132 0.00000 0.00212 0.00181 1.95042 D63 -1.18835 0.00097 0.00000 -0.01761 -0.01778 -1.20613 D64 -2.66543 -0.00007 0.00000 -0.03193 -0.03209 -2.69751 D65 0.48079 -0.00042 0.00000 -0.05165 -0.05167 0.42912 D66 0.00143 -0.00026 0.00000 -0.01503 -0.01508 -0.01365 D67 -3.13554 -0.00061 0.00000 -0.03475 -0.03467 3.11298 D68 -1.96064 -0.00189 0.00000 0.00744 0.00750 -1.95314 D69 1.17725 -0.00156 0.00000 0.02544 0.02558 1.20283 D70 -0.00054 0.00031 0.00000 -0.00365 -0.00378 -0.00432 D71 3.13735 0.00065 0.00000 0.01435 0.01430 -3.13153 D72 2.56615 0.00065 0.00000 0.08581 0.08567 2.65182 D73 -0.57914 0.00099 0.00000 0.10381 0.10375 -0.47539 D74 -0.02669 0.00025 0.00000 0.03185 0.03161 0.00492 D75 2.11830 0.00023 0.00000 0.04433 0.04423 2.16253 D76 -2.13282 -0.00009 0.00000 0.03640 0.03628 -2.09654 D77 -2.17519 0.00036 0.00000 0.01730 0.01711 -2.15808 D78 -0.03019 0.00034 0.00000 0.02978 0.02972 -0.00047 D79 2.00187 0.00001 0.00000 0.02185 0.02177 2.02364 D80 2.07325 0.00056 0.00000 0.02372 0.02357 2.09682 D81 -2.06495 0.00053 0.00000 0.03620 0.03619 -2.02875 D82 -0.03288 0.00021 0.00000 0.02826 0.02824 -0.00464 D83 -0.00177 0.00046 0.00000 0.01274 0.01267 0.01090 D84 3.13619 0.00073 0.00000 0.02822 0.02808 -3.11892 D85 0.00144 -0.00048 0.00000 -0.00571 -0.00568 -0.00425 D86 -3.13720 -0.00075 0.00000 -0.02010 -0.02006 3.12593 Item Value Threshold Converged? Maximum Force 0.013838 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.123308 0.001800 NO RMS Displacement 0.024222 0.001200 NO Predicted change in Energy=-1.306889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907733 0.668666 1.434954 2 6 0 -1.331586 1.342985 0.284932 3 6 0 -1.333659 -1.379187 0.258074 4 6 0 -0.907839 -0.727939 1.421570 5 1 0 -0.433425 1.227890 2.257428 6 1 0 -0.425643 -1.301913 2.229319 7 6 0 0.274801 0.708361 -0.987765 8 1 0 -0.143718 1.341395 -1.774514 9 6 0 0.301143 -0.702303 -0.995606 10 1 0 -0.059659 -1.339409 -1.806515 11 1 0 -1.161045 -2.461721 0.139769 12 1 0 -1.149533 2.425847 0.184660 13 6 0 -2.403336 -0.772131 -0.590564 14 1 0 -2.315271 -1.140547 -1.649110 15 1 0 -3.393308 -1.148624 -0.205120 16 6 0 -2.405802 0.755721 -0.573539 17 1 0 -2.318519 1.149408 -1.622991 18 1 0 -3.398081 1.120799 -0.184705 19 6 0 1.431196 1.161667 -0.168041 20 6 0 1.467798 -1.116489 -0.166365 21 8 0 2.122127 0.032403 0.317836 22 8 0 1.892813 2.247261 0.145864 23 8 0 1.955005 -2.189778 0.152101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398895 0.000000 3 C 2.400034 2.722305 0.000000 4 C 1.396670 2.400049 1.399703 0.000000 5 H 1.101890 2.170409 3.406565 2.179219 0.000000 6 H 2.178671 3.405416 2.171697 1.102005 2.529971 7 C 2.696206 2.145456 2.914981 3.044092 3.361959 8 H 3.367041 2.377467 3.598464 3.883424 4.043929 9 C 3.041145 2.913552 2.168517 2.702784 3.853241 10 H 3.906240 3.631416 2.426352 3.393205 4.821447 11 H 3.397204 3.811292 1.102575 2.170974 4.315917 12 H 2.170112 1.102627 3.810193 3.396282 2.498855 13 C 2.900939 2.527619 1.494294 2.507419 3.998961 14 H 3.842638 3.297891 2.158209 3.402968 4.940837 15 H 3.488621 3.270928 2.123644 3.000110 4.524695 16 C 2.507157 1.495257 2.529606 2.902689 3.482468 17 H 3.401832 2.156776 3.301841 3.844972 4.314787 18 H 3.004921 2.130804 3.272281 3.492744 3.842481 19 C 2.878061 2.805535 3.779145 3.401259 3.060082 20 C 3.375522 3.753562 2.845579 2.883775 3.871115 21 O 3.291327 3.694163 3.733445 3.313162 3.423748 22 O 3.463635 3.351686 4.855289 4.280525 3.302908 23 O 4.244018 4.826980 3.388746 3.456067 4.670916 6 7 8 9 10 6 H 0.000000 7 C 3.857648 0.000000 8 H 4.805958 1.093098 0.000000 9 C 3.359746 1.410932 2.231882 0.000000 10 H 4.052567 2.230600 2.682312 1.092545 0.000000 11 H 2.500438 3.658197 4.377571 2.553943 2.502131 12 H 4.312869 2.520528 2.454804 3.644559 4.396561 13 C 3.484778 3.085781 3.312794 2.735534 2.700586 14 H 4.317284 3.250279 3.300213 2.732169 2.269826 15 H 3.841488 4.185206 4.384408 3.804345 3.703253 16 C 4.001362 2.712832 2.627238 3.103470 3.378488 17 H 4.942899 2.706167 2.188510 3.268803 3.366057 18 H 4.531272 3.782204 3.628641 4.203037 4.452858 19 C 3.906970 1.488182 2.256859 2.331581 3.341051 20 C 3.059216 2.329811 3.350271 1.490059 2.252312 21 O 3.453302 2.360959 3.350439 2.362394 3.339898 22 O 4.723627 2.504254 2.942091 3.540663 4.526381 23 O 3.281863 3.538586 4.537143 2.503013 2.935673 11 12 13 14 15 11 H 0.000000 12 H 4.887788 0.000000 13 C 2.220673 3.521371 0.000000 14 H 2.505560 4.176221 1.124280 0.000000 15 H 2.612695 4.238313 1.127102 1.802036 0.000000 16 C 3.522806 2.223150 1.527949 2.181944 2.176565 17 H 4.181785 2.502683 2.182983 2.290106 2.906283 18 H 4.236043 2.625937 2.176561 2.903556 2.269520 19 C 4.465804 2.895292 4.315291 4.640019 5.349268 20 C 2.968869 4.418346 3.909502 4.063339 4.861367 21 O 4.126933 4.055869 4.685326 4.993515 5.664656 22 O 5.612539 3.047830 5.302447 5.692727 6.292718 23 O 3.127918 5.562662 4.642888 4.751895 5.460409 16 17 18 19 20 16 C 0.000000 17 H 1.124258 0.000000 18 H 1.126539 1.798594 0.000000 19 C 3.879662 4.022113 4.829479 0.000000 20 C 4.321543 4.646746 5.355611 2.278450 0.000000 21 O 4.671175 4.973313 5.648880 1.410213 1.408030 22 O 4.606552 4.697813 5.419571 1.220713 3.404840 23 O 5.312171 5.706498 6.303085 3.407206 1.220959 21 22 23 21 O 0.000000 22 O 2.233329 0.000000 23 O 2.234611 4.437479 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 -0.823198 0.674127 1.448236 2 6 0 -1.282699 1.356410 0.316753 3 6 0 -1.320446 -1.365449 0.285033 4 6 0 -0.841592 -0.722331 1.432321 5 1 0 -0.310288 1.225404 2.252710 6 1 0 -0.335788 -1.304223 2.219709 7 6 0 0.264939 0.704476 -1.018455 8 1 0 -0.175675 1.344570 -1.787222 9 6 0 0.273008 -0.706386 -1.029884 10 1 0 -0.127034 -1.337001 -1.827346 11 1 0 -1.166335 -2.449802 0.158148 12 1 0 -1.090909 2.437113 0.211467 13 6 0 -2.414407 -0.742954 -0.520364 14 1 0 -2.372137 -1.110003 -1.582199 15 1 0 -3.393403 -1.107793 -0.097495 16 6 0 -2.396771 0.784763 -0.500472 17 1 0 -2.345234 1.179743 -1.551800 18 1 0 -3.368506 1.161455 -0.072774 19 6 0 1.457916 1.141227 -0.243381 20 6 0 1.465567 -1.137207 -0.247279 21 8 0 2.152738 0.002196 0.213269 22 8 0 1.945128 2.220169 0.054359 23 8 0 1.951059 -2.217305 0.050091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568950 0.8595488 0.6515748 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 468.6413537102 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.001441 -0.004643 0.007233 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510882164438E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.002055192 0.000385660 -0.002921246 2 6 0.001027121 -0.005536780 -0.000977297 3 6 0.003095547 0.006173568 -0.000550878 4 6 -0.001631594 -0.000924203 -0.004745766 5 1 -0.000400211 -0.001470270 -0.000108906 6 1 -0.000877325 0.001396796 -0.000035559 7 6 -0.001226966 -0.000057414 0.000634913 8 1 0.001851656 0.000430552 -0.000811557 9 6 -0.000624026 0.000531589 0.001879884 10 1 -0.000836370 -0.000806105 0.000876384 11 1 -0.001241179 0.000521598 0.000339606 12 1 -0.002127068 -0.000030376 0.000884840 13 6 0.001632045 0.001020314 0.002052816 14 1 0.000449953 0.000338369 0.001498033 15 1 0.000749850 0.000725904 -0.000154441 16 6 0.001703996 -0.001128630 0.002080639 17 1 0.000103557 -0.000547608 0.001162064 18 1 0.000956620 -0.000578733 0.000511878 19 6 0.001485238 -0.000146140 -0.000175926 20 6 -0.000195756 -0.001413839 -0.001203149 21 8 -0.001106401 0.000595226 -0.000351644 22 8 -0.000570583 0.000161259 -0.000018382 23 8 -0.000162910 0.000359262 0.000133696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173568 RMS 0.001595520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006056246 RMS 0.001079016 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 --- -0.05911 0.00354 0.00634 0.00852 0.00979 Eigenvalues --- 0.01131 0.01226 0.01772 0.02040 0.02117 Eigenvalues --- 0.02228 0.02957 0.03079 0.03423 0.03704 Eigenvalues --- 0.04085 0.04811 0.04957 0.05082 0.05405 Eigenvalues --- 0.06936 0.06967 0.07405 0.07467 0.08181 Eigenvalues --- 0.08610 0.08643 0.08683 0.09798 0.10823 Eigenvalues --- 0.11379 0.12907 0.13025 0.14870 0.15731 Eigenvalues --- 0.15771 0.20103 0.21941 0.24998 0.25001 Eigenvalues --- 0.26612 0.29443 0.30058 0.31185 0.31233 Eigenvalues --- 0.31378 0.31393 0.31417 0.32079 0.33135 Eigenvalues --- 0.33241 0.33433 0.33525 0.33861 0.33879 Eigenvalues --- 0.33913 0.34137 0.37050 0.41473 0.43565 Eigenvalues --- 0.49353 0.94924 0.95005 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D58 1 0.60445 0.48630 -0.16542 0.15350 0.14517 D73 R13 D64 D34 D33 1 0.13826 -0.13680 -0.13249 0.12943 0.12157 RFO step: Lambda0=4.900095724D-06 Lambda=-1.28729335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01954732 RMS(Int)= 0.00040901 Iteration 2 RMS(Cart)= 0.00037776 RMS(Int)= 0.00022692 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64353 -0.00457 0.00000 -0.01403 -0.01394 2.62959 R2 2.63932 -0.00358 0.00000 -0.01100 -0.01102 2.62831 R3 2.08227 -0.00100 0.00000 -0.00462 -0.00462 2.07765 R4 4.05432 0.00038 0.00000 -0.04546 -0.04542 4.00890 R5 2.08366 -0.00046 0.00000 -0.00157 -0.00157 2.08209 R6 2.82563 -0.00501 0.00000 -0.01977 -0.01966 2.80596 R7 2.64506 -0.00606 0.00000 -0.02315 -0.02326 2.62180 R8 4.09790 -0.00273 0.00000 0.02836 0.02832 4.12622 R9 2.08356 -0.00074 0.00000 -0.00365 -0.00365 2.07991 R10 2.82381 -0.00476 0.00000 -0.02276 -0.02286 2.80095 R11 2.08249 -0.00114 0.00000 -0.00496 -0.00496 2.07753 R12 2.06566 0.00012 0.00000 0.00215 0.00215 2.06781 R13 2.66628 -0.00057 0.00000 0.00352 0.00358 2.66986 R14 2.81226 -0.00027 0.00000 0.00316 0.00317 2.81542 R15 2.06461 0.00010 0.00000 -0.00021 -0.00021 2.06440 R16 2.81580 -0.00087 0.00000 -0.00650 -0.00647 2.80933 R17 2.12458 -0.00149 0.00000 -0.00685 -0.00685 2.11773 R18 2.12991 -0.00095 0.00000 -0.00419 -0.00419 2.12572 R19 2.88741 -0.00427 0.00000 -0.02203 -0.02202 2.86539 R20 2.12454 -0.00127 0.00000 -0.00611 -0.00611 2.11843 R21 2.12885 -0.00085 0.00000 -0.00425 -0.00425 2.12460 R22 2.66492 -0.00065 0.00000 -0.00290 -0.00295 2.66196 R23 2.30681 -0.00008 0.00000 -0.00047 -0.00047 2.30634 R24 2.66079 0.00032 0.00000 0.00218 0.00212 2.66291 R25 2.30728 -0.00035 0.00000 -0.00072 -0.00072 2.30656 A1 2.06475 0.00007 0.00000 -0.00482 -0.00466 2.06010 A2 2.09371 0.00116 0.00000 0.01314 0.01300 2.10671 A3 2.11143 -0.00117 0.00000 -0.00938 -0.00943 2.10200 A4 1.68930 0.00042 0.00000 0.01636 0.01651 1.70581 A5 2.09224 0.00039 0.00000 -0.00288 -0.00440 2.08784 A6 2.09479 -0.00072 0.00000 -0.01241 -0.01323 2.08156 A7 1.68397 0.00029 0.00000 0.03782 0.03807 1.72204 A8 1.65204 0.00048 0.00000 0.02781 0.02797 1.68001 A9 2.03993 -0.00010 0.00000 -0.01381 -0.01536 2.02457 A10 1.67698 0.00074 0.00000 0.00348 0.00353 1.68052 A11 2.09253 0.00032 0.00000 0.00732 0.00735 2.09988 A12 2.09536 -0.00055 0.00000 0.00045 0.00032 2.09568 A13 1.69755 -0.00032 0.00000 -0.00017 -0.00015 1.69740 A14 1.65542 0.00054 0.00000 -0.00645 -0.00650 1.64891 A15 2.03756 -0.00011 0.00000 -0.00674 -0.00667 2.03089 A16 2.06376 0.00046 0.00000 -0.00037 -0.00042 2.06335 A17 2.11036 -0.00121 0.00000 -0.00933 -0.00939 2.10097 A18 2.09447 0.00085 0.00000 0.01189 0.01192 2.10639 A19 1.53977 0.00098 0.00000 0.02201 0.02207 1.56184 A20 1.88917 -0.00155 0.00000 -0.00549 -0.00560 1.88357 A21 1.73651 0.00063 0.00000 0.00477 0.00479 1.74130 A22 2.19218 0.00024 0.00000 0.00643 0.00628 2.19845 A23 2.11479 -0.00062 0.00000 -0.01449 -0.01461 2.10018 A24 1.86826 0.00029 0.00000 -0.00375 -0.00375 1.86452 A25 1.87004 -0.00002 0.00000 -0.00435 -0.00441 1.86563 A26 1.56891 -0.00038 0.00000 -0.03357 -0.03334 1.53557 A27 1.75357 0.00012 0.00000 -0.00762 -0.00750 1.74607 A28 2.19074 0.00030 0.00000 0.01698 0.01653 2.20727 A29 1.86444 0.00024 0.00000 0.00526 0.00509 1.86953 A30 2.10543 -0.00039 0.00000 0.00250 0.00181 2.10724 A31 1.92359 -0.00033 0.00000 -0.00530 -0.00523 1.91835 A32 1.87426 0.00005 0.00000 0.00189 0.00189 1.87616 A33 1.98346 0.00020 0.00000 -0.00012 -0.00025 1.98321 A34 1.85597 0.00024 0.00000 0.00431 0.00430 1.86027 A35 1.91589 0.00034 0.00000 0.00655 0.00655 1.92244 A36 1.90582 -0.00051 0.00000 -0.00721 -0.00713 1.89869 A37 1.98009 0.00012 0.00000 -0.00060 -0.00055 1.97954 A38 1.92050 -0.00012 0.00000 0.00586 0.00581 1.92631 A39 1.88320 -0.00017 0.00000 -0.01001 -0.01004 1.87317 A40 1.91732 0.00019 0.00000 0.00278 0.00268 1.91999 A41 1.90638 -0.00034 0.00000 -0.00481 -0.00481 1.90157 A42 1.85156 0.00032 0.00000 0.00697 0.00701 1.85858 A43 1.90348 -0.00053 0.00000 -0.00181 -0.00188 1.90159 A44 2.35516 -0.00031 0.00000 -0.00349 -0.00347 2.35170 A45 2.02446 0.00084 0.00000 0.00540 0.00542 2.02988 A46 1.90543 -0.00050 0.00000 -0.00440 -0.00445 1.90098 A47 2.34891 0.00039 0.00000 0.00385 0.00387 2.35277 A48 2.02878 0.00011 0.00000 0.00060 0.00062 2.02939 A49 1.88308 0.00050 0.00000 0.00453 0.00435 1.88743 D1 -1.14959 -0.00027 0.00000 -0.00657 -0.00650 -1.15609 D2 -2.92129 -0.00097 0.00000 -0.06041 -0.06051 -2.98180 D3 0.58513 0.00039 0.00000 0.03333 0.03319 0.61832 D4 1.81927 -0.00001 0.00000 -0.01438 -0.01439 1.80488 D5 0.04757 -0.00070 0.00000 -0.06822 -0.06840 -0.02082 D6 -2.72919 0.00066 0.00000 0.02552 0.02530 -2.70389 D7 -0.00121 -0.00006 0.00000 -0.01277 -0.01296 -0.01416 D8 2.95768 0.00067 0.00000 0.00210 0.00189 2.95957 D9 -2.96824 -0.00057 0.00000 -0.00720 -0.00740 -2.97564 D10 -0.00935 0.00016 0.00000 0.00766 0.00744 -0.00191 D11 -3.07837 -0.00006 0.00000 0.02945 0.02942 -3.04895 D12 0.98673 -0.00037 0.00000 0.01512 0.01519 1.00191 D13 -0.96094 -0.00047 0.00000 0.01893 0.01904 -0.94191 D14 -0.96258 0.00049 0.00000 0.03772 0.03752 -0.92507 D15 3.10251 0.00018 0.00000 0.02339 0.02328 3.12580 D16 1.15484 0.00008 0.00000 0.02720 0.02713 1.18198 D17 1.09273 0.00052 0.00000 0.03417 0.03414 1.12688 D18 -1.12535 0.00021 0.00000 0.01984 0.01991 -1.10545 D19 -3.07302 0.00011 0.00000 0.02365 0.02376 -3.04927 D20 -0.56126 -0.00024 0.00000 -0.04268 -0.04252 -0.60378 D21 -2.71713 -0.00048 0.00000 -0.05034 -0.05009 -2.76722 D22 1.55327 -0.00072 0.00000 -0.05617 -0.05588 1.49740 D23 1.19464 0.00040 0.00000 -0.00912 -0.00923 1.18541 D24 -0.96123 0.00016 0.00000 -0.01679 -0.01680 -0.97802 D25 -2.97402 -0.00007 0.00000 -0.02261 -0.02258 -2.99660 D26 2.93454 0.00097 0.00000 0.04611 0.04566 2.98019 D27 0.77867 0.00073 0.00000 0.03845 0.03809 0.81676 D28 -1.23412 0.00049 0.00000 0.03262 0.03230 -1.20182 D29 1.15128 0.00066 0.00000 -0.00515 -0.00521 1.14607 D30 -1.80933 0.00016 0.00000 -0.01759 -0.01779 -1.82712 D31 2.93151 0.00081 0.00000 -0.00152 -0.00148 2.93003 D32 -0.02910 0.00031 0.00000 -0.01397 -0.01406 -0.04316 D33 -0.58009 -0.00030 0.00000 0.00022 0.00023 -0.57986 D34 2.74249 -0.00080 0.00000 -0.01222 -0.01236 2.73013 D35 -1.02237 0.00020 0.00000 0.01467 0.01479 -1.00758 D36 3.03720 0.00003 0.00000 0.01047 0.01048 3.04768 D37 0.92212 0.00050 0.00000 0.01596 0.01596 0.93808 D38 -3.13866 -0.00022 0.00000 0.00643 0.00649 -3.13217 D39 0.92091 -0.00039 0.00000 0.00223 0.00218 0.92309 D40 -1.19418 0.00008 0.00000 0.00772 0.00766 -1.18651 D41 1.08888 -0.00016 0.00000 0.01456 0.01454 1.10342 D42 -1.13473 -0.00032 0.00000 0.01036 0.01023 -1.12451 D43 3.03336 0.00015 0.00000 0.01585 0.01571 3.04907 D44 2.71141 0.00066 0.00000 -0.00544 -0.00541 2.70601 D45 -1.55711 0.00079 0.00000 -0.00204 -0.00199 -1.55910 D46 0.55259 0.00031 0.00000 -0.00988 -0.00980 0.54279 D47 0.96778 -0.00043 0.00000 -0.00572 -0.00568 0.96210 D48 2.98245 -0.00029 0.00000 -0.00232 -0.00226 2.98018 D49 -1.19104 -0.00077 0.00000 -0.01016 -0.01007 -1.20111 D50 -0.78889 -0.00033 0.00000 -0.00090 -0.00094 -0.78983 D51 1.22578 -0.00019 0.00000 0.00250 0.00248 1.22825 D52 -2.94771 -0.00067 0.00000 -0.00534 -0.00533 -2.95304 D53 0.02033 -0.00011 0.00000 -0.01717 -0.01715 0.00318 D54 1.81068 -0.00049 0.00000 -0.05681 -0.05707 1.75361 D55 -1.84678 -0.00033 0.00000 -0.00900 -0.00901 -1.85579 D56 -1.74755 -0.00028 0.00000 -0.04493 -0.04495 -1.79250 D57 0.04280 -0.00067 0.00000 -0.08457 -0.08487 -0.04207 D58 2.66852 -0.00051 0.00000 -0.03676 -0.03681 2.63171 D59 1.87773 0.00009 0.00000 -0.01569 -0.01567 1.86206 D60 -2.61510 -0.00029 0.00000 -0.05533 -0.05559 -2.67069 D61 0.01062 -0.00014 0.00000 -0.00752 -0.00753 0.00309 D62 1.95042 -0.00121 0.00000 -0.01587 -0.01598 1.93444 D63 -1.20613 -0.00085 0.00000 -0.00651 -0.00651 -1.21264 D64 -2.69751 0.00022 0.00000 0.01020 0.00989 -2.68762 D65 0.42912 0.00058 0.00000 0.01956 0.01936 0.44848 D66 -0.01365 0.00014 0.00000 -0.01064 -0.01063 -0.02428 D67 3.11298 0.00050 0.00000 -0.00127 -0.00116 3.11182 D68 -1.95314 0.00000 0.00000 0.02956 0.02957 -1.92357 D69 1.20283 -0.00025 0.00000 0.02560 0.02570 1.22854 D70 -0.00432 0.00010 0.00000 0.02344 0.02336 0.01905 D71 -3.13153 -0.00015 0.00000 0.01948 0.01950 -3.11204 D72 2.65182 0.00048 0.00000 0.07353 0.07328 2.72510 D73 -0.47539 0.00023 0.00000 0.06957 0.06941 -0.40599 D74 0.00492 0.00004 0.00000 0.03035 0.03042 0.03534 D75 2.16253 0.00011 0.00000 0.03969 0.03968 2.20222 D76 -2.09654 0.00041 0.00000 0.04689 0.04687 -2.04967 D77 -2.15808 0.00006 0.00000 0.03235 0.03243 -2.12565 D78 -0.00047 0.00014 0.00000 0.04169 0.04169 0.04123 D79 2.02364 0.00044 0.00000 0.04889 0.04888 2.07252 D80 2.09682 -0.00012 0.00000 0.02759 0.02766 2.12448 D81 -2.02875 -0.00005 0.00000 0.03693 0.03693 -1.99183 D82 -0.00464 0.00025 0.00000 0.04414 0.04411 0.03947 D83 0.01090 -0.00008 0.00000 0.02539 0.02540 0.03630 D84 -3.11892 -0.00035 0.00000 0.01809 0.01797 -3.10095 D85 -0.00425 -0.00001 0.00000 -0.03013 -0.03010 -0.03435 D86 3.12593 0.00019 0.00000 -0.02695 -0.02700 3.09893 Item Value Threshold Converged? Maximum Force 0.006056 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.082755 0.001800 NO RMS Displacement 0.019588 0.001200 NO Predicted change in Energy=-6.973257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913744 0.674336 1.416512 2 6 0 -1.317110 1.331133 0.257963 3 6 0 -1.334738 -1.369796 0.263881 4 6 0 -0.915400 -0.716500 1.413764 5 1 0 -0.445854 1.229093 2.242408 6 1 0 -0.447008 -1.274629 2.237014 7 6 0 0.285026 0.718296 -0.990238 8 1 0 -0.099926 1.364502 -1.784960 9 6 0 0.307147 -0.694257 -1.007159 10 1 0 -0.087697 -1.340433 -1.794537 11 1 0 -1.165763 -2.451010 0.146248 12 1 0 -1.183844 2.421740 0.175694 13 6 0 -2.392140 -0.772628 -0.585944 14 1 0 -2.293214 -1.146761 -1.637662 15 1 0 -3.382825 -1.144764 -0.204604 16 6 0 -2.400923 0.743557 -0.569617 17 1 0 -2.349647 1.138719 -1.617433 18 1 0 -3.378366 1.098456 -0.142212 19 6 0 1.438182 1.157777 -0.155513 20 6 0 1.467065 -1.123582 -0.182328 21 8 0 2.107095 0.019758 0.336179 22 8 0 1.901112 2.239456 0.168837 23 8 0 1.959300 -2.200098 0.115377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391518 0.000000 3 C 2.384170 2.700993 0.000000 4 C 1.390840 2.385382 1.387397 0.000000 5 H 1.099446 2.169683 3.385101 2.166208 0.000000 6 H 2.165532 3.385810 2.165727 1.099381 2.503727 7 C 2.689132 2.121419 2.925162 3.046127 3.353372 8 H 3.374619 2.378274 3.633028 3.902231 4.044465 9 C 3.039375 2.888070 2.183501 2.712192 3.850451 10 H 3.879752 3.586290 2.406876 3.371584 4.798715 11 H 3.383026 3.786818 1.100642 2.162822 4.295965 12 H 2.160094 1.101795 3.795562 3.384292 2.497668 13 C 2.879095 2.508721 1.482198 2.486512 3.974229 14 H 3.814093 3.268965 2.141094 3.375603 4.910434 15 H 3.468933 3.257485 2.113002 2.981729 4.499874 16 C 2.482176 1.484852 2.509528 2.876168 3.459122 17 H 3.388553 2.149481 3.295760 3.832370 4.304762 18 H 2.946839 2.112594 3.230108 3.432394 3.781945 19 C 2.869936 2.791531 3.775394 3.393360 3.050361 20 C 3.384827 3.737795 2.847775 2.896440 3.882484 21 O 3.274304 3.667561 3.712452 3.292225 3.407895 22 O 3.453941 3.345137 4.848345 4.268519 3.290711 23 O 4.267284 4.819210 3.400315 3.485796 4.697699 6 7 8 9 10 6 H 0.000000 7 C 3.863001 0.000000 8 H 4.823044 1.094237 0.000000 9 C 3.380863 1.412827 2.238118 0.000000 10 H 4.048066 2.241468 2.704979 1.092433 0.000000 11 H 2.504353 3.666182 4.407234 2.566319 2.482389 12 H 4.295941 2.533515 2.477255 3.651251 4.386033 13 C 3.464771 3.090878 3.355475 2.733078 2.663373 14 H 4.293942 3.247294 3.337462 2.713701 2.219555 15 H 3.820652 4.188239 4.423954 3.803018 3.663883 16 C 3.970898 2.718802 2.675298 3.097159 3.345812 17 H 4.929609 2.740736 2.267221 3.284934 3.360651 18 H 4.459272 3.779433 3.676625 4.188671 4.416657 19 C 3.898041 1.489858 2.250246 2.331216 3.354960 20 C 3.088642 2.332906 3.348799 1.486632 2.250228 21 O 3.436867 2.359506 3.343427 2.356732 3.347712 22 O 4.705296 2.503820 2.930361 3.539824 4.541563 23 O 3.338886 3.541553 4.534101 2.501450 2.928650 11 12 13 14 15 11 H 0.000000 12 H 4.872873 0.000000 13 C 2.203877 3.499152 0.000000 14 H 2.480836 4.153693 1.120657 0.000000 15 H 2.597064 4.207148 1.124883 1.800253 0.000000 16 C 3.499049 2.202968 1.516299 2.173850 2.159426 17 H 4.171128 2.494102 2.172331 2.286266 2.877123 18 H 4.192557 2.582261 2.161133 2.907736 2.244092 19 C 4.460373 2.929559 4.310812 4.629360 5.342865 20 C 2.966784 4.441262 3.896093 4.032150 4.849987 21 O 4.105163 4.077444 4.660612 4.961807 5.638065 22 O 5.604167 3.090343 5.298524 5.685267 6.285887 23 O 3.135272 5.589667 4.632985 4.718744 5.454761 16 17 18 19 20 16 C 0.000000 17 H 1.121027 0.000000 18 H 1.124288 1.798934 0.000000 19 C 3.883528 4.060200 4.816932 0.000000 20 C 4.312486 4.663135 5.330785 2.281700 0.000000 21 O 4.654737 4.993118 5.610948 1.408649 1.409154 22 O 4.614166 4.740394 5.410316 1.220465 3.409067 23 O 5.305268 5.719909 6.279928 3.408852 1.220578 21 22 23 21 O 0.000000 22 O 2.235507 0.000000 23 O 2.235701 4.440257 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 -0.834743 0.696396 1.423866 2 6 0 -1.273056 1.348023 0.275134 3 6 0 -1.322012 -1.352349 0.306064 4 6 0 -0.852752 -0.694292 1.433728 5 1 0 -0.330122 1.252561 2.226873 6 1 0 -0.360733 -1.250920 2.244112 7 6 0 0.274461 0.705296 -1.025831 8 1 0 -0.132095 1.349235 -1.811584 9 6 0 0.279432 -0.707514 -1.030813 10 1 0 -0.151838 -1.355634 -1.797204 11 1 0 -1.170158 -2.436485 0.192028 12 1 0 -1.130194 2.436204 0.178162 13 6 0 -2.403126 -0.749840 -0.509464 14 1 0 -2.347615 -1.134147 -1.560701 15 1 0 -3.383282 -1.106762 -0.088440 16 6 0 -2.393580 0.766426 -0.506502 17 1 0 -2.376549 1.151936 -1.559020 18 1 0 -3.350302 1.136695 -0.046494 19 6 0 1.462810 1.138042 -0.238281 20 6 0 1.464019 -1.143645 -0.245562 21 8 0 2.136138 -0.003667 0.238607 22 8 0 1.950048 2.216827 0.058972 23 8 0 1.954334 -2.223401 0.043451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618498 0.8622048 0.6532129 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 469.2439956636 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003627 0.001513 0.000240 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510512798482E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 0.003220673 0.002370009 0.005604724 2 6 0.000639731 0.006559436 -0.001656274 3 6 0.004798628 -0.005327766 -0.004729555 4 6 0.002356549 -0.002569786 0.006756765 5 1 0.000218655 0.000629615 0.001040877 6 1 0.000393763 -0.000676379 0.001169134 7 6 -0.001436168 -0.001386023 -0.000117089 8 1 0.000434874 -0.000623141 -0.000296096 9 6 -0.002838854 0.001011654 0.001218981 10 1 0.000685317 0.000549922 -0.000471618 11 1 -0.000202358 -0.001604119 0.000549616 12 1 0.000906528 0.001164380 -0.000536713 13 6 -0.004316480 -0.002363319 -0.003117454 14 1 -0.000433169 -0.000456910 -0.001677255 15 1 -0.001317273 -0.001068672 0.000020105 16 6 -0.003152553 0.002153766 -0.003568242 17 1 0.000248852 0.000561701 -0.001031620 18 1 -0.001627934 0.000886722 0.000252734 19 6 0.000331195 -0.001044594 0.000481977 20 6 -0.000873551 0.000738832 -0.000230901 21 8 0.001801370 0.000554717 -0.000149345 22 8 0.000044408 -0.000028808 0.000112802 23 8 0.000117797 -0.000031238 0.000374448 ------------------------------------------------------------------- Cartesian Forces: Max 0.006756765 RMS 0.002183943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008637951 RMS 0.001548667 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05780 -0.00430 0.00631 0.00826 0.00982 Eigenvalues --- 0.01143 0.01260 0.01773 0.02034 0.02137 Eigenvalues --- 0.02233 0.02908 0.03144 0.03411 0.03711 Eigenvalues --- 0.04110 0.04811 0.04960 0.05094 0.05443 Eigenvalues --- 0.06937 0.06973 0.07286 0.07459 0.08162 Eigenvalues --- 0.08595 0.08647 0.08684 0.09781 0.10725 Eigenvalues --- 0.11344 0.12895 0.12959 0.14848 0.15732 Eigenvalues --- 0.15775 0.20079 0.21912 0.25000 0.25003 Eigenvalues --- 0.26804 0.29411 0.30082 0.31191 0.31240 Eigenvalues --- 0.31379 0.31400 0.31429 0.32127 0.33136 Eigenvalues --- 0.33246 0.33435 0.33528 0.33863 0.33881 Eigenvalues --- 0.33916 0.34106 0.38859 0.41474 0.43572 Eigenvalues --- 0.49426 0.94924 0.95005 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.57323 0.52818 0.16160 -0.13723 -0.13707 D64 D34 D65 D6 D3 1 -0.13572 0.12924 -0.12503 -0.12239 -0.12006 RFO step: Lambda0=1.531863280D-04 Lambda=-4.45654512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05402940 RMS(Int)= 0.00191325 Iteration 2 RMS(Cart)= 0.00211460 RMS(Int)= 0.00075287 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00075286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 0.00810 0.00000 0.04502 0.04506 2.67464 R2 2.62831 0.00610 0.00000 0.04226 0.04227 2.67058 R3 2.07765 0.00119 0.00000 0.00634 0.00634 2.08399 R4 4.00890 0.00027 0.00000 -0.08474 -0.08505 3.92385 R5 2.08209 0.00130 0.00000 0.01113 0.01113 2.09322 R6 2.80596 0.00696 0.00000 0.05153 0.05161 2.85758 R7 2.62180 0.00864 0.00000 0.03778 0.03776 2.65956 R8 4.12622 -0.00098 0.00000 0.16829 0.16839 4.29461 R9 2.07991 0.00149 0.00000 0.00769 0.00769 2.08760 R10 2.80095 0.00779 0.00000 0.04520 0.04533 2.84628 R11 2.07753 0.00139 0.00000 0.00814 0.00814 2.08567 R12 2.06781 -0.00031 0.00000 0.00066 0.00066 2.06847 R13 2.66986 -0.00024 0.00000 -0.02560 -0.02571 2.64415 R14 2.81542 0.00093 0.00000 0.01917 0.01911 2.83454 R15 2.06440 -0.00023 0.00000 -0.00690 -0.00690 2.05750 R16 2.80933 0.00030 0.00000 -0.00993 -0.00972 2.79961 R17 2.11773 0.00169 0.00000 0.00988 0.00988 2.12761 R18 2.12572 0.00152 0.00000 0.01183 0.01183 2.13755 R19 2.86539 0.00620 0.00000 0.04500 0.04536 2.91075 R20 2.11843 0.00117 0.00000 0.00513 0.00513 2.12356 R21 2.12460 0.00179 0.00000 0.01333 0.01333 2.13793 R22 2.66196 -0.00043 0.00000 -0.00819 -0.00847 2.65349 R23 2.30634 0.00002 0.00000 -0.00109 -0.00109 2.30526 R24 2.66291 0.00033 0.00000 0.00603 0.00590 2.66881 R25 2.30656 0.00017 0.00000 -0.00043 -0.00043 2.30613 A1 2.06010 -0.00060 0.00000 -0.00718 -0.00685 2.05324 A2 2.10671 0.00036 0.00000 0.01910 0.01882 2.12554 A3 2.10200 0.00019 0.00000 -0.01498 -0.01519 2.08681 A4 1.70581 -0.00044 0.00000 0.00674 0.00740 1.71320 A5 2.08784 -0.00047 0.00000 -0.00566 -0.00780 2.08004 A6 2.08156 0.00105 0.00000 -0.00982 -0.01114 2.07041 A7 1.72204 0.00079 0.00000 0.05110 0.05228 1.77432 A8 1.68001 -0.00112 0.00000 0.04195 0.04106 1.72107 A9 2.02457 -0.00023 0.00000 -0.02858 -0.03068 1.99390 A10 1.68052 -0.00017 0.00000 -0.01857 -0.01802 1.66250 A11 2.09988 -0.00064 0.00000 0.00975 0.00894 2.10882 A12 2.09568 0.00093 0.00000 0.02421 0.02238 2.11805 A13 1.69740 0.00106 0.00000 0.00012 0.00009 1.69749 A14 1.64891 -0.00086 0.00000 -0.06050 -0.06026 1.58866 A15 2.03089 -0.00029 0.00000 -0.00593 -0.00686 2.02403 A16 2.06335 -0.00084 0.00000 0.00350 0.00378 2.06713 A17 2.10097 0.00030 0.00000 -0.01846 -0.01871 2.08226 A18 2.10639 0.00047 0.00000 0.01754 0.01735 2.12375 A19 1.56184 -0.00031 0.00000 0.02438 0.02473 1.58657 A20 1.88357 0.00123 0.00000 0.02221 0.02043 1.90400 A21 1.74130 -0.00035 0.00000 0.00072 0.00161 1.74291 A22 2.19845 -0.00032 0.00000 0.00700 0.00580 2.20425 A23 2.10018 0.00029 0.00000 -0.02347 -0.02392 2.07627 A24 1.86452 -0.00024 0.00000 -0.00989 -0.00946 1.85506 A25 1.86563 0.00163 0.00000 -0.00391 -0.00452 1.86111 A26 1.53557 -0.00050 0.00000 -0.08504 -0.08344 1.45213 A27 1.74607 -0.00047 0.00000 -0.03088 -0.03023 1.71583 A28 2.20727 -0.00020 0.00000 0.03341 0.02999 2.23725 A29 1.86953 -0.00039 0.00000 0.01150 0.01066 1.88018 A30 2.10724 0.00030 0.00000 0.01397 0.00920 2.11644 A31 1.91835 0.00034 0.00000 -0.00398 -0.00398 1.91437 A32 1.87616 0.00021 0.00000 0.01125 0.01156 1.88772 A33 1.98321 -0.00058 0.00000 -0.00895 -0.00947 1.97374 A34 1.86027 -0.00041 0.00000 -0.00895 -0.00901 1.85126 A35 1.92244 -0.00030 0.00000 0.00173 0.00173 1.92417 A36 1.89869 0.00076 0.00000 0.00923 0.00949 1.90818 A37 1.97954 0.00002 0.00000 0.00332 0.00253 1.98207 A38 1.92631 -0.00006 0.00000 0.00692 0.00730 1.93361 A39 1.87317 -0.00009 0.00000 -0.01933 -0.01927 1.85390 A40 1.91999 -0.00033 0.00000 0.00382 0.00358 1.92358 A41 1.90157 0.00059 0.00000 0.00088 0.00148 1.90304 A42 1.85858 -0.00012 0.00000 0.00379 0.00370 1.86227 A43 1.90159 0.00072 0.00000 0.00651 0.00620 1.90779 A44 2.35170 -0.00024 0.00000 -0.00806 -0.00826 2.34343 A45 2.02988 -0.00048 0.00000 0.00138 0.00121 2.03110 A46 1.90098 0.00087 0.00000 0.00199 0.00217 1.90314 A47 2.35277 -0.00012 0.00000 0.00592 0.00561 2.35838 A48 2.02939 -0.00075 0.00000 -0.00817 -0.00845 2.02095 A49 1.88743 -0.00096 0.00000 -0.01089 -0.01105 1.87638 D1 -1.15609 0.00124 0.00000 -0.02341 -0.02259 -1.17868 D2 -2.98180 0.00072 0.00000 -0.08658 -0.08699 -3.06879 D3 0.61832 -0.00007 0.00000 0.02739 0.02706 0.64538 D4 1.80488 0.00097 0.00000 -0.04414 -0.04343 1.76146 D5 -0.02082 0.00045 0.00000 -0.10731 -0.10783 -0.12865 D6 -2.70389 -0.00034 0.00000 0.00667 0.00622 -2.69767 D7 -0.01416 0.00023 0.00000 -0.02107 -0.02076 -0.03492 D8 2.95957 -0.00019 0.00000 -0.00213 -0.00216 2.95741 D9 -2.97564 0.00048 0.00000 -0.00407 -0.00405 -2.97969 D10 -0.00191 0.00006 0.00000 0.01487 0.01455 0.01264 D11 -3.04895 0.00029 0.00000 0.08722 0.08721 -2.96174 D12 1.00191 0.00047 0.00000 0.06450 0.06471 1.06662 D13 -0.94191 0.00050 0.00000 0.06812 0.06798 -0.87393 D14 -0.92507 -0.00012 0.00000 0.09605 0.09564 -0.82942 D15 3.12580 0.00006 0.00000 0.07334 0.07314 -3.08425 D16 1.18198 0.00009 0.00000 0.07696 0.07641 1.25838 D17 1.12688 -0.00045 0.00000 0.08656 0.08717 1.21405 D18 -1.10545 -0.00027 0.00000 0.06385 0.06467 -1.04078 D19 -3.04927 -0.00024 0.00000 0.06747 0.06794 -2.98133 D20 -0.60378 -0.00015 0.00000 -0.06408 -0.06419 -0.66797 D21 -2.76722 0.00032 0.00000 -0.07690 -0.07655 -2.84376 D22 1.49740 0.00054 0.00000 -0.07418 -0.07389 1.42351 D23 1.18541 -0.00109 0.00000 -0.03341 -0.03385 1.15156 D24 -0.97802 -0.00062 0.00000 -0.04624 -0.04621 -1.02423 D25 -2.99660 -0.00039 0.00000 -0.04351 -0.04354 -3.04014 D26 2.98019 -0.00083 0.00000 0.04022 0.03887 3.01906 D27 0.81676 -0.00036 0.00000 0.02739 0.02652 0.84327 D28 -1.20182 -0.00014 0.00000 0.03012 0.02918 -1.17264 D29 1.14607 -0.00125 0.00000 -0.03584 -0.03616 1.10990 D30 -1.82712 -0.00080 0.00000 -0.05123 -0.05159 -1.87871 D31 2.93003 -0.00025 0.00000 -0.04491 -0.04528 2.88476 D32 -0.04316 0.00019 0.00000 -0.06030 -0.06070 -0.10386 D33 -0.57986 -0.00032 0.00000 0.04145 0.04186 -0.53801 D34 2.73013 0.00012 0.00000 0.02606 0.02644 2.75657 D35 -1.00758 -0.00041 0.00000 0.05984 0.05925 -0.94833 D36 3.04768 -0.00033 0.00000 0.05540 0.05507 3.10275 D37 0.93808 -0.00051 0.00000 0.05893 0.05779 0.99587 D38 -3.13217 0.00007 0.00000 0.05382 0.05389 -3.07828 D39 0.92309 0.00015 0.00000 0.04938 0.04970 0.97280 D40 -1.18651 -0.00003 0.00000 0.05291 0.05243 -1.13408 D41 1.10342 0.00036 0.00000 0.07096 0.07091 1.17432 D42 -1.12451 0.00044 0.00000 0.06652 0.06672 -1.05779 D43 3.04907 0.00026 0.00000 0.07006 0.06945 3.11852 D44 2.70601 -0.00011 0.00000 -0.08431 -0.08466 2.62134 D45 -1.55910 -0.00030 0.00000 -0.09079 -0.09108 -1.65018 D46 0.54279 0.00044 0.00000 -0.07697 -0.07708 0.46572 D47 0.96210 0.00044 0.00000 -0.03058 -0.02996 0.93213 D48 2.98018 0.00025 0.00000 -0.03705 -0.03638 2.94380 D49 -1.20111 0.00099 0.00000 -0.02324 -0.02238 -1.22349 D50 -0.78983 -0.00026 0.00000 0.00164 0.00134 -0.78849 D51 1.22825 -0.00045 0.00000 -0.00483 -0.00508 1.22317 D52 -2.95304 0.00028 0.00000 0.00898 0.00893 -2.94412 D53 0.00318 0.00000 0.00000 -0.06578 -0.06602 -0.06284 D54 1.75361 0.00057 0.00000 -0.16639 -0.16780 1.58581 D55 -1.85579 0.00002 0.00000 -0.03418 -0.03451 -1.89030 D56 -1.79250 -0.00043 0.00000 -0.11992 -0.11961 -1.91211 D57 -0.04207 0.00013 0.00000 -0.22053 -0.22139 -0.26346 D58 2.63171 -0.00042 0.00000 -0.08832 -0.08810 2.54361 D59 1.86206 0.00001 0.00000 -0.06005 -0.05995 1.80211 D60 -2.67069 0.00058 0.00000 -0.16066 -0.16173 -2.83242 D61 0.00309 0.00003 0.00000 -0.02845 -0.02844 -0.02535 D62 1.93444 0.00107 0.00000 0.03202 0.03064 1.96508 D63 -1.21264 0.00067 0.00000 -0.01089 -0.01170 -1.22434 D64 -2.68762 0.00056 0.00000 0.05594 0.05506 -2.63256 D65 0.44848 0.00016 0.00000 0.01303 0.01272 0.46121 D66 -0.02428 -0.00005 0.00000 0.01059 0.01071 -0.01358 D67 3.11182 -0.00045 0.00000 -0.03232 -0.03163 3.08019 D68 -1.92357 -0.00147 0.00000 0.05031 0.05112 -1.87244 D69 1.22854 -0.00100 0.00000 0.08360 0.08448 1.31301 D70 0.01905 0.00000 0.00000 0.03727 0.03731 0.05635 D71 -3.11204 0.00048 0.00000 0.07056 0.07066 -3.04138 D72 2.72510 -0.00066 0.00000 0.16666 0.16616 2.89126 D73 -0.40599 -0.00018 0.00000 0.19995 0.19951 -0.20647 D74 0.03534 -0.00017 0.00000 0.08441 0.08417 0.11951 D75 2.20222 -0.00049 0.00000 0.09887 0.09848 2.30070 D76 -2.04967 -0.00048 0.00000 0.10610 0.10584 -1.94383 D77 -2.12565 0.00003 0.00000 0.09488 0.09495 -2.03070 D78 0.04123 -0.00029 0.00000 0.10935 0.10926 0.15048 D79 2.07252 -0.00028 0.00000 0.11657 0.11662 2.18914 D80 2.12448 0.00025 0.00000 0.09935 0.09933 2.22381 D81 -1.99183 -0.00007 0.00000 0.11381 0.11364 -1.87819 D82 0.03947 -0.00006 0.00000 0.12103 0.12100 0.16047 D83 0.03630 0.00003 0.00000 0.01256 0.01216 0.04846 D84 -3.10095 0.00035 0.00000 0.04660 0.04604 -3.05491 D85 -0.03435 -0.00002 0.00000 -0.03032 -0.02983 -0.06418 D86 3.09893 -0.00039 0.00000 -0.05658 -0.05588 3.04305 Item Value Threshold Converged? Maximum Force 0.008638 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.282566 0.001800 NO RMS Displacement 0.053825 0.001200 NO Predicted change in Energy=-2.196670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897079 0.720389 1.415334 2 6 0 -1.294194 1.346481 0.209700 3 6 0 -1.356043 -1.391112 0.318501 4 6 0 -0.910704 -0.692169 1.455985 5 1 0 -0.411552 1.283531 2.229766 6 1 0 -0.444579 -1.212534 2.310433 7 6 0 0.297431 0.737642 -0.976692 8 1 0 -0.013502 1.419896 -1.774171 9 6 0 0.311751 -0.660021 -1.041179 10 1 0 -0.175546 -1.305210 -1.770370 11 1 0 -1.162701 -2.473063 0.207212 12 1 0 -1.226868 2.448952 0.126088 13 6 0 -2.397422 -0.809230 -0.601030 14 1 0 -2.233189 -1.188552 -1.648292 15 1 0 -3.408991 -1.201412 -0.281012 16 6 0 -2.420704 0.730851 -0.589435 17 1 0 -2.426571 1.126996 -1.641019 18 1 0 -3.380715 1.081747 -0.104472 19 6 0 1.442741 1.129649 -0.090963 20 6 0 1.464292 -1.136683 -0.241646 21 8 0 2.096166 -0.027531 0.362535 22 8 0 1.921380 2.195237 0.260548 23 8 0 1.983330 -2.221489 -0.034151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415360 0.000000 3 C 2.423247 2.740452 0.000000 4 C 1.413209 2.419997 1.407379 0.000000 5 H 1.102799 2.205377 3.420338 2.179744 0.000000 6 H 2.177648 3.418111 2.197828 1.103692 2.497587 7 C 2.673751 2.076411 2.990501 3.069506 3.328968 8 H 3.382745 2.362479 3.752794 3.962284 4.025985 9 C 3.066147 2.858288 2.272611 2.780514 3.872938 10 H 3.843485 3.493354 2.400903 3.365359 4.770574 11 H 3.424653 3.821808 1.104710 2.189639 4.332084 12 H 2.181477 1.107684 3.847050 3.425671 2.539371 13 C 2.942191 2.553720 1.506186 2.540737 4.041873 14 H 3.849032 3.280280 2.163028 3.410556 4.946604 15 H 3.588957 3.347376 2.147091 3.085113 4.632882 16 C 2.518063 1.512165 2.541767 2.913560 3.505716 17 H 3.441798 2.180737 3.365505 3.898544 4.366668 18 H 2.934082 2.126584 3.223854 3.418005 3.782237 19 C 2.812683 2.761925 3.788811 3.354217 2.974537 20 C 3.430798 3.738859 2.886657 2.952990 3.934985 21 O 3.259952 3.661395 3.712012 3.267819 3.390293 22 O 3.384142 3.326092 4.858678 4.217449 3.186157 23 O 4.364907 4.850984 3.459090 3.596493 4.811024 6 7 8 9 10 6 H 0.000000 7 C 3.893451 0.000000 8 H 4.878474 1.094588 0.000000 9 C 3.480031 1.399223 2.229153 0.000000 10 H 4.090712 2.242070 2.729923 1.088783 0.000000 11 H 2.555029 3.720516 4.516820 2.649455 2.499837 12 H 4.334722 2.543264 2.478345 3.659996 4.335385 13 C 3.528862 3.129884 3.468190 2.748748 2.559314 14 H 4.344100 3.250432 3.427369 2.669204 2.064560 15 H 3.937442 4.240456 4.542040 3.835998 3.561479 16 C 4.011366 2.745592 2.770019 3.099179 3.252828 17 H 5.001567 2.830745 2.434424 3.324402 3.316546 18 H 4.440314 3.795779 3.773641 4.188733 4.329653 19 C 3.848961 1.499973 2.244566 2.320553 3.371617 20 C 3.187892 2.327005 3.326952 1.481489 2.248214 21 O 3.413785 2.369486 3.333356 2.356818 3.367851 22 O 4.627385 2.508496 2.912903 3.526740 4.557944 23 O 3.522756 3.533709 4.502743 2.499293 2.918008 11 12 13 14 15 11 H 0.000000 12 H 4.923101 0.000000 13 C 2.223990 3.537605 0.000000 14 H 2.497760 4.170436 1.125884 0.000000 15 H 2.627028 4.272300 1.131145 1.803366 0.000000 16 C 3.533027 2.211128 1.540301 2.200101 2.192140 17 H 4.239546 2.511876 2.198045 2.323621 2.869888 18 H 4.201596 2.561536 2.188431 2.975643 2.290149 19 C 4.456093 2.985713 4.332006 4.616469 5.386025 20 C 2.981355 4.498260 3.892200 3.956350 4.873872 21 O 4.077372 4.151076 4.661743 4.912709 5.665589 22 O 5.595303 3.161315 5.331153 5.688070 6.343766 23 O 3.165290 5.669574 4.637545 4.631570 5.493507 16 17 18 19 20 16 C 0.000000 17 H 1.123741 0.000000 18 H 1.131344 1.809259 0.000000 19 C 3.915830 4.168244 4.823713 0.000000 20 C 4.324562 4.713948 5.330511 2.271438 0.000000 21 O 4.677981 5.079598 5.607568 1.404169 1.412274 22 O 4.660535 4.864337 5.430038 1.219890 3.400415 23 O 5.331057 5.765554 6.299944 3.394936 1.220352 21 22 23 21 O 0.000000 22 O 2.231961 0.000000 23 O 2.232385 4.426980 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 -0.825715 0.810197 1.387518 2 6 0 -1.266063 1.368728 0.163843 3 6 0 -1.333043 -1.357823 0.431259 4 6 0 -0.842587 -0.597648 1.509360 5 1 0 -0.307791 1.416153 2.149580 6 1 0 -0.346215 -1.071031 2.374033 7 6 0 0.277427 0.684410 -1.044806 8 1 0 -0.061159 1.321802 -1.867736 9 6 0 0.284549 -0.714714 -1.029757 10 1 0 -0.232194 -1.397713 -1.702020 11 1 0 -1.147728 -2.445416 0.374829 12 1 0 -1.198208 2.464247 0.014852 13 6 0 -2.406508 -0.823542 -0.480228 14 1 0 -2.283332 -1.262861 -1.509520 15 1 0 -3.406561 -1.191218 -0.100494 16 6 0 -2.424105 0.714801 -0.555852 17 1 0 -2.468437 1.050373 -1.627403 18 1 0 -3.363870 1.098101 -0.055990 19 6 0 1.456774 1.119913 -0.226640 20 6 0 1.464910 -1.151409 -0.248183 21 8 0 2.122968 -0.013139 0.267394 22 8 0 1.951993 2.201135 0.045114 23 8 0 1.987746 -2.225484 0.001340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2495162 0.8527426 0.6496245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7020398174 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.016375 -0.001043 -0.001808 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.465463444273E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004316207 -0.011772928 -0.018715147 2 6 -0.011057229 -0.011682399 0.013535703 3 6 0.002575339 0.018535510 0.006926647 4 6 -0.009131107 0.006161263 -0.019044024 5 1 -0.002190467 0.000111514 -0.002947317 6 1 -0.001435690 -0.000149262 -0.003799473 7 6 0.002063538 0.008609554 0.002433159 8 1 -0.002368796 -0.000224009 -0.000179765 9 6 -0.004746411 -0.009971477 0.004820497 10 1 0.003211707 0.000401589 -0.003957191 11 1 -0.001322029 0.003112517 0.002245895 12 1 0.003627015 -0.003980114 -0.001025668 13 6 0.007466228 0.006976663 0.009828345 14 1 -0.001006614 0.001751298 0.002689176 15 1 0.004491526 0.002269402 0.000015438 16 6 0.008147702 -0.006923762 0.008625026 17 1 0.002025037 -0.001637830 0.002923936 18 1 0.002970414 -0.002150846 -0.002283249 19 6 0.001856579 0.001351336 -0.003705678 20 6 0.000654573 -0.000711934 -0.000062573 21 8 -0.000277518 -0.000141780 -0.001312601 22 8 -0.000538685 0.001883218 0.001694116 23 8 -0.000698903 -0.001817523 0.001294747 ------------------------------------------------------------------- Cartesian Forces: Max 0.019044024 RMS 0.006213364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026403396 RMS 0.004161928 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05817 -0.00123 0.00630 0.00809 0.00985 Eigenvalues --- 0.01174 0.01303 0.01788 0.02023 0.02134 Eigenvalues --- 0.02235 0.02738 0.03280 0.03398 0.03714 Eigenvalues --- 0.04113 0.04760 0.04976 0.05102 0.05465 Eigenvalues --- 0.06786 0.06957 0.07205 0.07694 0.08181 Eigenvalues --- 0.08548 0.08582 0.08669 0.09872 0.10778 Eigenvalues --- 0.11351 0.12822 0.13130 0.14842 0.15684 Eigenvalues --- 0.15831 0.20064 0.21975 0.24974 0.24979 Eigenvalues --- 0.27082 0.29445 0.30242 0.31193 0.31254 Eigenvalues --- 0.31379 0.31382 0.31437 0.32151 0.33135 Eigenvalues --- 0.33252 0.33439 0.33532 0.33864 0.33882 Eigenvalues --- 0.33922 0.34213 0.41251 0.41950 0.43543 Eigenvalues --- 0.49983 0.94927 0.95008 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.58272 0.51891 0.15213 -0.15208 -0.13609 D34 D64 D72 D33 R7 1 0.13137 -0.12744 0.12551 0.12223 -0.12120 RFO step: Lambda0=1.605094925D-04 Lambda=-7.51513425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05448609 RMS(Int)= 0.00253399 Iteration 2 RMS(Cart)= 0.00229283 RMS(Int)= 0.00080118 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00080115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67464 -0.02260 0.00000 -0.03310 -0.03303 2.64161 R2 2.67058 -0.01602 0.00000 -0.02621 -0.02627 2.64431 R3 2.08399 -0.00308 0.00000 -0.00298 -0.00298 2.08101 R4 3.92385 -0.00169 0.00000 0.13578 0.13538 4.05922 R5 2.09322 -0.00366 0.00000 -0.00825 -0.00825 2.08497 R6 2.85758 -0.01735 0.00000 -0.03522 -0.03501 2.82257 R7 2.65956 -0.02640 0.00000 -0.02255 -0.02268 2.63688 R8 4.29461 -0.00327 0.00000 -0.16920 -0.16902 4.12560 R9 2.08760 -0.00351 0.00000 -0.00363 -0.00363 2.08397 R10 2.84628 -0.01687 0.00000 -0.02450 -0.02438 2.82190 R11 2.08567 -0.00348 0.00000 -0.00417 -0.00417 2.08150 R12 2.06847 0.00066 0.00000 -0.00309 -0.00309 2.06538 R13 2.64415 0.00364 0.00000 0.01347 0.01336 2.65751 R14 2.83454 -0.00030 0.00000 -0.01864 -0.01870 2.81584 R15 2.05750 0.00097 0.00000 0.00606 0.00606 2.06356 R16 2.79961 0.00024 0.00000 0.01122 0.01142 2.81103 R17 2.12761 -0.00324 0.00000 -0.00513 -0.00513 2.12248 R18 2.13755 -0.00480 0.00000 -0.00730 -0.00730 2.13025 R19 2.91075 -0.01628 0.00000 -0.02652 -0.02609 2.88466 R20 2.12356 -0.00332 0.00000 -0.00170 -0.00170 2.12186 R21 2.13793 -0.00417 0.00000 -0.00803 -0.00803 2.12990 R22 2.65349 0.00160 0.00000 0.00847 0.00819 2.66169 R23 2.30526 0.00192 0.00000 0.00115 0.00115 2.30641 R24 2.66881 0.00118 0.00000 -0.00580 -0.00593 2.66288 R25 2.30613 0.00154 0.00000 0.00061 0.00061 2.30674 A1 2.05324 0.00241 0.00000 0.00788 0.00842 2.06167 A2 2.12554 -0.00308 0.00000 -0.01692 -0.01730 2.10824 A3 2.08681 0.00091 0.00000 0.01167 0.01140 2.09821 A4 1.71320 0.00011 0.00000 -0.01803 -0.01723 1.69597 A5 2.08004 0.00195 0.00000 0.01351 0.01034 2.09038 A6 2.07041 -0.00308 0.00000 0.02103 0.01880 2.08921 A7 1.77432 -0.00363 0.00000 -0.05335 -0.05190 1.72242 A8 1.72107 0.00274 0.00000 -0.05401 -0.05458 1.66649 A9 1.99390 0.00152 0.00000 0.03371 0.03045 2.02435 A10 1.66250 0.00100 0.00000 0.01662 0.01729 1.67979 A11 2.10882 0.00076 0.00000 -0.00809 -0.00884 2.09998 A12 2.11805 -0.00247 0.00000 -0.01758 -0.01950 2.09855 A13 1.69749 -0.00203 0.00000 0.00023 0.00027 1.69776 A14 1.58866 0.00249 0.00000 0.05881 0.05877 1.64742 A15 2.02403 0.00128 0.00000 0.00525 0.00455 2.02858 A16 2.06713 0.00252 0.00000 -0.00436 -0.00406 2.06307 A17 2.08226 0.00106 0.00000 0.01640 0.01606 2.09832 A18 2.12375 -0.00345 0.00000 -0.01508 -0.01528 2.10847 A19 1.58657 0.00101 0.00000 -0.03377 -0.03318 1.55339 A20 1.90400 -0.00327 0.00000 -0.01987 -0.02159 1.88241 A21 1.74291 0.00167 0.00000 -0.00840 -0.00752 1.73539 A22 2.20425 0.00049 0.00000 -0.00028 -0.00206 2.20219 A23 2.07627 -0.00045 0.00000 0.02772 0.02692 2.10319 A24 1.85506 0.00033 0.00000 0.01050 0.01079 1.86585 A25 1.86111 -0.00427 0.00000 0.01408 0.01326 1.87437 A26 1.45213 0.00291 0.00000 0.07159 0.07292 1.52505 A27 1.71583 0.00128 0.00000 0.02561 0.02628 1.74212 A28 2.23725 -0.00001 0.00000 -0.02442 -0.02773 2.20952 A29 1.88018 0.00037 0.00000 -0.01001 -0.01067 1.86952 A30 2.11644 -0.00040 0.00000 -0.00449 -0.00847 2.10797 A31 1.91437 0.00006 0.00000 0.00538 0.00555 1.91993 A32 1.88772 -0.00010 0.00000 -0.01054 -0.01019 1.87753 A33 1.97374 0.00059 0.00000 0.00872 0.00786 1.98160 A34 1.85126 0.00048 0.00000 0.00488 0.00476 1.85601 A35 1.92417 0.00051 0.00000 -0.00219 -0.00212 1.92206 A36 1.90818 -0.00157 0.00000 -0.00671 -0.00633 1.90185 A37 1.98207 0.00034 0.00000 -0.00091 -0.00174 1.98033 A38 1.93361 -0.00056 0.00000 -0.00740 -0.00705 1.92656 A39 1.85390 0.00051 0.00000 0.01719 0.01732 1.87123 A40 1.92358 0.00078 0.00000 -0.00330 -0.00350 1.92008 A41 1.90304 -0.00166 0.00000 0.00054 0.00112 1.90417 A42 1.86227 0.00056 0.00000 -0.00558 -0.00566 1.85661 A43 1.90779 -0.00125 0.00000 -0.00422 -0.00437 1.90342 A44 2.34343 0.00018 0.00000 0.00801 0.00802 2.35145 A45 2.03110 0.00113 0.00000 -0.00313 -0.00310 2.02800 A46 1.90314 -0.00139 0.00000 -0.00032 -0.00019 1.90295 A47 2.35838 0.00009 0.00000 -0.00539 -0.00569 2.35270 A48 2.02095 0.00132 0.00000 0.00685 0.00656 2.02751 A49 1.87638 0.00204 0.00000 0.00622 0.00600 1.88238 D1 -1.17868 -0.00330 0.00000 0.02590 0.02677 -1.15191 D2 -3.06879 0.00031 0.00000 0.09650 0.09613 -2.97265 D3 0.64538 -0.00090 0.00000 -0.04233 -0.04281 0.60257 D4 1.76146 -0.00181 0.00000 0.04225 0.04294 1.80440 D5 -0.12865 0.00180 0.00000 0.11284 0.11230 -0.01635 D6 -2.69767 0.00059 0.00000 -0.02599 -0.02664 -2.72431 D7 -0.03492 0.00029 0.00000 0.02593 0.02588 -0.00904 D8 2.95741 0.00091 0.00000 0.00217 0.00186 2.95928 D9 -2.97969 -0.00068 0.00000 0.01338 0.01324 -2.96645 D10 0.01264 -0.00006 0.00000 -0.01037 -0.01077 0.00187 D11 -2.96174 -0.00189 0.00000 -0.08806 -0.08783 -3.04957 D12 1.06662 -0.00190 0.00000 -0.06623 -0.06570 1.00092 D13 -0.87393 -0.00195 0.00000 -0.06778 -0.06764 -0.94157 D14 -0.82942 -0.00087 0.00000 -0.09567 -0.09608 -0.92551 D15 -3.08425 -0.00088 0.00000 -0.07384 -0.07396 3.12498 D16 1.25838 -0.00092 0.00000 -0.07539 -0.07589 1.18249 D17 1.21405 0.00059 0.00000 -0.09141 -0.09082 1.12323 D18 -1.04078 0.00058 0.00000 -0.06958 -0.06869 -1.10947 D19 -2.98133 0.00054 0.00000 -0.07113 -0.07063 -3.05196 D20 -0.66797 0.00179 0.00000 0.08286 0.08296 -0.58501 D21 -2.84376 0.00094 0.00000 0.09380 0.09443 -2.74933 D22 1.42351 0.00028 0.00000 0.09450 0.09506 1.51857 D23 1.15156 0.00266 0.00000 0.03534 0.03472 1.18628 D24 -1.02423 0.00181 0.00000 0.04629 0.04619 -0.97804 D25 -3.04014 0.00115 0.00000 0.04699 0.04682 -2.99332 D26 3.01906 0.00040 0.00000 -0.04321 -0.04469 2.97437 D27 0.84327 -0.00045 0.00000 -0.03227 -0.03322 0.81005 D28 -1.17264 -0.00111 0.00000 -0.03157 -0.03259 -1.20523 D29 1.10990 0.00315 0.00000 0.03794 0.03755 1.14745 D30 -1.87871 0.00210 0.00000 0.05945 0.05889 -1.81982 D31 2.88476 0.00154 0.00000 0.04690 0.04667 2.93142 D32 -0.10386 0.00049 0.00000 0.06841 0.06801 -0.03585 D33 -0.53801 -0.00007 0.00000 -0.03924 -0.03886 -0.57687 D34 2.75657 -0.00112 0.00000 -0.01773 -0.01752 2.73904 D35 -0.94833 0.00145 0.00000 -0.06032 -0.06089 -1.00922 D36 3.10275 0.00097 0.00000 -0.05637 -0.05697 3.04578 D37 0.99587 0.00116 0.00000 -0.05759 -0.05832 0.93755 D38 -3.07828 0.00083 0.00000 -0.05553 -0.05555 -3.13383 D39 0.97280 0.00036 0.00000 -0.05157 -0.05162 0.92117 D40 -1.13408 0.00054 0.00000 -0.05279 -0.05297 -1.18706 D41 1.17432 -0.00067 0.00000 -0.06974 -0.07000 1.10433 D42 -1.05779 -0.00114 0.00000 -0.06578 -0.06607 -1.12386 D43 3.11852 -0.00096 0.00000 -0.06700 -0.06742 3.05110 D44 2.62134 0.00068 0.00000 0.08479 0.08456 2.70590 D45 -1.65018 0.00122 0.00000 0.08764 0.08751 -1.56266 D46 0.46572 -0.00045 0.00000 0.07741 0.07744 0.54315 D47 0.93213 -0.00181 0.00000 0.03064 0.03109 0.96322 D48 2.94380 -0.00127 0.00000 0.03349 0.03404 2.97784 D49 -1.22349 -0.00294 0.00000 0.02327 0.02397 -1.19952 D50 -0.78849 -0.00090 0.00000 0.00078 0.00054 -0.78796 D51 1.22317 -0.00036 0.00000 0.00363 0.00349 1.22667 D52 -2.94412 -0.00203 0.00000 -0.00659 -0.00658 -2.95070 D53 -0.06284 -0.00007 0.00000 0.06740 0.06723 0.00439 D54 1.58581 0.00030 0.00000 0.16468 0.16317 1.74899 D55 -1.89030 0.00009 0.00000 0.03686 0.03656 -1.85374 D56 -1.91211 0.00109 0.00000 0.13080 0.13119 -1.78093 D57 -0.26346 0.00147 0.00000 0.22809 0.22713 -0.03633 D58 2.54361 0.00126 0.00000 0.10027 0.10052 2.64413 D59 1.80211 0.00062 0.00000 0.05444 0.05459 1.85670 D60 -2.83242 0.00100 0.00000 0.15172 0.15053 -2.68189 D61 -0.02535 0.00079 0.00000 0.02390 0.02392 -0.00143 D62 1.96508 -0.00285 0.00000 -0.02753 -0.02893 1.93614 D63 -1.22434 -0.00122 0.00000 -0.00926 -0.01007 -1.23441 D64 -2.63256 -0.00082 0.00000 -0.06518 -0.06624 -2.69880 D65 0.46121 0.00081 0.00000 -0.04691 -0.04738 0.41383 D66 -0.01358 -0.00005 0.00000 -0.00590 -0.00581 -0.01938 D67 3.08019 0.00158 0.00000 0.01237 0.01306 3.09324 D68 -1.87244 0.00269 0.00000 -0.05715 -0.05635 -1.92879 D69 1.31301 0.00223 0.00000 -0.09254 -0.09163 1.22138 D70 0.05635 -0.00134 0.00000 -0.03449 -0.03457 0.02178 D71 -3.04138 -0.00180 0.00000 -0.06988 -0.06986 -3.11123 D72 2.89126 -0.00146 0.00000 -0.15616 -0.15671 2.73455 D73 -0.20647 -0.00192 0.00000 -0.19155 -0.19200 -0.39847 D74 0.11951 -0.00012 0.00000 -0.09506 -0.09515 0.02437 D75 2.30070 0.00000 0.00000 -0.10816 -0.10849 2.19221 D76 -1.94383 0.00015 0.00000 -0.11648 -0.11667 -2.06050 D77 -2.03070 -0.00101 0.00000 -0.10670 -0.10652 -2.13722 D78 0.15048 -0.00089 0.00000 -0.11980 -0.11986 0.03062 D79 2.18914 -0.00074 0.00000 -0.12812 -0.12804 2.06110 D80 2.22381 -0.00097 0.00000 -0.10743 -0.10738 2.11643 D81 -1.87819 -0.00084 0.00000 -0.12053 -0.12073 -1.99892 D82 0.16047 -0.00070 0.00000 -0.12884 -0.12891 0.03156 D83 0.04846 -0.00071 0.00000 -0.01507 -0.01547 0.03299 D84 -3.05491 -0.00200 0.00000 -0.03003 -0.03076 -3.08567 D85 -0.06418 0.00122 0.00000 0.02985 0.03031 -0.03387 D86 3.04305 0.00156 0.00000 0.05727 0.05789 3.10094 Item Value Threshold Converged? Maximum Force 0.026403 0.000450 NO RMS Force 0.004162 0.000300 NO Maximum Displacement 0.294527 0.001800 NO RMS Displacement 0.054660 0.001200 NO Predicted change in Energy=-4.885159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912730 0.678535 1.428111 2 6 0 -1.328717 1.341955 0.270138 3 6 0 -1.330854 -1.375819 0.263797 4 6 0 -0.908989 -0.720753 1.421379 5 1 0 -0.435747 1.230092 2.253315 6 1 0 -0.430499 -1.277914 2.242286 7 6 0 0.289998 0.714259 -0.994724 8 1 0 -0.101115 1.361254 -1.784013 9 6 0 0.307589 -0.691872 -1.006619 10 1 0 -0.093343 -1.341367 -1.787549 11 1 0 -1.158945 -2.458369 0.142671 12 1 0 -1.192771 2.433582 0.185399 13 6 0 -2.397375 -0.777026 -0.592869 14 1 0 -2.297918 -1.150466 -1.647458 15 1 0 -3.389835 -1.154998 -0.214818 16 6 0 -2.408297 0.749327 -0.574999 17 1 0 -2.346525 1.146340 -1.623490 18 1 0 -3.392507 1.106251 -0.157530 19 6 0 1.440160 1.154910 -0.156102 20 6 0 1.466567 -1.122200 -0.179370 21 8 0 2.109712 0.019172 0.339565 22 8 0 1.913177 2.236774 0.152845 23 8 0 1.955693 -2.199305 0.121707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397881 0.000000 3 C 2.398087 2.717782 0.000000 4 C 1.399308 2.399227 1.395377 0.000000 5 H 1.101222 2.177820 3.398553 2.172986 0.000000 6 H 2.173273 3.399981 2.175923 1.101485 2.508035 7 C 2.705172 2.148049 2.929072 3.055222 3.367869 8 H 3.382686 2.393097 3.632816 3.906655 4.053295 9 C 3.048787 2.905866 2.183171 2.715893 3.856638 10 H 3.884825 3.600061 2.395964 3.368630 4.801898 11 H 3.398991 3.806249 1.102787 2.171839 4.310751 12 H 2.168628 1.103319 3.812709 3.399707 2.509532 13 C 2.899515 2.525251 1.493284 2.505126 3.997158 14 H 3.837071 3.290697 2.153809 3.395813 4.934650 15 H 3.492435 3.273860 2.125379 3.003383 4.528462 16 C 2.500836 1.493639 2.526006 2.897341 3.481587 17 H 3.403950 2.158709 3.309792 3.850165 4.322927 18 H 2.974305 2.120775 3.254013 3.463923 3.817059 19 C 2.876240 2.807730 3.776165 3.394858 3.054500 20 C 3.389350 3.753362 2.843639 2.892547 3.882014 21 O 3.279458 3.684748 3.713386 3.290952 3.407070 22 O 3.469894 3.365165 4.856632 4.280276 3.307994 23 O 4.268080 4.832174 3.391122 3.475870 4.692921 6 7 8 9 10 6 H 0.000000 7 C 3.868604 0.000000 8 H 4.825431 1.092954 0.000000 9 C 3.382839 1.406292 2.233094 0.000000 10 H 4.044413 2.236319 2.702634 1.091991 0.000000 11 H 2.516444 3.668606 4.406885 2.567509 2.471629 12 H 4.311270 2.558782 2.494030 3.666122 4.399035 13 C 3.486774 3.099579 3.356170 2.737750 2.655994 14 H 4.316666 3.255851 3.339659 2.722067 2.217254 15 H 3.848394 4.200422 4.428270 3.809512 3.657195 16 C 3.994807 2.730969 2.675679 3.104736 3.346683 17 H 4.948978 2.744684 2.261376 3.286925 3.360421 18 H 4.496315 3.796761 3.680182 4.200585 4.419534 19 C 3.894902 1.490079 2.251267 2.327380 3.353305 20 C 3.080182 2.328454 3.346648 1.487532 2.251132 21 O 3.428622 2.361109 3.346420 2.359118 3.350990 22 O 4.712919 2.503932 2.928366 3.535426 4.538100 23 O 3.322609 3.536922 4.532087 2.502343 2.929141 11 12 13 14 15 11 H 0.000000 12 H 4.892255 0.000000 13 C 2.213966 3.516358 0.000000 14 H 2.492476 4.174460 1.123169 0.000000 15 H 2.608342 4.226721 1.127281 1.801323 0.000000 16 C 3.516425 2.211882 1.526496 2.184391 2.172464 17 H 4.186120 2.502043 2.182682 2.297445 2.892924 18 H 4.217279 2.591958 2.174060 2.917325 2.261976 19 C 4.460986 2.946855 4.318544 4.638117 5.354249 20 C 2.963507 4.455191 3.901305 4.040721 4.856642 21 O 4.106226 4.093842 4.670888 4.974285 5.650755 22 O 5.610918 3.112347 5.312244 5.696297 6.305650 23 O 3.125463 5.601833 4.634944 4.724745 5.456968 16 17 18 19 20 16 C 0.000000 17 H 1.122839 0.000000 18 H 1.127097 1.801312 0.000000 19 C 3.892376 4.061070 4.832913 0.000000 20 C 4.321308 4.665986 5.345753 2.277382 0.000000 21 O 4.667114 4.998214 5.630565 1.408505 1.409133 22 O 4.627892 4.742306 5.433664 1.220501 3.404781 23 O 5.312649 5.722598 6.293483 3.404954 1.220675 21 22 23 21 O 0.000000 22 O 2.234111 0.000000 23 O 2.234463 4.436392 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 -0.832743 0.696292 1.437685 2 6 0 -1.284548 1.358080 0.292267 3 6 0 -1.318313 -1.359474 0.302402 4 6 0 -0.845422 -0.702958 1.439256 5 1 0 -0.318546 1.246802 2.240948 6 1 0 -0.342687 -1.261114 2.244854 7 6 0 0.277801 0.704315 -1.029010 8 1 0 -0.135392 1.351446 -1.806855 9 6 0 0.278688 -0.701970 -1.033080 10 1 0 -0.158975 -1.351057 -1.794383 11 1 0 -1.163624 -2.444632 0.181401 12 1 0 -1.139306 2.447541 0.195873 13 6 0 -2.409491 -0.752967 -0.516975 14 1 0 -2.354320 -1.133442 -1.572297 15 1 0 -3.391239 -1.117113 -0.099444 16 6 0 -2.402099 0.773484 -0.507911 17 1 0 -2.375454 1.163875 -1.560362 18 1 0 -3.365624 1.144295 -0.055734 19 6 0 1.463878 1.136079 -0.237091 20 6 0 1.463083 -1.141278 -0.247607 21 8 0 2.138538 -0.004672 0.239779 22 8 0 1.960707 2.214011 0.047243 23 8 0 1.950775 -2.222366 0.041275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567511 0.8581327 0.6513055 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 468.5665759743 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.017263 0.000398 0.002030 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512860103562E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549324 -0.000014915 -0.004796266 2 6 -0.002288485 -0.002226234 0.004172552 3 6 0.000099760 0.003302761 0.001617757 4 6 -0.001512941 -0.000288362 -0.003983169 5 1 -0.000700180 -0.000088458 -0.000418486 6 1 -0.000559696 0.000193076 -0.000591694 7 6 0.000185440 0.000794176 0.000099365 8 1 -0.000247351 0.000129618 -0.000068883 9 6 -0.000672558 -0.001094354 -0.000033516 10 1 0.000558613 0.000086145 -0.000762023 11 1 -0.000571203 0.000539486 0.000869562 12 1 0.000656825 -0.000812986 -0.000332254 13 6 0.001223051 0.001194284 0.001918016 14 1 0.000043973 0.000561566 0.000586222 15 1 0.000947271 0.000257697 -0.000087864 16 6 0.001435182 -0.001740711 0.001372428 17 1 0.000577217 -0.000349371 0.000710010 18 1 0.000516468 -0.000489965 -0.000311916 19 6 0.001384315 0.000549547 -0.000981643 20 6 -0.000288972 -0.000842216 0.000954507 21 8 0.000390932 0.000142284 -0.000680737 22 8 -0.000567434 0.000301955 0.000710088 23 8 -0.000060901 -0.000105024 0.000037944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004796266 RMS 0.001280669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005443736 RMS 0.000831070 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08136 -0.00019 0.00510 0.00749 0.00999 Eigenvalues --- 0.01148 0.01321 0.01840 0.02022 0.02115 Eigenvalues --- 0.02228 0.02831 0.03063 0.03485 0.03700 Eigenvalues --- 0.04116 0.04859 0.04923 0.05076 0.05443 Eigenvalues --- 0.06985 0.07035 0.07358 0.07511 0.08177 Eigenvalues --- 0.08601 0.08648 0.08680 0.09825 0.10781 Eigenvalues --- 0.11346 0.12903 0.12975 0.14825 0.15718 Eigenvalues --- 0.15776 0.20102 0.21947 0.24991 0.25001 Eigenvalues --- 0.27289 0.29443 0.30219 0.31193 0.31264 Eigenvalues --- 0.31381 0.31393 0.31459 0.32167 0.33135 Eigenvalues --- 0.33241 0.33437 0.33538 0.33866 0.33882 Eigenvalues --- 0.33931 0.34174 0.41423 0.43557 0.47513 Eigenvalues --- 0.53271 0.94930 0.95008 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D60 D58 1 0.54298 0.51146 -0.18090 -0.16247 0.14377 D6 D73 R1 R7 D72 1 -0.14258 0.13954 -0.13877 -0.13672 0.13613 RFO step: Lambda0=4.334146128D-05 Lambda=-4.28689902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07565286 RMS(Int)= 0.00367017 Iteration 2 RMS(Cart)= 0.00509124 RMS(Int)= 0.00117078 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00117077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64161 -0.00544 0.00000 -0.03079 -0.03090 2.61072 R2 2.64431 -0.00171 0.00000 -0.01855 -0.01779 2.62652 R3 2.08101 -0.00066 0.00000 -0.00339 -0.00339 2.07762 R4 4.05922 0.00033 0.00000 0.05965 0.05967 4.11890 R5 2.08497 -0.00070 0.00000 -0.00493 -0.00493 2.08004 R6 2.82257 -0.00308 0.00000 -0.01106 -0.01096 2.81161 R7 2.63688 -0.00528 0.00000 -0.01026 -0.00943 2.62745 R8 4.12560 0.00012 0.00000 -0.22804 -0.22822 3.89738 R9 2.08397 -0.00071 0.00000 0.00168 0.00168 2.08565 R10 2.82190 -0.00346 0.00000 -0.01020 -0.01064 2.81126 R11 2.08150 -0.00078 0.00000 -0.00384 -0.00384 2.07766 R12 2.06538 0.00021 0.00000 -0.00130 -0.00130 2.06408 R13 2.65751 0.00049 0.00000 0.02666 0.02535 2.68286 R14 2.81584 0.00048 0.00000 -0.00023 0.00032 2.81616 R15 2.06356 0.00029 0.00000 0.00940 0.00940 2.07297 R16 2.81103 0.00041 0.00000 0.01286 0.01183 2.82286 R17 2.12248 -0.00073 0.00000 -0.00228 -0.00228 2.12020 R18 2.13025 -0.00095 0.00000 -0.00737 -0.00737 2.12288 R19 2.88466 -0.00322 0.00000 -0.01895 -0.01937 2.86529 R20 2.12186 -0.00075 0.00000 -0.00405 -0.00405 2.11781 R21 2.12990 -0.00072 0.00000 -0.00297 -0.00297 2.12693 R22 2.66169 0.00032 0.00000 0.00624 0.00743 2.66912 R23 2.30641 0.00023 0.00000 0.00194 0.00194 2.30835 R24 2.66288 0.00051 0.00000 0.00036 0.00058 2.66346 R25 2.30674 0.00008 0.00000 0.00116 0.00116 2.30790 A1 2.06167 0.00044 0.00000 -0.00457 -0.00510 2.05657 A2 2.10824 -0.00043 0.00000 -0.00634 -0.00615 2.10209 A3 2.09821 0.00007 0.00000 0.00906 0.00922 2.10743 A4 1.69597 0.00021 0.00000 -0.04347 -0.04469 1.65128 A5 2.09038 0.00033 0.00000 0.01588 0.01564 2.10602 A6 2.08921 -0.00059 0.00000 0.00259 0.00198 2.09119 A7 1.72242 -0.00065 0.00000 -0.00710 -0.00604 1.71638 A8 1.66649 0.00019 0.00000 -0.00580 -0.00556 1.66093 A9 2.02435 0.00036 0.00000 0.00552 0.00459 2.02894 A10 1.67979 0.00028 0.00000 0.05478 0.05434 1.73413 A11 2.09998 0.00013 0.00000 -0.02389 -0.02635 2.07363 A12 2.09855 -0.00052 0.00000 -0.01184 -0.01265 2.08590 A13 1.69776 -0.00020 0.00000 0.03420 0.03558 1.73335 A14 1.64742 0.00032 0.00000 0.00400 0.00359 1.65101 A15 2.02858 0.00024 0.00000 0.00242 0.00083 2.02941 A16 2.06307 0.00041 0.00000 0.00883 0.00920 2.07227 A17 2.09832 0.00006 0.00000 0.00576 0.00540 2.10372 A18 2.10847 -0.00042 0.00000 -0.01501 -0.01511 2.09335 A19 1.55339 0.00019 0.00000 -0.00737 -0.00667 1.54671 A20 1.88241 -0.00067 0.00000 -0.01845 -0.02109 1.86132 A21 1.73539 0.00040 0.00000 0.01803 0.01973 1.75512 A22 2.20219 0.00012 0.00000 0.00894 0.00976 2.21195 A23 2.10319 -0.00020 0.00000 -0.00159 -0.00178 2.10140 A24 1.86585 0.00013 0.00000 -0.00250 -0.00296 1.86290 A25 1.87437 -0.00072 0.00000 0.01833 0.01589 1.89026 A26 1.52505 0.00047 0.00000 0.02150 0.02290 1.54795 A27 1.74212 0.00020 0.00000 -0.00264 -0.00155 1.74056 A28 2.20952 0.00004 0.00000 -0.01857 -0.01833 2.19119 A29 1.86952 0.00008 0.00000 -0.00342 -0.00421 1.86530 A30 2.10797 -0.00012 0.00000 0.00409 0.00390 2.11186 A31 1.91993 -0.00006 0.00000 -0.00719 -0.00778 1.91215 A32 1.87753 -0.00005 0.00000 0.02301 0.02317 1.90070 A33 1.98160 0.00016 0.00000 -0.01281 -0.01300 1.96861 A34 1.85601 0.00015 0.00000 -0.00546 -0.00527 1.85074 A35 1.92206 0.00007 0.00000 -0.01662 -0.01699 1.90507 A36 1.90185 -0.00027 0.00000 0.02090 0.02101 1.92286 A37 1.98033 0.00024 0.00000 0.01282 0.01349 1.99382 A38 1.92656 -0.00026 0.00000 -0.00502 -0.00501 1.92155 A39 1.87123 0.00008 0.00000 -0.00310 -0.00353 1.86769 A40 1.92008 0.00016 0.00000 -0.00422 -0.00482 1.91526 A41 1.90417 -0.00043 0.00000 -0.00157 -0.00135 1.90281 A42 1.85661 0.00021 0.00000 0.00042 0.00051 1.85712 A43 1.90342 -0.00030 0.00000 0.00301 -0.00163 1.90179 A44 2.35145 -0.00003 0.00000 -0.00355 -0.01048 2.34097 A45 2.02800 0.00035 0.00000 -0.00427 -0.01107 2.01693 A46 1.90295 -0.00029 0.00000 -0.00186 -0.00403 1.89892 A47 2.35270 0.00006 0.00000 -0.00130 -0.00196 2.35074 A48 2.02751 0.00023 0.00000 0.00255 0.00193 2.02944 A49 1.88238 0.00040 0.00000 0.00596 0.00760 1.88998 D1 -1.15191 -0.00057 0.00000 0.00796 0.00871 -1.14320 D2 -2.97265 -0.00002 0.00000 0.03905 0.03988 -2.93277 D3 0.60257 -0.00036 0.00000 -0.02449 -0.02409 0.57848 D4 1.80440 -0.00010 0.00000 -0.00226 -0.00213 1.80227 D5 -0.01635 0.00046 0.00000 0.02884 0.02905 0.01270 D6 -2.72431 0.00011 0.00000 -0.03471 -0.03493 -2.75924 D7 -0.00904 0.00013 0.00000 0.02782 0.02749 0.01844 D8 2.95928 0.00039 0.00000 0.02362 0.02265 2.98193 D9 -2.96645 -0.00029 0.00000 0.03966 0.04006 -2.92639 D10 0.00187 -0.00003 0.00000 0.03546 0.03522 0.03709 D11 -3.04957 -0.00026 0.00000 0.10000 0.09959 -2.94998 D12 1.00092 -0.00030 0.00000 0.09751 0.09624 1.09715 D13 -0.94157 -0.00040 0.00000 0.09845 0.09807 -0.84350 D14 -0.92551 -0.00002 0.00000 0.10361 0.10373 -0.82178 D15 3.12498 -0.00007 0.00000 0.10112 0.10038 -3.05783 D16 1.18249 -0.00016 0.00000 0.10206 0.10221 1.28470 D17 1.12323 0.00026 0.00000 0.10667 0.10613 1.22936 D18 -1.10947 0.00022 0.00000 0.10419 0.10278 -1.00669 D19 -3.05196 0.00012 0.00000 0.10513 0.10462 -2.94734 D20 -0.58501 0.00037 0.00000 0.02141 0.02134 -0.56367 D21 -2.74933 0.00019 0.00000 0.02136 0.02161 -2.72773 D22 1.51857 0.00003 0.00000 0.02521 0.02554 1.54411 D23 1.18628 0.00061 0.00000 -0.03243 -0.03380 1.15248 D24 -0.97804 0.00042 0.00000 -0.03248 -0.03353 -1.01158 D25 -2.99332 0.00026 0.00000 -0.02863 -0.02960 -3.02292 D26 2.97437 0.00004 0.00000 -0.04235 -0.04261 2.93176 D27 0.81005 -0.00014 0.00000 -0.04239 -0.04234 0.76771 D28 -1.20523 -0.00031 0.00000 -0.03855 -0.03841 -1.24364 D29 1.14745 0.00046 0.00000 0.00009 -0.00129 1.14616 D30 -1.81982 0.00014 0.00000 0.00214 0.00141 -1.81840 D31 2.93142 0.00043 0.00000 0.06891 0.06707 2.99849 D32 -0.03585 0.00012 0.00000 0.07096 0.06977 0.03392 D33 -0.57687 0.00002 0.00000 -0.03547 -0.03548 -0.61235 D34 2.73904 -0.00030 0.00000 -0.03342 -0.03277 2.70627 D35 -1.00922 0.00038 0.00000 0.10670 0.10767 -0.90155 D36 3.04578 0.00030 0.00000 0.11534 0.11537 -3.12204 D37 0.93755 0.00033 0.00000 0.10758 0.10737 1.04492 D38 -3.13383 0.00022 0.00000 0.11227 0.11234 -3.02149 D39 0.92117 0.00014 0.00000 0.12090 0.12003 1.04120 D40 -1.18706 0.00017 0.00000 0.11314 0.11204 -1.07502 D41 1.10433 -0.00006 0.00000 0.10387 0.10491 1.20924 D42 -1.12386 -0.00014 0.00000 0.11251 0.11261 -1.01125 D43 3.05110 -0.00011 0.00000 0.10474 0.10461 -3.12747 D44 2.70590 -0.00001 0.00000 -0.00605 -0.00641 2.69949 D45 -1.56266 0.00011 0.00000 -0.00355 -0.00399 -1.56666 D46 0.54315 -0.00016 0.00000 0.03068 0.03053 0.57369 D47 0.96322 -0.00044 0.00000 -0.07050 -0.06965 0.89357 D48 2.97784 -0.00032 0.00000 -0.06801 -0.06724 2.91061 D49 -1.19952 -0.00059 0.00000 -0.03377 -0.03271 -1.23224 D50 -0.78796 -0.00042 0.00000 -0.11152 -0.11186 -0.89982 D51 1.22667 -0.00030 0.00000 -0.10903 -0.10945 1.11722 D52 -2.95070 -0.00058 0.00000 -0.07479 -0.07492 -3.02562 D53 0.00439 -0.00001 0.00000 -0.10932 -0.11010 -0.10571 D54 1.74899 0.00005 0.00000 -0.07435 -0.07561 1.67337 D55 -1.85374 0.00002 0.00000 -0.11250 -0.11314 -1.96687 D56 -1.78093 0.00023 0.00000 -0.08878 -0.08856 -1.86948 D57 -0.03633 0.00029 0.00000 -0.05381 -0.05407 -0.09040 D58 2.64413 0.00027 0.00000 -0.09196 -0.09159 2.55254 D59 1.85670 0.00021 0.00000 -0.09760 -0.09774 1.75896 D60 -2.68189 0.00027 0.00000 -0.06264 -0.06325 -2.74514 D61 -0.00143 0.00024 0.00000 -0.10078 -0.10078 -0.10220 D62 1.93614 -0.00051 0.00000 0.09283 0.09052 2.02666 D63 -1.23441 0.00000 0.00000 -0.12909 -0.13039 -1.36480 D64 -2.69880 -0.00010 0.00000 0.09469 0.09415 -2.60465 D65 0.41383 0.00041 0.00000 -0.12723 -0.12676 0.28707 D66 -0.01938 0.00002 0.00000 0.10653 0.10661 0.08723 D67 3.09324 0.00054 0.00000 -0.11539 -0.11429 2.97895 D68 -1.92879 0.00024 0.00000 0.04612 0.04819 -1.88060 D69 1.22138 0.00047 0.00000 0.14220 0.14389 1.36527 D70 0.02178 -0.00044 0.00000 0.06401 0.06360 0.08538 D71 -3.11123 -0.00020 0.00000 0.16009 0.15930 -2.95194 D72 2.73455 -0.00041 0.00000 0.02149 0.02121 2.75576 D73 -0.39847 -0.00018 0.00000 0.11757 0.11691 -0.28156 D74 0.02437 -0.00007 0.00000 -0.02827 -0.02857 -0.00421 D75 2.19221 -0.00012 0.00000 -0.02870 -0.02899 2.16322 D76 -2.06050 -0.00002 0.00000 -0.03149 -0.03187 -2.09237 D77 -2.13722 -0.00016 0.00000 0.00338 0.00322 -2.13400 D78 0.03062 -0.00020 0.00000 0.00294 0.00280 0.03342 D79 2.06110 -0.00011 0.00000 0.00016 -0.00008 2.06102 D80 2.11643 -0.00021 0.00000 0.00725 0.00726 2.12369 D81 -1.99892 -0.00026 0.00000 0.00681 0.00684 -1.99207 D82 0.03156 -0.00016 0.00000 0.00402 0.00396 0.03553 D83 0.03299 -0.00029 0.00000 -0.06595 -0.06663 -0.03364 D84 -3.08567 -0.00069 0.00000 0.10977 0.10849 -2.97719 D85 -0.03387 0.00044 0.00000 0.00309 0.00334 -0.03054 D86 3.10094 0.00026 0.00000 -0.07288 -0.07251 3.02843 Item Value Threshold Converged? Maximum Force 0.005444 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.423003 0.001800 NO RMS Displacement 0.075927 0.001200 NO Predicted change in Energy=-2.133139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953403 0.750580 1.418811 2 6 0 -1.395686 1.375368 0.268744 3 6 0 -1.257580 -1.324497 0.267957 4 6 0 -0.893734 -0.638033 1.421019 5 1 0 -0.489497 1.334398 2.226705 6 1 0 -0.411000 -1.175069 2.250086 7 6 0 0.297377 0.730643 -0.943129 8 1 0 -0.030681 1.422402 -1.722163 9 6 0 0.247028 -0.687379 -0.990513 10 1 0 -0.206000 -1.282979 -1.792612 11 1 0 -1.082145 -2.413058 0.219322 12 1 0 -1.279386 2.462336 0.140144 13 6 0 -2.356989 -0.795903 -0.583517 14 1 0 -2.222099 -1.156086 -1.637496 15 1 0 -3.331437 -1.228778 -0.229884 16 6 0 -2.425960 0.718771 -0.580419 17 1 0 -2.360649 1.102733 -1.631261 18 1 0 -3.430405 1.039475 -0.186659 19 6 0 1.429797 1.090021 -0.043509 20 6 0 1.435453 -1.188865 -0.237141 21 8 0 2.105670 -0.090212 0.337570 22 8 0 1.998613 2.135394 0.231752 23 8 0 1.969443 -2.278897 -0.102137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381532 0.000000 3 C 2.392266 2.703395 0.000000 4 C 1.389896 2.373495 1.390385 0.000000 5 H 1.099429 2.157886 3.390630 2.168645 0.000000 6 H 2.166413 3.376397 2.160524 1.099451 2.510803 7 C 2.672754 2.179626 2.847494 2.980137 3.321377 8 H 3.341927 2.414365 3.607120 3.856144 3.976407 9 C 3.051819 2.922184 2.062404 2.668194 3.870470 10 H 3.873914 3.568101 2.313761 3.349083 4.804783 11 H 3.385846 3.801700 1.103679 2.151811 4.292347 12 H 2.161334 1.100710 3.789052 3.376634 2.499981 13 C 2.893265 2.522869 1.487655 2.486805 3.990370 14 H 3.819160 3.274900 2.142291 3.374530 4.912889 15 H 3.505867 3.282886 2.134922 3.002808 4.547673 16 C 2.483216 1.487838 2.501959 2.862584 3.465376 17 H 3.377468 2.148371 3.273414 3.807692 4.294040 18 H 2.965895 2.111941 3.242870 3.439965 3.815788 19 C 2.816601 2.856970 3.626142 3.244967 2.982831 20 C 3.494318 3.853123 2.743346 2.911704 4.017813 21 O 3.351707 3.796334 3.583261 3.235799 3.511871 22 O 3.470046 3.478545 4.751311 4.179944 3.288180 23 O 4.475940 4.981495 3.385488 3.634587 4.952352 6 7 8 9 10 6 H 0.000000 7 C 3.785520 0.000000 8 H 4.761330 1.092266 0.000000 9 C 3.342503 1.419706 2.250247 0.000000 10 H 4.049331 2.242695 2.711971 1.096968 0.000000 11 H 2.471246 3.624531 4.425572 2.491660 2.468316 12 H 4.293794 2.580392 2.471621 3.678182 4.349147 13 C 3.458315 3.083070 3.410146 2.637864 2.515135 14 H 4.288792 3.223299 3.384979 2.595162 2.026035 15 H 3.831722 4.185253 4.488947 3.698254 3.494769 16 C 3.957077 2.747411 2.745184 3.047999 3.225622 17 H 4.904526 2.770754 2.353551 3.227234 3.218721 18 H 4.467520 3.816279 3.750004 4.141463 4.285984 19 C 3.712108 1.490250 2.249745 2.335574 3.371398 20 C 3.097721 2.340544 3.342687 1.493791 2.263342 21 O 3.341895 2.363031 3.330840 2.361135 3.362170 22 O 4.564984 2.499575 2.905886 3.539778 4.543527 23 O 3.523904 3.544066 4.508281 2.507759 2.929524 11 12 13 14 15 11 H 0.000000 12 H 4.880024 0.000000 13 C 2.210196 3.507282 0.000000 14 H 2.515402 4.140253 1.121963 0.000000 15 H 2.581399 4.239358 1.123382 1.793679 0.000000 16 C 3.500540 2.207683 1.516246 2.161958 2.176169 17 H 4.173730 2.481032 2.168548 2.263074 2.888292 18 H 4.195132 2.599657 2.162945 2.895759 2.270823 19 C 4.318621 3.042474 4.264746 4.574073 5.299143 20 C 2.836424 4.565519 3.828447 3.916600 4.767062 21 O 3.946107 4.244182 4.611043 4.875096 5.583948 22 O 5.493600 3.295537 5.313044 5.669422 6.319826 23 O 3.071404 5.752641 4.598805 4.602940 5.405405 16 17 18 19 20 16 C 0.000000 17 H 1.120697 0.000000 18 H 1.125525 1.798681 0.000000 19 C 3.910622 4.109574 4.862572 0.000000 20 C 4.320581 4.648159 5.352066 2.287104 0.000000 21 O 4.693914 5.024681 5.674428 1.412435 1.409441 22 O 4.716280 4.851842 5.554308 1.221526 3.404073 23 O 5.341754 5.702924 6.338540 3.412369 1.221286 21 22 23 21 O 0.000000 22 O 2.230690 0.000000 23 O 2.236569 4.426996 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 -0.936949 0.846435 1.358502 2 6 0 -1.441791 1.341053 0.171439 3 6 0 -1.165741 -1.337644 0.409614 4 6 0 -0.806242 -0.531602 1.483963 5 1 0 -0.481705 1.523616 2.095335 6 1 0 -0.274251 -0.966384 2.342300 7 6 0 0.248421 0.670893 -1.030577 8 1 0 -0.135711 1.271650 -1.857970 9 6 0 0.269450 -0.746273 -0.948332 10 1 0 -0.174174 -1.434114 -1.678681 11 1 0 -0.936205 -2.416288 0.453742 12 1 0 -1.384827 2.416025 -0.058240 13 6 0 -2.313546 -0.943218 -0.450670 14 1 0 -2.189152 -1.391472 -1.471647 15 1 0 -3.254567 -1.388624 -0.028675 16 6 0 -2.459849 0.560236 -0.581917 17 1 0 -2.442921 0.849032 -1.664632 18 1 0 -3.468296 0.866571 -0.186947 19 6 0 1.385041 1.165668 -0.203451 20 6 0 1.502063 -1.118407 -0.190973 21 8 0 2.130568 0.059481 0.260784 22 8 0 1.906887 2.258213 -0.041748 23 8 0 2.094627 -2.164302 0.024692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699889 0.8577193 0.6492762 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 469.2986427178 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 0.031996 0.001411 -0.024403 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470999089181E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007304337 -0.004974841 0.013258624 2 6 0.001663897 0.005660300 -0.018806073 3 6 -0.000118581 -0.008120467 -0.007499018 4 6 0.003699794 0.001507164 0.014234423 5 1 -0.000767742 0.000103112 0.002487009 6 1 0.000287693 -0.000124232 0.001906129 7 6 -0.008942248 -0.001500888 0.012006767 8 1 0.000048605 -0.000877974 0.000021632 9 6 -0.001880871 0.000216803 0.004444764 10 1 0.007325151 0.001377993 -0.003174395 11 1 -0.000356754 -0.000896071 -0.000979258 12 1 -0.000355165 0.001325297 0.000327097 13 6 -0.003083037 -0.001714782 -0.003401133 14 1 -0.002166474 -0.001573520 -0.001670234 15 1 -0.000527117 0.000522455 0.001758666 16 6 -0.005414644 0.004946081 -0.000865594 17 1 0.000593086 0.000923131 -0.001249647 18 1 -0.001254447 0.000405382 0.000013462 19 6 0.014273344 -0.002052189 -0.021658452 20 6 0.003539683 0.004323482 -0.006168190 21 8 -0.004951089 -0.000981773 0.004772137 22 8 -0.005453904 -0.000081293 0.007411303 23 8 -0.003463516 0.001586831 0.002829980 ------------------------------------------------------------------- Cartesian Forces: Max 0.021658452 RMS 0.005788622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018729205 RMS 0.002555729 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 --- -0.08280 0.00144 0.00510 0.00929 0.01018 Eigenvalues --- 0.01292 0.01820 0.02022 0.02039 0.02135 Eigenvalues --- 0.02248 0.02898 0.03062 0.03644 0.03730 Eigenvalues --- 0.04145 0.04880 0.05061 0.05091 0.05415 Eigenvalues --- 0.06930 0.06999 0.07346 0.07473 0.08189 Eigenvalues --- 0.08493 0.08656 0.08739 0.09733 0.10745 Eigenvalues --- 0.11243 0.12793 0.13207 0.14820 0.15704 Eigenvalues --- 0.15771 0.20098 0.21907 0.24267 0.24869 Eigenvalues --- 0.27231 0.29419 0.30143 0.31193 0.31265 Eigenvalues --- 0.31381 0.31388 0.31460 0.32159 0.33137 Eigenvalues --- 0.33249 0.33437 0.33542 0.33866 0.33882 Eigenvalues --- 0.33929 0.34168 0.41421 0.43577 0.47958 Eigenvalues --- 0.53853 0.94931 0.95018 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 D60 1 0.54119 0.52458 0.15872 -0.15781 -0.14800 R7 D6 R1 R13 D64 1 -0.13823 -0.13577 -0.13508 -0.13459 -0.13402 RFO step: Lambda0=7.570124547D-04 Lambda=-7.28331018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03360240 RMS(Int)= 0.00138681 Iteration 2 RMS(Cart)= 0.00109799 RMS(Int)= 0.00081387 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00081387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.01873 0.00000 0.02436 0.02432 2.63503 R2 2.62652 0.00093 0.00000 0.01091 0.01114 2.63767 R3 2.07762 0.00156 0.00000 0.00297 0.00297 2.08059 R4 4.11890 -0.00259 0.00000 -0.00002 0.00006 4.11896 R5 2.08004 0.00123 0.00000 0.00232 0.00232 2.08236 R6 2.81161 0.00424 0.00000 0.00489 0.00490 2.81651 R7 2.62745 0.01466 0.00000 0.00995 0.01021 2.63765 R8 3.89738 0.00427 0.00000 0.16332 0.16323 4.06061 R9 2.08565 0.00087 0.00000 -0.00220 -0.00220 2.08345 R10 2.81126 0.00831 0.00000 0.00625 0.00607 2.81733 R11 2.07766 0.00162 0.00000 0.00303 0.00303 2.08069 R12 2.06408 -0.00059 0.00000 -0.00075 -0.00075 2.06333 R13 2.68286 -0.00165 0.00000 -0.02143 -0.02161 2.66124 R14 2.81616 -0.00206 0.00000 -0.00423 -0.00356 2.81260 R15 2.07297 -0.00145 0.00000 -0.00799 -0.00799 2.06497 R16 2.82286 -0.00379 0.00000 -0.01114 -0.01189 2.81096 R17 2.12020 0.00181 0.00000 0.00267 0.00267 2.12288 R18 2.12288 0.00081 0.00000 0.00322 0.00322 2.12611 R19 2.86529 0.00592 0.00000 0.01153 0.01132 2.87661 R20 2.11781 0.00152 0.00000 0.00309 0.00309 2.12090 R21 2.12693 0.00124 0.00000 0.00201 0.00201 2.12894 R22 2.66912 -0.00164 0.00000 -0.00583 -0.00528 2.66384 R23 2.30835 -0.00094 0.00000 -0.00114 -0.00114 2.30721 R24 2.66346 -0.00240 0.00000 -0.00244 -0.00277 2.66069 R25 2.30790 -0.00262 0.00000 -0.00163 -0.00163 2.30627 A1 2.05657 -0.00067 0.00000 0.00206 0.00185 2.05842 A2 2.10209 0.00146 0.00000 0.00586 0.00589 2.10798 A3 2.10743 -0.00073 0.00000 -0.00504 -0.00500 2.10243 A4 1.65128 -0.00071 0.00000 0.01170 0.01140 1.66268 A5 2.10602 -0.00065 0.00000 -0.00202 -0.00179 2.10422 A6 2.09119 0.00107 0.00000 0.00335 0.00325 2.09444 A7 1.71638 0.00052 0.00000 -0.01202 -0.01198 1.70440 A8 1.66093 0.00138 0.00000 0.00689 0.00713 1.66807 A9 2.02894 -0.00081 0.00000 -0.00371 -0.00388 2.02506 A10 1.73413 -0.00046 0.00000 -0.02660 -0.02666 1.70747 A11 2.07363 -0.00123 0.00000 0.00757 0.00714 2.08077 A12 2.08590 0.00117 0.00000 0.00803 0.00788 2.09378 A13 1.73335 0.00146 0.00000 -0.00979 -0.00962 1.72372 A14 1.65101 -0.00042 0.00000 -0.00294 -0.00292 1.64809 A15 2.02941 -0.00017 0.00000 0.00255 0.00224 2.03165 A16 2.07227 -0.00236 0.00000 -0.00545 -0.00532 2.06695 A17 2.10372 0.00015 0.00000 -0.00390 -0.00399 2.09973 A18 2.09335 0.00214 0.00000 0.00961 0.00956 2.10291 A19 1.54671 -0.00125 0.00000 -0.01156 -0.01152 1.53519 A20 1.86132 0.00251 0.00000 0.01524 0.01493 1.87625 A21 1.75512 0.00083 0.00000 -0.00237 -0.00235 1.75277 A22 2.21195 -0.00027 0.00000 -0.00010 -0.00001 2.21194 A23 2.10140 0.00001 0.00000 -0.00166 -0.00194 2.09947 A24 1.86290 -0.00066 0.00000 0.00139 0.00166 1.86456 A25 1.89026 0.00033 0.00000 -0.01422 -0.01442 1.87584 A26 1.54795 0.00203 0.00000 0.00711 0.00736 1.55531 A27 1.74056 -0.00135 0.00000 -0.01153 -0.01153 1.72903 A28 2.19119 -0.00108 0.00000 0.00688 0.00703 2.19823 A29 1.86530 0.00040 0.00000 0.00373 0.00341 1.86871 A30 2.11186 0.00004 0.00000 -0.00221 -0.00223 2.10963 A31 1.91215 0.00086 0.00000 0.01042 0.01026 1.92241 A32 1.90070 -0.00077 0.00000 -0.01562 -0.01557 1.88513 A33 1.96861 0.00044 0.00000 0.00634 0.00627 1.97488 A34 1.85074 -0.00016 0.00000 0.00188 0.00196 1.85270 A35 1.90507 -0.00096 0.00000 0.00649 0.00635 1.91142 A36 1.92286 0.00057 0.00000 -0.00969 -0.00972 1.91314 A37 1.99382 -0.00089 0.00000 -0.00515 -0.00490 1.98892 A38 1.92155 -0.00002 0.00000 -0.00176 -0.00178 1.91978 A39 1.86769 0.00031 0.00000 0.00349 0.00336 1.87106 A40 1.91526 -0.00001 0.00000 0.00381 0.00364 1.91890 A41 1.90281 0.00086 0.00000 -0.00067 -0.00065 1.90216 A42 1.85712 -0.00018 0.00000 0.00064 0.00067 1.85779 A43 1.90179 0.00055 0.00000 0.00610 0.00226 1.90405 A44 2.34097 0.00172 0.00000 0.01882 0.01242 2.35339 A45 2.01693 -0.00088 0.00000 0.01460 0.00819 2.02511 A46 1.89892 0.00074 0.00000 0.00436 0.00302 1.90195 A47 2.35074 -0.00025 0.00000 0.00187 0.00116 2.35190 A48 2.02944 -0.00032 0.00000 0.00048 -0.00023 2.02921 A49 1.88998 -0.00076 0.00000 -0.00932 -0.00812 1.88186 D1 -1.14320 0.00004 0.00000 -0.01613 -0.01628 -1.15947 D2 -2.93277 0.00001 0.00000 -0.00881 -0.00884 -2.94161 D3 0.57848 0.00140 0.00000 -0.00062 -0.00057 0.57791 D4 1.80227 0.00035 0.00000 -0.00043 -0.00055 1.80171 D5 0.01270 0.00032 0.00000 0.00689 0.00688 0.01958 D6 -2.75924 0.00171 0.00000 0.01508 0.01515 -2.74409 D7 0.01844 0.00025 0.00000 -0.00823 -0.00834 0.01011 D8 2.98193 0.00000 0.00000 -0.00561 -0.00575 2.97617 D9 -2.92639 -0.00032 0.00000 -0.02527 -0.02529 -2.95168 D10 0.03709 -0.00057 0.00000 -0.02265 -0.02270 0.01439 D11 -2.94998 0.00068 0.00000 -0.02362 -0.02381 -2.97379 D12 1.09715 0.00091 0.00000 -0.02245 -0.02260 1.07455 D13 -0.84350 0.00051 0.00000 -0.02785 -0.02824 -0.87173 D14 -0.82178 -0.00005 0.00000 -0.02533 -0.02542 -0.84720 D15 -3.05783 0.00017 0.00000 -0.02416 -0.02421 -3.08204 D16 1.28470 -0.00023 0.00000 -0.02956 -0.02985 1.25486 D17 1.22936 -0.00050 0.00000 -0.02982 -0.03006 1.19930 D18 -1.00669 -0.00028 0.00000 -0.02865 -0.02885 -1.03554 D19 -2.94734 -0.00068 0.00000 -0.03405 -0.03449 -2.98183 D20 -0.56367 -0.00150 0.00000 0.00414 0.00409 -0.55958 D21 -2.72773 -0.00080 0.00000 0.00432 0.00430 -2.72343 D22 1.54411 -0.00075 0.00000 0.00255 0.00257 1.54669 D23 1.15248 -0.00132 0.00000 0.02245 0.02226 1.17474 D24 -1.01158 -0.00062 0.00000 0.02263 0.02247 -0.98911 D25 -3.02292 -0.00057 0.00000 0.02086 0.02074 -3.00218 D26 2.93176 -0.00018 0.00000 0.01172 0.01166 2.94342 D27 0.76771 0.00052 0.00000 0.01190 0.01187 0.77958 D28 -1.24364 0.00057 0.00000 0.01013 0.01014 -1.23350 D29 1.14616 -0.00144 0.00000 -0.00129 -0.00147 1.14469 D30 -1.81840 -0.00099 0.00000 -0.00250 -0.00264 -1.82104 D31 2.99849 -0.00040 0.00000 -0.02692 -0.02711 2.97138 D32 0.03392 0.00005 0.00000 -0.02813 -0.02828 0.00565 D33 -0.61235 -0.00099 0.00000 0.01613 0.01616 -0.59619 D34 2.70627 -0.00054 0.00000 0.01492 0.01499 2.72126 D35 -0.90155 -0.00207 0.00000 -0.03620 -0.03605 -0.93760 D36 -3.12204 -0.00179 0.00000 -0.04327 -0.04328 3.11787 D37 1.04492 -0.00210 0.00000 -0.04145 -0.04145 1.00347 D38 -3.02149 -0.00107 0.00000 -0.03351 -0.03348 -3.05498 D39 1.04120 -0.00078 0.00000 -0.04058 -0.04071 1.00050 D40 -1.07502 -0.00110 0.00000 -0.03877 -0.03888 -1.11390 D41 1.20924 -0.00106 0.00000 -0.03374 -0.03348 1.17576 D42 -1.01125 -0.00077 0.00000 -0.04081 -0.04071 -1.05196 D43 -3.12747 -0.00109 0.00000 -0.03900 -0.03888 3.11683 D44 2.69949 0.00138 0.00000 0.01016 0.01010 2.70959 D45 -1.56666 0.00124 0.00000 0.00942 0.00930 -1.55736 D46 0.57369 0.00170 0.00000 -0.00990 -0.00996 0.56373 D47 0.89357 0.00191 0.00000 0.04128 0.04142 0.93499 D48 2.91061 0.00177 0.00000 0.04054 0.04062 2.95123 D49 -1.23224 0.00224 0.00000 0.02123 0.02136 -1.21088 D50 -0.89982 0.00051 0.00000 0.05341 0.05342 -0.84640 D51 1.11722 0.00037 0.00000 0.05267 0.05262 1.16984 D52 -3.02562 0.00083 0.00000 0.03336 0.03336 -2.99226 D53 -0.10571 -0.00056 0.00000 0.03182 0.03148 -0.07423 D54 1.67337 0.00186 0.00000 0.03321 0.03301 1.70639 D55 -1.96687 0.00066 0.00000 0.04916 0.04897 -1.91791 D56 -1.86948 -0.00084 0.00000 0.03473 0.03456 -1.83493 D57 -0.09040 0.00158 0.00000 0.03612 0.03609 -0.05431 D58 2.55254 0.00038 0.00000 0.05207 0.05205 2.60459 D59 1.75896 0.00111 0.00000 0.03590 0.03563 1.79459 D60 -2.74514 0.00354 0.00000 0.03729 0.03716 -2.70798 D61 -0.10220 0.00233 0.00000 0.05324 0.05312 -0.04908 D62 2.02666 -0.00125 0.00000 -0.06816 -0.06853 1.95813 D63 -1.36480 0.00587 0.00000 0.14008 0.14011 -1.22469 D64 -2.60465 -0.00222 0.00000 -0.08366 -0.08400 -2.68865 D65 0.28707 0.00489 0.00000 0.12459 0.12464 0.41172 D66 0.08723 -0.00410 0.00000 -0.08429 -0.08443 0.00280 D67 2.97895 0.00301 0.00000 0.12395 0.12421 3.10317 D68 -1.88060 0.00027 0.00000 0.01389 0.01412 -1.86648 D69 1.36527 -0.00190 0.00000 -0.07158 -0.07135 1.29392 D70 0.08538 0.00021 0.00000 -0.00507 -0.00512 0.08026 D71 -2.95194 -0.00196 0.00000 -0.09054 -0.09059 -3.04253 D72 2.75576 -0.00132 0.00000 0.01304 0.01295 2.76871 D73 -0.28156 -0.00349 0.00000 -0.07243 -0.07253 -0.35408 D74 -0.00421 0.00045 0.00000 0.00380 0.00370 -0.00050 D75 2.16322 -0.00025 0.00000 0.00066 0.00060 2.16381 D76 -2.09237 0.00002 0.00000 0.00318 0.00308 -2.08929 D77 -2.13400 -0.00025 0.00000 -0.01839 -0.01844 -2.15244 D78 0.03342 -0.00095 0.00000 -0.02153 -0.02155 0.01187 D79 2.06102 -0.00068 0.00000 -0.01901 -0.01907 2.04195 D80 2.12369 0.00017 0.00000 -0.01893 -0.01894 2.10475 D81 -1.99207 -0.00053 0.00000 -0.02206 -0.02205 -2.01412 D82 0.03553 -0.00026 0.00000 -0.01955 -0.01957 0.01596 D83 -0.03364 0.00419 0.00000 0.08146 0.08116 0.04752 D84 -2.97719 -0.00183 0.00000 -0.08455 -0.08435 -3.06154 D85 -0.03054 -0.00276 0.00000 -0.04777 -0.04762 -0.07816 D86 3.02843 -0.00105 0.00000 0.01999 0.02011 3.04854 Item Value Threshold Converged? Maximum Force 0.018729 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.153964 0.001800 NO RMS Displacement 0.033736 0.001200 NO Predicted change in Energy=-3.946973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927799 0.725630 1.420246 2 6 0 -1.372187 1.363377 0.262598 3 6 0 -1.292540 -1.349029 0.273904 4 6 0 -0.893608 -0.669732 1.426132 5 1 0 -0.457685 1.298903 2.234223 6 1 0 -0.407234 -1.210107 2.253028 7 6 0 0.306098 0.726124 -0.973601 8 1 0 -0.052584 1.410680 -1.744904 9 6 0 0.286665 -0.681205 -1.021237 10 1 0 -0.136923 -1.290133 -1.823643 11 1 0 -1.119898 -2.435619 0.202769 12 1 0 -1.242703 2.450432 0.136835 13 6 0 -2.382721 -0.793742 -0.578059 14 1 0 -2.279373 -1.168906 -1.631884 15 1 0 -3.361563 -1.196773 -0.196932 16 6 0 -2.423309 0.727949 -0.581654 17 1 0 -2.352993 1.110322 -1.634497 18 1 0 -3.420905 1.068926 -0.184491 19 6 0 1.446766 1.112016 -0.098846 20 6 0 1.454072 -1.160887 -0.234018 21 8 0 2.092047 -0.054652 0.358962 22 8 0 1.938554 2.171204 0.257401 23 8 0 1.956550 -2.252413 -0.020663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394400 0.000000 3 C 2.398196 2.713599 0.000000 4 C 1.395793 2.390895 1.395787 0.000000 5 H 1.101003 2.174345 3.398731 2.172225 0.000000 6 H 2.170620 3.393488 2.172555 1.101055 2.509587 7 C 2.693141 2.179660 2.901409 3.024307 3.346875 8 H 3.354619 2.402843 3.637179 3.884702 4.001256 9 C 3.068379 2.929221 2.148783 2.717130 3.882384 10 H 3.900205 3.594355 2.395542 3.393893 4.824134 11 H 3.393029 3.807834 1.102517 2.160135 4.302556 12 H 2.172844 1.101940 3.802259 3.394050 2.518195 13 C 2.901467 2.526073 1.490866 2.499923 3.999231 14 H 3.838166 3.290062 2.153675 3.394257 4.935120 15 H 3.497728 3.274622 2.127375 3.000485 4.535572 16 C 2.498831 1.490432 2.514848 2.885256 3.481210 17 H 3.392730 2.150578 3.288611 3.829601 4.312162 18 H 2.984729 2.117507 3.253702 3.464718 3.831936 19 C 2.845259 2.853124 3.701282 3.313237 3.017461 20 C 3.459602 3.821816 2.799511 2.917008 3.974619 21 O 3.294637 3.744463 3.624648 3.229754 3.442361 22 O 3.414363 3.407876 4.778314 4.178277 3.226561 23 O 4.389126 4.922871 3.385182 3.566721 4.850246 6 7 8 9 10 6 H 0.000000 7 C 3.830009 0.000000 8 H 4.793513 1.091869 0.000000 9 C 3.388517 1.408270 2.239367 0.000000 10 H 4.086407 2.232517 2.703277 1.092737 0.000000 11 H 2.492656 3.662504 4.441464 2.560191 2.526801 12 H 4.309968 2.570037 2.457317 3.672499 4.365552 13 C 3.477206 3.113872 3.413289 2.708264 2.615625 14 H 4.312673 3.272482 3.409637 2.682404 2.154428 15 H 3.838039 4.213370 4.488247 3.775560 3.612922 16 C 3.981964 2.757407 2.727565 3.085921 3.292834 17 H 4.927800 2.766795 2.322560 3.248607 3.272449 18 H 4.496410 3.825018 3.727904 4.184397 4.363086 19 C 3.789576 1.488366 2.246500 2.326432 3.354597 20 C 3.106812 2.329301 3.341519 1.487498 2.252749 21 O 3.342001 2.361132 3.342588 2.357313 3.355367 22 O 4.573677 2.503704 2.924424 3.535519 4.540838 23 O 3.441446 3.536067 4.519721 2.501671 2.925636 11 12 13 14 15 11 H 0.000000 12 H 4.888039 0.000000 13 C 2.213634 3.512175 0.000000 14 H 2.512946 4.159646 1.123378 0.000000 15 H 2.592212 4.231202 1.125088 1.797498 0.000000 16 C 3.510323 2.208394 1.522236 2.172961 2.175519 17 H 4.179685 2.483194 2.177705 2.280418 2.899394 18 H 4.210278 2.599302 2.168468 2.899299 2.266510 19 C 4.389129 3.013328 4.304246 4.630003 5.334806 20 C 2.905348 4.522361 3.869644 3.986566 4.815911 21 O 4.001249 4.176761 4.631178 4.930957 5.599582 22 O 5.529913 3.195763 5.306818 5.702337 6.296104 23 O 3.089987 5.690059 4.611690 4.659728 5.424737 16 17 18 19 20 16 C 0.000000 17 H 1.122333 0.000000 18 H 1.126588 1.801296 0.000000 19 C 3.918941 4.098340 4.868615 0.000000 20 C 4.326967 4.649029 5.360963 2.276931 0.000000 21 O 4.678211 5.008933 5.652469 1.409641 1.407975 22 O 4.670423 4.808547 5.489453 1.220921 3.402800 23 O 5.327329 5.699526 6.322591 3.403730 1.220423 21 22 23 21 O 0.000000 22 O 2.233452 0.000000 23 O 2.234419 4.432385 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 -0.880938 0.806172 1.381493 2 6 0 -1.384000 1.351253 0.200745 3 6 0 -1.224864 -1.350945 0.391588 4 6 0 -0.805846 -0.584116 1.479989 5 1 0 -0.399556 1.446065 2.137148 6 1 0 -0.275260 -1.053553 2.322859 7 6 0 0.267873 0.676185 -1.050861 8 1 0 -0.137417 1.296627 -1.852715 9 6 0 0.287873 -0.731127 -1.002945 10 1 0 -0.145586 -1.404545 -1.746380 11 1 0 -1.023173 -2.434848 0.387405 12 1 0 -1.290784 2.430255 -0.002570 13 6 0 -2.359942 -0.884498 -0.454997 14 1 0 -2.282636 -1.327857 -1.484285 15 1 0 -3.312661 -1.286598 -0.011755 16 6 0 -2.445032 0.631763 -0.559473 17 1 0 -2.422802 0.943084 -1.637535 18 1 0 -3.437643 0.972261 -0.149612 19 6 0 1.426710 1.151290 -0.246743 20 6 0 1.495624 -1.124527 -0.228849 21 8 0 2.121399 0.036291 0.264404 22 8 0 1.899538 2.245110 0.019037 23 8 0 2.036910 -2.185101 0.038779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599379 0.8579800 0.6513229 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 468.7703387553 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.009501 -0.001044 0.008339 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508475828660E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.000307512 0.002307113 -0.002779680 2 6 0.001460318 -0.001848538 0.000619643 3 6 -0.001466850 -0.000242203 0.003603632 4 6 -0.000356342 -0.002766658 -0.001201851 5 1 -0.000640562 -0.000111577 0.000006198 6 1 -0.000182225 0.000160567 -0.000065736 7 6 -0.001291273 0.000248979 0.001223743 8 1 -0.001123761 -0.000220348 -0.000261013 9 6 -0.000362823 0.000814897 -0.001520868 10 1 0.001186263 -0.000321184 -0.000772881 11 1 0.000236147 -0.000036226 -0.001184676 12 1 -0.000004476 0.000032853 0.000962577 13 6 0.001514262 0.000406761 -0.000984429 14 1 -0.000305849 -0.000540612 0.000337097 15 1 0.000010248 0.000442891 0.000846872 16 6 -0.000737044 0.001166895 0.000462054 17 1 0.000390471 -0.000036765 -0.000078245 18 1 -0.000015788 0.000062623 -0.000156190 19 6 0.002831204 0.001349017 -0.001237252 20 6 -0.000566875 -0.000780726 0.001775696 21 8 0.001271491 0.000752001 -0.001134888 22 8 -0.001154468 -0.000212697 0.000841649 23 8 -0.000384557 -0.000627063 0.000698550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603632 RMS 0.001112383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484287 RMS 0.000464175 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 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08529 0.00356 0.00508 0.00832 0.00982 Eigenvalues --- 0.01269 0.01835 0.02022 0.02112 0.02223 Eigenvalues --- 0.02613 0.02869 0.03048 0.03519 0.03702 Eigenvalues --- 0.04183 0.04855 0.05018 0.05070 0.05416 Eigenvalues --- 0.06973 0.07054 0.07382 0.07486 0.08194 Eigenvalues --- 0.08559 0.08682 0.08704 0.09799 0.10789 Eigenvalues --- 0.11372 0.12862 0.13082 0.14829 0.15724 Eigenvalues --- 0.15780 0.20114 0.21930 0.24989 0.24999 Eigenvalues --- 0.27280 0.29439 0.30276 0.31193 0.31266 Eigenvalues --- 0.31381 0.31384 0.31460 0.32164 0.33146 Eigenvalues --- 0.33296 0.33443 0.33550 0.33869 0.33883 Eigenvalues --- 0.33931 0.34219 0.41412 0.43553 0.48300 Eigenvalues --- 0.54080 0.94933 0.95024 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 D60 1 0.54790 0.52048 0.16071 -0.14742 -0.14685 R7 R1 D64 R13 D6 1 -0.14030 -0.13823 -0.13812 -0.13354 -0.13314 RFO step: Lambda0=1.666053670D-05 Lambda=-1.45264598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04973247 RMS(Int)= 0.00114463 Iteration 2 RMS(Cart)= 0.00137042 RMS(Int)= 0.00038161 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00038161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 -0.00248 0.00000 -0.00175 -0.00167 2.63336 R2 2.63767 0.00153 0.00000 0.00161 0.00167 2.63933 R3 2.08059 -0.00033 0.00000 -0.00125 -0.00125 2.07934 R4 4.11896 -0.00046 0.00000 -0.07259 -0.07267 4.04629 R5 2.08236 -0.00008 0.00000 0.00126 0.00126 2.08362 R6 2.81651 -0.00060 0.00000 0.00067 0.00066 2.81717 R7 2.63765 -0.00215 0.00000 -0.00566 -0.00568 2.63197 R8 4.06061 0.00115 0.00000 0.04422 0.04419 4.10480 R9 2.08345 0.00015 0.00000 -0.00027 -0.00027 2.08318 R10 2.81733 -0.00044 0.00000 -0.00253 -0.00242 2.81491 R11 2.08069 -0.00021 0.00000 -0.00097 -0.00097 2.07972 R12 2.06333 0.00042 0.00000 0.00370 0.00370 2.06703 R13 2.66124 0.00054 0.00000 0.00582 0.00524 2.66648 R14 2.81260 0.00119 0.00000 0.00481 0.00497 2.81757 R15 2.06497 0.00029 0.00000 0.00030 0.00030 2.06527 R16 2.81096 0.00109 0.00000 0.00399 0.00360 2.81456 R17 2.12288 -0.00016 0.00000 -0.00200 -0.00200 2.12088 R18 2.12611 0.00012 0.00000 0.00273 0.00273 2.12884 R19 2.87661 0.00028 0.00000 0.00284 0.00296 2.87957 R20 2.12090 0.00009 0.00000 0.00034 0.00034 2.12125 R21 2.12894 -0.00002 0.00000 -0.00063 -0.00063 2.12831 R22 2.66384 0.00029 0.00000 -0.00071 -0.00021 2.66362 R23 2.30721 -0.00040 0.00000 -0.00095 -0.00095 2.30626 R24 2.66069 0.00104 0.00000 0.00390 0.00405 2.66474 R25 2.30627 0.00052 0.00000 0.00095 0.00095 2.30721 A1 2.05842 0.00057 0.00000 0.00476 0.00478 2.06320 A2 2.10798 -0.00028 0.00000 -0.00294 -0.00296 2.10502 A3 2.10243 -0.00023 0.00000 -0.00004 -0.00014 2.10229 A4 1.66268 0.00012 0.00000 0.03306 0.03289 1.69557 A5 2.10422 -0.00011 0.00000 -0.01365 -0.01422 2.09000 A6 2.09444 -0.00006 0.00000 -0.00455 -0.00467 2.08977 A7 1.70440 -0.00004 0.00000 0.01022 0.01085 1.71525 A8 1.66807 0.00026 0.00000 -0.00355 -0.00393 1.66414 A9 2.02506 0.00005 0.00000 0.00338 0.00320 2.02826 A10 1.70747 0.00002 0.00000 -0.02245 -0.02272 1.68475 A11 2.08077 0.00033 0.00000 0.01711 0.01662 2.09739 A12 2.09378 -0.00020 0.00000 0.00016 0.00009 2.09387 A13 1.72372 -0.00003 0.00000 -0.02028 -0.01967 1.70405 A14 1.64809 -0.00029 0.00000 0.00342 0.00311 1.65120 A15 2.03165 -0.00001 0.00000 -0.00103 -0.00127 2.03038 A16 2.06695 -0.00031 0.00000 -0.00424 -0.00432 2.06263 A17 2.09973 0.00005 0.00000 0.00197 0.00194 2.10167 A18 2.10291 0.00026 0.00000 0.00322 0.00325 2.10616 A19 1.53519 -0.00016 0.00000 0.01474 0.01525 1.55044 A20 1.87625 -0.00002 0.00000 0.00701 0.00588 1.88213 A21 1.75277 0.00031 0.00000 -0.00736 -0.00658 1.74619 A22 2.21194 -0.00008 0.00000 -0.01388 -0.01370 2.19824 A23 2.09947 -0.00006 0.00000 0.00350 0.00363 2.10310 A24 1.86456 0.00009 0.00000 0.00252 0.00208 1.86663 A25 1.87584 -0.00018 0.00000 -0.00198 -0.00308 1.87276 A26 1.55531 0.00022 0.00000 -0.01350 -0.01323 1.54208 A27 1.72903 -0.00038 0.00000 0.01048 0.01147 1.74051 A28 2.19823 0.00013 0.00000 0.00556 0.00597 2.20419 A29 1.86871 0.00008 0.00000 0.00003 -0.00078 1.86793 A30 2.10963 -0.00007 0.00000 -0.00234 -0.00198 2.10766 A31 1.92241 -0.00021 0.00000 -0.00203 -0.00215 1.92027 A32 1.88513 -0.00033 0.00000 -0.01136 -0.01141 1.87372 A33 1.97488 0.00045 0.00000 0.00787 0.00789 1.98277 A34 1.85270 0.00018 0.00000 0.00605 0.00609 1.85880 A35 1.91142 0.00019 0.00000 0.01141 0.01125 1.92267 A36 1.91314 -0.00031 0.00000 -0.01250 -0.01238 1.90076 A37 1.98892 -0.00042 0.00000 -0.00904 -0.00911 1.97981 A38 1.91978 -0.00003 0.00000 0.00162 0.00162 1.92140 A39 1.87106 0.00020 0.00000 0.00498 0.00502 1.87607 A40 1.91890 0.00026 0.00000 0.00018 0.00010 1.91900 A41 1.90216 0.00003 0.00000 0.00248 0.00262 1.90478 A42 1.85779 -0.00001 0.00000 0.00052 0.00050 1.85829 A43 1.90405 -0.00013 0.00000 -0.00128 -0.00199 1.90206 A44 2.35339 -0.00020 0.00000 -0.00210 -0.00183 2.35155 A45 2.02511 0.00036 0.00000 0.00404 0.00431 2.02943 A46 1.90195 -0.00026 0.00000 0.00190 0.00033 1.90227 A47 2.35190 -0.00004 0.00000 -0.00120 -0.00058 2.35132 A48 2.02921 0.00029 0.00000 -0.00111 -0.00046 2.02875 A49 1.88186 0.00032 0.00000 0.00493 0.00396 1.88581 D1 -1.15947 -0.00025 0.00000 0.00514 0.00588 -1.15360 D2 -2.94161 -0.00025 0.00000 -0.02455 -0.02390 -2.96551 D3 0.57791 0.00011 0.00000 0.01999 0.02009 0.59801 D4 1.80171 0.00006 0.00000 0.01625 0.01662 1.81834 D5 0.01958 0.00006 0.00000 -0.01344 -0.01315 0.00642 D6 -2.74409 0.00042 0.00000 0.03110 0.03084 -2.71324 D7 0.01011 0.00002 0.00000 -0.01407 -0.01403 -0.00393 D8 2.97617 0.00010 0.00000 -0.00770 -0.00802 2.96816 D9 -2.95168 -0.00029 0.00000 -0.02483 -0.02446 -2.97614 D10 0.01439 -0.00021 0.00000 -0.01846 -0.01844 -0.00405 D11 -2.97379 -0.00036 0.00000 -0.07924 -0.07919 -3.05298 D12 1.07455 -0.00022 0.00000 -0.07133 -0.07159 1.00296 D13 -0.87173 -0.00043 0.00000 -0.07332 -0.07303 -0.94476 D14 -0.84720 -0.00046 0.00000 -0.08417 -0.08393 -0.93113 D15 -3.08204 -0.00031 0.00000 -0.07626 -0.07633 3.12481 D16 1.25486 -0.00053 0.00000 -0.07826 -0.07777 1.17709 D17 1.19930 -0.00037 0.00000 -0.07960 -0.07951 1.11979 D18 -1.03554 -0.00022 0.00000 -0.07169 -0.07191 -1.10745 D19 -2.98183 -0.00044 0.00000 -0.07368 -0.07335 -3.05517 D20 -0.55958 -0.00004 0.00000 -0.01640 -0.01640 -0.57598 D21 -2.72343 -0.00005 0.00000 -0.01124 -0.01110 -2.73452 D22 1.54669 -0.00013 0.00000 -0.01542 -0.01530 1.53139 D23 1.17474 0.00025 0.00000 0.01930 0.01881 1.19355 D24 -0.98911 0.00024 0.00000 0.02446 0.02411 -0.96500 D25 -3.00218 0.00016 0.00000 0.02028 0.01991 -2.98227 D26 2.94342 0.00034 0.00000 0.02968 0.02968 2.97310 D27 0.77958 0.00033 0.00000 0.03484 0.03498 0.81455 D28 -1.23350 0.00025 0.00000 0.03066 0.03078 -1.20272 D29 1.14469 -0.00019 0.00000 0.00061 0.00000 1.14469 D30 -1.82104 -0.00025 0.00000 -0.00564 -0.00589 -1.82693 D31 2.97138 -0.00012 0.00000 -0.03221 -0.03283 2.93855 D32 0.00565 -0.00018 0.00000 -0.03846 -0.03872 -0.03307 D33 -0.59619 0.00019 0.00000 0.01021 0.01008 -0.58611 D34 2.72126 0.00013 0.00000 0.00396 0.00419 2.72545 D35 -0.93760 0.00006 0.00000 -0.06746 -0.06697 -1.00457 D36 3.11787 -0.00012 0.00000 -0.06777 -0.06768 3.05019 D37 1.00347 -0.00006 0.00000 -0.06383 -0.06414 0.93933 D38 -3.05498 -0.00028 0.00000 -0.07422 -0.07398 -3.12895 D39 1.00050 -0.00046 0.00000 -0.07453 -0.07469 0.92580 D40 -1.11390 -0.00040 0.00000 -0.07058 -0.07115 -1.18505 D41 1.17576 -0.00020 0.00000 -0.07048 -0.07008 1.10567 D42 -1.05196 -0.00038 0.00000 -0.07079 -0.07080 -1.12276 D43 3.11683 -0.00032 0.00000 -0.06685 -0.06726 3.04957 D44 2.70959 0.00023 0.00000 0.01156 0.01144 2.72103 D45 -1.55736 0.00014 0.00000 0.01130 0.01118 -1.54617 D46 0.56373 -0.00019 0.00000 -0.00739 -0.00736 0.55636 D47 0.93499 0.00042 0.00000 0.03576 0.03613 0.97112 D48 2.95123 0.00034 0.00000 0.03550 0.03588 2.98710 D49 -1.21088 0.00000 0.00000 0.01681 0.01733 -1.19354 D50 -0.84640 0.00061 0.00000 0.05711 0.05698 -0.78941 D51 1.16984 0.00052 0.00000 0.05686 0.05673 1.22657 D52 -2.99226 0.00019 0.00000 0.03816 0.03818 -2.95408 D53 -0.07423 -0.00005 0.00000 0.07517 0.07529 0.00105 D54 1.70639 0.00015 0.00000 0.05834 0.05808 1.76447 D55 -1.91791 0.00042 0.00000 0.06418 0.06397 -1.85394 D56 -1.83493 0.00022 0.00000 0.05623 0.05672 -1.77821 D57 -0.05431 0.00042 0.00000 0.03941 0.03951 -0.01479 D58 2.60459 0.00069 0.00000 0.04525 0.04540 2.64998 D59 1.79459 0.00033 0.00000 0.07083 0.07119 1.86577 D60 -2.70798 0.00053 0.00000 0.05401 0.05398 -2.65400 D61 -0.04908 0.00080 0.00000 0.05985 0.05986 0.01078 D62 1.95813 -0.00022 0.00000 -0.00485 -0.00583 1.95230 D63 -1.22469 0.00056 0.00000 0.01650 0.01566 -1.20903 D64 -2.68865 -0.00024 0.00000 0.00891 0.00904 -2.67961 D65 0.41172 0.00055 0.00000 0.03027 0.03053 0.44225 D66 0.00280 -0.00035 0.00000 -0.01037 -0.01027 -0.00748 D67 3.10317 0.00043 0.00000 0.01098 0.01121 3.11438 D68 -1.86648 -0.00070 0.00000 -0.09297 -0.09196 -1.95843 D69 1.29392 -0.00024 0.00000 -0.06408 -0.06327 1.23065 D70 0.08026 -0.00102 0.00000 -0.09099 -0.09101 -0.01075 D71 -3.04253 -0.00057 0.00000 -0.06211 -0.06233 -3.10485 D72 2.76871 -0.00071 0.00000 -0.08293 -0.08289 2.68581 D73 -0.35408 -0.00026 0.00000 -0.05404 -0.05421 -0.40829 D74 -0.00050 0.00018 0.00000 0.01200 0.01205 0.01154 D75 2.16381 0.00003 0.00000 0.00762 0.00758 2.17140 D76 -2.08929 0.00018 0.00000 0.00977 0.00974 -2.07955 D77 -2.15244 -0.00001 0.00000 0.00059 0.00062 -2.15182 D78 0.01187 -0.00016 0.00000 -0.00379 -0.00384 0.00804 D79 2.04195 -0.00001 0.00000 -0.00164 -0.00168 2.04028 D80 2.10475 -0.00016 0.00000 -0.00609 -0.00599 2.09876 D81 -2.01412 -0.00031 0.00000 -0.01047 -0.01045 -2.02457 D82 0.01596 -0.00016 0.00000 -0.00832 -0.00829 0.00767 D83 0.04752 -0.00027 0.00000 -0.04655 -0.04681 0.00072 D84 -3.06154 -0.00088 0.00000 -0.06327 -0.06370 -3.12524 D85 -0.07816 0.00078 0.00000 0.08383 0.08419 0.00603 D86 3.04854 0.00042 0.00000 0.06095 0.06146 3.11001 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.263252 0.001800 NO RMS Displacement 0.049642 0.001200 NO Predicted change in Energy=-8.750551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915725 0.676411 1.425801 2 6 0 -1.330537 1.339559 0.272522 3 6 0 -1.326553 -1.373604 0.261125 4 6 0 -0.911387 -0.720240 1.418962 5 1 0 -0.452582 1.231473 2.255350 6 1 0 -0.441179 -1.280010 2.241610 7 6 0 0.284998 0.718116 -0.987878 8 1 0 -0.110938 1.364668 -1.776332 9 6 0 0.302379 -0.692722 -1.004296 10 1 0 -0.087337 -1.335251 -1.797830 11 1 0 -1.158611 -2.456985 0.145783 12 1 0 -1.188273 2.429604 0.187071 13 6 0 -2.395106 -0.776548 -0.587752 14 1 0 -2.305355 -1.154322 -1.640763 15 1 0 -3.383182 -1.150574 -0.196750 16 6 0 -2.404098 0.747180 -0.575403 17 1 0 -2.327211 1.139166 -1.624438 18 1 0 -3.391850 1.107291 -0.171525 19 6 0 1.444648 1.157519 -0.160110 20 6 0 1.462128 -1.124215 -0.175373 21 8 0 2.128570 0.018982 0.311855 22 8 0 1.909722 2.239076 0.161396 23 8 0 1.954209 -2.202208 0.118644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393516 0.000000 3 C 2.393285 2.713190 0.000000 4 C 1.396675 2.394324 1.392779 0.000000 5 H 1.100339 2.171196 3.395170 2.172379 0.000000 6 H 2.172170 3.395645 2.171398 1.100539 2.511546 7 C 2.696168 2.141203 2.921026 3.048456 3.365425 8 H 3.372689 2.384503 3.623131 3.898392 4.048323 9 C 3.043629 2.902903 2.172167 2.710381 3.859764 10 H 3.889063 3.603681 2.403419 3.377136 4.811418 11 H 3.393466 3.802548 1.102372 2.167576 4.307374 12 H 2.163889 1.102605 3.806441 3.393485 2.500906 13 C 2.890338 2.520176 1.489588 2.496296 3.986072 14 H 3.832293 3.290954 2.150190 3.390205 4.929957 15 H 3.472591 3.261032 2.118752 2.984205 4.502816 16 C 2.495011 1.490780 2.521627 2.891193 3.472192 17 H 3.392697 2.152202 3.297070 3.837216 4.309931 18 H 2.977969 2.121353 3.256911 3.467306 3.813717 19 C 2.884084 2.814597 3.776715 3.401522 3.072360 20 C 3.385293 3.750970 2.833632 2.887677 3.888933 21 O 3.307691 3.702822 3.725553 3.318656 3.451036 22 O 3.467534 3.364633 4.851275 4.277579 3.313666 23 O 4.269852 4.832944 3.386782 3.478318 4.706200 6 7 8 9 10 6 H 0.000000 7 C 3.866449 0.000000 8 H 4.821538 1.093825 0.000000 9 C 3.381374 1.411040 2.236006 0.000000 10 H 4.055284 2.238520 2.700107 1.092895 0.000000 11 H 2.508479 3.667487 4.404223 2.563162 2.486674 12 H 4.305869 2.545628 2.479857 3.659278 4.396137 13 C 3.475139 3.094685 3.348873 2.730744 2.665002 14 H 4.308569 3.262240 3.343524 2.723682 2.230922 15 H 3.823314 4.192067 4.419174 3.800674 3.668809 16 C 3.987243 2.720701 2.661223 3.095527 3.346375 17 H 4.935164 2.721420 2.232888 3.264220 3.342131 18 H 4.497653 3.786436 3.661425 4.192956 4.419353 19 C 3.907192 1.490994 2.252760 2.332556 3.353059 20 C 3.080367 2.332378 3.351439 1.489402 2.253385 21 O 3.466258 2.361536 3.344666 2.360879 3.345887 22 O 4.715717 2.504771 2.932992 3.540879 4.539011 23 O 3.330964 3.541038 4.536338 2.503614 2.931279 11 12 13 14 15 11 H 0.000000 12 H 4.886853 0.000000 13 C 2.211530 3.512293 0.000000 14 H 2.490724 4.175329 1.122320 0.000000 15 H 2.602452 4.216944 1.126531 1.801915 0.000000 16 C 3.512552 2.211368 1.523804 2.181846 2.168744 17 H 4.175118 2.498795 2.179285 2.293650 2.897633 18 H 4.218069 2.594775 2.171541 2.907580 2.258022 19 C 4.464882 2.944657 4.320555 4.647522 5.351315 20 C 2.957650 4.448103 3.894764 4.042550 4.845429 21 O 4.118683 4.102208 4.680364 4.984882 5.657380 22 O 5.609626 3.103954 5.309119 5.703490 6.295460 23 O 3.123347 5.597638 4.631204 4.726253 5.449142 16 17 18 19 20 16 C 0.000000 17 H 1.122515 0.000000 18 H 1.126255 1.801507 0.000000 19 C 3.892774 4.046172 4.836772 0.000000 20 C 4.313914 4.645619 5.342353 2.281853 0.000000 21 O 4.675744 4.985782 5.647398 1.409527 1.410119 22 O 4.623599 4.727642 5.431246 1.220420 3.409616 23 O 5.308054 5.703829 6.294230 3.409564 1.220925 21 22 23 21 O 0.000000 22 O 2.235922 0.000000 23 O 2.236385 4.441712 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 -0.839930 0.696577 1.433578 2 6 0 -1.287263 1.356611 0.290716 3 6 0 -1.315925 -1.356413 0.299350 4 6 0 -0.852432 -0.700038 1.436970 5 1 0 -0.341244 1.251776 2.242164 6 1 0 -0.360177 -1.259694 2.246697 7 6 0 0.275297 0.706787 -1.021109 8 1 0 -0.140499 1.352555 -1.799923 9 6 0 0.275323 -0.704238 -1.027642 10 1 0 -0.149755 -1.347536 -1.802172 11 1 0 -1.165042 -2.442536 0.186224 12 1 0 -1.135160 2.444223 0.192212 13 6 0 -2.406592 -0.752396 -0.515807 14 1 0 -2.358545 -1.138603 -1.568488 15 1 0 -3.384632 -1.111653 -0.087503 16 6 0 -2.397036 0.771377 -0.514474 17 1 0 -2.352556 1.155039 -1.568449 18 1 0 -3.365574 1.146272 -0.078770 19 6 0 1.468570 1.137873 -0.237957 20 6 0 1.458387 -1.143956 -0.236867 21 8 0 2.155141 -0.005545 0.218094 22 8 0 1.957517 2.215932 0.058935 23 8 0 1.947690 -2.225755 0.047653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579128 0.8584862 0.6506981 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 468.6371543834 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 -0.022175 0.000412 0.016229 Ang= -3.15 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) = -0.514107435908E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332451 -0.001230304 0.001457346 2 6 -0.000605660 0.000932416 -0.000825569 3 6 0.001672288 0.000179995 -0.001713318 4 6 0.000359842 0.000552015 0.000610132 5 1 0.000121657 -0.000076765 0.000284930 6 1 -0.000046201 0.000069523 0.000161748 7 6 0.000004050 -0.001061370 0.000545278 8 1 0.000721200 -0.000291915 -0.000136689 9 6 -0.001401523 0.001013979 0.003000382 10 1 0.000577184 0.000280629 0.000053390 11 1 -0.000360875 0.000004018 0.000437718 12 1 0.000092476 0.000084032 -0.000244032 13 6 -0.001058798 0.000327431 0.000312435 14 1 -0.000099476 0.000335775 -0.000066730 15 1 0.000033766 -0.000080730 -0.000273825 16 6 0.000031327 -0.000621613 -0.000488294 17 1 -0.000051653 -0.000090781 0.000089080 18 1 0.000152098 -0.000169600 -0.000086734 19 6 0.000205480 -0.001736585 -0.001264869 20 6 0.002008504 0.000842760 -0.003870779 21 8 -0.001483730 -0.000019485 0.000705532 22 8 -0.000176316 -0.000114508 0.000284795 23 8 -0.001028091 0.000871083 0.001028075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870779 RMS 0.000928989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726079 RMS 0.000376226 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08772 -0.00060 0.00300 0.00900 0.01119 Eigenvalues --- 0.01558 0.01861 0.02007 0.02107 0.02226 Eigenvalues --- 0.02773 0.02864 0.02962 0.03587 0.03708 Eigenvalues --- 0.04172 0.04801 0.04987 0.05079 0.05408 Eigenvalues --- 0.06950 0.07076 0.07379 0.07529 0.08163 Eigenvalues --- 0.08583 0.08632 0.08658 0.09751 0.10783 Eigenvalues --- 0.11342 0.12902 0.12978 0.14858 0.15736 Eigenvalues --- 0.15771 0.20099 0.21941 0.24971 0.24993 Eigenvalues --- 0.27276 0.29439 0.30288 0.31195 0.31262 Eigenvalues --- 0.31381 0.31405 0.31461 0.32173 0.33149 Eigenvalues --- 0.33283 0.33434 0.33556 0.33869 0.33884 Eigenvalues --- 0.33932 0.34226 0.41506 0.43558 0.48169 Eigenvalues --- 0.54471 0.94930 0.95033 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D65 D60 1 0.53488 0.53176 0.15767 -0.15351 -0.14623 R1 R7 D20 R13 D6 1 -0.14111 -0.13986 0.13718 -0.13688 -0.13580 RFO step: Lambda0=1.090322458D-05 Lambda=-1.07732110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06055485 RMS(Int)= 0.00860434 Iteration 2 RMS(Cart)= 0.00639867 RMS(Int)= 0.00116448 Iteration 3 RMS(Cart)= 0.00008100 RMS(Int)= 0.00116120 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00116120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 0.00173 0.00000 -0.00450 -0.00422 2.62914 R2 2.63933 -0.00074 0.00000 -0.00785 -0.00719 2.63214 R3 2.07934 0.00023 0.00000 0.00056 0.00056 2.07990 R4 4.04629 0.00016 0.00000 0.10882 0.10871 4.15499 R5 2.08362 0.00011 0.00000 -0.00255 -0.00255 2.08107 R6 2.81717 0.00034 0.00000 -0.00738 -0.00755 2.80961 R7 2.63197 0.00080 0.00000 0.00364 0.00399 2.63596 R8 4.10480 -0.00070 0.00000 -0.15332 -0.15325 3.95155 R9 2.08318 -0.00010 0.00000 0.00052 0.00052 2.08370 R10 2.81491 0.00070 0.00000 0.00201 0.00172 2.81664 R11 2.07972 0.00007 0.00000 -0.00186 -0.00186 2.07786 R12 2.06703 -0.00034 0.00000 -0.00373 -0.00373 2.06330 R13 2.66648 -0.00171 0.00000 -0.01518 -0.01530 2.65117 R14 2.81757 -0.00113 0.00000 -0.01871 -0.02000 2.79757 R15 2.06527 -0.00041 0.00000 0.00116 0.00116 2.06643 R16 2.81456 -0.00128 0.00000 -0.00058 0.00070 2.81526 R17 2.12088 -0.00006 0.00000 -0.00403 -0.00403 2.11685 R18 2.12884 -0.00010 0.00000 -0.00134 -0.00134 2.12749 R19 2.87957 -0.00069 0.00000 -0.01254 -0.01313 2.86644 R20 2.12125 -0.00012 0.00000 0.00122 0.00122 2.12246 R21 2.12831 -0.00022 0.00000 -0.00609 -0.00609 2.12223 R22 2.66362 -0.00127 0.00000 -0.00547 -0.00624 2.65738 R23 2.30626 -0.00009 0.00000 -0.00195 -0.00195 2.30431 R24 2.66474 -0.00122 0.00000 -0.01223 -0.01141 2.65333 R25 2.30721 -0.00094 0.00000 -0.00373 -0.00373 2.30349 A1 2.06320 -0.00033 0.00000 0.00821 0.00764 2.07084 A2 2.10502 0.00040 0.00000 -0.00341 -0.00328 2.10173 A3 2.10229 -0.00009 0.00000 -0.00136 -0.00113 2.10116 A4 1.69557 -0.00002 0.00000 -0.02822 -0.02708 1.66849 A5 2.09000 0.00001 0.00000 0.00308 0.00150 2.09150 A6 2.08977 0.00007 0.00000 0.02907 0.02541 2.11518 A7 1.71525 0.00011 0.00000 -0.02108 -0.02074 1.69451 A8 1.66414 -0.00021 0.00000 -0.06040 -0.06028 1.60386 A9 2.02826 -0.00004 0.00000 0.01275 0.01103 2.03929 A10 1.68475 0.00011 0.00000 0.03187 0.03291 1.71766 A11 2.09739 -0.00025 0.00000 -0.00740 -0.00892 2.08847 A12 2.09387 0.00021 0.00000 -0.02412 -0.02714 2.06673 A13 1.70405 0.00019 0.00000 0.02436 0.02446 1.72851 A14 1.65120 -0.00004 0.00000 0.04097 0.04098 1.69218 A15 2.03038 -0.00006 0.00000 -0.00466 -0.00573 2.02464 A16 2.06263 -0.00002 0.00000 -0.00862 -0.00901 2.05362 A17 2.10167 -0.00013 0.00000 0.00579 0.00603 2.10770 A18 2.10616 0.00015 0.00000 0.00408 0.00427 2.11043 A19 1.55044 0.00015 0.00000 -0.03312 -0.03328 1.51716 A20 1.88213 0.00004 0.00000 -0.02337 -0.02423 1.85790 A21 1.74619 -0.00006 0.00000 0.02082 0.02151 1.76770 A22 2.19824 -0.00003 0.00000 -0.00277 -0.00381 2.19443 A23 2.10310 0.00004 0.00000 0.01617 0.01635 2.11945 A24 1.86663 -0.00008 0.00000 0.00739 0.00732 1.87396 A25 1.87276 0.00034 0.00000 0.02869 0.02812 1.90088 A26 1.54208 -0.00006 0.00000 0.05604 0.05710 1.59918 A27 1.74051 0.00016 0.00000 0.00748 0.00763 1.74813 A28 2.20419 -0.00005 0.00000 -0.02004 -0.02318 2.18101 A29 1.86793 -0.00004 0.00000 -0.00739 -0.00733 1.86061 A30 2.10766 -0.00012 0.00000 -0.01943 -0.02170 2.08595 A31 1.92027 0.00021 0.00000 0.01005 0.01158 1.93185 A32 1.87372 0.00014 0.00000 -0.01032 -0.00904 1.86468 A33 1.98277 -0.00016 0.00000 0.00329 -0.00132 1.98145 A34 1.85880 -0.00008 0.00000 0.00371 0.00304 1.86184 A35 1.92267 -0.00026 0.00000 -0.00675 -0.00549 1.91719 A36 1.90076 0.00017 0.00000 -0.00011 0.00132 1.90208 A37 1.97981 0.00013 0.00000 -0.00011 -0.00445 1.97536 A38 1.92140 0.00006 0.00000 -0.01243 -0.01121 1.91018 A39 1.87607 -0.00003 0.00000 0.01904 0.02032 1.89639 A40 1.91900 -0.00015 0.00000 -0.00807 -0.00720 1.91180 A41 1.90478 -0.00004 0.00000 0.00344 0.00490 1.90968 A42 1.85829 0.00002 0.00000 -0.00112 -0.00168 1.85660 A43 1.90206 0.00029 0.00000 0.00107 -0.00069 1.90137 A44 2.35155 -0.00005 0.00000 0.00113 0.00159 2.35315 A45 2.02943 -0.00023 0.00000 -0.00289 -0.00241 2.02702 A46 1.90227 0.00031 0.00000 0.00379 0.00131 1.90358 A47 2.35132 0.00015 0.00000 0.00065 -0.00530 2.34602 A48 2.02875 -0.00042 0.00000 0.00257 -0.00349 2.02526 A49 1.88581 -0.00047 0.00000 -0.00459 -0.00393 1.88188 D1 -1.15360 0.00029 0.00000 0.02389 0.02405 -1.12955 D2 -2.96551 0.00017 0.00000 0.06548 0.06469 -2.90082 D3 0.59801 0.00005 0.00000 -0.05735 -0.05843 0.53957 D4 1.81834 0.00016 0.00000 0.04653 0.04706 1.86540 D5 0.00642 0.00004 0.00000 0.08812 0.08770 0.09412 D6 -2.71324 -0.00007 0.00000 -0.03471 -0.03543 -2.74867 D7 -0.00393 -0.00002 0.00000 0.00821 0.00810 0.00417 D8 2.96816 0.00000 0.00000 0.01687 0.01718 2.98534 D9 -2.97614 0.00005 0.00000 -0.01418 -0.01468 -2.99082 D10 -0.00405 0.00008 0.00000 -0.00552 -0.00560 -0.00966 D11 -3.05298 0.00004 0.00000 0.00700 0.00725 -3.04574 D12 1.00296 0.00000 0.00000 0.02811 0.02775 1.03071 D13 -0.94476 0.00010 0.00000 0.01876 0.01886 -0.92590 D14 -0.93113 0.00007 0.00000 -0.00178 -0.00174 -0.93287 D15 3.12481 0.00003 0.00000 0.01932 0.01876 -3.13961 D16 1.17709 0.00013 0.00000 0.00997 0.00987 1.18696 D17 1.11979 0.00001 0.00000 -0.00536 -0.00457 1.11522 D18 -1.10745 -0.00003 0.00000 0.01574 0.01593 -1.09152 D19 -3.05517 0.00007 0.00000 0.00639 0.00705 -3.04813 D20 -0.57598 0.00000 0.00000 0.15390 0.15401 -0.42196 D21 -2.73452 0.00005 0.00000 0.17406 0.17491 -2.55961 D22 1.53139 0.00001 0.00000 0.17132 0.17162 1.70300 D23 1.19355 -0.00013 0.00000 0.09065 0.08980 1.28334 D24 -0.96500 -0.00008 0.00000 0.11081 0.11069 -0.85430 D25 -2.98227 -0.00012 0.00000 0.10807 0.10740 -2.87487 D26 2.97310 -0.00012 0.00000 0.03774 0.03679 3.00989 D27 0.81455 -0.00007 0.00000 0.05790 0.05769 0.87224 D28 -1.20272 -0.00011 0.00000 0.05517 0.05439 -1.14833 D29 1.14469 -0.00010 0.00000 0.01535 0.01532 1.16002 D30 -1.82693 -0.00009 0.00000 0.00650 0.00605 -1.82088 D31 2.93855 0.00013 0.00000 0.06215 0.06249 3.00104 D32 -0.03307 0.00013 0.00000 0.05330 0.05322 0.02014 D33 -0.58611 -0.00016 0.00000 -0.04687 -0.04567 -0.63178 D34 2.72545 -0.00016 0.00000 -0.05572 -0.05494 2.67051 D35 -1.00457 -0.00022 0.00000 0.03114 0.03125 -0.97332 D36 3.05019 -0.00021 0.00000 0.02585 0.02559 3.07577 D37 0.93933 -0.00009 0.00000 0.03486 0.03532 0.97465 D38 -3.12895 -0.00003 0.00000 0.02620 0.02617 -3.10278 D39 0.92580 -0.00002 0.00000 0.02091 0.02051 0.94631 D40 -1.18505 0.00010 0.00000 0.02992 0.03024 -1.15481 D41 1.10567 0.00001 0.00000 0.01917 0.01846 1.12413 D42 -1.12276 0.00002 0.00000 0.01388 0.01279 -1.10996 D43 3.04957 0.00013 0.00000 0.02289 0.02253 3.07210 D44 2.72103 0.00001 0.00000 0.14614 0.14544 2.86647 D45 -1.54617 0.00011 0.00000 0.15005 0.15001 -1.39616 D46 0.55636 0.00031 0.00000 0.14483 0.14466 0.70102 D47 0.97112 -0.00013 0.00000 0.08877 0.08877 1.05989 D48 2.98710 -0.00004 0.00000 0.09268 0.09333 3.08044 D49 -1.19354 0.00017 0.00000 0.08745 0.08798 -1.10556 D50 -0.78941 -0.00031 0.00000 0.04080 0.04071 -0.74870 D51 1.22657 -0.00022 0.00000 0.04471 0.04528 1.27185 D52 -2.95408 -0.00001 0.00000 0.03948 0.03993 -2.91415 D53 0.00105 0.00003 0.00000 -0.03946 -0.03943 -0.03838 D54 1.76447 0.00020 0.00000 0.04868 0.04777 1.81224 D55 -1.85394 -0.00028 0.00000 -0.05659 -0.05653 -1.91047 D56 -1.77821 -0.00019 0.00000 0.02471 0.02499 -1.75322 D57 -0.01479 -0.00002 0.00000 0.11286 0.11219 0.09739 D58 2.64998 -0.00050 0.00000 0.00759 0.00789 2.65787 D59 1.86577 -0.00005 0.00000 -0.02249 -0.02227 1.84350 D60 -2.65400 0.00012 0.00000 0.06566 0.06492 -2.58907 D61 0.01078 -0.00036 0.00000 -0.03961 -0.03938 -0.02860 D62 1.95230 -0.00010 0.00000 0.06046 0.05997 2.01227 D63 -1.20903 0.00021 0.00000 0.01353 0.01316 -1.19586 D64 -2.67961 0.00005 0.00000 0.03754 0.03739 -2.64223 D65 0.44225 0.00036 0.00000 -0.00938 -0.00942 0.43283 D66 -0.00748 -0.00010 0.00000 0.07527 0.07536 0.06789 D67 3.11438 0.00021 0.00000 0.02835 0.02856 -3.14024 D68 -1.95843 0.00028 0.00000 -0.04032 -0.04028 -1.99871 D69 1.23065 -0.00087 0.00000 -0.23721 -0.23670 0.99395 D70 -0.01075 0.00070 0.00000 -0.00834 -0.00886 -0.01960 D71 -3.10485 -0.00044 0.00000 -0.20523 -0.20528 2.97305 D72 2.68581 0.00028 0.00000 -0.10704 -0.10714 2.57867 D73 -0.40829 -0.00087 0.00000 -0.30393 -0.30357 -0.71186 D74 0.01154 -0.00013 0.00000 -0.18641 -0.18623 -0.17469 D75 2.17140 -0.00008 0.00000 -0.20893 -0.20934 1.96206 D76 -2.07955 -0.00015 0.00000 -0.21289 -0.21264 -2.29219 D77 -2.15182 -0.00009 0.00000 -0.19685 -0.19626 -2.34808 D78 0.00804 -0.00003 0.00000 -0.21937 -0.21936 -0.21133 D79 2.04028 -0.00011 0.00000 -0.22332 -0.22267 1.81761 D80 2.09876 0.00006 0.00000 -0.19744 -0.19758 1.90117 D81 -2.02457 0.00012 0.00000 -0.21997 -0.22069 -2.24526 D82 0.00767 0.00004 0.00000 -0.22392 -0.22399 -0.21633 D83 0.00072 0.00054 0.00000 -0.08052 -0.08053 -0.07981 D84 -3.12524 0.00029 0.00000 -0.04338 -0.04360 3.11434 D85 0.00603 -0.00076 0.00000 0.05576 0.05598 0.06200 D86 3.11001 0.00015 0.00000 0.21164 0.21183 -2.96135 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.336168 0.001800 NO RMS Displacement 0.063008 0.001200 NO Predicted change in Energy=-1.043398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941177 0.669601 1.443420 2 6 0 -1.385792 1.345432 0.311506 3 6 0 -1.265005 -1.358249 0.229795 4 6 0 -0.878997 -0.721463 1.409298 5 1 0 -0.516612 1.225211 2.293387 6 1 0 -0.398637 -1.283092 2.223453 7 6 0 0.288880 0.733637 -0.975189 8 1 0 -0.131665 1.393814 -1.736407 9 6 0 0.273175 -0.668841 -1.007663 10 1 0 -0.087897 -1.272243 -1.845093 11 1 0 -1.104273 -2.443346 0.117712 12 1 0 -1.232082 2.432617 0.226855 13 6 0 -2.396484 -0.781236 -0.550207 14 1 0 -2.416692 -1.201866 -1.588226 15 1 0 -3.345229 -1.118344 -0.046508 16 6 0 -2.380751 0.734399 -0.608939 17 1 0 -2.170843 1.067383 -1.660864 18 1 0 -3.399773 1.128668 -0.349417 19 6 0 1.450143 1.143714 -0.153658 20 6 0 1.459765 -1.125976 -0.231490 21 8 0 2.170066 -0.003710 0.223963 22 8 0 1.921700 2.212762 0.195171 23 8 0 1.844908 -2.206509 0.180769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391280 0.000000 3 C 2.385356 2.707611 0.000000 4 C 1.392871 2.394587 1.394893 0.000000 5 H 1.100637 2.167436 3.390098 2.168519 0.000000 6 H 2.171591 3.396933 2.175067 1.099555 2.512049 7 C 2.714187 2.198728 2.870981 3.027711 3.402066 8 H 3.360223 2.401900 3.567108 3.863724 4.051648 9 C 3.045305 2.923983 2.091073 2.678053 3.886917 10 H 3.913204 3.631484 2.387078 3.394151 4.852637 11 H 3.387409 3.804163 1.102649 2.164215 4.305487 12 H 2.161685 1.101255 3.791009 3.386896 2.498056 13 C 2.863109 2.507343 1.490500 2.479113 3.955474 14 H 3.856217 3.340728 2.157786 3.403005 4.956604 15 H 3.346057 3.168243 2.112162 2.891226 4.355276 16 C 2.507738 1.486783 2.515460 2.906558 3.484165 17 H 3.362572 2.140996 3.206061 3.780838 4.289230 18 H 3.077288 2.130710 3.328284 3.587531 3.912334 19 C 2.914422 2.880901 3.711992 3.368473 3.140509 20 C 3.434231 3.807873 2.773285 2.885416 3.976072 21 O 3.408850 3.804205 3.692496 3.349175 3.607076 22 O 3.483610 3.421300 4.786272 4.234109 3.364986 23 O 4.198639 4.803207 3.223897 3.336810 4.670828 6 7 8 9 10 6 H 0.000000 7 C 3.843330 0.000000 8 H 4.787232 1.091854 0.000000 9 C 3.356896 1.402941 2.224749 0.000000 10 H 4.080410 2.218614 2.668630 1.093506 0.000000 11 H 2.505645 3.637105 4.371215 2.512509 2.501421 12 H 4.299712 2.577744 2.478795 3.661812 4.396374 13 C 3.454916 3.112335 3.356682 2.710900 2.692098 14 H 4.313704 3.382618 3.461338 2.802955 2.343976 15 H 3.723206 4.183184 4.415166 3.770772 3.724085 16 C 4.002685 2.694638 2.600846 3.028430 3.288141 17 H 4.873743 2.575223 2.066522 3.068284 3.137906 18 H 4.630666 3.762154 3.560137 4.141844 4.355450 19 C 3.867561 1.480408 2.251613 2.323775 3.326164 20 C 3.083033 2.319961 3.338677 1.489769 2.240618 21 O 3.497573 2.349575 3.330779 2.357434 3.314900 22 O 4.660352 2.494725 2.935638 3.531016 4.510699 23 O 3.171554 3.521636 4.532629 2.499427 2.951729 11 12 13 14 15 11 H 0.000000 12 H 4.878859 0.000000 13 C 2.208741 3.505497 0.000000 14 H 2.484742 4.231700 1.120188 0.000000 15 H 2.608540 4.141188 1.125821 1.801680 0.000000 16 C 3.500783 2.214032 1.516854 2.170119 2.163147 17 H 4.077515 2.511696 2.168378 2.283683 2.960191 18 H 4.271629 2.594466 2.166712 2.816466 2.267994 19 C 4.411993 3.000065 4.319632 4.744696 5.303205 20 C 2.903739 4.485499 3.884725 4.107726 4.808560 21 O 4.084656 4.184531 4.696516 5.075230 5.633297 22 O 5.553544 3.161594 5.307195 5.801881 6.236602 23 O 2.959348 5.566999 4.533777 4.722276 5.307851 16 17 18 19 20 16 C 0.000000 17 H 1.123159 0.000000 18 H 1.123034 1.798310 0.000000 19 C 3.879506 3.922886 4.853888 0.000000 20 C 4.284044 4.476075 5.358399 2.271044 0.000000 21 O 4.684919 4.852144 5.712631 1.406225 1.404081 22 O 4.619873 4.637420 5.458013 1.219389 3.397439 23 O 5.208529 5.498749 6.237883 3.389937 1.218952 21 22 23 21 O 0.000000 22 O 2.230530 0.000000 23 O 2.227087 4.419961 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 -0.862533 0.695728 1.450504 2 6 0 -1.333203 1.371242 0.328982 3 6 0 -1.257604 -1.334489 0.262203 4 6 0 -0.823343 -0.696340 1.424058 5 1 0 -0.401774 1.249977 2.282316 6 1 0 -0.325533 -1.260284 2.226039 7 6 0 0.288757 0.724592 -1.007242 8 1 0 -0.146002 1.386459 -1.758947 9 6 0 0.249987 -0.677638 -1.029425 10 1 0 -0.147661 -1.280601 -1.850442 11 1 0 -1.117669 -2.422707 0.152503 12 1 0 -1.165292 2.455274 0.231809 13 6 0 -2.404748 -0.744580 -0.484562 14 1 0 -2.465437 -1.171515 -1.518420 15 1 0 -3.341717 -1.063292 0.052080 16 6 0 -2.367152 0.770203 -0.554321 17 1 0 -2.186500 1.093018 -1.614812 18 1 0 -3.370843 1.182305 -0.264525 19 6 0 1.482517 1.121420 -0.226811 20 6 0 1.453964 -1.148589 -0.289116 21 8 0 2.196285 -0.034859 0.135158 22 8 0 1.981934 2.185054 0.099038 23 8 0 1.835353 -2.232436 0.117901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658907 0.8652975 0.6572400 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 469.6892903738 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001249 0.000385 0.004126 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490194046096E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000970319 0.000807490 0.004618864 2 6 0.007670047 0.000648268 -0.005167316 3 6 0.000056434 -0.004058120 -0.005174329 4 6 0.001319999 0.002439375 0.004757491 5 1 0.000494692 0.000137302 0.000127440 6 1 0.000601312 -0.000231429 0.000339532 7 6 -0.009588770 0.011359257 0.002380772 8 1 0.002384413 0.001621578 -0.000743336 9 6 -0.000256956 -0.012105987 -0.004951978 10 1 -0.001939603 -0.001013500 -0.000561300 11 1 0.000971952 -0.000457935 -0.000440911 12 1 -0.001861418 0.000997200 0.000612197 13 6 -0.002822128 -0.003075470 -0.000469383 14 1 0.000726811 -0.000755750 -0.000892484 15 1 -0.001019082 -0.000506081 -0.000298911 16 6 -0.000917090 0.002356325 -0.000944976 17 1 -0.001977210 0.000964935 -0.000886371 18 1 -0.001076030 0.000576173 0.001108089 19 6 0.005091619 0.003968648 -0.006965858 20 6 -0.006419392 -0.001660815 0.010471812 21 8 0.003511846 0.000039726 0.004190963 22 8 0.000651745 0.003553219 0.002792811 23 8 0.005367126 -0.005604411 -0.003902816 ------------------------------------------------------------------- Cartesian Forces: Max 0.012105987 RMS 0.003821709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013005911 RMS 0.001939485 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08781 0.00187 0.00382 0.00941 0.01178 Eigenvalues --- 0.01669 0.01859 0.01997 0.02108 0.02230 Eigenvalues --- 0.02824 0.02847 0.03035 0.03643 0.03762 Eigenvalues --- 0.04148 0.04772 0.05061 0.05114 0.05420 Eigenvalues --- 0.06835 0.06992 0.07379 0.07584 0.08125 Eigenvalues --- 0.08466 0.08568 0.08634 0.09674 0.10769 Eigenvalues --- 0.11285 0.12888 0.13191 0.14976 0.15757 Eigenvalues --- 0.15827 0.20018 0.21929 0.24741 0.24936 Eigenvalues --- 0.27236 0.29305 0.30451 0.31196 0.31262 Eigenvalues --- 0.31371 0.31381 0.31460 0.32134 0.33158 Eigenvalues --- 0.33293 0.33433 0.33565 0.33870 0.33885 Eigenvalues --- 0.33933 0.34244 0.41728 0.43527 0.48167 Eigenvalues --- 0.54578 0.94941 0.95070 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 D60 1 0.54541 0.52216 0.15684 -0.15275 -0.14859 R1 R7 D64 R13 D6 1 -0.14037 -0.14011 -0.13657 -0.13632 -0.13548 RFO step: Lambda0=4.401266626D-04 Lambda=-3.97283315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02568083 RMS(Int)= 0.00092871 Iteration 2 RMS(Cart)= 0.00102218 RMS(Int)= 0.00031908 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00031907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62914 0.00398 0.00000 -0.00347 -0.00346 2.62568 R2 2.63214 0.00193 0.00000 0.01010 0.01013 2.64228 R3 2.07990 0.00036 0.00000 0.00007 0.00007 2.07997 R4 4.15499 -0.00138 0.00000 -0.00445 -0.00447 4.15052 R5 2.08107 0.00068 0.00000 0.00151 0.00151 2.08258 R6 2.80961 0.00441 0.00000 0.00750 0.00750 2.81712 R7 2.63596 0.00694 0.00000 -0.00023 -0.00022 2.63575 R8 3.95155 -0.00197 0.00000 0.07152 0.07156 4.02312 R9 2.08370 0.00064 0.00000 0.00042 0.00042 2.08412 R10 2.81664 0.00345 0.00000 0.00240 0.00235 2.81899 R11 2.07786 0.00063 0.00000 0.00139 0.00139 2.07925 R12 2.06330 0.00058 0.00000 0.00129 0.00129 2.06459 R13 2.65117 0.01301 0.00000 0.01772 0.01780 2.66897 R14 2.79757 0.00512 0.00000 0.01663 0.01620 2.81376 R15 2.06643 0.00163 0.00000 0.00162 0.00162 2.06805 R16 2.81526 0.00555 0.00000 0.00817 0.00862 2.82388 R17 2.11685 0.00110 0.00000 0.00275 0.00275 2.11960 R18 2.12749 0.00088 0.00000 0.00173 0.00173 2.12922 R19 2.86644 0.00603 0.00000 0.01249 0.01241 2.87885 R20 2.12246 0.00075 0.00000 0.00015 0.00015 2.12262 R21 2.12223 0.00143 0.00000 0.00452 0.00452 2.12674 R22 2.65738 0.00618 0.00000 0.00945 0.00915 2.66653 R23 2.30431 0.00417 0.00000 0.00299 0.00299 2.30730 R24 2.65333 0.00648 0.00000 0.01182 0.01207 2.66540 R25 2.30349 0.00534 0.00000 0.00424 0.00424 2.30772 A1 2.07084 0.00020 0.00000 -0.00266 -0.00272 2.06813 A2 2.10173 -0.00013 0.00000 0.00409 0.00404 2.10577 A3 2.10116 -0.00009 0.00000 -0.00361 -0.00363 2.09753 A4 1.66849 0.00003 0.00000 0.00478 0.00488 1.67337 A5 2.09150 0.00001 0.00000 0.00326 0.00297 2.09447 A6 2.11518 -0.00051 0.00000 -0.00781 -0.00814 2.10704 A7 1.69451 0.00018 0.00000 0.01430 0.01441 1.70893 A8 1.60386 0.00132 0.00000 0.02233 0.02232 1.62618 A9 2.03929 0.00005 0.00000 -0.00750 -0.00789 2.03140 A10 1.71766 -0.00095 0.00000 -0.01533 -0.01520 1.70246 A11 2.08847 0.00046 0.00000 0.00463 0.00433 2.09280 A12 2.06673 -0.00075 0.00000 0.00941 0.00904 2.07578 A13 1.72851 -0.00057 0.00000 -0.01175 -0.01171 1.71680 A14 1.69218 0.00147 0.00000 -0.01086 -0.01084 1.68134 A15 2.02464 0.00034 0.00000 0.00412 0.00394 2.02859 A16 2.05362 0.00058 0.00000 0.00680 0.00679 2.06041 A17 2.10770 -0.00038 0.00000 -0.00778 -0.00777 2.09993 A18 2.11043 -0.00021 0.00000 -0.00007 -0.00008 2.11036 A19 1.51716 0.00087 0.00000 0.00988 0.00982 1.52698 A20 1.85790 -0.00081 0.00000 0.00219 0.00211 1.86001 A21 1.76770 0.00131 0.00000 0.00159 0.00170 1.76940 A22 2.19443 0.00060 0.00000 0.01223 0.01219 2.20662 A23 2.11945 -0.00095 0.00000 -0.01660 -0.01654 2.10290 A24 1.87396 -0.00030 0.00000 -0.00270 -0.00282 1.87114 A25 1.90088 0.00003 0.00000 -0.00688 -0.00690 1.89397 A26 1.59918 -0.00033 0.00000 -0.02920 -0.02887 1.57031 A27 1.74813 -0.00002 0.00000 -0.01670 -0.01673 1.73140 A28 2.18101 -0.00012 0.00000 0.01315 0.01243 2.19344 A29 1.86061 -0.00040 0.00000 0.00341 0.00335 1.86396 A30 2.08595 0.00077 0.00000 0.01527 0.01439 2.10035 A31 1.93185 -0.00001 0.00000 -0.00364 -0.00349 1.92836 A32 1.86468 -0.00001 0.00000 0.00197 0.00209 1.86678 A33 1.98145 -0.00045 0.00000 -0.00079 -0.00123 1.98021 A34 1.86184 -0.00015 0.00000 -0.00160 -0.00167 1.86017 A35 1.91719 0.00036 0.00000 0.00379 0.00387 1.92105 A36 1.90208 0.00027 0.00000 0.00018 0.00037 1.90245 A37 1.97536 0.00036 0.00000 0.00644 0.00605 1.98141 A38 1.91018 0.00030 0.00000 0.00724 0.00728 1.91746 A39 1.89639 -0.00039 0.00000 -0.01194 -0.01183 1.88456 A40 1.91180 0.00000 0.00000 0.00471 0.00464 1.91644 A41 1.90968 0.00005 0.00000 -0.00421 -0.00401 1.90567 A42 1.85660 -0.00037 0.00000 -0.00295 -0.00297 1.85363 A43 1.90137 -0.00075 0.00000 0.00048 -0.00048 1.90089 A44 2.35315 0.00057 0.00000 0.00018 0.00000 2.35314 A45 2.02702 0.00029 0.00000 0.00230 0.00212 2.02914 A46 1.90358 -0.00098 0.00000 -0.00138 -0.00242 1.90115 A47 2.34602 0.00079 0.00000 0.00851 0.00625 2.35227 A48 2.02526 0.00061 0.00000 0.00650 0.00423 2.02948 A49 1.88188 0.00251 0.00000 0.00538 0.00555 1.88743 D1 -1.12955 -0.00061 0.00000 -0.01141 -0.01140 -1.14094 D2 -2.90082 -0.00085 0.00000 -0.03178 -0.03199 -2.93281 D3 0.53957 0.00088 0.00000 0.01665 0.01652 0.55610 D4 1.86540 -0.00078 0.00000 -0.02861 -0.02855 1.83685 D5 0.09412 -0.00101 0.00000 -0.04899 -0.04914 0.04498 D6 -2.74867 0.00072 0.00000 -0.00055 -0.00063 -2.74930 D7 0.00417 -0.00033 0.00000 -0.00583 -0.00584 -0.00167 D8 2.98534 -0.00039 0.00000 -0.01310 -0.01300 2.97234 D9 -2.99082 -0.00016 0.00000 0.01071 0.01056 -2.98026 D10 -0.00966 -0.00022 0.00000 0.00344 0.00341 -0.00625 D11 -3.04574 0.00085 0.00000 0.01600 0.01598 -3.02976 D12 1.03071 0.00005 0.00000 -0.00045 -0.00051 1.03020 D13 -0.92590 0.00013 0.00000 0.00113 0.00119 -0.92471 D14 -0.93287 0.00091 0.00000 0.02303 0.02293 -0.90994 D15 -3.13961 0.00011 0.00000 0.00658 0.00644 -3.13317 D16 1.18696 0.00018 0.00000 0.00816 0.00814 1.19510 D17 1.11522 0.00119 0.00000 0.02039 0.02043 1.13565 D18 -1.09152 0.00039 0.00000 0.00394 0.00394 -1.08758 D19 -3.04813 0.00046 0.00000 0.00552 0.00564 -3.04249 D20 -0.42196 -0.00098 0.00000 -0.04477 -0.04479 -0.46675 D21 -2.55961 -0.00145 0.00000 -0.06058 -0.06049 -2.62011 D22 1.70300 -0.00096 0.00000 -0.05438 -0.05431 1.64869 D23 1.28334 -0.00020 0.00000 -0.02632 -0.02647 1.25688 D24 -0.85430 -0.00066 0.00000 -0.04213 -0.04217 -0.89648 D25 -2.87487 -0.00017 0.00000 -0.03593 -0.03599 -2.91086 D26 3.00989 0.00070 0.00000 0.00050 0.00025 3.01014 D27 0.87224 0.00023 0.00000 -0.01531 -0.01545 0.85679 D28 -1.14833 0.00073 0.00000 -0.00911 -0.00927 -1.15760 D29 1.16002 0.00062 0.00000 -0.00048 -0.00043 1.15959 D30 -1.82088 0.00069 0.00000 0.00755 0.00751 -1.81337 D31 3.00104 -0.00053 0.00000 -0.02274 -0.02265 2.97840 D32 0.02014 -0.00045 0.00000 -0.01471 -0.01471 0.00544 D33 -0.63178 -0.00034 0.00000 0.01866 0.01885 -0.61293 D34 2.67051 -0.00026 0.00000 0.02668 0.02679 2.69729 D35 -0.97332 0.00023 0.00000 -0.00248 -0.00253 -0.97585 D36 3.07577 0.00051 0.00000 -0.00152 -0.00145 3.07433 D37 0.97465 -0.00021 0.00000 -0.00831 -0.00823 0.96642 D38 -3.10278 0.00018 0.00000 0.00017 0.00007 -3.10271 D39 0.94631 0.00045 0.00000 0.00113 0.00115 0.94746 D40 -1.15481 -0.00026 0.00000 -0.00566 -0.00563 -1.16044 D41 1.12413 -0.00041 0.00000 0.00115 0.00102 1.12515 D42 -1.10996 -0.00013 0.00000 0.00212 0.00210 -1.10786 D43 3.07210 -0.00084 0.00000 -0.00468 -0.00468 3.06742 D44 2.86647 -0.00009 0.00000 -0.04799 -0.04803 2.81844 D45 -1.39616 -0.00028 0.00000 -0.05066 -0.05064 -1.44680 D46 0.70102 -0.00022 0.00000 -0.04958 -0.04950 0.65152 D47 1.05989 0.00035 0.00000 -0.02616 -0.02615 1.03373 D48 3.08044 0.00016 0.00000 -0.02884 -0.02876 3.05168 D49 -1.10556 0.00022 0.00000 -0.02775 -0.02762 -1.13318 D50 -0.74870 0.00014 0.00000 -0.00801 -0.00800 -0.75670 D51 1.27185 -0.00005 0.00000 -0.01069 -0.01061 1.26125 D52 -2.91415 0.00001 0.00000 -0.00961 -0.00947 -2.92361 D53 -0.03838 0.00040 0.00000 0.00574 0.00575 -0.03263 D54 1.81224 -0.00007 0.00000 -0.03177 -0.03189 1.78035 D55 -1.91047 0.00059 0.00000 0.02608 0.02610 -1.88437 D56 -1.75322 -0.00034 0.00000 -0.01368 -0.01375 -1.76697 D57 0.09739 -0.00082 0.00000 -0.05120 -0.05139 0.04601 D58 2.65787 -0.00016 0.00000 0.00665 0.00661 2.66448 D59 1.84350 0.00141 0.00000 0.00735 0.00739 1.85089 D60 -2.58907 0.00093 0.00000 -0.03017 -0.03025 -2.61932 D61 -0.02860 0.00159 0.00000 0.02769 0.02774 -0.00085 D62 2.01227 -0.00217 0.00000 -0.05338 -0.05341 1.95885 D63 -1.19586 0.00008 0.00000 0.00625 0.00626 -1.18961 D64 -2.64223 -0.00053 0.00000 -0.04447 -0.04462 -2.68685 D65 0.43283 0.00171 0.00000 0.01516 0.01505 0.44787 D66 0.06789 -0.00172 0.00000 -0.05554 -0.05548 0.01241 D67 -3.14024 0.00053 0.00000 0.00409 0.00419 -3.13606 D68 -1.99871 -0.00093 0.00000 0.02190 0.02177 -1.97694 D69 0.99395 0.00290 0.00000 0.14329 0.14328 1.13723 D70 -0.01960 -0.00103 0.00000 0.00877 0.00863 -0.01097 D71 2.97305 0.00280 0.00000 0.13016 0.13014 3.10319 D72 2.57867 -0.00074 0.00000 0.06230 0.06239 2.64106 D73 -0.71186 0.00310 0.00000 0.18369 0.18390 -0.52796 D74 -0.17469 0.00026 0.00000 0.05692 0.05692 -0.11777 D75 1.96206 0.00089 0.00000 0.07415 0.07409 2.03614 D76 -2.29219 0.00048 0.00000 0.07088 0.07085 -2.22134 D77 -2.34808 0.00033 0.00000 0.05934 0.05943 -2.28865 D78 -0.21133 0.00096 0.00000 0.07658 0.07659 -0.13473 D79 1.81761 0.00055 0.00000 0.07330 0.07336 1.89097 D80 1.90117 0.00015 0.00000 0.05902 0.05903 1.96021 D81 -2.24526 0.00078 0.00000 0.07626 0.07620 -2.16906 D82 -0.21633 0.00037 0.00000 0.07298 0.07297 -0.14336 D83 -0.07981 0.00090 0.00000 0.06041 0.06050 -0.01931 D84 3.11434 -0.00089 0.00000 0.01339 0.01337 3.12771 D85 0.06200 0.00006 0.00000 -0.04321 -0.04322 0.01878 D86 -2.96135 -0.00303 0.00000 -0.13992 -0.13975 -3.10110 Item Value Threshold Converged? Maximum Force 0.013006 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.124681 0.001800 NO RMS Displacement 0.025556 0.001200 NO Predicted change in Energy=-2.155441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937494 0.680489 1.434843 2 6 0 -1.375620 1.349084 0.298357 3 6 0 -1.288036 -1.365989 0.241599 4 6 0 -0.889715 -0.716707 1.410007 5 1 0 -0.491860 1.234530 2.275041 6 1 0 -0.401839 -1.270355 2.226149 7 6 0 0.299356 0.735718 -0.983144 8 1 0 -0.103759 1.403868 -1.747803 9 6 0 0.287954 -0.676288 -1.012580 10 1 0 -0.093536 -1.294523 -1.831044 11 1 0 -1.119131 -2.450121 0.130023 12 1 0 -1.239998 2.439488 0.213793 13 6 0 -2.403340 -0.786369 -0.561790 14 1 0 -2.390508 -1.197632 -1.605235 15 1 0 -3.364750 -1.136547 -0.089985 16 6 0 -2.395463 0.736554 -0.600015 17 1 0 -2.236821 1.089950 -1.654345 18 1 0 -3.407035 1.119583 -0.289225 19 6 0 1.467548 1.149697 -0.157910 20 6 0 1.456554 -1.134571 -0.201792 21 8 0 2.148933 -0.004984 0.282008 22 8 0 1.936981 2.220703 0.193301 23 8 0 1.898308 -2.223213 0.131414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389451 0.000000 3 C 2.394741 2.717078 0.000000 4 C 1.398233 2.395696 1.394777 0.000000 5 H 1.100674 2.168278 3.395804 2.171152 0.000000 6 H 2.172299 3.395009 2.175530 1.100290 2.506979 7 C 2.716525 2.196362 2.904648 3.041480 3.389779 8 H 3.368624 2.409856 3.610034 3.884112 4.045068 9 C 3.054905 2.930557 2.128943 2.693968 3.881724 10 H 3.908830 3.628601 2.393279 3.387061 4.838874 11 H 3.396508 3.811572 1.102869 2.166960 4.309435 12 H 2.162533 1.102055 3.805882 3.393404 2.502074 13 C 2.878701 2.521155 1.491743 2.486743 3.973084 14 H 3.857546 3.337578 2.157449 3.402256 4.957501 15 H 3.393860 3.207149 2.115498 2.924386 4.412351 16 C 2.503889 1.490753 2.520992 2.901625 3.483910 17 H 3.376239 2.149852 3.244447 3.803808 4.301844 18 H 3.043657 2.127104 3.309079 3.549119 3.884188 19 C 2.922541 2.886440 3.752536 3.390946 3.125016 20 C 3.421181 3.799987 2.789789 2.877062 3.942545 21 O 3.365253 3.775743 3.696852 3.318480 3.533039 22 O 3.489455 3.426964 4.823632 4.254287 3.347454 23 O 4.262885 4.848482 3.301478 3.417226 4.718477 6 7 8 9 10 6 H 0.000000 7 C 3.849099 0.000000 8 H 4.799231 1.092534 0.000000 9 C 3.364238 1.412358 2.240768 0.000000 10 H 4.068962 2.234989 2.699694 1.094364 0.000000 11 H 2.510001 3.660712 4.405728 2.536122 2.496605 12 H 4.302908 2.589421 2.492270 3.680582 4.408919 13 C 3.465956 3.130312 3.389962 2.731006 2.684105 14 H 4.317360 3.370491 3.466605 2.792347 2.310077 15 H 3.763140 4.210556 4.453777 3.795427 3.709054 16 C 3.998678 2.721918 2.648515 3.060565 3.307502 17 H 4.898615 2.647298 2.158063 3.147372 3.211012 18 H 4.590220 3.790279 3.622141 4.171492 4.379999 19 C 3.877498 1.488980 2.249748 2.335835 3.348220 20 C 3.060549 2.334009 3.356844 1.494332 2.254513 21 O 3.447794 2.360123 3.343593 2.364286 3.340145 22 O 4.667979 2.504200 2.932528 3.544854 4.536274 23 O 3.253694 3.543185 4.549225 2.508972 2.946380 11 12 13 14 15 11 H 0.000000 12 H 4.891819 0.000000 13 C 2.212661 3.515827 0.000000 14 H 2.489226 4.226248 1.121641 0.000000 15 H 2.610878 4.170716 1.126735 1.802459 0.000000 16 C 3.509540 2.212999 1.523423 2.179809 2.169828 17 H 4.118895 2.510946 2.177608 2.293264 2.945629 18 H 4.260641 2.586740 2.171255 2.852139 2.265305 19 C 4.442129 3.022007 4.346866 4.742289 5.346272 20 C 2.911173 4.496443 3.892252 4.095549 4.822601 21 O 4.084365 4.179109 4.695289 5.058717 5.640878 22 O 5.582152 3.184570 5.333951 5.800596 6.281697 23 O 3.025959 5.621079 4.587944 4.739379 5.378628 16 17 18 19 20 16 C 0.000000 17 H 1.123240 0.000000 18 H 1.125425 1.798286 0.000000 19 C 3.910114 3.995652 4.876444 0.000000 20 C 4.300898 4.549662 5.361284 2.284716 0.000000 21 O 4.688216 4.917640 5.697345 1.411064 1.410466 22 O 4.647808 4.702449 5.477573 1.220971 3.412443 23 O 5.266088 5.591537 6.284735 3.412593 1.221194 21 22 23 21 O 0.000000 22 O 2.237516 0.000000 23 O 2.237416 4.444516 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 -0.862376 0.713877 1.438049 2 6 0 -1.331770 1.372228 0.308087 3 6 0 -1.277807 -1.344227 0.286351 4 6 0 -0.831749 -0.684004 1.431139 5 1 0 -0.381507 1.273843 2.254558 6 1 0 -0.322389 -1.232382 2.237657 7 6 0 0.290589 0.721263 -1.021651 8 1 0 -0.130952 1.383797 -1.781245 9 6 0 0.261743 -0.690770 -1.030912 10 1 0 -0.155021 -1.315401 -1.827013 11 1 0 -1.125494 -2.431741 0.184206 12 1 0 -1.186477 2.459660 0.203647 13 6 0 -2.413432 -0.762106 -0.486169 14 1 0 -2.441516 -1.187633 -1.523578 15 1 0 -3.361943 -1.094170 0.023334 16 6 0 -2.389160 0.759950 -0.545954 17 1 0 -2.263010 1.097041 -1.609967 18 1 0 -3.384842 1.159392 -0.205888 19 6 0 1.491385 1.132234 -0.243030 20 6 0 1.452297 -1.152119 -0.254532 21 8 0 2.174107 -0.024534 0.189269 22 8 0 1.985127 2.202147 0.076774 23 8 0 1.892621 -2.241406 0.078461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561040 0.8574503 0.6500142 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 468.4126207208 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002918 -0.000140 -0.002091 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510266443987E-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 0.000082754 -0.001887906 0.001867951 2 6 0.001559612 -0.000322677 -0.003679585 3 6 -0.001528231 -0.000375702 0.000236020 4 6 0.000397670 0.001647323 0.000400456 5 1 0.000111033 0.000050795 0.000106882 6 1 0.000156960 -0.000159978 -0.000065529 7 6 -0.000044284 -0.002773008 0.001481760 8 1 0.000570912 -0.000300318 -0.000006977 9 6 0.003292274 0.002853174 0.000554286 10 1 -0.000406005 0.000292323 0.000838924 11 1 0.000443967 0.000230495 -0.000202145 12 1 -0.000555488 0.000092115 0.000014454 13 6 -0.000168477 0.000389387 0.000311824 14 1 0.000598192 0.000203771 -0.000001887 15 1 -0.000122576 0.000035217 -0.000513326 16 6 0.000191206 -0.000156515 0.000053464 17 1 -0.000454513 0.000145913 0.000085804 18 1 0.000033908 -0.000104473 0.000604379 19 6 -0.001012392 -0.002107658 -0.000610812 20 6 -0.001526146 0.002325601 0.001338079 21 8 -0.001635382 -0.000634917 -0.000428366 22 8 -0.000138764 -0.001413379 -0.000502204 23 8 0.000153770 0.001970416 -0.001883453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679585 RMS 0.001141567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004103932 RMS 0.000662579 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08648 0.00058 0.00187 0.00939 0.01008 Eigenvalues --- 0.01585 0.01846 0.01999 0.02100 0.02217 Eigenvalues --- 0.02824 0.02852 0.02981 0.03645 0.03745 Eigenvalues --- 0.04181 0.04783 0.05036 0.05083 0.05406 Eigenvalues --- 0.06896 0.07071 0.07386 0.07538 0.08151 Eigenvalues --- 0.08547 0.08633 0.08640 0.09710 0.10795 Eigenvalues --- 0.11340 0.12907 0.13089 0.14910 0.15739 Eigenvalues --- 0.15786 0.20065 0.21948 0.24985 0.25004 Eigenvalues --- 0.27271 0.29386 0.30757 0.31195 0.31262 Eigenvalues --- 0.31381 0.31415 0.31465 0.32152 0.33166 Eigenvalues --- 0.33354 0.33436 0.33599 0.33873 0.33887 Eigenvalues --- 0.33935 0.34316 0.41966 0.43576 0.48270 Eigenvalues --- 0.54557 0.94946 0.95119 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 D60 1 0.54572 0.52511 0.15676 -0.15175 -0.14625 R13 R7 R1 D6 D64 1 -0.14340 -0.13912 -0.13653 -0.13387 -0.13320 RFO step: Lambda0=2.332632449D-06 Lambda=-2.11269790D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.05099335 RMS(Int)= 0.00253894 Iteration 2 RMS(Cart)= 0.00257447 RMS(Int)= 0.00064090 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00064078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 0.00177 0.00000 0.02170 0.02186 2.64754 R2 2.64228 -0.00154 0.00000 -0.00197 -0.00197 2.64031 R3 2.07997 0.00015 0.00000 -0.00022 -0.00022 2.07975 R4 4.15052 -0.00105 0.00000 -0.17482 -0.17479 3.97574 R5 2.08258 0.00002 0.00000 0.00276 0.00276 2.08534 R6 2.81712 -0.00064 0.00000 0.00053 0.00071 2.81783 R7 2.63575 0.00046 0.00000 -0.00840 -0.00855 2.62720 R8 4.02312 0.00016 0.00000 0.18358 0.18329 4.20641 R9 2.08412 -0.00014 0.00000 -0.00341 -0.00341 2.08071 R10 2.81899 -0.00010 0.00000 -0.00625 -0.00609 2.81289 R11 2.07925 0.00010 0.00000 0.00019 0.00019 2.07944 R12 2.06459 -0.00039 0.00000 0.00182 0.00182 2.06641 R13 2.66897 -0.00410 0.00000 -0.04282 -0.04323 2.62575 R14 2.81376 -0.00233 0.00000 -0.00479 -0.00510 2.80866 R15 2.06805 -0.00065 0.00000 -0.01129 -0.01129 2.05676 R16 2.82388 -0.00278 0.00000 -0.03818 -0.03786 2.78602 R17 2.11960 -0.00007 0.00000 -0.00040 -0.00040 2.11920 R18 2.12922 -0.00012 0.00000 -0.00159 -0.00159 2.12763 R19 2.87885 -0.00076 0.00000 -0.00747 -0.00705 2.87181 R20 2.12262 -0.00010 0.00000 -0.00378 -0.00378 2.11884 R21 2.12674 0.00010 0.00000 0.00150 0.00150 2.12825 R22 2.66653 -0.00226 0.00000 -0.02183 -0.02204 2.64448 R23 2.30730 -0.00144 0.00000 -0.00566 -0.00566 2.30164 R24 2.66540 -0.00306 0.00000 -0.01536 -0.01518 2.65021 R25 2.30772 -0.00221 0.00000 -0.00743 -0.00743 2.30029 A1 2.06813 -0.00036 0.00000 -0.01034 -0.00974 2.05839 A2 2.10577 0.00018 0.00000 0.00875 0.00834 2.11412 A3 2.09753 0.00015 0.00000 -0.00074 -0.00103 2.09650 A4 1.67337 -0.00010 0.00000 0.02619 0.02724 1.70060 A5 2.09447 -0.00003 0.00000 -0.00132 -0.00390 2.09057 A6 2.10704 0.00019 0.00000 -0.01811 -0.02111 2.08593 A7 1.70893 0.00028 0.00000 0.02779 0.02831 1.73724 A8 1.62618 0.00013 0.00000 0.06221 0.06219 1.68837 A9 2.03140 -0.00026 0.00000 -0.01972 -0.02210 2.00930 A10 1.70246 -0.00025 0.00000 -0.02365 -0.02284 1.67962 A11 2.09280 -0.00023 0.00000 0.00627 0.00521 2.09800 A12 2.07578 0.00040 0.00000 0.02402 0.02204 2.09781 A13 1.71680 0.00011 0.00000 -0.00875 -0.00858 1.70822 A14 1.68134 -0.00020 0.00000 -0.05017 -0.05012 1.63122 A15 2.02859 -0.00002 0.00000 0.00566 0.00475 2.03334 A16 2.06041 -0.00013 0.00000 0.00064 0.00096 2.06137 A17 2.09993 0.00018 0.00000 -0.00365 -0.00385 2.09608 A18 2.11036 -0.00007 0.00000 0.00408 0.00395 2.11431 A19 1.52698 -0.00006 0.00000 0.03072 0.03107 1.55805 A20 1.86001 0.00040 0.00000 0.02989 0.02912 1.88913 A21 1.76940 -0.00005 0.00000 -0.00432 -0.00375 1.76564 A22 2.20662 -0.00002 0.00000 -0.00576 -0.00742 2.19921 A23 2.10290 0.00016 0.00000 -0.01198 -0.01252 2.09038 A24 1.87114 -0.00027 0.00000 -0.01068 -0.01052 1.86061 A25 1.89397 0.00031 0.00000 -0.02453 -0.02520 1.86878 A26 1.57031 -0.00017 0.00000 -0.04209 -0.04131 1.52900 A27 1.73140 -0.00007 0.00000 -0.00824 -0.00773 1.72367 A28 2.19344 -0.00020 0.00000 0.02014 0.01806 2.21150 A29 1.86396 0.00005 0.00000 0.01082 0.01085 1.87481 A30 2.10035 0.00013 0.00000 0.00998 0.00857 2.10891 A31 1.92836 0.00006 0.00000 -0.00585 -0.00559 1.92277 A32 1.86678 0.00008 0.00000 0.00888 0.00917 1.87595 A33 1.98021 -0.00011 0.00000 -0.00003 -0.00097 1.97924 A34 1.86017 0.00003 0.00000 0.00048 0.00035 1.86052 A35 1.92105 -0.00021 0.00000 -0.00311 -0.00291 1.91814 A36 1.90245 0.00017 0.00000 0.00012 0.00043 1.90288 A37 1.98141 -0.00009 0.00000 0.00287 0.00196 1.98337 A38 1.91746 -0.00007 0.00000 -0.00101 -0.00071 1.91676 A39 1.88456 0.00005 0.00000 -0.01050 -0.01028 1.87429 A40 1.91644 0.00002 0.00000 0.00277 0.00287 1.91931 A41 1.90567 0.00007 0.00000 -0.00384 -0.00343 1.90225 A42 1.85363 0.00002 0.00000 0.00999 0.00986 1.86349 A43 1.90089 0.00061 0.00000 0.00825 0.00781 1.90869 A44 2.35314 0.00007 0.00000 -0.00505 -0.00507 2.34808 A45 2.02914 -0.00069 0.00000 -0.00338 -0.00338 2.02575 A46 1.90115 0.00082 0.00000 0.00808 0.00726 1.90841 A47 2.35227 -0.00033 0.00000 0.00061 -0.00123 2.35104 A48 2.02948 -0.00048 0.00000 -0.00645 -0.00823 2.02125 A49 1.88743 -0.00121 0.00000 -0.01582 -0.01558 1.87185 D1 -1.14094 0.00018 0.00000 -0.02648 -0.02613 -1.16708 D2 -2.93281 -0.00008 0.00000 -0.07503 -0.07556 -3.00837 D3 0.55610 0.00031 0.00000 0.05953 0.05903 0.61513 D4 1.83685 -0.00001 0.00000 -0.04266 -0.04225 1.79459 D5 0.04498 -0.00028 0.00000 -0.09121 -0.09168 -0.04670 D6 -2.74930 0.00011 0.00000 0.04334 0.04291 -2.70639 D7 -0.00167 -0.00014 0.00000 -0.03070 -0.03087 -0.03254 D8 2.97234 -0.00031 0.00000 -0.02317 -0.02325 2.94909 D9 -2.98026 0.00005 0.00000 -0.01552 -0.01584 -2.99610 D10 -0.00625 -0.00012 0.00000 -0.00799 -0.00822 -0.01447 D11 -3.02976 0.00009 0.00000 0.05010 0.05091 -2.97885 D12 1.03020 0.00006 0.00000 0.04057 0.04120 1.07140 D13 -0.92471 0.00024 0.00000 0.04394 0.04444 -0.88027 D14 -0.90994 0.00009 0.00000 0.06037 0.06030 -0.84964 D15 -3.13317 0.00006 0.00000 0.05084 0.05060 -3.08257 D16 1.19510 0.00024 0.00000 0.05421 0.05384 1.24894 D17 1.13565 -0.00011 0.00000 0.05551 0.05605 1.19171 D18 -1.08758 -0.00014 0.00000 0.04598 0.04635 -1.04123 D19 -3.04249 0.00004 0.00000 0.04935 0.04959 -2.99290 D20 -0.46675 -0.00033 0.00000 -0.09763 -0.09734 -0.56409 D21 -2.62011 -0.00024 0.00000 -0.10254 -0.10198 -2.72208 D22 1.64869 -0.00026 0.00000 -0.10805 -0.10762 1.54107 D23 1.25688 -0.00033 0.00000 -0.03165 -0.03180 1.22508 D24 -0.89648 -0.00025 0.00000 -0.03657 -0.03643 -0.93291 D25 -2.91086 -0.00027 0.00000 -0.04208 -0.04207 -2.95294 D26 3.01014 0.00001 0.00000 0.02875 0.02775 3.03789 D27 0.85679 0.00010 0.00000 0.02384 0.02311 0.87990 D28 -1.15760 0.00008 0.00000 0.01832 0.01747 -1.14013 D29 1.15959 -0.00026 0.00000 -0.03305 -0.03343 1.12616 D30 -1.81337 -0.00011 0.00000 -0.03985 -0.04035 -1.85372 D31 2.97840 -0.00036 0.00000 -0.05650 -0.05649 2.92190 D32 0.00544 -0.00021 0.00000 -0.06330 -0.06341 -0.05797 D33 -0.61293 0.00002 0.00000 0.03364 0.03403 -0.57890 D34 2.69729 0.00017 0.00000 0.02684 0.02711 2.72441 D35 -0.97585 -0.00039 0.00000 0.03392 0.03334 -0.94251 D36 3.07433 -0.00017 0.00000 0.03630 0.03568 3.11001 D37 0.96642 -0.00026 0.00000 0.03485 0.03460 1.00103 D38 -3.10271 -0.00011 0.00000 0.03560 0.03547 -3.06724 D39 0.94746 0.00010 0.00000 0.03798 0.03781 0.98527 D40 -1.16044 0.00001 0.00000 0.03654 0.03673 -1.12371 D41 1.12515 -0.00007 0.00000 0.04281 0.04238 1.16753 D42 -1.10786 0.00014 0.00000 0.04519 0.04472 -1.06314 D43 3.06742 0.00005 0.00000 0.04375 0.04364 3.11106 D44 2.81844 -0.00027 0.00000 -0.08033 -0.08068 2.73776 D45 -1.44680 -0.00016 0.00000 -0.07782 -0.07804 -1.52485 D46 0.65152 0.00005 0.00000 -0.07165 -0.07182 0.57970 D47 1.03373 0.00005 0.00000 -0.02877 -0.02856 1.00517 D48 3.05168 0.00016 0.00000 -0.02626 -0.02593 3.02575 D49 -1.13318 0.00037 0.00000 -0.02009 -0.01970 -1.15289 D50 -0.75670 0.00004 0.00000 0.00648 0.00650 -0.75019 D51 1.26125 0.00015 0.00000 0.00900 0.00914 1.27039 D52 -2.92361 0.00036 0.00000 0.01517 0.01537 -2.90825 D53 -0.03263 0.00002 0.00000 -0.04155 -0.04145 -0.07408 D54 1.78035 -0.00006 0.00000 -0.10749 -0.10825 1.67209 D55 -1.88437 -0.00005 0.00000 -0.02687 -0.02696 -1.91133 D56 -1.76697 -0.00021 0.00000 -0.10327 -0.10268 -1.86964 D57 0.04601 -0.00029 0.00000 -0.16921 -0.16948 -0.12347 D58 2.66448 -0.00029 0.00000 -0.08859 -0.08819 2.57629 D59 1.85089 0.00003 0.00000 -0.03822 -0.03793 1.81296 D60 -2.61932 -0.00006 0.00000 -0.10416 -0.10473 -2.72405 D61 -0.00085 -0.00005 0.00000 -0.02354 -0.02344 -0.02429 D62 1.95885 0.00024 0.00000 0.02901 0.02827 1.98713 D63 -1.18961 0.00006 0.00000 -0.00643 -0.00690 -1.19650 D64 -2.68685 0.00018 0.00000 0.05992 0.05966 -2.62719 D65 0.44787 0.00000 0.00000 0.02448 0.02449 0.47237 D66 0.01241 -0.00009 0.00000 0.00152 0.00139 0.01379 D67 -3.13606 -0.00027 0.00000 -0.03392 -0.03378 3.11335 D68 -1.97694 -0.00016 0.00000 0.06494 0.06570 -1.91124 D69 1.13723 0.00049 0.00000 0.17406 0.17466 1.31189 D70 -0.01097 0.00017 0.00000 0.03829 0.03844 0.02747 D71 3.10319 0.00082 0.00000 0.14740 0.14741 -3.03258 D72 2.64106 0.00006 0.00000 0.11736 0.11735 2.75841 D73 -0.52796 0.00071 0.00000 0.22648 0.22632 -0.30164 D74 -0.11777 0.00026 0.00000 0.10194 0.10192 -0.01585 D75 2.03614 0.00013 0.00000 0.10478 0.10461 2.14075 D76 -2.22134 0.00021 0.00000 0.11616 0.11613 -2.10521 D77 -2.28865 0.00043 0.00000 0.11208 0.11222 -2.17643 D78 -0.13473 0.00030 0.00000 0.11492 0.11490 -0.01983 D79 1.89097 0.00038 0.00000 0.12631 0.12643 2.01739 D80 1.96021 0.00042 0.00000 0.11320 0.11319 2.07340 D81 -2.16906 0.00029 0.00000 0.11604 0.11588 -2.05319 D82 -0.14336 0.00037 0.00000 0.12743 0.12740 -0.01596 D83 -0.01931 0.00021 0.00000 0.02288 0.02261 0.00330 D84 3.12771 0.00035 0.00000 0.05093 0.05054 -3.10494 D85 0.01878 -0.00024 0.00000 -0.03759 -0.03725 -0.01846 D86 -3.10110 -0.00075 0.00000 -0.12404 -0.12331 3.05878 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.353897 0.001800 NO RMS Displacement 0.051131 0.001200 NO Predicted change in Energy=-1.649228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926633 0.701998 1.417310 2 6 0 -1.327683 1.335608 0.233861 3 6 0 -1.331242 -1.372470 0.300111 4 6 0 -0.910944 -0.694938 1.439016 5 1 0 -0.475019 1.272291 2.243166 6 1 0 -0.434861 -1.228501 2.275390 7 6 0 0.299069 0.738786 -0.959346 8 1 0 -0.043458 1.420490 -1.742727 9 6 0 0.301935 -0.648994 -1.028084 10 1 0 -0.129853 -1.262212 -1.816826 11 1 0 -1.142597 -2.452309 0.196663 12 1 0 -1.231933 2.430856 0.138942 13 6 0 -2.404819 -0.800559 -0.557815 14 1 0 -2.330905 -1.214881 -1.597277 15 1 0 -3.391515 -1.148816 -0.142146 16 6 0 -2.395252 0.718388 -0.604476 17 1 0 -2.295743 1.068272 -1.665070 18 1 0 -3.384172 1.102883 -0.226886 19 6 0 1.445865 1.123644 -0.095764 20 6 0 1.456227 -1.127247 -0.245499 21 8 0 2.121192 -0.029448 0.319723 22 8 0 1.917933 2.183337 0.275263 23 8 0 1.971139 -2.213814 -0.055860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401019 0.000000 3 C 2.390661 2.708891 0.000000 4 C 1.397193 2.397746 1.390254 0.000000 5 H 1.100557 2.183656 3.391657 2.169487 0.000000 6 H 2.169093 3.397002 2.173926 1.100393 2.501321 7 C 2.674359 2.103869 2.949839 3.044970 3.337653 8 H 3.358879 2.358674 3.692182 3.918043 4.011926 9 C 3.051969 2.861259 2.225935 2.749504 3.872476 10 H 3.866861 3.519770 2.436578 3.395940 4.798581 11 H 3.389140 3.792618 1.101063 2.164592 4.301915 12 H 2.171724 1.103516 3.808035 3.400561 2.518522 13 C 2.888569 2.519957 1.488519 2.496028 3.983256 14 H 3.838508 3.296136 2.150406 3.392007 4.937544 15 H 3.454426 3.251637 2.119042 2.976460 4.478551 16 C 2.498946 1.491131 2.514376 2.894222 3.478961 17 H 3.392593 2.148150 3.278631 3.829090 4.316361 18 H 2.983888 2.120281 3.258776 3.481989 3.820082 19 C 2.845334 2.801098 3.754947 3.349230 3.030261 20 C 3.433524 3.747745 2.850931 2.937342 3.959917 21 O 3.320986 3.710188 3.704510 3.299931 3.483457 22 O 3.404437 3.354756 4.816796 4.200159 3.229376 23 O 4.366838 4.854334 3.426411 3.584416 4.839642 6 7 8 9 10 6 H 0.000000 7 C 3.856474 0.000000 8 H 4.828625 1.093495 0.000000 9 C 3.433896 1.389484 2.216478 0.000000 10 H 4.103706 2.218837 2.685115 1.088389 0.000000 11 H 2.513902 3.687526 4.468547 2.615076 2.548748 12 H 4.311685 2.532450 2.444175 3.633205 4.321847 13 C 3.477200 3.137168 3.451536 2.751479 2.640776 14 H 4.311928 3.337744 3.492671 2.752463 2.212481 15 H 3.820030 4.225076 4.513611 3.830963 3.668222 16 C 3.990882 2.717668 2.705457 3.053522 3.244164 17 H 4.925979 2.709181 2.280982 3.178472 3.185163 18 H 4.516101 3.772973 3.682257 4.159131 4.325757 19 C 3.833026 1.486281 2.240243 2.306523 3.337252 20 C 3.152990 2.308824 3.313866 1.474298 2.236724 21 O 3.434497 2.355065 3.322909 2.347364 3.339424 22 O 4.601824 2.496339 2.915695 3.511733 4.521292 23 O 3.492049 3.511403 4.484672 2.485986 2.901847 11 12 13 14 15 11 H 0.000000 12 H 4.884323 0.000000 13 C 2.211496 3.507589 0.000000 14 H 2.482242 4.184925 1.121431 0.000000 15 H 2.621358 4.190091 1.125892 1.801851 0.000000 16 C 3.502040 2.199666 1.519694 2.174241 2.166273 17 H 4.146116 2.498558 2.174957 2.284429 2.904392 18 H 4.224149 2.555284 2.166042 2.891258 2.253305 19 C 4.424149 2.989062 4.329413 4.689055 5.344761 20 C 2.950455 4.475946 3.887407 4.022108 4.848891 21 O 4.066659 4.162838 4.674340 4.990121 5.644134 22 O 5.555379 3.162515 5.318256 5.753862 6.282334 23 O 3.133050 5.645403 4.625824 4.677758 5.468064 16 17 18 19 20 16 C 0.000000 17 H 1.121240 0.000000 18 H 1.126220 1.803953 0.000000 19 C 3.895793 4.057761 4.831861 0.000000 20 C 4.285921 4.573047 5.329473 2.255890 0.000000 21 O 4.670297 4.965250 5.647122 1.399399 1.402432 22 O 4.639352 4.771094 5.434322 1.217973 3.382947 23 O 5.288115 5.618534 6.301514 3.378777 1.217262 21 22 23 21 O 0.000000 22 O 2.222546 0.000000 23 O 2.221493 4.409922 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 -0.868659 0.797245 1.381489 2 6 0 -1.302874 1.357379 0.172951 3 6 0 -1.307712 -1.341346 0.407363 4 6 0 -0.853996 -0.595691 1.489466 5 1 0 -0.392781 1.416348 2.157039 6 1 0 -0.354656 -1.077732 2.343375 7 6 0 0.288142 0.682845 -1.027021 8 1 0 -0.075998 1.315633 -1.841092 9 6 0 0.287393 -0.706529 -1.009477 10 1 0 -0.167649 -1.366229 -1.745903 11 1 0 -1.123395 -2.426077 0.365824 12 1 0 -1.208607 2.444338 0.007478 13 6 0 -2.404873 -0.820598 -0.453303 14 1 0 -2.361409 -1.298843 -1.466713 15 1 0 -3.379601 -1.139463 0.011309 16 6 0 -2.394866 0.692491 -0.594480 17 1 0 -2.325526 0.975588 -1.677175 18 1 0 -3.372049 1.102605 -0.213309 19 6 0 1.459781 1.117152 -0.222242 20 6 0 1.463177 -1.138714 -0.232107 21 8 0 2.145434 -0.009931 0.244537 22 8 0 1.943584 2.196424 0.068560 23 8 0 1.982057 -2.212940 0.009820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682089 0.8557497 0.6528854 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 469.1917446435 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.015652 0.001932 -0.005574 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) = -0.497174856047E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830081 0.003215123 -0.005081915 2 6 -0.002769411 0.000182823 0.009574670 3 6 0.001450307 -0.000437077 0.000182938 4 6 -0.000586574 -0.000664192 -0.001153295 5 1 -0.000277142 0.000668917 -0.000688750 6 1 0.000076809 -0.000484691 -0.000227831 7 6 -0.005065944 0.018502687 -0.003969311 8 1 -0.001205084 0.001229113 -0.000948272 9 6 -0.009604510 -0.017616684 -0.003833958 10 1 -0.001218974 -0.002045251 -0.002081594 11 1 -0.000040778 -0.000515108 -0.000085338 12 1 0.001977434 -0.000377892 0.000100607 13 6 0.000677784 -0.001088317 0.000065531 14 1 -0.000183883 -0.000604307 -0.000556668 15 1 -0.000194752 -0.000563297 0.000018311 16 6 -0.000083788 0.001111926 -0.000142353 17 1 -0.000253055 0.000318055 -0.000811431 18 1 0.000028937 0.000226747 -0.000369044 19 6 0.003830557 0.008828421 -0.000302305 20 6 0.004626127 -0.007630310 -0.002395538 21 8 0.005244288 0.000610473 0.006193868 22 8 0.001885712 0.007701847 0.002858688 23 8 0.002516022 -0.010569006 0.003652990 ------------------------------------------------------------------- Cartesian Forces: Max 0.018502687 RMS 0.004525206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021849003 RMS 0.003030453 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 6 8 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08660 -0.01431 0.00361 0.00849 0.01067 Eigenvalues --- 0.01662 0.01854 0.02005 0.02105 0.02224 Eigenvalues --- 0.02812 0.03007 0.03119 0.03685 0.03730 Eigenvalues --- 0.04178 0.04839 0.04995 0.05080 0.05409 Eigenvalues --- 0.06927 0.07002 0.07338 0.07574 0.08164 Eigenvalues --- 0.08562 0.08614 0.08651 0.09739 0.10778 Eigenvalues --- 0.11347 0.12877 0.13021 0.14852 0.15740 Eigenvalues --- 0.15765 0.20100 0.21950 0.24921 0.24976 Eigenvalues --- 0.27381 0.29425 0.31192 0.31252 0.31328 Eigenvalues --- 0.31381 0.31442 0.31750 0.32184 0.33179 Eigenvalues --- 0.33419 0.33451 0.33747 0.33879 0.33909 Eigenvalues --- 0.33965 0.34540 0.43193 0.43696 0.48615 Eigenvalues --- 0.54632 0.94958 0.95458 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D65 D60 1 0.53692 0.53146 0.16062 -0.15585 -0.14384 R13 D64 R7 R1 D6 1 -0.14160 -0.13918 -0.13865 -0.13675 -0.13393 RFO step: Lambda0=1.367147289D-05 Lambda=-1.50243113D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07793894 RMS(Int)= 0.00265272 Iteration 2 RMS(Cart)= 0.00369005 RMS(Int)= 0.00073218 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00073216 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64754 -0.00525 0.00000 -0.02271 -0.02299 2.62456 R2 2.64031 0.00367 0.00000 0.01657 0.01649 2.65680 R3 2.07975 -0.00028 0.00000 -0.00133 -0.00133 2.07842 R4 3.97574 0.00164 0.00000 -0.07286 -0.07324 3.90249 R5 2.08534 -0.00021 0.00000 0.00149 0.00149 2.08683 R6 2.81783 0.00207 0.00000 0.01773 0.01794 2.83577 R7 2.62720 -0.00010 0.00000 -0.00734 -0.00712 2.62008 R8 4.20641 -0.00202 0.00000 0.12556 0.12559 4.33199 R9 2.08071 0.00051 0.00000 0.00179 0.00179 2.08249 R10 2.81289 0.00044 0.00000 0.00367 0.00407 2.81696 R11 2.07944 0.00010 0.00000 0.00076 0.00076 2.08020 R12 2.06641 0.00182 0.00000 0.01278 0.01278 2.07918 R13 2.62575 0.02185 0.00000 0.10867 0.10769 2.73343 R14 2.80866 0.01021 0.00000 0.06254 0.06223 2.87089 R15 2.05676 0.00314 0.00000 0.01196 0.01196 2.06872 R16 2.78602 0.01223 0.00000 0.05453 0.05473 2.84075 R17 2.11920 0.00073 0.00000 0.00382 0.00382 2.12301 R18 2.12763 0.00035 0.00000 0.00361 0.00361 2.13123 R19 2.87181 0.00380 0.00000 0.02442 0.02512 2.89693 R20 2.11884 0.00084 0.00000 0.00514 0.00514 2.12397 R21 2.12825 -0.00007 0.00000 0.00091 0.00091 2.12915 R22 2.64448 0.01202 0.00000 0.04391 0.04395 2.68843 R23 2.30164 0.00830 0.00000 0.01540 0.01540 2.31703 R24 2.65021 0.01302 0.00000 0.05549 0.05583 2.70604 R25 2.30029 0.01107 0.00000 0.02094 0.02094 2.32123 A1 2.05839 0.00140 0.00000 0.00820 0.00772 2.06612 A2 2.11412 -0.00165 0.00000 -0.00724 -0.00709 2.10702 A3 2.09650 0.00036 0.00000 0.00067 0.00086 2.09736 A4 1.70060 0.00039 0.00000 0.00348 0.00269 1.70330 A5 2.09057 0.00017 0.00000 -0.01171 -0.01196 2.07861 A6 2.08593 -0.00084 0.00000 0.00075 0.00036 2.08629 A7 1.73724 -0.00131 0.00000 0.02058 0.02163 1.75888 A8 1.68837 0.00023 0.00000 0.01458 0.01409 1.70246 A9 2.00930 0.00098 0.00000 -0.00669 -0.00668 2.00262 A10 1.67962 0.00048 0.00000 -0.00696 -0.00672 1.67290 A11 2.09800 0.00109 0.00000 0.01341 0.01273 2.11074 A12 2.09781 -0.00174 0.00000 -0.00760 -0.00815 2.08966 A13 1.70822 -0.00148 0.00000 -0.01607 -0.01497 1.69325 A14 1.63122 0.00110 0.00000 -0.02941 -0.03106 1.60016 A15 2.03334 0.00059 0.00000 0.01219 0.01201 2.04535 A16 2.06137 0.00106 0.00000 0.01074 0.01076 2.07213 A17 2.09608 0.00014 0.00000 -0.00474 -0.00514 2.09095 A18 2.11431 -0.00111 0.00000 -0.00112 -0.00133 2.11298 A19 1.55805 0.00088 0.00000 0.01839 0.01999 1.57804 A20 1.88913 -0.00213 0.00000 -0.01043 -0.01322 1.87591 A21 1.76564 0.00054 0.00000 0.04023 0.04118 1.80682 A22 2.19921 0.00031 0.00000 -0.00058 -0.00108 2.19813 A23 2.09038 -0.00049 0.00000 -0.02001 -0.02095 2.06943 A24 1.86061 0.00052 0.00000 -0.00526 -0.00473 1.85588 A25 1.86878 -0.00164 0.00000 -0.01742 -0.02008 1.84870 A26 1.52900 0.00023 0.00000 -0.02766 -0.02641 1.50259 A27 1.72367 0.00071 0.00000 -0.03038 -0.02856 1.69511 A28 2.21150 0.00069 0.00000 0.02074 0.01941 2.23091 A29 1.87481 -0.00016 0.00000 0.00517 0.00481 1.87962 A30 2.10891 -0.00021 0.00000 0.00776 0.00617 2.11509 A31 1.92277 -0.00044 0.00000 0.00080 0.00081 1.92358 A32 1.87595 -0.00004 0.00000 -0.00721 -0.00669 1.86926 A33 1.97924 0.00029 0.00000 0.00019 -0.00075 1.97849 A34 1.86052 -0.00014 0.00000 -0.00237 -0.00251 1.85801 A35 1.91814 0.00101 0.00000 0.01019 0.01045 1.92859 A36 1.90288 -0.00074 0.00000 -0.00227 -0.00199 1.90089 A37 1.98337 0.00050 0.00000 0.00504 0.00400 1.98737 A38 1.91676 0.00018 0.00000 -0.00479 -0.00419 1.91257 A39 1.87429 -0.00040 0.00000 -0.00312 -0.00310 1.87118 A40 1.91931 0.00021 0.00000 -0.00154 -0.00166 1.91764 A41 1.90225 -0.00043 0.00000 0.00249 0.00324 1.90548 A42 1.86349 -0.00012 0.00000 0.00182 0.00166 1.86514 A43 1.90869 -0.00269 0.00000 -0.01757 -0.01821 1.89048 A44 2.34808 0.00020 0.00000 -0.00218 -0.00196 2.34612 A45 2.02575 0.00254 0.00000 0.02046 0.02071 2.04646 A46 1.90841 -0.00353 0.00000 -0.02406 -0.02435 1.88406 A47 2.35104 0.00102 0.00000 0.01076 0.01025 2.36129 A48 2.02125 0.00261 0.00000 0.01688 0.01639 2.03765 A49 1.87185 0.00587 0.00000 0.04077 0.04077 1.91262 D1 -1.16708 -0.00126 0.00000 -0.02469 -0.02359 -1.19067 D2 -3.00837 0.00001 0.00000 -0.04791 -0.04736 -3.05573 D3 0.61513 -0.00097 0.00000 -0.00523 -0.00524 0.60989 D4 1.79459 -0.00053 0.00000 -0.01432 -0.01384 1.78075 D5 -0.04670 0.00074 0.00000 -0.03754 -0.03761 -0.08431 D6 -2.70639 -0.00024 0.00000 0.00515 0.00451 -2.70187 D7 -0.03254 0.00020 0.00000 -0.04463 -0.04508 -0.07762 D8 2.94909 0.00068 0.00000 -0.01079 -0.01168 2.93740 D9 -2.99610 -0.00030 0.00000 -0.05404 -0.05392 -3.05002 D10 -0.01447 0.00018 0.00000 -0.02020 -0.02052 -0.03499 D11 -2.97885 -0.00039 0.00000 0.10424 0.10386 -2.87499 D12 1.07140 -0.00057 0.00000 0.09988 0.10017 1.17157 D13 -0.88027 -0.00065 0.00000 0.09184 0.09232 -0.78795 D14 -0.84964 -0.00045 0.00000 0.09829 0.09785 -0.75179 D15 -3.08257 -0.00062 0.00000 0.09392 0.09417 -2.98841 D16 1.24894 -0.00070 0.00000 0.08589 0.08631 1.33525 D17 1.19171 0.00034 0.00000 0.09946 0.09964 1.29135 D18 -1.04123 0.00016 0.00000 0.09509 0.09595 -0.94528 D19 -2.99290 0.00008 0.00000 0.08706 0.08810 -2.90480 D20 -0.56409 0.00091 0.00000 0.06755 0.06748 -0.49662 D21 -2.72208 0.00014 0.00000 0.06959 0.06997 -2.65211 D22 1.54107 0.00041 0.00000 0.07166 0.07188 1.61296 D23 1.22508 0.00130 0.00000 0.08066 0.07933 1.30441 D24 -0.93291 0.00052 0.00000 0.08270 0.08183 -0.85108 D25 -2.95294 0.00079 0.00000 0.08477 0.08374 -2.86920 D26 3.03789 0.00016 0.00000 0.10980 0.10936 -3.13594 D27 0.87990 -0.00061 0.00000 0.11183 0.11186 0.99176 D28 -1.14013 -0.00035 0.00000 0.11390 0.11377 -1.02636 D29 1.12616 0.00176 0.00000 -0.00846 -0.01014 1.11601 D30 -1.85372 0.00115 0.00000 -0.04233 -0.04363 -1.89735 D31 2.92190 0.00058 0.00000 -0.02852 -0.02908 2.89282 D32 -0.05797 -0.00003 0.00000 -0.06239 -0.06257 -0.12054 D33 -0.57890 0.00052 0.00000 0.03164 0.03149 -0.54741 D34 2.72441 -0.00009 0.00000 -0.00224 -0.00199 2.72241 D35 -0.94251 0.00128 0.00000 0.10966 0.10887 -0.83364 D36 3.11001 0.00077 0.00000 0.10072 0.10042 -3.07276 D37 1.00103 0.00092 0.00000 0.09844 0.09816 1.09918 D38 -3.06724 0.00036 0.00000 0.10087 0.10033 -2.96691 D39 0.98527 -0.00015 0.00000 0.09192 0.09188 1.07715 D40 -1.12371 0.00000 0.00000 0.08965 0.08962 -1.03409 D41 1.16753 -0.00024 0.00000 0.09619 0.09521 1.26274 D42 -1.06314 -0.00075 0.00000 0.08724 0.08676 -0.97638 D43 3.11106 -0.00060 0.00000 0.08497 0.08450 -3.08762 D44 2.73776 0.00008 0.00000 0.04176 0.04147 2.77923 D45 -1.52485 -0.00034 0.00000 0.03534 0.03519 -1.48965 D46 0.57970 -0.00113 0.00000 0.02764 0.02767 0.60737 D47 1.00517 -0.00087 0.00000 0.06870 0.06866 1.07383 D48 3.02575 -0.00129 0.00000 0.06228 0.06239 3.08813 D49 -1.15289 -0.00207 0.00000 0.05458 0.05486 -1.09803 D50 -0.75019 0.00014 0.00000 0.10020 0.10017 -0.65003 D51 1.27039 -0.00028 0.00000 0.09377 0.09389 1.36427 D52 -2.90825 -0.00106 0.00000 0.08608 0.08636 -2.82189 D53 -0.07408 0.00034 0.00000 -0.11455 -0.11391 -0.18799 D54 1.67209 -0.00038 0.00000 -0.15611 -0.15716 1.51493 D55 -1.91133 0.00027 0.00000 -0.07539 -0.07579 -1.98713 D56 -1.86964 0.00076 0.00000 -0.13024 -0.12917 -1.99881 D57 -0.12347 0.00005 0.00000 -0.17180 -0.17242 -0.29589 D58 2.57629 0.00070 0.00000 -0.09108 -0.09105 2.48524 D59 1.81296 0.00028 0.00000 -0.07566 -0.07496 1.73800 D60 -2.72405 -0.00043 0.00000 -0.11722 -0.11821 -2.84226 D61 -0.02429 0.00022 0.00000 -0.03650 -0.03684 -0.06113 D62 1.98713 -0.00227 0.00000 0.03561 0.03326 2.02039 D63 -1.19650 -0.00075 0.00000 0.05872 0.05707 -1.13944 D64 -2.62719 -0.00104 0.00000 0.07611 0.07509 -2.55210 D65 0.47237 0.00048 0.00000 0.09922 0.09889 0.57126 D66 0.01379 -0.00033 0.00000 0.03244 0.03251 0.04630 D67 3.11335 0.00119 0.00000 0.05555 0.05632 -3.11352 D68 -1.91124 0.00137 0.00000 0.05834 0.05994 -1.85131 D69 1.31189 -0.00046 0.00000 -0.00081 0.00073 1.31262 D70 0.02747 -0.00018 0.00000 0.02888 0.02839 0.05586 D71 -3.03258 -0.00200 0.00000 -0.03028 -0.03081 -3.06339 D72 2.75841 0.00070 0.00000 0.10790 0.10732 2.86573 D73 -0.30164 -0.00112 0.00000 0.04874 0.04812 -0.25353 D74 -0.01585 -0.00035 0.00000 -0.07428 -0.07472 -0.09057 D75 2.14075 0.00041 0.00000 -0.07808 -0.07859 2.06216 D76 -2.10521 0.00013 0.00000 -0.07531 -0.07566 -2.18087 D77 -2.17643 -0.00076 0.00000 -0.08324 -0.08328 -2.25972 D78 -0.01983 0.00000 0.00000 -0.08704 -0.08715 -0.10698 D79 2.01739 -0.00028 0.00000 -0.08428 -0.08422 1.93317 D80 2.07340 -0.00074 0.00000 -0.08485 -0.08502 1.98837 D81 -2.05319 0.00002 0.00000 -0.08865 -0.08889 -2.14208 D82 -0.01596 -0.00026 0.00000 -0.08589 -0.08596 -0.10192 D83 0.00330 0.00025 0.00000 -0.01424 -0.01498 -0.01168 D84 -3.10494 -0.00092 0.00000 -0.03217 -0.03368 -3.13862 D85 -0.01846 -0.00011 0.00000 -0.00851 -0.00798 -0.02644 D86 3.05878 0.00131 0.00000 0.03829 0.03878 3.09756 Item Value Threshold Converged? Maximum Force 0.021849 0.000450 NO RMS Force 0.003030 0.000300 NO Maximum Displacement 0.383747 0.001800 NO RMS Displacement 0.078272 0.001200 NO Predicted change in Energy=-8.102994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946253 0.744517 1.391876 2 6 0 -1.339074 1.343982 0.202233 3 6 0 -1.328826 -1.386083 0.349386 4 6 0 -0.896284 -0.659389 1.448097 5 1 0 -0.530062 1.345773 2.213429 6 1 0 -0.409600 -1.155779 2.301611 7 6 0 0.309096 0.818150 -0.925473 8 1 0 0.032411 1.559373 -1.690064 9 6 0 0.283989 -0.618967 -1.087773 10 1 0 -0.233576 -1.198493 -1.858930 11 1 0 -1.096235 -2.458899 0.252477 12 1 0 -1.304062 2.444538 0.118337 13 6 0 -2.417271 -0.844457 -0.513186 14 1 0 -2.389362 -1.331637 -1.525124 15 1 0 -3.395934 -1.145638 -0.040488 16 6 0 -2.380952 0.681894 -0.650998 17 1 0 -2.221953 0.964684 -1.727117 18 1 0 -3.379699 1.104896 -0.346000 19 6 0 1.480095 1.124032 -0.007215 20 6 0 1.469649 -1.182283 -0.355194 21 8 0 2.142720 -0.098172 0.294602 22 8 0 1.944898 2.149495 0.478333 23 8 0 1.963015 -2.299173 -0.221149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388855 0.000000 3 C 2.402625 2.734048 0.000000 4 C 1.405919 2.400361 1.386486 0.000000 5 H 1.099852 2.167813 3.402311 2.177275 0.000000 6 H 2.174106 3.394129 2.170069 1.100796 2.506003 7 C 2.636557 2.065111 3.027655 3.044650 3.291699 8 H 3.334686 2.346946 3.832498 3.953914 3.949590 9 C 3.085652 2.855104 2.292393 2.797376 3.926936 10 H 3.853691 3.454663 2.472128 3.415587 4.810957 11 H 3.403322 3.810958 1.102009 2.169729 4.317571 12 H 2.154066 1.104304 3.837663 3.401309 2.489130 13 C 2.884093 2.542361 1.490671 2.488831 3.974053 14 H 3.860294 3.353477 2.154411 3.394295 4.960071 15 H 3.409588 3.238487 2.117251 2.949674 4.415937 16 C 2.497121 1.500624 2.526710 2.899909 3.474402 17 H 3.376981 2.155396 3.261233 3.804864 4.305302 18 H 3.011934 2.126470 3.300700 3.535369 3.837855 19 C 2.826421 2.835482 3.783898 3.308428 3.003525 20 C 3.549844 3.818594 2.892997 3.020416 4.121618 21 O 3.384656 3.769778 3.703154 3.298645 3.593138 22 O 3.341748 3.392573 4.820188 4.111275 3.127611 23 O 4.508851 4.935141 3.463446 3.694707 5.042642 6 7 8 9 10 6 H 0.000000 7 C 3.850583 0.000000 8 H 4.847773 1.100257 0.000000 9 C 3.501023 1.446471 2.274030 0.000000 10 H 4.164482 2.287506 2.775805 1.094717 0.000000 11 H 2.523597 3.755205 4.603674 2.662073 2.605923 12 H 4.304536 2.517331 2.416608 3.655363 4.281028 13 C 3.471419 3.219832 3.628276 2.770884 2.589380 14 H 4.312109 3.501834 3.774935 2.801068 2.185536 15 H 3.795224 4.285663 4.668162 3.862126 3.648291 16 C 3.997645 2.707445 2.770190 2.997485 3.099383 17 H 4.900166 2.659006 2.331778 3.032566 2.941148 18 H 4.576241 3.745026 3.695343 4.116375 4.182421 19 C 3.754885 1.519211 2.262143 2.374094 3.429233 20 C 3.254365 2.381981 3.371084 1.503259 2.272105 21 O 3.414815 2.385458 3.337628 2.374252 3.390456 22 O 4.448914 2.533575 2.950898 3.588272 4.627913 23 O 3.647049 3.598503 4.557776 2.528489 2.952767 11 12 13 14 15 11 H 0.000000 12 H 4.909672 0.000000 13 C 2.222116 3.529241 0.000000 14 H 2.470377 4.258913 1.123451 0.000000 15 H 2.664413 4.158187 1.127801 1.803309 0.000000 16 C 3.511601 2.204197 1.532990 2.195102 2.177793 17 H 4.111806 2.537360 2.187411 2.311258 2.945574 18 H 4.274695 2.513667 2.180412 2.882324 2.271234 19 C 4.420668 3.083996 4.395500 4.827738 5.378491 20 C 2.929636 4.590374 3.904770 4.035221 4.875887 21 O 4.008196 4.286811 4.690734 5.037123 5.646783 22 O 5.526011 3.282132 5.382878 5.909140 6.296949 23 O 3.099813 5.769908 4.624758 4.645391 5.484670 16 17 18 19 20 16 C 0.000000 17 H 1.123959 0.000000 18 H 1.126699 1.807628 0.000000 19 C 3.939242 4.085170 4.871626 0.000000 20 C 4.288330 4.485483 5.361665 2.332442 0.000000 21 O 4.686818 4.926193 5.688133 1.422655 1.431976 22 O 4.705552 4.861115 5.488356 1.226121 3.467185 23 O 5.285978 5.516761 6.336234 3.463714 1.228341 21 22 23 21 O 0.000000 22 O 2.263824 0.000000 23 O 2.267752 4.503360 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 -0.904380 0.932755 1.291643 2 6 0 -1.336425 1.365705 0.044724 3 6 0 -1.291982 -1.320351 0.552804 4 6 0 -0.837381 -0.450782 1.532361 5 1 0 -0.472374 1.641004 2.013744 6 1 0 -0.321914 -0.825622 2.429879 7 6 0 0.285753 0.706497 -1.050113 8 1 0 -0.020061 1.337348 -1.898093 9 6 0 0.272054 -0.739581 -1.019318 10 1 0 -0.260132 -1.420325 -1.691458 11 1 0 -1.050317 -2.394799 0.592584 12 1 0 -1.315892 2.445535 -0.185569 13 6 0 -2.409694 -0.906264 -0.342379 14 1 0 -2.404300 -1.523555 -1.281029 15 1 0 -3.371576 -1.148980 0.194097 16 6 0 -2.394042 0.588397 -0.682676 17 1 0 -2.267886 0.726620 -1.790946 18 1 0 -3.388616 1.040941 -0.407947 19 6 0 1.478160 1.140370 -0.214696 20 6 0 1.483596 -1.191754 -0.252838 21 8 0 2.162304 -0.025944 0.227577 22 8 0 1.944813 2.224682 0.116779 23 8 0 1.992771 -2.277252 0.014103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305266 0.8472348 0.6401368 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1563911586 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.022488 0.000123 -0.002492 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.442844897789E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 0.003280517 -0.013127944 0.007297883 2 6 -0.009120356 0.000829583 -0.007372788 3 6 0.005176883 0.005838128 -0.007313520 4 6 -0.001624532 0.006255494 0.001695759 5 1 0.000857636 -0.000017440 0.000450523 6 1 0.000765709 0.000017052 -0.000685525 7 6 0.012529140 -0.033709089 0.005402674 8 1 -0.000100647 -0.004673797 0.002340680 9 6 0.012410995 0.026321065 0.018548587 10 1 0.004029958 0.004891883 0.001805804 11 1 -0.001366153 0.000684389 0.000774080 12 1 0.002198194 -0.000123401 -0.001528811 13 6 0.001228543 0.005256773 0.001178711 14 1 -0.000075885 0.001753953 0.000827359 15 1 0.000693320 0.000397732 -0.000735844 16 6 0.002659483 -0.004294806 0.000872487 17 1 -0.000354029 -0.000814015 0.001341606 18 1 0.000924582 -0.001326670 -0.000654180 19 6 -0.002761887 -0.017355388 -0.008077090 20 6 -0.006078158 0.017322621 -0.001030048 21 8 -0.011415434 0.001107144 -0.008032038 22 8 -0.005685503 -0.016959594 -0.006457670 23 8 -0.008172376 0.021726328 -0.000648637 ------------------------------------------------------------------- Cartesian Forces: Max 0.033709089 RMS 0.008517954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042750051 RMS 0.006191074 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08630 -0.01049 0.00437 0.00941 0.01067 Eigenvalues --- 0.01665 0.01857 0.02003 0.02096 0.02213 Eigenvalues --- 0.02726 0.03045 0.03134 0.03670 0.03769 Eigenvalues --- 0.04227 0.04811 0.05007 0.05078 0.05405 Eigenvalues --- 0.06894 0.06975 0.07311 0.07686 0.08099 Eigenvalues --- 0.08536 0.08623 0.08691 0.09732 0.10923 Eigenvalues --- 0.11358 0.12942 0.13169 0.14954 0.15766 Eigenvalues --- 0.15839 0.20082 0.21954 0.24984 0.25015 Eigenvalues --- 0.27343 0.29437 0.31195 0.31258 0.31381 Eigenvalues --- 0.31413 0.31468 0.32137 0.32188 0.33184 Eigenvalues --- 0.33428 0.33479 0.33820 0.33881 0.33926 Eigenvalues --- 0.34118 0.35483 0.43597 0.45823 0.50743 Eigenvalues --- 0.54762 0.94963 0.96504 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D65 D60 1 0.53528 0.53330 0.15883 -0.15028 -0.14736 R13 R7 R1 D64 D3 1 -0.14208 -0.13944 -0.13597 -0.13555 -0.13467 RFO step: Lambda0=3.269232757D-05 Lambda=-1.54727357D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08176821 RMS(Int)= 0.00276421 Iteration 2 RMS(Cart)= 0.00348383 RMS(Int)= 0.00075113 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00075111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62456 0.00787 0.00000 0.01707 0.01765 2.64220 R2 2.65680 -0.01179 0.00000 -0.02000 -0.01884 2.63796 R3 2.07842 0.00065 0.00000 0.00171 0.00171 2.08013 R4 3.90249 0.00011 0.00000 0.02799 0.02740 3.92990 R5 2.08683 0.00006 0.00000 0.00019 0.00019 2.08702 R6 2.83577 -0.00559 0.00000 -0.01228 -0.01274 2.82303 R7 2.62008 -0.00187 0.00000 -0.00155 -0.00108 2.61900 R8 4.33199 -0.00449 0.00000 -0.07622 -0.07597 4.25603 R9 2.08249 -0.00102 0.00000 -0.00066 -0.00066 2.08184 R10 2.81696 -0.00286 0.00000 -0.00700 -0.00715 2.80981 R11 2.08020 -0.00020 0.00000 -0.00099 -0.00099 2.07921 R12 2.07918 -0.00475 0.00000 -0.01462 -0.01462 2.06457 R13 2.73343 -0.04275 0.00000 -0.12279 -0.12320 2.61024 R14 2.87089 -0.02151 0.00000 -0.06070 -0.06072 2.81018 R15 2.06872 -0.00577 0.00000 -0.01352 -0.01352 2.05519 R16 2.84075 -0.02524 0.00000 -0.07205 -0.07209 2.76865 R17 2.12301 -0.00151 0.00000 -0.00561 -0.00561 2.11740 R18 2.13123 -0.00102 0.00000 -0.00331 -0.00331 2.12792 R19 2.89693 -0.01088 0.00000 -0.03448 -0.03519 2.86174 R20 2.12397 -0.00154 0.00000 -0.00317 -0.00317 2.12080 R21 2.12915 -0.00149 0.00000 -0.00714 -0.00714 2.12201 R22 2.68843 -0.02571 0.00000 -0.06174 -0.06164 2.62678 R23 2.31703 -0.01890 0.00000 -0.02287 -0.02287 2.29416 R24 2.70604 -0.02549 0.00000 -0.05779 -0.05772 2.64832 R25 2.32123 -0.02311 0.00000 -0.02690 -0.02690 2.29433 A1 2.06612 -0.00245 0.00000 -0.00830 -0.00898 2.05714 A2 2.10702 0.00172 0.00000 0.00427 0.00465 2.11167 A3 2.09736 0.00052 0.00000 0.00213 0.00232 2.09968 A4 1.70330 -0.00129 0.00000 -0.03547 -0.03526 1.66804 A5 2.07861 -0.00061 0.00000 0.00209 0.00212 2.08073 A6 2.08629 0.00230 0.00000 0.02372 0.02260 2.10889 A7 1.75888 0.00137 0.00000 0.01092 0.01191 1.77079 A8 1.70246 -0.00197 0.00000 -0.02136 -0.02236 1.68011 A9 2.00262 -0.00069 0.00000 -0.00209 -0.00212 2.00050 A10 1.67290 -0.00021 0.00000 0.02293 0.02176 1.69466 A11 2.11074 -0.00201 0.00000 -0.00805 -0.00764 2.10309 A12 2.08966 0.00315 0.00000 -0.00436 -0.00534 2.08433 A13 1.69325 0.00197 0.00000 0.00585 0.00646 1.69971 A14 1.60016 -0.00140 0.00000 0.00020 0.00078 1.60094 A15 2.04535 -0.00122 0.00000 0.00387 0.00398 2.04933 A16 2.07213 -0.00172 0.00000 -0.00912 -0.00988 2.06225 A17 2.09095 0.00096 0.00000 0.00510 0.00543 2.09638 A18 2.11298 0.00056 0.00000 0.00205 0.00230 2.11528 A19 1.57804 -0.00082 0.00000 0.00397 0.00529 1.58332 A20 1.87591 0.00257 0.00000 -0.01599 -0.01884 1.85706 A21 1.80682 -0.00037 0.00000 0.06369 0.06482 1.87164 A22 2.19813 -0.00078 0.00000 -0.00694 -0.00684 2.19129 A23 2.06943 0.00133 0.00000 -0.01384 -0.01523 2.05420 A24 1.85588 -0.00128 0.00000 -0.00690 -0.00653 1.84935 A25 1.84870 0.00387 0.00000 0.02114 0.01846 1.86716 A26 1.50259 -0.00077 0.00000 0.00146 0.00292 1.50551 A27 1.69511 -0.00214 0.00000 -0.05561 -0.05399 1.64112 A28 2.23091 -0.00135 0.00000 -0.01656 -0.01644 2.21447 A29 1.87962 -0.00044 0.00000 0.00087 0.00083 1.88045 A30 2.11509 0.00147 0.00000 0.02693 0.02648 2.14157 A31 1.92358 0.00085 0.00000 0.00739 0.00856 1.93213 A32 1.86926 0.00015 0.00000 0.00346 0.00374 1.87301 A33 1.97849 -0.00017 0.00000 -0.00723 -0.00968 1.96881 A34 1.85801 0.00004 0.00000 -0.00031 -0.00070 1.85731 A35 1.92859 -0.00193 0.00000 -0.00712 -0.00687 1.92171 A36 1.90089 0.00115 0.00000 0.00458 0.00582 1.90671 A37 1.98737 -0.00148 0.00000 -0.00267 -0.00502 1.98235 A38 1.91257 0.00062 0.00000 0.00235 0.00259 1.91516 A39 1.87118 0.00114 0.00000 0.01276 0.01383 1.88501 A40 1.91764 -0.00075 0.00000 -0.01273 -0.01221 1.90543 A41 1.90548 0.00079 0.00000 0.00526 0.00609 1.91158 A42 1.86514 -0.00020 0.00000 -0.00445 -0.00482 1.86033 A43 1.89048 0.00656 0.00000 0.02907 0.02857 1.91905 A44 2.34612 -0.00079 0.00000 -0.00521 -0.00579 2.34032 A45 2.04646 -0.00577 0.00000 -0.02293 -0.02355 2.02291 A46 1.88406 0.00769 0.00000 0.02844 0.02840 1.91245 A47 2.36129 -0.00133 0.00000 -0.00269 -0.00271 2.35859 A48 2.03765 -0.00637 0.00000 -0.02553 -0.02554 2.01211 A49 1.91262 -0.01249 0.00000 -0.05166 -0.05145 1.86118 D1 -1.19067 0.00274 0.00000 0.00846 0.01015 -1.18052 D2 -3.05573 0.00211 0.00000 0.01694 0.01723 -3.03850 D3 0.60989 0.00024 0.00000 -0.03211 -0.03265 0.57724 D4 1.78075 0.00143 0.00000 -0.00400 -0.00251 1.77824 D5 -0.08431 0.00080 0.00000 0.00447 0.00456 -0.07974 D6 -2.70187 -0.00107 0.00000 -0.04457 -0.04532 -2.74719 D7 -0.07762 0.00087 0.00000 -0.00557 -0.00516 -0.08279 D8 2.93740 -0.00084 0.00000 -0.02291 -0.02274 2.91466 D9 -3.05002 0.00205 0.00000 0.00660 0.00716 -3.04285 D10 -0.03499 0.00035 0.00000 -0.01074 -0.01041 -0.04540 D11 -2.87499 0.00006 0.00000 0.09647 0.09596 -2.77903 D12 1.17157 0.00057 0.00000 0.10646 0.10593 1.27750 D13 -0.78795 0.00116 0.00000 0.09244 0.09247 -0.69549 D14 -0.75179 -0.00061 0.00000 0.09082 0.09062 -0.66117 D15 -2.98841 -0.00009 0.00000 0.10081 0.10059 -2.88782 D16 1.33525 0.00050 0.00000 0.08679 0.08713 1.42238 D17 1.29135 -0.00155 0.00000 0.08532 0.08491 1.37626 D18 -0.94528 -0.00104 0.00000 0.09530 0.09488 -0.85039 D19 -2.90480 -0.00045 0.00000 0.08128 0.08142 -2.82339 D20 -0.49662 -0.00031 0.00000 0.10493 0.10512 -0.39150 D21 -2.65211 0.00126 0.00000 0.12171 0.12265 -2.52946 D22 1.61296 0.00055 0.00000 0.11883 0.11939 1.73235 D23 1.30441 -0.00243 0.00000 0.05635 0.05510 1.35952 D24 -0.85108 -0.00085 0.00000 0.07313 0.07263 -0.77845 D25 -2.86920 -0.00156 0.00000 0.07024 0.06938 -2.79982 D26 -3.13594 -0.00208 0.00000 0.05715 0.05659 -3.07934 D27 0.99176 -0.00050 0.00000 0.07393 0.07412 1.06588 D28 -1.02636 -0.00121 0.00000 0.07104 0.07087 -0.95549 D29 1.11601 -0.00224 0.00000 -0.01513 -0.01522 1.10080 D30 -1.89735 -0.00054 0.00000 0.00223 0.00233 -1.89502 D31 2.89282 -0.00049 0.00000 0.00450 0.00436 2.89719 D32 -0.12054 0.00121 0.00000 0.02186 0.02192 -0.09863 D33 -0.54741 -0.00098 0.00000 -0.02805 -0.02787 -0.57528 D34 2.72241 0.00072 0.00000 -0.01069 -0.01032 2.71209 D35 -0.83364 -0.00234 0.00000 0.09535 0.09635 -0.73729 D36 -3.07276 -0.00122 0.00000 0.10935 0.11004 -2.96272 D37 1.09918 -0.00263 0.00000 0.08180 0.08221 1.18140 D38 -2.96691 -0.00062 0.00000 0.09764 0.09804 -2.86887 D39 1.07715 0.00049 0.00000 0.11164 0.11173 1.18888 D40 -1.03409 -0.00091 0.00000 0.08409 0.08390 -0.95019 D41 1.26274 0.00064 0.00000 0.09312 0.09324 1.35598 D42 -0.97638 0.00175 0.00000 0.10712 0.10693 -0.86945 D43 -3.08762 0.00035 0.00000 0.07956 0.07910 -3.00852 D44 2.77923 -0.00008 0.00000 0.09719 0.09684 2.87607 D45 -1.48965 0.00050 0.00000 0.10254 0.10258 -1.38707 D46 0.60737 0.00193 0.00000 0.10621 0.10647 0.71384 D47 1.07383 0.00064 0.00000 0.07103 0.07186 1.14569 D48 3.08813 0.00121 0.00000 0.07638 0.07760 -3.11745 D49 -1.09803 0.00264 0.00000 0.08005 0.08148 -1.01654 D50 -0.65003 -0.00072 0.00000 0.06389 0.06369 -0.58634 D51 1.36427 -0.00014 0.00000 0.06925 0.06943 1.43370 D52 -2.82189 0.00129 0.00000 0.07292 0.07332 -2.74857 D53 -0.18799 -0.00014 0.00000 -0.11762 -0.11714 -0.30513 D54 1.51493 0.00149 0.00000 -0.10480 -0.10494 1.40999 D55 -1.98713 0.00088 0.00000 -0.06443 -0.06453 -2.05166 D56 -1.99881 -0.00078 0.00000 -0.10626 -0.10550 -2.10431 D57 -0.29589 0.00086 0.00000 -0.09344 -0.09331 -0.38919 D58 2.48524 0.00024 0.00000 -0.05308 -0.05290 2.43234 D59 1.73800 -0.00002 0.00000 -0.05539 -0.05485 1.68315 D60 -2.84226 0.00161 0.00000 -0.04258 -0.04265 -2.88491 D61 -0.06113 0.00100 0.00000 -0.00221 -0.00224 -0.06337 D62 2.02039 0.00108 0.00000 0.01054 0.00884 2.02923 D63 -1.13944 0.00132 0.00000 0.07737 0.07601 -1.06343 D64 -2.55210 0.00033 0.00000 0.04799 0.04757 -2.50453 D65 0.57126 0.00056 0.00000 0.11482 0.11474 0.68600 D66 0.04630 -0.00113 0.00000 0.00415 0.00472 0.05102 D67 -3.11352 -0.00089 0.00000 0.07097 0.07188 -3.04164 D68 -1.85131 -0.00312 0.00000 0.00008 0.00162 -1.84969 D69 1.31262 -0.00250 0.00000 -0.01233 -0.01120 1.30142 D70 0.05586 0.00013 0.00000 0.00186 0.00146 0.05733 D71 -3.06339 0.00075 0.00000 -0.01056 -0.01136 -3.07475 D72 2.86573 -0.00110 0.00000 0.02870 0.02947 2.89520 D73 -0.25353 -0.00048 0.00000 0.01628 0.01665 -0.23688 D74 -0.09057 0.00025 0.00000 -0.13291 -0.13203 -0.22260 D75 2.06216 -0.00059 0.00000 -0.14153 -0.14144 1.92072 D76 -2.18087 -0.00079 0.00000 -0.15114 -0.15072 -2.33159 D77 -2.25972 0.00075 0.00000 -0.13173 -0.13085 -2.39057 D78 -0.10698 -0.00009 0.00000 -0.14035 -0.14027 -0.24725 D79 1.93317 -0.00030 0.00000 -0.14996 -0.14954 1.78363 D80 1.98837 0.00112 0.00000 -0.12999 -0.12949 1.85888 D81 -2.14208 0.00028 0.00000 -0.13861 -0.13891 -2.28098 D82 -0.10192 0.00007 0.00000 -0.14822 -0.14818 -0.25011 D83 -0.01168 0.00124 0.00000 -0.00318 -0.00388 -0.01556 D84 -3.13862 0.00102 0.00000 -0.05696 -0.05759 3.08697 D85 -0.02644 -0.00066 0.00000 0.00158 0.00226 -0.02418 D86 3.09756 -0.00111 0.00000 0.01154 0.01243 3.10999 Item Value Threshold Converged? Maximum Force 0.042750 0.000450 NO RMS Force 0.006191 0.000300 NO Maximum Displacement 0.318889 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-1.251656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968870 0.774213 1.398230 2 6 0 -1.386941 1.343980 0.191777 3 6 0 -1.262587 -1.353482 0.358010 4 6 0 -0.857810 -0.615968 1.459366 5 1 0 -0.572914 1.399394 2.213115 6 1 0 -0.335421 -1.091454 2.302942 7 6 0 0.320984 0.829146 -0.877206 8 1 0 0.108234 1.604338 -1.617084 9 6 0 0.247870 -0.532573 -1.096982 10 1 0 -0.326447 -1.039169 -1.869194 11 1 0 -0.986530 -2.415880 0.264412 12 1 0 -1.388430 2.443379 0.086743 13 6 0 -2.394981 -0.864588 -0.472355 14 1 0 -2.425017 -1.400214 -1.456062 15 1 0 -3.346403 -1.134451 0.066116 16 6 0 -2.355360 0.632672 -0.695858 17 1 0 -2.105922 0.838447 -1.770543 18 1 0 -3.375225 1.066288 -0.514749 19 6 0 1.484695 1.035779 0.025285 20 6 0 1.389606 -1.155592 -0.422572 21 8 0 2.116037 -0.178037 0.270750 22 8 0 1.947169 1.999925 0.600073 23 8 0 1.830993 -2.283789 -0.342544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398194 0.000000 3 C 2.386506 2.705439 0.000000 4 C 1.395949 2.393357 1.385913 0.000000 5 H 1.100759 2.179798 3.390485 2.170481 0.000000 6 H 2.168058 3.390288 2.170497 1.100272 2.503757 7 C 2.616171 2.079612 2.966028 2.989562 3.267158 8 H 3.307776 2.361210 3.811672 3.915041 3.895689 9 C 3.068261 2.802670 2.252193 2.786467 3.919557 10 H 3.791717 3.324402 2.436306 3.397169 4.761574 11 H 3.385639 3.781819 1.101662 2.164294 4.304049 12 H 2.163826 1.104406 3.808618 3.394887 2.505280 13 C 2.866801 2.516940 1.486888 2.481179 3.956929 14 H 3.872399 3.365052 2.155060 3.401602 4.973022 15 H 3.327190 3.161946 2.115529 2.898804 4.326918 16 C 2.515470 1.493884 2.499919 2.906328 3.496727 17 H 3.367215 2.150162 3.169621 3.755718 4.305149 18 H 3.087935 2.128277 3.328698 3.614483 3.924939 19 C 2.823716 2.892923 3.656068 3.205025 3.025322 20 C 3.549911 3.786093 2.771749 2.980564 4.162485 21 O 3.419743 3.820161 3.578322 3.232392 3.673082 22 O 3.262316 3.422464 4.648276 3.930546 3.051780 23 O 4.496765 4.878658 3.305523 3.641176 5.086846 6 7 8 9 10 6 H 0.000000 7 C 3.772653 0.000000 8 H 4.778151 1.092522 0.000000 9 C 3.494575 1.381277 2.203723 0.000000 10 H 4.172473 2.212196 2.690843 1.087562 0.000000 11 H 2.516674 3.680092 4.571727 2.631346 2.623608 12 H 4.302954 2.541071 2.418061 3.596523 4.132994 13 C 3.463456 3.226314 3.697578 2.735882 2.502093 14 H 4.311827 3.584081 3.933270 2.833030 2.169107 15 H 3.751167 4.265595 4.718966 3.825422 3.588124 16 C 4.005691 2.689666 2.803941 2.880191 2.878933 17 H 4.842775 2.586119 2.347897 2.806014 2.588765 18 H 4.672862 3.721501 3.693119 4.002770 3.944936 19 C 3.609109 1.487081 2.217044 2.291059 3.342858 20 C 3.226182 2.299528 3.268943 1.465108 2.247467 21 O 3.312670 2.356785 3.282081 2.342314 3.359560 22 O 4.203166 2.489489 2.907570 3.490152 4.527991 23 O 3.621271 3.500908 4.439581 2.478349 2.921350 11 12 13 14 15 11 H 0.000000 12 H 4.879087 0.000000 13 C 2.221051 3.502625 0.000000 14 H 2.461880 4.269422 1.120481 0.000000 15 H 2.692654 4.078597 1.126047 1.799058 0.000000 16 C 3.476994 2.196833 1.514368 2.171494 2.164600 17 H 3.998090 2.557364 2.160827 2.283051 2.967227 18 H 4.294002 2.491089 2.165862 2.805815 2.276288 19 C 4.251834 3.199994 4.348669 4.838832 5.296327 20 C 2.776021 4.574875 3.796084 3.959708 4.761202 21 O 3.825429 4.380293 4.623077 5.009667 5.549311 22 O 5.312118 3.403878 5.311290 5.908015 6.175057 23 O 2.885182 5.735424 4.459802 4.487120 5.319155 16 17 18 19 20 16 C 0.000000 17 H 1.122279 0.000000 18 H 1.122920 1.800017 0.000000 19 C 3.927921 4.019511 4.889927 0.000000 20 C 4.159007 4.244046 5.258218 2.238689 0.000000 21 O 4.645963 4.798443 5.685008 1.390034 1.401432 22 O 4.696868 4.836982 5.517462 1.214018 3.363624 23 O 5.114306 5.223680 6.193333 3.357790 1.214107 21 22 23 21 O 0.000000 22 O 2.209182 0.000000 23 O 2.211690 4.387736 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 -0.922224 1.037390 1.238560 2 6 0 -1.388450 1.359523 -0.039645 3 6 0 -1.196217 -1.254291 0.631489 4 6 0 -0.776928 -0.313536 1.558814 5 1 0 -0.517459 1.813163 1.906403 6 1 0 -0.219224 -0.610435 2.459600 7 6 0 0.299220 0.680345 -1.047253 8 1 0 0.046943 1.296568 -1.913411 9 6 0 0.251629 -0.699369 -1.001967 10 1 0 -0.332906 -1.353728 -1.644559 11 1 0 -0.898212 -2.310087 0.732229 12 1 0 -1.418725 2.418585 -0.351387 13 6 0 -2.363428 -0.952353 -0.238734 14 1 0 -2.409538 -1.666002 -1.101320 15 1 0 -3.292200 -1.131249 0.372299 16 6 0 -2.365380 0.475373 -0.743617 17 1 0 -2.152210 0.476975 -1.845464 18 1 0 -3.389411 0.917696 -0.614545 19 6 0 1.483550 1.075376 -0.239339 20 6 0 1.426777 -1.162501 -0.259620 21 8 0 2.150002 -0.058256 0.211123 22 8 0 1.939866 2.139275 0.126356 23 8 0 1.896588 -2.246922 0.018524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724461 0.8701997 0.6654620 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 470.8937897680 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.019072 -0.002302 0.000189 Ang= 2.20 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) = -0.450348371871E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001454112 0.004291365 -0.002767141 2 6 -0.003861127 0.003556591 0.006808928 3 6 0.001328155 -0.003192601 -0.001191409 4 6 -0.000332415 -0.003675957 0.002899891 5 1 -0.000137726 0.000519850 -0.000614506 6 1 0.000638320 -0.000459721 -0.000096280 7 6 -0.000315348 0.027510257 -0.008983065 8 1 -0.005324106 0.003590439 -0.001002668 9 6 -0.013982355 -0.025017452 -0.008786573 10 1 0.002080648 -0.002209224 -0.004451314 11 1 -0.001149933 -0.000301931 0.000190717 12 1 0.002585214 -0.000445386 -0.000683414 13 6 -0.001905626 -0.004048149 0.001377368 14 1 -0.000064700 -0.000776410 -0.000962923 15 1 -0.000621369 -0.000632765 0.000297727 16 6 0.000598567 0.004024324 -0.001049225 17 1 -0.000060293 0.001780702 -0.000967794 18 1 -0.001292591 0.000269267 0.000640335 19 6 -0.002190861 0.011945215 0.006721599 20 6 0.001513106 -0.010810756 0.001075602 21 8 0.010011682 -0.003503011 0.004790147 22 8 0.008063065 0.017564213 0.006380180 23 8 0.005873806 -0.019978858 0.000373816 ------------------------------------------------------------------- Cartesian Forces: Max 0.027510257 RMS 0.006915396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034724287 RMS 0.005099157 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 --- -0.08610 -0.00772 0.00472 0.00915 0.01055 Eigenvalues --- 0.01660 0.01863 0.02001 0.02103 0.02222 Eigenvalues --- 0.02738 0.03080 0.03164 0.03642 0.03791 Eigenvalues --- 0.04161 0.04828 0.05082 0.05090 0.05419 Eigenvalues --- 0.06883 0.06995 0.07266 0.07676 0.07955 Eigenvalues --- 0.08476 0.08572 0.08636 0.09806 0.10908 Eigenvalues --- 0.11316 0.12948 0.13228 0.14867 0.15725 Eigenvalues --- 0.15798 0.20000 0.21912 0.24969 0.25023 Eigenvalues --- 0.27421 0.29265 0.31196 0.31258 0.31321 Eigenvalues --- 0.31381 0.31447 0.32123 0.32307 0.33190 Eigenvalues --- 0.33431 0.33488 0.33820 0.33881 0.33924 Eigenvalues --- 0.34140 0.35921 0.43473 0.46755 0.53119 Eigenvalues --- 0.55883 0.94972 0.97983 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D65 R13 1 0.53484 0.53100 0.16097 -0.15125 -0.14336 D60 R7 D3 D64 D6 1 -0.14264 -0.14005 -0.13592 -0.13506 -0.13482 RFO step: Lambda0=2.236664482D-05 Lambda=-9.49506672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06407468 RMS(Int)= 0.00268208 Iteration 2 RMS(Cart)= 0.00311962 RMS(Int)= 0.00084338 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00084337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64220 -0.00147 0.00000 -0.00792 -0.00722 2.63498 R2 2.63796 0.00770 0.00000 0.01583 0.01668 2.65464 R3 2.08013 -0.00021 0.00000 0.00063 0.00063 2.08076 R4 3.92990 0.00288 0.00000 0.15041 0.15061 4.08051 R5 2.08702 -0.00038 0.00000 -0.00367 -0.00367 2.08335 R6 2.82303 0.00271 0.00000 -0.00346 -0.00358 2.81945 R7 2.61900 0.00348 0.00000 0.01282 0.01296 2.63195 R8 4.25603 0.00178 0.00000 -0.08871 -0.08917 4.16686 R9 2.08184 -0.00001 0.00000 -0.00108 -0.00108 2.08075 R10 2.80981 0.00264 0.00000 0.00803 0.00787 2.81768 R11 2.07921 0.00043 0.00000 0.00107 0.00107 2.08029 R12 2.06457 0.00426 0.00000 0.00862 0.00862 2.07319 R13 2.61024 0.03472 0.00000 0.08456 0.08389 2.69412 R14 2.81018 0.01622 0.00000 0.03320 0.03296 2.84314 R15 2.05519 0.00309 0.00000 0.00733 0.00733 2.06252 R16 2.76865 0.01798 0.00000 0.04882 0.04892 2.81757 R17 2.11740 0.00122 0.00000 0.00170 0.00170 2.11910 R18 2.12792 0.00082 0.00000 0.00208 0.00208 2.13000 R19 2.86174 0.00877 0.00000 0.01925 0.01876 2.88050 R20 2.12080 0.00124 0.00000 0.00543 0.00543 2.12624 R21 2.12201 0.00138 0.00000 0.00247 0.00247 2.12448 R22 2.62678 0.02245 0.00000 0.05243 0.05253 2.67932 R23 2.29416 0.02004 0.00000 0.02377 0.02377 2.31793 R24 2.64832 0.01978 0.00000 0.03859 0.03891 2.68723 R25 2.29433 0.02073 0.00000 0.02218 0.02218 2.31651 A1 2.05714 0.00195 0.00000 0.01017 0.00993 2.06707 A2 2.11167 -0.00179 0.00000 -0.00745 -0.00736 2.10431 A3 2.09968 -0.00002 0.00000 -0.00251 -0.00235 2.09733 A4 1.66804 -0.00014 0.00000 -0.03986 -0.03918 1.62886 A5 2.08073 0.00116 0.00000 0.02288 0.02114 2.10187 A6 2.10889 -0.00183 0.00000 0.01480 0.01139 2.12028 A7 1.77079 -0.00210 0.00000 -0.02912 -0.02853 1.74226 A8 1.68011 0.00196 0.00000 -0.03678 -0.03698 1.64313 A9 2.00050 0.00075 0.00000 0.01043 0.00916 2.00967 A10 1.69466 0.00088 0.00000 0.03059 0.03152 1.72618 A11 2.10309 0.00112 0.00000 -0.00347 -0.00434 2.09875 A12 2.08433 -0.00255 0.00000 -0.03640 -0.03897 2.04536 A13 1.69971 -0.00176 0.00000 0.01100 0.01101 1.71072 A14 1.60094 0.00170 0.00000 0.04468 0.04465 1.64559 A15 2.04933 0.00115 0.00000 0.01186 0.01096 2.06029 A16 2.06225 0.00088 0.00000 -0.00363 -0.00453 2.05773 A17 2.09638 0.00008 0.00000 0.00178 0.00202 2.09840 A18 2.11528 -0.00088 0.00000 -0.00148 -0.00115 2.11413 A19 1.58332 0.00024 0.00000 -0.03467 -0.03399 1.54933 A20 1.85706 -0.00214 0.00000 -0.03799 -0.03889 1.81818 A21 1.87164 -0.00016 0.00000 0.03825 0.03874 1.91038 A22 2.19129 0.00045 0.00000 0.01503 0.01349 2.20478 A23 2.05420 -0.00035 0.00000 0.00464 0.00472 2.05891 A24 1.84935 0.00116 0.00000 0.00617 0.00663 1.85598 A25 1.86716 -0.00296 0.00000 0.00710 0.00583 1.87298 A26 1.50551 0.00183 0.00000 0.06688 0.06747 1.57298 A27 1.64112 0.00095 0.00000 -0.01886 -0.01766 1.62346 A28 2.21447 -0.00006 0.00000 -0.01731 -0.01877 2.19571 A29 1.88045 0.00115 0.00000 0.00374 0.00334 1.88379 A30 2.14157 -0.00115 0.00000 -0.00726 -0.00773 2.13385 A31 1.93213 -0.00066 0.00000 0.01415 0.01539 1.94752 A32 1.87301 0.00013 0.00000 -0.00755 -0.00629 1.86671 A33 1.96881 0.00041 0.00000 -0.01092 -0.01509 1.95371 A34 1.85731 -0.00006 0.00000 0.00208 0.00147 1.85878 A35 1.92171 0.00110 0.00000 0.00181 0.00337 1.92509 A36 1.90671 -0.00099 0.00000 0.00077 0.00159 1.90830 A37 1.98235 0.00122 0.00000 -0.00458 -0.00859 1.97377 A38 1.91516 -0.00065 0.00000 -0.01151 -0.01012 1.90503 A39 1.88501 -0.00075 0.00000 0.01166 0.01277 1.89778 A40 1.90543 0.00080 0.00000 0.01184 0.01273 1.91816 A41 1.91158 -0.00076 0.00000 -0.00298 -0.00151 1.91007 A42 1.86033 0.00005 0.00000 -0.00458 -0.00516 1.85517 A43 1.91905 -0.00646 0.00000 -0.02522 -0.02601 1.89304 A44 2.34032 0.00114 0.00000 0.00793 0.00811 2.34843 A45 2.02291 0.00535 0.00000 0.01855 0.01872 2.04163 A46 1.91245 -0.00661 0.00000 -0.02620 -0.02639 1.88607 A47 2.35859 0.00095 0.00000 0.00361 0.00368 2.36227 A48 2.01211 0.00566 0.00000 0.02253 0.02261 2.03472 A49 1.86118 0.01076 0.00000 0.04048 0.04019 1.90137 D1 -1.18052 -0.00245 0.00000 0.00454 0.00461 -1.17590 D2 -3.03850 -0.00020 0.00000 0.05709 0.05730 -2.98120 D3 0.57724 -0.00060 0.00000 -0.06080 -0.06157 0.51567 D4 1.77824 -0.00159 0.00000 0.00565 0.00576 1.78400 D5 -0.07974 0.00066 0.00000 0.05820 0.05845 -0.02129 D6 -2.74719 0.00026 0.00000 -0.05970 -0.06042 -2.80761 D7 -0.08279 0.00011 0.00000 0.01333 0.01330 -0.06949 D8 2.91466 0.00060 0.00000 -0.01250 -0.01271 2.90196 D9 -3.04285 -0.00054 0.00000 0.01278 0.01271 -3.03015 D10 -0.04540 -0.00006 0.00000 -0.01305 -0.01330 -0.05870 D11 -2.77903 -0.00136 0.00000 0.04358 0.04387 -2.73516 D12 1.27750 -0.00141 0.00000 0.04992 0.04910 1.32661 D13 -0.69549 -0.00167 0.00000 0.04316 0.04309 -0.65239 D14 -0.66117 -0.00068 0.00000 0.04880 0.04944 -0.61173 D15 -2.88782 -0.00074 0.00000 0.05513 0.05467 -2.83315 D16 1.42238 -0.00100 0.00000 0.04838 0.04866 1.47104 D17 1.37626 0.00018 0.00000 0.04276 0.04389 1.42015 D18 -0.85039 0.00012 0.00000 0.04910 0.04913 -0.80127 D19 -2.82339 -0.00014 0.00000 0.04234 0.04312 -2.78027 D20 -0.39150 0.00052 0.00000 0.14713 0.14686 -0.24464 D21 -2.52946 -0.00089 0.00000 0.14356 0.14385 -2.38561 D22 1.73235 -0.00019 0.00000 0.14868 0.14840 1.88075 D23 1.35952 0.00118 0.00000 0.08009 0.07947 1.43899 D24 -0.77845 -0.00023 0.00000 0.07653 0.07646 -0.70198 D25 -2.79982 0.00048 0.00000 0.08165 0.08101 -2.71880 D26 -3.07934 -0.00001 0.00000 0.03118 0.03083 -3.04851 D27 1.06588 -0.00142 0.00000 0.02761 0.02782 1.09370 D28 -0.95549 -0.00071 0.00000 0.03274 0.03237 -0.92312 D29 1.10080 0.00215 0.00000 0.01490 0.01381 1.11460 D30 -1.89502 0.00157 0.00000 0.04074 0.03979 -1.85523 D31 2.89719 0.00090 0.00000 0.04645 0.04583 2.94301 D32 -0.09863 0.00033 0.00000 0.07229 0.07181 -0.02682 D33 -0.57528 0.00012 0.00000 -0.04808 -0.04718 -0.62246 D34 2.71209 -0.00045 0.00000 -0.02224 -0.02120 2.69089 D35 -0.73729 0.00020 0.00000 0.06244 0.06271 -0.67458 D36 -2.96272 0.00010 0.00000 0.05726 0.05689 -2.90583 D37 1.18140 0.00121 0.00000 0.06113 0.06110 1.24250 D38 -2.86887 -0.00076 0.00000 0.05644 0.05661 -2.81226 D39 1.18888 -0.00086 0.00000 0.05126 0.05079 1.23967 D40 -0.95019 0.00025 0.00000 0.05512 0.05500 -0.89519 D41 1.35598 -0.00201 0.00000 0.03601 0.03583 1.39181 D42 -0.86945 -0.00212 0.00000 0.03083 0.03002 -0.83944 D43 -3.00852 -0.00101 0.00000 0.03470 0.03422 -2.97430 D44 2.87607 0.00041 0.00000 0.13992 0.13873 3.01480 D45 -1.38707 0.00007 0.00000 0.14559 0.14500 -1.24207 D46 0.71384 -0.00083 0.00000 0.13485 0.13388 0.84772 D47 1.14569 -0.00128 0.00000 0.08328 0.08370 1.22939 D48 -3.11745 -0.00163 0.00000 0.08894 0.08997 -3.02748 D49 -1.01654 -0.00252 0.00000 0.07821 0.07885 -0.93769 D50 -0.58634 -0.00032 0.00000 0.04576 0.04522 -0.54111 D51 1.43370 -0.00066 0.00000 0.05142 0.05150 1.48520 D52 -2.74857 -0.00156 0.00000 0.04068 0.04037 -2.70820 D53 -0.30513 0.00074 0.00000 -0.06412 -0.06357 -0.36870 D54 1.40999 0.00076 0.00000 0.02250 0.02181 1.43180 D55 -2.05166 0.00039 0.00000 -0.04722 -0.04736 -2.09901 D56 -2.10431 0.00193 0.00000 0.00491 0.00594 -2.09838 D57 -0.38919 0.00195 0.00000 0.09153 0.09132 -0.29788 D58 2.43234 0.00157 0.00000 0.02182 0.02215 2.45450 D59 1.68315 0.00014 0.00000 -0.03487 -0.03429 1.64887 D60 -2.88491 0.00015 0.00000 0.05175 0.05110 -2.83381 D61 -0.06337 -0.00022 0.00000 -0.01796 -0.01807 -0.08144 D62 2.02923 -0.00133 0.00000 0.01721 0.01603 2.04526 D63 -1.06343 -0.00240 0.00000 -0.01739 -0.01815 -1.08158 D64 -2.50453 -0.00128 0.00000 0.00001 -0.00008 -2.50460 D65 0.68600 -0.00235 0.00000 -0.03460 -0.03426 0.65174 D66 0.05102 0.00064 0.00000 0.04055 0.03992 0.09094 D67 -3.04164 -0.00043 0.00000 0.00595 0.00574 -3.03590 D68 -1.84969 0.00165 0.00000 -0.01333 -0.01227 -1.86196 D69 1.30142 0.00191 0.00000 -0.00361 -0.00271 1.29870 D70 0.05733 -0.00095 0.00000 -0.01192 -0.01187 0.04546 D71 -3.07475 -0.00069 0.00000 -0.00220 -0.00231 -3.07706 D72 2.89520 -0.00108 0.00000 -0.08045 -0.08064 2.81456 D73 -0.23688 -0.00082 0.00000 -0.07073 -0.07108 -0.30796 D74 -0.22260 -0.00056 0.00000 -0.17604 -0.17605 -0.39866 D75 1.92072 0.00004 0.00000 -0.18530 -0.18572 1.73500 D76 -2.33159 0.00012 0.00000 -0.18576 -0.18554 -2.51713 D77 -2.39057 -0.00083 0.00000 -0.18794 -0.18765 -2.57822 D78 -0.24725 -0.00023 0.00000 -0.19720 -0.19732 -0.44457 D79 1.78363 -0.00014 0.00000 -0.19767 -0.19714 1.58649 D80 1.85888 -0.00081 0.00000 -0.19195 -0.19231 1.66657 D81 -2.28098 -0.00021 0.00000 -0.20121 -0.20198 -2.48296 D82 -0.25011 -0.00012 0.00000 -0.20167 -0.20180 -0.45190 D83 -0.01556 -0.00128 0.00000 -0.04751 -0.04801 -0.06357 D84 3.08697 -0.00049 0.00000 -0.01994 -0.02074 3.06623 D85 -0.02418 0.00120 0.00000 0.03657 0.03705 0.01287 D86 3.10999 0.00099 0.00000 0.02894 0.02949 3.13948 Item Value Threshold Converged? Maximum Force 0.034724 0.000450 NO RMS Force 0.005099 0.000300 NO Maximum Displacement 0.309969 0.001800 NO RMS Displacement 0.064401 0.001200 NO Predicted change in Energy=-7.946526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021526 0.793218 1.401540 2 6 0 -1.468392 1.363207 0.210029 3 6 0 -1.217662 -1.344090 0.334944 4 6 0 -0.850005 -0.600079 1.453462 5 1 0 -0.647568 1.427658 2.220101 6 1 0 -0.292983 -1.059332 2.284524 7 6 0 0.346246 0.871896 -0.852197 8 1 0 0.125618 1.683495 -1.556630 9 6 0 0.231836 -0.525408 -1.111003 10 1 0 -0.326779 -0.979169 -1.931544 11 1 0 -0.931626 -2.404406 0.255521 12 1 0 -1.471072 2.458137 0.081402 13 6 0 -2.411195 -0.880797 -0.429307 14 1 0 -2.545456 -1.463693 -1.377829 15 1 0 -3.314509 -1.096319 0.209470 16 6 0 -2.350422 0.612257 -0.730251 17 1 0 -1.991276 0.776313 -1.783851 18 1 0 -3.386015 1.046755 -0.678777 19 6 0 1.525546 1.036880 0.067382 20 6 0 1.386252 -1.208847 -0.460384 21 8 0 2.146983 -0.226858 0.231807 22 8 0 2.017403 1.982074 0.675023 23 8 0 1.803331 -2.360528 -0.411762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394373 0.000000 3 C 2.396702 2.721751 0.000000 4 C 1.404774 2.404791 1.392770 0.000000 5 H 1.101091 2.172165 3.400208 2.177254 0.000000 6 H 2.177700 3.399090 2.176461 1.100841 2.512967 7 C 2.637484 2.159311 2.960694 2.985597 3.276516 8 H 3.295345 2.400944 3.814279 3.902205 3.863543 9 C 3.102025 2.864047 2.205005 2.784319 3.960312 10 H 3.838421 3.372883 2.462480 3.446120 4.809562 11 H 3.397976 3.805929 1.101088 2.167331 4.315667 12 H 2.171822 1.102462 3.819087 3.408952 2.512784 13 C 2.843502 2.516581 1.491053 2.461897 3.931757 14 H 3.891131 3.416537 2.170468 3.411245 4.990691 15 H 3.201429 3.075291 2.115159 2.804915 4.186367 16 C 2.518580 1.491988 2.499016 2.913694 3.502737 17 H 3.329777 2.143224 3.095784 3.698263 4.273340 18 H 3.159558 2.137146 3.383123 3.699980 4.005955 19 C 2.885641 3.015047 3.642225 3.200640 3.083721 20 C 3.643133 3.900501 2.726024 3.005703 4.274644 21 O 3.528211 3.949648 3.546785 3.257863 3.807919 22 O 3.343096 3.570712 4.652383 3.936433 3.129970 23 O 4.605865 4.995698 3.273701 3.690317 5.223406 6 7 8 9 10 6 H 0.000000 7 C 3.738620 0.000000 8 H 4.738438 1.097085 0.000000 9 C 3.477084 1.425668 2.255907 0.000000 10 H 4.216966 2.245973 2.726720 1.091439 0.000000 11 H 2.516733 3.687025 4.594843 2.598396 2.679626 12 H 4.314421 2.586583 2.415086 3.636381 4.144445 13 C 3.447256 3.294579 3.779136 2.752566 2.571221 14 H 4.318562 3.754092 4.131755 2.943625 2.337497 15 H 3.665629 4.289771 4.762451 3.827028 3.677525 16 C 4.014490 2.711882 2.821564 2.847334 2.840928 17 H 4.775507 2.518159 2.314270 2.662598 2.423650 18 H 4.773217 3.740377 3.675272 3.968294 3.877205 19 C 3.552024 1.504525 2.239493 2.345852 3.389877 20 C 3.221290 2.358945 3.340148 1.490996 2.269700 21 O 3.295466 2.371704 3.306640 2.357978 3.371285 22 O 4.144699 2.521440 2.940795 3.558876 4.588937 23 O 3.654806 3.572905 4.525436 2.515194 2.958929 11 12 13 14 15 11 H 0.000000 12 H 4.895471 0.000000 13 C 2.231479 3.506156 0.000000 14 H 2.481374 4.320232 1.121378 0.000000 15 H 2.718702 4.006097 1.127148 1.801645 0.000000 16 C 3.476346 2.199842 1.524294 2.183338 2.175263 17 H 3.924139 2.564822 2.181086 2.342990 3.038260 18 H 4.336756 2.497373 2.174389 2.738168 2.320961 19 C 4.232675 3.316609 4.407053 4.991449 5.291206 20 C 2.704522 4.680235 3.811716 4.045365 4.749581 21 O 3.770956 4.508008 4.652063 5.112697 5.530312 22 O 5.302260 3.570501 5.387768 6.075129 6.174344 23 O 2.815525 5.846748 4.466782 4.544178 5.308149 16 17 18 19 20 16 C 0.000000 17 H 1.125155 0.000000 18 H 1.124229 1.799896 0.000000 19 C 3.979906 3.982838 4.967925 0.000000 20 C 4.165571 4.135229 5.282988 2.311110 0.000000 21 O 4.675074 4.711095 5.750245 1.417833 1.422021 22 O 4.788432 4.854835 5.648408 1.226598 3.445211 23 O 5.117866 5.110914 6.213710 3.442256 1.225843 21 22 23 21 O 0.000000 22 O 2.256681 0.000000 23 O 2.254956 4.481643 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 -0.999547 1.083999 1.206205 2 6 0 -1.496807 1.362768 -0.066312 3 6 0 -1.135113 -1.240829 0.639655 4 6 0 -0.771257 -0.257207 1.556118 5 1 0 -0.632083 1.895093 1.853892 6 1 0 -0.176884 -0.503488 2.449381 7 6 0 0.310499 0.711778 -1.052457 8 1 0 0.041046 1.340800 -1.909966 9 6 0 0.246005 -0.711296 -0.995629 10 1 0 -0.313191 -1.352920 -1.678898 11 1 0 -0.808844 -2.282374 0.785008 12 1 0 -1.546312 2.401936 -0.431141 13 6 0 -2.363897 -0.997479 -0.169115 14 1 0 -2.497048 -1.778761 -0.962435 15 1 0 -3.242566 -1.097825 0.529695 16 6 0 -2.370003 0.394132 -0.791088 17 1 0 -2.042632 0.334722 -1.865925 18 1 0 -3.420646 0.794004 -0.803022 19 6 0 1.503596 1.114630 -0.229156 20 6 0 1.441844 -1.195575 -0.248293 21 8 0 2.178786 -0.060306 0.187853 22 8 0 1.971432 2.186343 0.141117 23 8 0 1.905687 -2.293626 0.037760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419169 0.8560211 0.6482827 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7380188275 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009369 0.000979 -0.004968 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.453477979127E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516667 -0.002833563 -0.003038765 2 6 0.001917384 -0.001681780 0.004375972 3 6 -0.002919042 0.000994391 0.004282755 4 6 0.001029445 0.003335184 -0.002310275 5 1 -0.000356248 -0.000282560 -0.000262858 6 1 -0.000332421 0.000446127 -0.000359323 7 6 0.010281623 -0.018761629 -0.003944217 8 1 -0.003612393 -0.002446621 0.002596129 9 6 0.008213852 0.015436273 0.008767579 10 1 0.002105508 -0.000357255 0.000195735 11 1 -0.000544079 -0.000025815 -0.001205898 12 1 0.001250802 -0.000134454 0.000917804 13 6 0.000328773 0.001749584 -0.002184528 14 1 0.001578987 0.000795300 0.000139983 15 1 -0.000183021 0.000324825 -0.000786754 16 6 -0.001398980 -0.001202069 -0.000304736 17 1 -0.001683242 -0.000111926 0.000109051 18 1 -0.000147312 -0.000579085 0.001129130 19 6 -0.001103838 -0.004763889 0.001360441 20 6 0.001365743 0.008428834 0.001068542 21 8 -0.006260303 0.002004269 -0.001753048 22 8 -0.004667946 -0.014640864 -0.009364054 23 8 -0.004346624 0.014306723 0.000571335 ------------------------------------------------------------------- Cartesian Forces: Max 0.018761629 RMS 0.004953938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022400276 RMS 0.003538464 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 --- -0.08645 -0.00026 0.00345 0.00903 0.01070 Eigenvalues --- 0.01662 0.01870 0.01993 0.02107 0.02238 Eigenvalues --- 0.02828 0.03016 0.03114 0.03674 0.03871 Eigenvalues --- 0.04176 0.04848 0.05100 0.05176 0.05474 Eigenvalues --- 0.06880 0.07134 0.07265 0.07525 0.07844 Eigenvalues --- 0.08379 0.08549 0.08647 0.09658 0.10725 Eigenvalues --- 0.11211 0.12873 0.13444 0.14861 0.15721 Eigenvalues --- 0.15749 0.19721 0.21909 0.24988 0.25031 Eigenvalues --- 0.27439 0.29068 0.31196 0.31257 0.31380 Eigenvalues --- 0.31400 0.31449 0.32004 0.32374 0.33192 Eigenvalues --- 0.33431 0.33493 0.33820 0.33882 0.33927 Eigenvalues --- 0.34238 0.35885 0.43579 0.46984 0.53543 Eigenvalues --- 0.57077 0.94988 0.99080 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D65 D3 1 0.53719 0.52611 0.16399 -0.15218 -0.14262 D6 R13 R7 D20 D60 1 -0.14198 -0.14138 -0.13946 0.13600 -0.13543 RFO step: Lambda0=3.752283280D-04 Lambda=-5.83160554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09496110 RMS(Int)= 0.01397473 Iteration 2 RMS(Cart)= 0.01260401 RMS(Int)= 0.00148152 Iteration 3 RMS(Cart)= 0.00020869 RMS(Int)= 0.00146666 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00450 0.00000 0.00261 0.00354 2.63853 R2 2.65464 -0.00578 0.00000 -0.00943 -0.00815 2.64649 R3 2.08076 -0.00048 0.00000 -0.00040 -0.00040 2.08036 R4 4.08051 0.00133 0.00000 -0.07862 -0.07879 4.00172 R5 2.08335 -0.00024 0.00000 0.00157 0.00157 2.08492 R6 2.81945 0.00060 0.00000 0.00096 0.00077 2.82022 R7 2.63195 -0.00275 0.00000 -0.00836 -0.00807 2.62388 R8 4.16686 0.00149 0.00000 0.05982 0.05944 4.22629 R9 2.08075 -0.00003 0.00000 0.00050 0.00050 2.08126 R10 2.81768 -0.00005 0.00000 -0.00494 -0.00508 2.81260 R11 2.08029 -0.00063 0.00000 0.00016 0.00016 2.08045 R12 2.07319 -0.00275 0.00000 -0.00258 -0.00258 2.07061 R13 2.69412 -0.02240 0.00000 -0.02185 -0.02353 2.67059 R14 2.84314 -0.01010 0.00000 -0.00918 -0.00973 2.83341 R15 2.06252 -0.00108 0.00000 -0.00225 -0.00225 2.06027 R16 2.81757 -0.01040 0.00000 -0.01301 -0.01297 2.80461 R17 2.11910 -0.00072 0.00000 0.00148 0.00148 2.12057 R18 2.13000 -0.00036 0.00000 -0.00143 -0.00143 2.12857 R19 2.88050 -0.00409 0.00000 -0.00213 -0.00257 2.87793 R20 2.12624 -0.00066 0.00000 -0.00341 -0.00341 2.12282 R21 2.12448 -0.00004 0.00000 0.00096 0.00096 2.12544 R22 2.67932 -0.01515 0.00000 -0.01468 -0.01414 2.66517 R23 2.31793 -0.01779 0.00000 -0.00717 -0.00717 2.31077 R24 2.68723 -0.01393 0.00000 -0.01172 -0.01082 2.67641 R25 2.31651 -0.01490 0.00000 -0.00641 -0.00641 2.31010 A1 2.06707 0.00007 0.00000 -0.00419 -0.00556 2.06151 A2 2.10431 0.00005 0.00000 0.00232 0.00298 2.10729 A3 2.09733 -0.00019 0.00000 0.00133 0.00202 2.09935 A4 1.62886 -0.00046 0.00000 0.03540 0.03593 1.66478 A5 2.10187 -0.00091 0.00000 -0.00880 -0.00888 2.09300 A6 2.12028 0.00126 0.00000 -0.01205 -0.01560 2.10468 A7 1.74226 0.00102 0.00000 -0.00641 -0.00542 1.73684 A8 1.64313 -0.00078 0.00000 0.03764 0.03629 1.67942 A9 2.00967 -0.00024 0.00000 -0.00221 -0.00116 2.00851 A10 1.72618 -0.00184 0.00000 -0.02325 -0.02267 1.70351 A11 2.09875 -0.00008 0.00000 -0.00347 -0.00335 2.09540 A12 2.04536 0.00111 0.00000 0.04223 0.03932 2.08468 A13 1.71072 0.00060 0.00000 -0.00558 -0.00505 1.70566 A14 1.64559 0.00053 0.00000 -0.03050 -0.03128 1.61431 A15 2.06029 -0.00073 0.00000 -0.01393 -0.01306 2.04723 A16 2.05773 -0.00012 0.00000 0.00862 0.00659 2.06432 A17 2.09840 -0.00020 0.00000 -0.00234 -0.00137 2.09702 A18 2.11413 0.00024 0.00000 -0.00510 -0.00410 2.11003 A19 1.54933 -0.00124 0.00000 0.01276 0.01420 1.56354 A20 1.81818 0.00202 0.00000 0.04684 0.04354 1.86172 A21 1.91038 -0.00123 0.00000 -0.07096 -0.06942 1.84096 A22 2.20478 0.00012 0.00000 -0.00608 -0.00685 2.19793 A23 2.05891 0.00132 0.00000 0.00890 0.00868 2.06760 A24 1.85598 -0.00111 0.00000 -0.00022 0.00098 1.85696 A25 1.87298 0.00134 0.00000 -0.00640 -0.00986 1.86312 A26 1.57298 -0.00090 0.00000 -0.04409 -0.04312 1.52986 A27 1.62346 0.00014 0.00000 0.03786 0.04027 1.66372 A28 2.19571 0.00052 0.00000 0.01418 0.01374 2.20945 A29 1.88379 -0.00147 0.00000 -0.00229 -0.00255 1.88124 A30 2.13385 0.00080 0.00000 -0.00450 -0.00387 2.12997 A31 1.94752 0.00061 0.00000 -0.02102 -0.01829 1.92923 A32 1.86671 0.00004 0.00000 0.00753 0.00964 1.87635 A33 1.95371 -0.00083 0.00000 0.02748 0.01928 1.97300 A34 1.85878 0.00020 0.00000 -0.00483 -0.00606 1.85272 A35 1.92509 -0.00019 0.00000 -0.00920 -0.00667 1.91842 A36 1.90830 0.00024 0.00000 -0.00074 0.00138 1.90968 A37 1.97377 -0.00110 0.00000 0.02021 0.01225 1.98601 A38 1.90503 0.00038 0.00000 0.00630 0.00865 1.91369 A39 1.89778 0.00092 0.00000 -0.02198 -0.01951 1.87827 A40 1.91816 -0.00028 0.00000 -0.00331 -0.00148 1.91668 A41 1.91007 0.00034 0.00000 -0.00721 -0.00443 1.90564 A42 1.85517 -0.00020 0.00000 0.00490 0.00373 1.85890 A43 1.89304 0.00503 0.00000 0.00787 0.00651 1.89956 A44 2.34843 -0.00009 0.00000 -0.00222 -0.00155 2.34689 A45 2.04163 -0.00493 0.00000 -0.00561 -0.00494 2.03669 A46 1.88607 0.00511 0.00000 0.00879 0.00827 1.89433 A47 2.36227 -0.00103 0.00000 -0.00348 -0.00326 2.35901 A48 2.03472 -0.00408 0.00000 -0.00549 -0.00524 2.02948 A49 1.90137 -0.00754 0.00000 -0.01066 -0.01068 1.89068 D1 -1.17590 0.00140 0.00000 -0.00816 -0.00697 -1.18288 D2 -2.98120 0.00067 0.00000 -0.02073 -0.02081 -3.00201 D3 0.51567 0.00036 0.00000 0.05674 0.05550 0.57117 D4 1.78400 0.00101 0.00000 -0.01141 -0.01025 1.77375 D5 -0.02129 0.00028 0.00000 -0.02398 -0.02409 -0.04538 D6 -2.80761 -0.00002 0.00000 0.05349 0.05222 -2.75539 D7 -0.06949 0.00033 0.00000 0.01611 0.01607 -0.05342 D8 2.90196 -0.00016 0.00000 0.02332 0.02319 2.92514 D9 -3.03015 0.00068 0.00000 0.01924 0.01923 -3.01092 D10 -0.05870 0.00020 0.00000 0.02645 0.02634 -0.03236 D11 -2.73516 -0.00010 0.00000 -0.09444 -0.09455 -2.82971 D12 1.32661 -0.00019 0.00000 -0.09967 -0.10051 1.22610 D13 -0.65239 0.00061 0.00000 -0.09220 -0.09150 -0.74389 D14 -0.61173 -0.00098 0.00000 -0.09615 -0.09590 -0.70763 D15 -2.83315 -0.00106 0.00000 -0.10138 -0.10186 -2.93501 D16 1.47104 -0.00026 0.00000 -0.09391 -0.09284 1.37819 D17 1.42015 -0.00123 0.00000 -0.09086 -0.08954 1.33061 D18 -0.80127 -0.00132 0.00000 -0.09609 -0.09550 -0.89677 D19 -2.78027 -0.00051 0.00000 -0.08862 -0.08648 -2.86675 D20 -0.24464 -0.00068 0.00000 -0.18616 -0.18615 -0.43079 D21 -2.38561 0.00016 0.00000 -0.20036 -0.19928 -2.58489 D22 1.88075 -0.00031 0.00000 -0.19758 -0.19764 1.68311 D23 1.43899 -0.00153 0.00000 -0.12255 -0.12395 1.31504 D24 -0.70198 -0.00069 0.00000 -0.13675 -0.13709 -0.83907 D25 -2.71880 -0.00116 0.00000 -0.13397 -0.13545 -2.85425 D26 -3.04851 -0.00082 0.00000 -0.11139 -0.11203 3.12264 D27 1.09370 0.00002 0.00000 -0.12559 -0.12516 0.96854 D28 -0.92312 -0.00045 0.00000 -0.12281 -0.12352 -1.04664 D29 1.11460 -0.00043 0.00000 0.00113 -0.00037 1.11423 D30 -1.85523 0.00011 0.00000 -0.00645 -0.00783 -1.86306 D31 2.94301 -0.00091 0.00000 -0.02164 -0.02181 2.92120 D32 -0.02682 -0.00038 0.00000 -0.02921 -0.02927 -0.05609 D33 -0.62246 -0.00030 0.00000 0.03860 0.03982 -0.58265 D34 2.69089 0.00024 0.00000 0.03102 0.03236 2.72325 D35 -0.67458 -0.00056 0.00000 -0.11120 -0.11052 -0.78510 D36 -2.90583 -0.00110 0.00000 -0.10741 -0.10704 -3.01287 D37 1.24250 -0.00185 0.00000 -0.10144 -0.10089 1.14161 D38 -2.81226 -0.00016 0.00000 -0.09983 -0.09994 -2.91221 D39 1.23967 -0.00069 0.00000 -0.09604 -0.09647 1.14321 D40 -0.89519 -0.00144 0.00000 -0.09008 -0.09032 -0.98550 D41 1.39181 0.00038 0.00000 -0.07847 -0.07997 1.31184 D42 -0.83944 -0.00015 0.00000 -0.07468 -0.07649 -0.91593 D43 -2.97430 -0.00090 0.00000 -0.06872 -0.07034 -3.04464 D44 3.01480 -0.00103 0.00000 -0.18066 -0.18217 2.83264 D45 -1.24207 -0.00045 0.00000 -0.19322 -0.19355 -1.43562 D46 0.84772 -0.00061 0.00000 -0.17334 -0.17387 0.67385 D47 1.22939 0.00057 0.00000 -0.14559 -0.14516 1.08424 D48 -3.02748 0.00116 0.00000 -0.15815 -0.15654 3.09917 D49 -0.93769 0.00099 0.00000 -0.13828 -0.13686 -1.07455 D50 -0.54111 -0.00028 0.00000 -0.11958 -0.12026 -0.66137 D51 1.48520 0.00030 0.00000 -0.13214 -0.13164 1.35356 D52 -2.70820 0.00014 0.00000 -0.11227 -0.11196 -2.82016 D53 -0.36870 0.00120 0.00000 0.11944 0.12037 -0.24833 D54 1.43180 0.00136 0.00000 0.06269 0.06172 1.49352 D55 -2.09901 0.00108 0.00000 0.08054 0.08024 -2.01877 D56 -2.09838 0.00118 0.00000 0.06840 0.07009 -2.02829 D57 -0.29788 0.00133 0.00000 0.01165 0.01143 -0.28645 D58 2.45450 0.00106 0.00000 0.02950 0.02996 2.48446 D59 1.64887 0.00025 0.00000 0.06050 0.06179 1.71065 D60 -2.83381 0.00040 0.00000 0.00374 0.00313 -2.83069 D61 -0.08144 0.00013 0.00000 0.02160 0.02166 -0.05978 D62 2.04526 0.00113 0.00000 -0.01724 -0.01965 2.02561 D63 -1.08158 0.00037 0.00000 -0.02033 -0.02221 -1.10379 D64 -2.50460 -0.00052 0.00000 -0.04005 -0.04012 -2.54472 D65 0.65174 -0.00129 0.00000 -0.04315 -0.04268 0.60906 D66 0.09094 -0.00008 0.00000 -0.03870 -0.03864 0.05230 D67 -3.03590 -0.00084 0.00000 -0.04180 -0.04120 -3.07711 D68 -1.86196 -0.00067 0.00000 -0.00314 -0.00090 -1.86286 D69 1.29870 -0.00110 0.00000 0.00940 0.01139 1.31010 D70 0.04546 0.00056 0.00000 0.00334 0.00287 0.04833 D71 -3.07706 0.00013 0.00000 0.01588 0.01517 -3.06190 D72 2.81456 0.00025 0.00000 0.02546 0.02513 2.83969 D73 -0.30796 -0.00018 0.00000 0.03799 0.03742 -0.27054 D74 -0.39866 0.00138 0.00000 0.23252 0.23277 -0.16589 D75 1.73500 0.00090 0.00000 0.25232 0.25159 1.98659 D76 -2.51713 0.00070 0.00000 0.25217 0.25269 -2.26444 D77 -2.57822 0.00135 0.00000 0.24668 0.24761 -2.33061 D78 -0.44457 0.00086 0.00000 0.26648 0.26643 -0.17814 D79 1.58649 0.00066 0.00000 0.26633 0.26753 1.85402 D80 1.66657 0.00108 0.00000 0.25831 0.25797 1.92454 D81 -2.48296 0.00059 0.00000 0.27811 0.27679 -2.20616 D82 -0.45190 0.00039 0.00000 0.27796 0.27789 -0.17401 D83 -0.06357 0.00072 0.00000 0.04180 0.04118 -0.02239 D84 3.06623 0.00136 0.00000 0.04428 0.04324 3.10947 D85 0.01287 -0.00073 0.00000 -0.02840 -0.02768 -0.01481 D86 3.13948 -0.00038 0.00000 -0.03826 -0.03736 3.10212 Item Value Threshold Converged? Maximum Force 0.022400 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.484535 0.001800 NO RMS Displacement 0.100593 0.001200 NO Predicted change in Energy=-4.571410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966912 0.765263 1.403970 2 6 0 -1.393828 1.354909 0.212514 3 6 0 -1.276948 -1.356632 0.339523 4 6 0 -0.876422 -0.631386 1.453761 5 1 0 -0.546116 1.378148 2.215907 6 1 0 -0.356687 -1.122340 2.290943 7 6 0 0.323363 0.815013 -0.902870 8 1 0 0.065516 1.572516 -1.651405 9 6 0 0.264418 -0.585110 -1.085500 10 1 0 -0.266131 -1.115581 -1.876550 11 1 0 -1.029724 -2.426920 0.259878 12 1 0 -1.350656 2.451034 0.094613 13 6 0 -2.398460 -0.850960 -0.498174 14 1 0 -2.393001 -1.347341 -1.504562 15 1 0 -3.359975 -1.161893 -0.000614 16 6 0 -2.381726 0.662592 -0.666122 17 1 0 -2.180774 0.924430 -1.739888 18 1 0 -3.400229 1.072801 -0.422372 19 6 0 1.488127 1.074770 0.004862 20 6 0 1.421322 -1.184156 -0.374605 21 8 0 2.130598 -0.149553 0.282974 22 8 0 1.958497 2.073726 0.530307 23 8 0 1.882476 -2.310963 -0.264918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396247 0.000000 3 C 2.394077 2.717029 0.000000 4 C 1.400463 2.398702 1.388498 0.000000 5 H 1.100881 2.175486 3.396167 2.174442 0.000000 6 H 2.173049 3.395923 2.170210 1.100924 2.508775 7 C 2.643632 2.117619 2.969945 3.014177 3.286318 8 H 3.324587 2.377231 3.787600 3.922561 3.920201 9 C 3.088226 2.863266 2.236458 2.784152 3.925638 10 H 3.845838 3.426252 2.447618 3.420214 4.800549 11 H 3.391595 3.799611 1.101353 2.161665 4.305631 12 H 2.168756 1.103293 3.816246 3.401985 2.509633 13 C 2.877440 2.525910 1.488365 2.484927 3.970685 14 H 3.867348 3.353931 2.155531 3.400629 4.968014 15 H 3.378393 3.200852 2.119580 2.926547 4.391193 16 C 2.509486 1.492396 2.511797 2.904174 3.491071 17 H 3.373816 2.148597 3.216224 3.784348 4.304217 18 H 3.057962 2.123278 3.315260 3.576832 3.898681 19 C 2.842624 2.902974 3.697208 3.255975 3.019752 20 C 3.559104 3.836226 2.796495 2.987993 4.140889 21 O 3.418784 3.832747 3.615467 3.262679 3.637980 22 O 3.321653 3.443221 4.719306 4.025812 3.098090 23 O 4.513022 4.939709 3.355303 3.658737 5.065776 6 7 8 9 10 6 H 0.000000 7 C 3.796873 0.000000 8 H 4.794018 1.095719 0.000000 9 C 3.474875 1.413214 2.239456 0.000000 10 H 4.168482 2.241148 2.717820 1.090248 0.000000 11 H 2.506019 3.700399 4.565965 2.622424 2.620497 12 H 4.310551 2.544382 2.413693 3.635836 4.216921 13 C 3.467227 3.216763 3.643399 2.739808 2.552797 14 H 4.313127 3.523697 3.819874 2.796155 2.171557 15 H 3.777901 4.276587 4.683598 3.826993 3.618445 16 C 4.003873 2.719704 2.790652 2.955456 3.017081 17 H 4.874850 2.642588 2.339586 2.947185 2.801103 18 H 4.630752 3.763305 3.711014 4.076523 4.089769 19 C 3.668351 1.499375 2.239373 2.332715 3.378575 20 C 3.204728 2.341208 3.326811 1.484134 2.260097 21 O 3.341383 2.367006 3.312388 2.354796 3.367650 22 O 4.321429 2.512373 2.931630 3.542618 4.573139 23 O 3.599875 3.550992 4.506119 2.504004 2.939866 11 12 13 14 15 11 H 0.000000 12 H 4.891293 0.000000 13 C 2.220750 3.514606 0.000000 14 H 2.477350 4.251059 1.122159 0.000000 15 H 2.664248 4.135175 1.126390 1.797579 0.000000 16 C 3.497209 2.200079 1.522934 2.177830 2.174538 17 H 4.068848 2.526858 2.177441 2.293766 2.961137 18 H 4.281682 2.523400 2.170286 2.835971 2.274502 19 C 4.320467 3.156081 4.366582 4.817482 5.339174 20 C 2.820400 4.595502 3.836278 3.981518 4.795953 21 O 3.895455 4.349445 4.649144 5.009284 5.590317 22 O 5.409104 3.358971 5.347395 5.897451 6.247979 23 O 2.961379 5.767064 4.529066 4.554667 5.373408 16 17 18 19 20 16 C 0.000000 17 H 1.123350 0.000000 18 H 1.124737 1.801370 0.000000 19 C 3.949161 4.065413 4.906990 0.000000 20 C 4.237763 4.391495 5.323860 2.291551 0.000000 21 O 4.682033 4.881940 5.708039 1.410349 1.416294 22 O 4.718080 4.858830 5.534021 1.222805 3.423626 23 O 5.214060 5.399380 6.275478 3.419282 1.222452 21 22 23 21 O 0.000000 22 O 2.243605 0.000000 23 O 2.243534 4.456867 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 -0.929919 0.981631 1.275274 2 6 0 -1.407291 1.362098 0.019540 3 6 0 -1.209054 -1.290355 0.574013 4 6 0 -0.797994 -0.386371 1.544462 5 1 0 -0.503975 1.726710 1.964744 6 1 0 -0.240785 -0.724102 2.431868 7 6 0 0.292282 0.691189 -1.050808 8 1 0 -0.008383 1.312394 -1.901870 9 6 0 0.268386 -0.721096 -1.005498 10 1 0 -0.268994 -1.384110 -1.683935 11 1 0 -0.933572 -2.353365 0.658262 12 1 0 -1.398973 2.425806 -0.273224 13 6 0 -2.367986 -0.952496 -0.296595 14 1 0 -2.376897 -1.603684 -1.210442 15 1 0 -3.305642 -1.202325 0.275368 16 6 0 -2.399491 0.514448 -0.704528 17 1 0 -2.236750 0.605270 -1.812311 18 1 0 -3.422007 0.934118 -0.496272 19 6 0 1.474448 1.120887 -0.234738 20 6 0 1.461755 -1.170601 -0.246243 21 8 0 2.159449 -0.027303 0.214170 22 8 0 1.930697 2.202121 0.108803 23 8 0 1.957999 -2.253908 0.026844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489681 0.8576814 0.6507870 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 468.2632397961 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.018464 -0.000704 0.000282 Ang= -2.12 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) = -0.492007775917E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408486 0.000187212 -0.003218375 2 6 -0.001414551 -0.000293264 0.005015008 3 6 0.000141075 0.000143348 0.000381487 4 6 0.000201788 0.000429001 -0.000210772 5 1 -0.000353170 0.000008642 -0.000235973 6 1 -0.000048198 0.000193637 -0.000132226 7 6 0.006382545 -0.007208509 -0.003725093 8 1 -0.003085080 -0.000820331 0.001238294 9 6 0.000665405 0.005869916 0.004974989 10 1 0.002149745 -0.000017693 -0.001248188 11 1 -0.000634623 -0.000268361 -0.000713375 12 1 0.001409944 -0.000228274 0.000297381 13 6 0.000006969 0.000409485 -0.000926253 14 1 0.000125043 -0.000004871 -0.000103812 15 1 0.000086913 0.000309468 0.000349460 16 6 0.000108087 -0.000107830 -0.000039234 17 1 0.000009891 0.000006896 0.000180153 18 1 -0.000532529 -0.000209287 0.000184752 19 6 -0.000418699 -0.001908943 0.001631770 20 6 0.000817801 0.003864910 0.000104855 21 8 -0.001958521 0.000780638 -0.000970694 22 8 -0.001183369 -0.006057955 -0.003612917 23 8 -0.002067981 0.004922166 0.000778764 ------------------------------------------------------------------- Cartesian Forces: Max 0.007208509 RMS 0.002204006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008461595 RMS 0.001374036 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08723 0.00052 0.00252 0.00740 0.01031 Eigenvalues --- 0.01666 0.01865 0.01998 0.02095 0.02222 Eigenvalues --- 0.02760 0.03063 0.03119 0.03665 0.03758 Eigenvalues --- 0.04193 0.04807 0.05060 0.05080 0.05397 Eigenvalues --- 0.06950 0.07062 0.07307 0.07610 0.08057 Eigenvalues --- 0.08545 0.08585 0.08692 0.09749 0.10884 Eigenvalues --- 0.11351 0.12934 0.13200 0.14856 0.15724 Eigenvalues --- 0.15759 0.20054 0.21988 0.24985 0.25036 Eigenvalues --- 0.27501 0.29358 0.31197 0.31259 0.31381 Eigenvalues --- 0.31393 0.31457 0.32157 0.32450 0.33196 Eigenvalues --- 0.33431 0.33498 0.33822 0.33882 0.33928 Eigenvalues --- 0.34271 0.35961 0.43563 0.47130 0.53783 Eigenvalues --- 0.58356 0.94997 0.99991 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D65 R13 1 0.54691 0.51980 0.16667 -0.16207 -0.14017 D3 D6 D64 R7 R1 1 -0.13948 -0.13911 -0.13884 -0.13843 -0.13698 RFO step: Lambda0=1.185524401D-04 Lambda=-4.01953187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08512742 RMS(Int)= 0.00475165 Iteration 2 RMS(Cart)= 0.00485273 RMS(Int)= 0.00109315 Iteration 3 RMS(Cart)= 0.00002429 RMS(Int)= 0.00109291 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63853 -0.00361 0.00000 -0.01900 -0.01908 2.61945 R2 2.64649 -0.00116 0.00000 -0.00585 -0.00624 2.64025 R3 2.08036 -0.00030 0.00000 -0.00171 -0.00171 2.07865 R4 4.00172 0.00174 0.00000 0.08662 0.08615 4.08787 R5 2.08492 -0.00020 0.00000 -0.00215 -0.00215 2.08277 R6 2.82022 0.00009 0.00000 0.00019 0.00026 2.82048 R7 2.62388 -0.00065 0.00000 0.01721 0.01692 2.64080 R8 4.22629 0.00023 0.00000 -0.18109 -0.18113 4.04516 R9 2.08126 0.00017 0.00000 0.00394 0.00394 2.08520 R10 2.81260 -0.00002 0.00000 0.00696 0.00782 2.82043 R11 2.08045 -0.00021 0.00000 -0.00168 -0.00168 2.07877 R12 2.07061 -0.00069 0.00000 -0.00467 -0.00467 2.06594 R13 2.67059 -0.00846 0.00000 -0.02187 -0.02245 2.64814 R14 2.83341 -0.00313 0.00000 -0.02175 -0.02207 2.81134 R15 2.06027 -0.00013 0.00000 0.00767 0.00767 2.06794 R16 2.80461 -0.00333 0.00000 0.00541 0.00581 2.81042 R17 2.12057 0.00010 0.00000 0.00041 0.00041 2.12099 R18 2.12857 -0.00001 0.00000 0.00089 0.00089 2.12946 R19 2.87793 -0.00092 0.00000 0.00054 0.00170 2.87963 R20 2.12282 -0.00017 0.00000 -0.00005 -0.00005 2.12278 R21 2.12544 0.00045 0.00000 0.00390 0.00390 2.12935 R22 2.66517 -0.00589 0.00000 -0.01657 -0.01691 2.64827 R23 2.31077 -0.00696 0.00000 -0.01272 -0.01272 2.29805 R24 2.67641 -0.00531 0.00000 -0.02293 -0.02282 2.65359 R25 2.31010 -0.00525 0.00000 -0.00923 -0.00923 2.30087 A1 2.06151 0.00036 0.00000 0.00439 0.00457 2.06607 A2 2.10729 -0.00032 0.00000 -0.00338 -0.00352 2.10376 A3 2.09935 -0.00005 0.00000 0.00243 0.00210 2.10145 A4 1.66478 -0.00025 0.00000 0.01176 0.01137 1.67616 A5 2.09300 -0.00043 0.00000 -0.00638 -0.00704 2.08595 A6 2.10468 0.00053 0.00000 0.00556 0.00550 2.11018 A7 1.73684 0.00031 0.00000 -0.00977 -0.00805 1.72879 A8 1.67942 -0.00055 0.00000 -0.03972 -0.04104 1.63838 A9 2.00851 0.00011 0.00000 0.01601 0.01611 2.02462 A10 1.70351 -0.00073 0.00000 0.00302 0.00325 1.70676 A11 2.09540 0.00023 0.00000 0.00486 0.00378 2.09918 A12 2.08468 0.00009 0.00000 -0.01589 -0.01660 2.06808 A13 1.70566 0.00028 0.00000 0.00347 0.00499 1.71065 A14 1.61431 0.00036 0.00000 0.06198 0.06071 1.67502 A15 2.04723 -0.00028 0.00000 -0.01314 -0.01394 2.03329 A16 2.06432 -0.00020 0.00000 -0.00681 -0.00672 2.05760 A17 2.09702 -0.00003 0.00000 0.00399 0.00385 2.10087 A18 2.11003 0.00018 0.00000 0.00370 0.00363 2.11367 A19 1.56354 -0.00058 0.00000 -0.03085 -0.02824 1.53530 A20 1.86172 0.00076 0.00000 -0.00204 -0.00588 1.85584 A21 1.84096 -0.00057 0.00000 -0.03929 -0.03829 1.80268 A22 2.19793 0.00004 0.00000 0.00592 0.00405 2.20198 A23 2.06760 0.00083 0.00000 0.03073 0.02887 2.09646 A24 1.85696 -0.00059 0.00000 0.00635 0.00750 1.86446 A25 1.86312 0.00067 0.00000 0.03936 0.03570 1.89883 A26 1.52986 -0.00010 0.00000 0.04547 0.04716 1.57702 A27 1.66372 -0.00009 0.00000 0.03973 0.04272 1.70645 A28 2.20945 0.00013 0.00000 -0.01193 -0.01577 2.19368 A29 1.88124 -0.00066 0.00000 -0.01641 -0.01786 1.86337 A30 2.12997 0.00038 0.00000 -0.01940 -0.02334 2.10663 A31 1.92923 0.00016 0.00000 0.00477 0.00474 1.93398 A32 1.87635 0.00012 0.00000 -0.01201 -0.01203 1.86432 A33 1.97300 -0.00054 0.00000 -0.00195 -0.00209 1.97090 A34 1.85272 0.00009 0.00000 0.00855 0.00859 1.86131 A35 1.91842 0.00017 0.00000 0.01017 0.00971 1.92813 A36 1.90968 0.00004 0.00000 -0.00959 -0.00917 1.90051 A37 1.98601 -0.00019 0.00000 -0.00619 -0.00660 1.97941 A38 1.91369 0.00003 0.00000 -0.00047 -0.00027 1.91341 A39 1.87827 0.00024 0.00000 0.00993 0.00999 1.88825 A40 1.91668 -0.00019 0.00000 0.00039 -0.00003 1.91665 A41 1.90564 0.00010 0.00000 0.00041 0.00110 1.90673 A42 1.85890 0.00003 0.00000 -0.00379 -0.00386 1.85504 A43 1.89956 0.00212 0.00000 0.01237 0.01168 1.91124 A44 2.34689 0.00010 0.00000 0.00529 0.00526 2.35215 A45 2.03669 -0.00221 0.00000 -0.01726 -0.01721 2.01947 A46 1.89433 0.00212 0.00000 0.01608 0.01653 1.91086 A47 2.35901 -0.00024 0.00000 -0.00526 -0.00565 2.35336 A48 2.02948 -0.00186 0.00000 -0.01014 -0.01052 2.01896 A49 1.89068 -0.00297 0.00000 -0.01598 -0.01616 1.87452 D1 -1.18288 0.00067 0.00000 0.03787 0.04003 -1.14284 D2 -3.00201 0.00056 0.00000 0.04368 0.04427 -2.95773 D3 0.57117 -0.00003 0.00000 -0.00057 -0.00028 0.57088 D4 1.77375 0.00057 0.00000 0.05909 0.06054 1.83430 D5 -0.04538 0.00047 0.00000 0.06490 0.06479 0.01941 D6 -2.75539 -0.00012 0.00000 0.02065 0.02023 -2.73516 D7 -0.05342 0.00028 0.00000 0.02327 0.02343 -0.02998 D8 2.92514 -0.00003 0.00000 0.02960 0.02910 2.95424 D9 -3.01092 0.00041 0.00000 0.00279 0.00357 -3.00735 D10 -0.03236 0.00010 0.00000 0.00912 0.00923 -0.02312 D11 -2.82971 -0.00030 0.00000 -0.13060 -0.13054 -2.96025 D12 1.22610 -0.00029 0.00000 -0.12497 -0.12360 1.10250 D13 -0.74389 0.00030 0.00000 -0.11390 -0.11325 -0.85714 D14 -0.70763 -0.00074 0.00000 -0.13630 -0.13672 -0.84435 D15 -2.93501 -0.00073 0.00000 -0.13067 -0.12977 -3.06478 D16 1.37819 -0.00014 0.00000 -0.11960 -0.11943 1.25877 D17 1.33061 -0.00069 0.00000 -0.13139 -0.13096 1.19965 D18 -0.89677 -0.00069 0.00000 -0.12577 -0.12402 -1.02078 D19 -2.86675 -0.00009 0.00000 -0.11470 -0.11368 -2.98043 D20 -0.43079 -0.00017 0.00000 -0.00047 -0.00065 -0.43143 D21 -2.58489 0.00019 0.00000 0.00383 0.00432 -2.58058 D22 1.68311 0.00001 0.00000 0.00313 0.00355 1.68667 D23 1.31504 -0.00069 0.00000 -0.00999 -0.01158 1.30346 D24 -0.83907 -0.00033 0.00000 -0.00569 -0.00661 -0.84568 D25 -2.85425 -0.00052 0.00000 -0.00639 -0.00738 -2.86163 D26 3.12264 -0.00060 0.00000 -0.03756 -0.03838 3.08426 D27 0.96854 -0.00023 0.00000 -0.03327 -0.03342 0.93512 D28 -1.04664 -0.00042 0.00000 -0.03397 -0.03418 -1.08082 D29 1.11423 -0.00025 0.00000 0.03300 0.03099 1.14522 D30 -1.86306 0.00008 0.00000 0.02660 0.02526 -1.83780 D31 2.92120 -0.00032 0.00000 0.04037 0.04004 2.96124 D32 -0.05609 0.00001 0.00000 0.03397 0.03432 -0.02177 D33 -0.58265 -0.00027 0.00000 -0.03780 -0.03789 -0.62054 D34 2.72325 0.00006 0.00000 -0.04421 -0.04362 2.67963 D35 -0.78510 -0.00014 0.00000 -0.11432 -0.11545 -0.90055 D36 -3.01287 -0.00037 0.00000 -0.12462 -0.12514 -3.13801 D37 1.14161 -0.00074 0.00000 -0.10936 -0.10958 1.03203 D38 -2.91221 -0.00027 0.00000 -0.12094 -0.12140 -3.03361 D39 1.14321 -0.00049 0.00000 -0.13123 -0.13109 1.01211 D40 -0.98550 -0.00086 0.00000 -0.11597 -0.11553 -1.10103 D41 1.31184 -0.00008 0.00000 -0.11896 -0.11982 1.19202 D42 -0.91593 -0.00030 0.00000 -0.12926 -0.12951 -1.04544 D43 -3.04464 -0.00067 0.00000 -0.11400 -0.11395 3.12460 D44 2.83264 -0.00031 0.00000 0.04935 0.04874 2.88138 D45 -1.43562 -0.00005 0.00000 0.05526 0.05463 -1.38098 D46 0.67385 -0.00026 0.00000 0.03382 0.03388 0.70773 D47 1.08424 0.00031 0.00000 0.01213 0.01289 1.09713 D48 3.09917 0.00056 0.00000 0.01804 0.01878 3.11795 D49 -1.07455 0.00036 0.00000 -0.00339 -0.00197 -1.07652 D50 -0.66137 -0.00016 0.00000 -0.02298 -0.02261 -0.68398 D51 1.35356 0.00010 0.00000 -0.01707 -0.01672 1.33684 D52 -2.82016 -0.00011 0.00000 -0.03851 -0.03747 -2.85763 D53 -0.24833 0.00071 0.00000 0.13220 0.13350 -0.11483 D54 1.49352 0.00118 0.00000 0.21870 0.21775 1.71127 D55 -2.01877 0.00080 0.00000 0.07877 0.07869 -1.94007 D56 -2.02829 0.00086 0.00000 0.17178 0.17348 -1.85481 D57 -0.28645 0.00132 0.00000 0.25828 0.25773 -0.02871 D58 2.48446 0.00094 0.00000 0.11834 0.11868 2.60313 D59 1.71065 0.00014 0.00000 0.08961 0.09095 1.80160 D60 -2.83069 0.00060 0.00000 0.17611 0.17520 -2.65548 D61 -0.05978 0.00022 0.00000 0.03618 0.03614 -0.02364 D62 2.02561 0.00018 0.00000 -0.04805 -0.05114 1.97448 D63 -1.10379 -0.00022 0.00000 -0.09098 -0.09321 -1.19700 D64 -2.54472 -0.00056 0.00000 -0.09693 -0.09822 -2.64294 D65 0.60906 -0.00096 0.00000 -0.13986 -0.14029 0.46877 D66 0.05230 -0.00018 0.00000 -0.03127 -0.03114 0.02116 D67 -3.07711 -0.00057 0.00000 -0.07420 -0.07322 3.13286 D68 -1.86286 -0.00052 0.00000 -0.08186 -0.07935 -1.94221 D69 1.31010 -0.00078 0.00000 -0.11076 -0.10864 1.20146 D70 0.04833 0.00002 0.00000 -0.02835 -0.02918 0.01915 D71 -3.06190 -0.00024 0.00000 -0.05724 -0.05846 -3.12036 D72 2.83969 -0.00038 0.00000 -0.15867 -0.15798 2.68171 D73 -0.27054 -0.00064 0.00000 -0.18757 -0.18726 -0.45780 D74 -0.16589 0.00019 0.00000 -0.01810 -0.01822 -0.18411 D75 1.98659 -0.00006 0.00000 -0.02288 -0.02334 1.96326 D76 -2.26444 -0.00007 0.00000 -0.02699 -0.02737 -2.29181 D77 -2.33061 0.00024 0.00000 -0.03062 -0.03033 -2.36095 D78 -0.17814 -0.00001 0.00000 -0.03540 -0.03545 -0.21358 D79 1.85402 -0.00002 0.00000 -0.03951 -0.03949 1.81453 D80 1.92454 0.00001 0.00000 -0.04121 -0.04091 1.88363 D81 -2.20616 -0.00023 0.00000 -0.04599 -0.04602 -2.25219 D82 -0.17401 -0.00024 0.00000 -0.05009 -0.05006 -0.22407 D83 -0.02239 0.00023 0.00000 0.01433 0.01334 -0.00905 D84 3.10947 0.00056 0.00000 0.04875 0.04663 -3.12709 D85 -0.01481 -0.00012 0.00000 0.00776 0.00898 -0.00583 D86 3.10212 0.00010 0.00000 0.03047 0.03201 3.13412 Item Value Threshold Converged? Maximum Force 0.008462 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.467989 0.001800 NO RMS Displacement 0.084731 0.001200 NO Predicted change in Energy=-3.435303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959708 0.706837 1.424833 2 6 0 -1.383773 1.345561 0.270011 3 6 0 -1.271170 -1.362079 0.261109 4 6 0 -0.881127 -0.688109 1.421495 5 1 0 -0.547192 1.285649 2.264329 6 1 0 -0.386606 -1.219288 2.248161 7 6 0 0.308948 0.765377 -0.945537 8 1 0 -0.045361 1.467439 -1.704987 9 6 0 0.272185 -0.632891 -1.030609 10 1 0 -0.141383 -1.211198 -1.862492 11 1 0 -1.068159 -2.440931 0.149554 12 1 0 -1.288347 2.440571 0.188840 13 6 0 -2.409926 -0.813219 -0.532341 14 1 0 -2.443720 -1.276292 -1.554179 15 1 0 -3.355398 -1.125782 -0.004886 16 6 0 -2.382581 0.706796 -0.636638 17 1 0 -2.178124 1.012038 -1.698186 18 1 0 -3.401256 1.115045 -0.381069 19 6 0 1.477407 1.114389 -0.093399 20 6 0 1.437367 -1.140403 -0.258230 21 8 0 2.138681 -0.057912 0.296929 22 8 0 1.973035 2.154283 0.296231 23 8 0 1.892937 -2.243517 -0.017269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386151 0.000000 3 C 2.394092 2.709996 0.000000 4 C 1.397161 2.390478 1.397450 0.000000 5 H 1.099975 2.163507 3.398161 2.172004 0.000000 6 H 2.171698 3.389081 2.179729 1.100036 2.510131 7 C 2.689157 2.163209 2.911844 3.021877 3.362573 8 H 3.348181 2.388895 3.657091 3.888416 4.005041 9 C 3.056407 2.889305 2.140606 2.710349 3.899845 10 H 3.892945 3.553606 2.410158 3.406672 4.840410 11 H 3.398021 3.801533 1.103440 2.173753 4.316373 12 H 2.154418 1.102153 3.803376 3.387315 2.488133 13 C 2.871277 2.521327 1.492506 2.484020 3.961866 14 H 3.874223 3.365304 2.162753 3.412081 4.974069 15 H 3.337951 3.173391 2.114378 2.889314 4.341699 16 C 2.504841 1.492531 2.514244 2.904485 3.481283 17 H 3.366145 2.148494 3.209024 3.782210 4.293754 18 H 3.064159 2.132435 3.329534 3.584920 3.895242 19 C 2.900113 2.893416 3.716617 3.332654 3.112428 20 C 3.462797 3.797090 2.766772 2.898527 4.023370 21 O 3.384822 3.791853 3.650921 3.283449 3.590227 22 O 3.459743 3.452952 4.784443 4.182302 3.313530 23 O 4.349923 4.868351 3.296362 3.490668 4.859519 6 7 8 9 10 6 H 0.000000 7 C 3.823924 0.000000 8 H 4.791902 1.093247 0.000000 9 C 3.395320 1.401336 2.228678 0.000000 10 H 4.117968 2.224962 2.684981 1.094306 0.000000 11 H 2.522118 3.657330 4.445312 2.541322 2.533670 12 H 4.295172 2.577680 2.465478 3.656294 4.342684 13 C 3.462644 3.170958 3.488219 2.733955 2.659695 14 H 4.323512 3.480810 3.647319 2.839759 2.323801 15 H 3.728094 4.229508 4.535580 3.801895 3.713204 16 C 4.001971 2.709830 2.680028 2.999626 3.194431 17 H 4.874629 2.610143 2.180852 3.025800 3.019618 18 H 4.631422 3.769152 3.624772 4.119630 4.269987 19 C 3.795194 1.487697 2.245146 2.320325 3.340438 20 C 3.100822 2.318991 3.330530 1.487208 2.251915 21 O 3.396053 2.359969 3.332327 2.361518 3.345424 22 O 4.556195 2.498045 2.924132 3.524448 4.522975 23 O 3.373060 3.524790 4.514043 2.499562 2.934107 11 12 13 14 15 11 H 0.000000 12 H 4.886624 0.000000 13 C 2.216927 3.516417 0.000000 14 H 2.480173 4.264748 1.122378 0.000000 15 H 2.642902 4.126633 1.126863 1.803917 0.000000 16 C 3.500570 2.210145 1.523834 2.185923 2.168830 17 H 4.070524 2.528493 2.178185 2.308189 2.970439 18 H 4.286008 2.558555 2.173435 2.830469 2.272646 19 C 4.379410 3.080229 4.361158 4.819177 5.327494 20 C 2.852249 4.522473 3.870898 4.093994 4.799478 21 O 3.998040 4.242478 4.684870 5.090133 5.605028 22 O 5.512383 3.275683 5.357513 5.890720 6.264318 23 O 2.972354 5.666015 4.563516 4.701511 5.366051 16 17 18 19 20 16 C 0.000000 17 H 1.123325 0.000000 18 H 1.126801 1.800405 0.000000 19 C 3.919279 3.993585 4.887136 0.000000 20 C 4.259969 4.447275 5.339888 2.261163 0.000000 21 O 4.679545 4.874432 5.703193 1.401403 1.404219 22 O 4.683679 4.744949 5.515592 1.216075 3.383684 23 O 5.231445 5.477012 6.280188 3.384375 1.217566 21 22 23 21 O 0.000000 22 O 2.218388 0.000000 23 O 2.221707 4.409687 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 -0.893101 0.812553 1.389865 2 6 0 -1.353535 1.378109 0.211068 3 6 0 -1.249783 -1.325082 0.372530 4 6 0 -0.819049 -0.580129 1.473611 5 1 0 -0.450934 1.441842 2.176269 6 1 0 -0.298834 -1.059785 2.315861 7 6 0 0.295771 0.712218 -1.020132 8 1 0 -0.081528 1.365975 -1.810978 9 6 0 0.251800 -0.688414 -1.013867 10 1 0 -0.191162 -1.316705 -1.792675 11 1 0 -1.053999 -2.409925 0.323895 12 1 0 -1.257443 2.465137 0.056547 13 6 0 -2.412704 -0.822251 -0.416361 14 1 0 -2.482096 -1.349736 -1.404630 15 1 0 -3.340987 -1.095340 0.161162 16 6 0 -2.384096 0.687777 -0.619014 17 1 0 -2.214289 0.923209 -1.704185 18 1 0 -3.392371 1.116949 -0.356577 19 6 0 1.493156 1.109005 -0.231416 20 6 0 1.440558 -1.151473 -0.249525 21 8 0 2.163432 -0.039314 0.211327 22 8 0 2.004792 2.169122 0.073901 23 8 0 1.900468 -2.239246 0.046615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683100 0.8570205 0.6526981 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 469.1297795635 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 -0.031977 -0.000508 0.011512 Ang= -3.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504078144643E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.002062445 -0.005792555 0.006717553 2 6 -0.002306572 0.003816240 -0.007791632 3 6 -0.000069369 0.000312734 0.000071203 4 6 -0.000675574 -0.000114093 -0.000652281 5 1 0.000611681 0.000031286 0.000704859 6 1 0.000219433 -0.000330646 -0.000302063 7 6 -0.003832567 0.009970712 -0.000677800 8 1 0.000091357 0.000569086 -0.000063427 9 6 -0.001589545 -0.010072082 -0.001907686 10 1 -0.000166328 -0.000287833 0.000850506 11 1 0.000035626 0.000905869 0.000390301 12 1 0.000070338 0.000507580 -0.000889727 13 6 0.000342213 0.000812054 0.001038717 14 1 0.000952786 0.001015408 0.000695536 15 1 -0.000260708 -0.000207548 -0.000789996 16 6 -0.000485021 -0.000207633 -0.000533788 17 1 -0.000698708 0.000053555 0.000003497 18 1 0.001096626 -0.000611007 0.000456515 19 6 -0.002166799 0.002290641 -0.003258799 20 6 -0.000858866 -0.003205976 -0.000458501 21 8 0.001865263 -0.002148913 0.002117121 22 8 0.003481872 0.011512094 0.003589577 23 8 0.002280418 -0.008818974 0.000690315 ------------------------------------------------------------------- Cartesian Forces: Max 0.011512094 RMS 0.003149030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012413443 RMS 0.002177825 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 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08757 0.00119 0.00310 0.00810 0.01025 Eigenvalues --- 0.01669 0.01859 0.02000 0.02106 0.02228 Eigenvalues --- 0.02878 0.02986 0.03128 0.03696 0.03770 Eigenvalues --- 0.04151 0.04823 0.05076 0.05090 0.05428 Eigenvalues --- 0.06867 0.07078 0.07326 0.07530 0.08075 Eigenvalues --- 0.08558 0.08567 0.08635 0.09667 0.10733 Eigenvalues --- 0.11278 0.12874 0.13091 0.14911 0.15766 Eigenvalues --- 0.15785 0.20017 0.22093 0.24983 0.25054 Eigenvalues --- 0.27577 0.29337 0.31198 0.31259 0.31354 Eigenvalues --- 0.31381 0.31457 0.32148 0.32466 0.33198 Eigenvalues --- 0.33431 0.33502 0.33825 0.33883 0.33929 Eigenvalues --- 0.34377 0.36011 0.43525 0.47157 0.53816 Eigenvalues --- 0.58427 0.95007 1.00352 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D58 R13 1 0.53930 0.52967 -0.15897 0.15777 -0.14152 R1 D60 D6 D3 R7 1 -0.13976 -0.13945 -0.13893 -0.13760 -0.13713 RFO step: Lambda0=1.355298201D-04 Lambda=-2.07621665D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04834125 RMS(Int)= 0.00096531 Iteration 2 RMS(Cart)= 0.00130115 RMS(Int)= 0.00025932 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00025932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61945 0.00903 0.00000 0.01925 0.01936 2.63881 R2 2.64025 -0.00024 0.00000 0.00171 0.00195 2.64220 R3 2.07865 0.00078 0.00000 0.00234 0.00234 2.08099 R4 4.08787 -0.00128 0.00000 0.01169 0.01169 4.09956 R5 2.08277 0.00058 0.00000 0.00148 0.00148 2.08424 R6 2.82048 -0.00051 0.00000 -0.00571 -0.00566 2.81481 R7 2.64080 -0.00073 0.00000 -0.01399 -0.01388 2.62691 R8 4.04516 -0.00092 0.00000 0.03613 0.03603 4.08119 R9 2.08520 -0.00092 0.00000 -0.00317 -0.00317 2.08203 R10 2.82043 -0.00010 0.00000 -0.00516 -0.00526 2.81517 R11 2.07877 0.00003 0.00000 0.00057 0.00057 2.07934 R12 2.06594 0.00038 0.00000 -0.00074 -0.00074 2.06520 R13 2.64814 0.01207 0.00000 0.01628 0.01598 2.66412 R14 2.81134 0.00341 0.00000 0.00379 0.00375 2.81510 R15 2.06794 -0.00043 0.00000 -0.00367 -0.00367 2.06427 R16 2.81042 0.00362 0.00000 0.00465 0.00460 2.81502 R17 2.12099 -0.00108 0.00000 -0.00315 -0.00315 2.11784 R18 2.12946 -0.00009 0.00000 -0.00079 -0.00079 2.12868 R19 2.87963 -0.00033 0.00000 -0.00548 -0.00555 2.87408 R20 2.12278 -0.00012 0.00000 -0.00160 -0.00160 2.12118 R21 2.12935 -0.00111 0.00000 -0.00363 -0.00363 2.12572 R22 2.64827 0.00968 0.00000 0.01886 0.01897 2.66724 R23 2.29805 0.01241 0.00000 0.01196 0.01196 2.31001 R24 2.65359 0.00734 0.00000 0.01267 0.01278 2.66637 R25 2.30087 0.00898 0.00000 0.00767 0.00767 2.30854 A1 2.06607 -0.00078 0.00000 0.00042 0.00012 2.06619 A2 2.10376 0.00081 0.00000 0.00505 0.00520 2.10896 A3 2.10145 0.00002 0.00000 -0.00576 -0.00565 2.09581 A4 1.67616 -0.00016 0.00000 0.00745 0.00734 1.68350 A5 2.08595 0.00128 0.00000 0.00832 0.00843 2.09438 A6 2.11018 -0.00139 0.00000 -0.00679 -0.00692 2.10326 A7 1.72879 -0.00081 0.00000 -0.01016 -0.00985 1.71893 A8 1.63838 0.00089 0.00000 -0.00127 -0.00160 1.63678 A9 2.02462 0.00012 0.00000 -0.00033 -0.00026 2.02436 A10 1.70676 0.00102 0.00000 -0.01292 -0.01316 1.69360 A11 2.09918 -0.00048 0.00000 -0.00270 -0.00275 2.09643 A12 2.06808 -0.00011 0.00000 0.01477 0.01444 2.08252 A13 1.71065 -0.00072 0.00000 -0.00455 -0.00427 1.70639 A14 1.67502 -0.00020 0.00000 -0.00702 -0.00703 1.66799 A15 2.03329 0.00054 0.00000 -0.00145 -0.00141 2.03188 A16 2.05760 0.00078 0.00000 0.00223 0.00192 2.05952 A17 2.10087 0.00010 0.00000 -0.00057 -0.00046 2.10041 A18 2.11367 -0.00083 0.00000 -0.00264 -0.00249 2.11118 A19 1.53530 0.00037 0.00000 0.00360 0.00385 1.53915 A20 1.85584 -0.00116 0.00000 0.00868 0.00763 1.86348 A21 1.80268 0.00027 0.00000 -0.03189 -0.03123 1.77145 A22 2.20198 0.00011 0.00000 0.00276 0.00284 2.20482 A23 2.09646 -0.00081 0.00000 0.00113 0.00094 2.09741 A24 1.86446 0.00091 0.00000 0.00477 0.00477 1.86923 A25 1.89883 -0.00085 0.00000 -0.00784 -0.00892 1.88991 A26 1.57702 0.00044 0.00000 -0.02514 -0.02466 1.55236 A27 1.70645 -0.00038 0.00000 0.02070 0.02106 1.72751 A28 2.19368 -0.00055 0.00000 0.00513 0.00493 2.19860 A29 1.86337 0.00162 0.00000 0.00655 0.00660 1.86998 A30 2.10663 -0.00077 0.00000 -0.00372 -0.00364 2.10299 A31 1.93398 -0.00042 0.00000 -0.00879 -0.00840 1.92558 A32 1.86432 -0.00041 0.00000 0.00540 0.00554 1.86985 A33 1.97090 0.00170 0.00000 0.01230 0.01135 1.98226 A34 1.86131 0.00033 0.00000 -0.00059 -0.00071 1.86060 A35 1.92813 -0.00081 0.00000 -0.00991 -0.00968 1.91845 A36 1.90051 -0.00045 0.00000 0.00165 0.00189 1.90240 A37 1.97941 -0.00003 0.00000 0.00215 0.00143 1.98083 A38 1.91341 0.00001 0.00000 0.00472 0.00489 1.91831 A39 1.88825 0.00009 0.00000 -0.00655 -0.00629 1.88197 A40 1.91665 0.00027 0.00000 0.00042 0.00057 1.91722 A41 1.90673 -0.00037 0.00000 -0.00251 -0.00226 1.90448 A42 1.85504 0.00003 0.00000 0.00160 0.00150 1.85654 A43 1.91124 -0.00361 0.00000 -0.01278 -0.01294 1.89830 A44 2.35215 -0.00022 0.00000 -0.00083 -0.00079 2.35135 A45 2.01947 0.00384 0.00000 0.01394 0.01398 2.03345 A46 1.91086 -0.00349 0.00000 -0.01261 -0.01276 1.89810 A47 2.35336 -0.00016 0.00000 -0.00071 -0.00063 2.35273 A48 2.01896 0.00365 0.00000 0.01331 0.01339 2.03235 A49 1.87452 0.00458 0.00000 0.01462 0.01462 1.88914 D1 -1.14284 -0.00109 0.00000 -0.00591 -0.00537 -1.14822 D2 -2.95773 -0.00036 0.00000 -0.00058 -0.00041 -2.95814 D3 0.57088 -0.00040 0.00000 -0.00411 -0.00410 0.56678 D4 1.83430 -0.00078 0.00000 -0.00852 -0.00817 1.82613 D5 0.01941 -0.00005 0.00000 -0.00319 -0.00320 0.01621 D6 -2.73516 -0.00009 0.00000 -0.00672 -0.00689 -2.74206 D7 -0.02998 0.00004 0.00000 0.01391 0.01393 -0.01605 D8 2.95424 0.00031 0.00000 0.00672 0.00653 2.96078 D9 -3.00735 -0.00034 0.00000 0.01547 0.01565 -2.99170 D10 -0.02312 -0.00008 0.00000 0.00827 0.00826 -0.01487 D11 -2.96025 -0.00082 0.00000 -0.05982 -0.05994 -3.02020 D12 1.10250 -0.00086 0.00000 -0.06551 -0.06570 1.03680 D13 -0.85714 -0.00154 0.00000 -0.06087 -0.06089 -0.91803 D14 -0.84435 0.00029 0.00000 -0.05158 -0.05159 -0.89593 D15 -3.06478 0.00025 0.00000 -0.05726 -0.05735 -3.12213 D16 1.25877 -0.00043 0.00000 -0.05262 -0.05254 1.20623 D17 1.19965 0.00047 0.00000 -0.05379 -0.05371 1.14594 D18 -1.02078 0.00043 0.00000 -0.05947 -0.05947 -1.08025 D19 -2.98043 -0.00025 0.00000 -0.05483 -0.05465 -3.03508 D20 -0.43143 0.00042 0.00000 -0.04156 -0.04150 -0.47294 D21 -2.58058 0.00008 0.00000 -0.04717 -0.04696 -2.62754 D22 1.68667 0.00000 0.00000 -0.04798 -0.04787 1.63880 D23 1.30346 0.00055 0.00000 -0.03472 -0.03502 1.26844 D24 -0.84568 0.00021 0.00000 -0.04033 -0.04048 -0.88616 D25 -2.86163 0.00013 0.00000 -0.04114 -0.04138 -2.90301 D26 3.08426 0.00012 0.00000 -0.04688 -0.04698 3.03729 D27 0.93512 -0.00022 0.00000 -0.05249 -0.05243 0.88269 D28 -1.08082 -0.00030 0.00000 -0.05329 -0.05334 -1.13416 D29 1.14522 0.00082 0.00000 0.00806 0.00755 1.15276 D30 -1.83780 0.00046 0.00000 0.01511 0.01480 -1.82300 D31 2.96124 0.00047 0.00000 -0.00636 -0.00658 2.95466 D32 -0.02177 0.00011 0.00000 0.00069 0.00067 -0.02110 D33 -0.62054 0.00048 0.00000 0.02008 0.02003 -0.60051 D34 2.67963 0.00012 0.00000 0.02713 0.02728 2.70692 D35 -0.90055 -0.00113 0.00000 -0.07147 -0.07126 -0.97181 D36 -3.13801 -0.00049 0.00000 -0.06390 -0.06396 3.08122 D37 1.03203 0.00024 0.00000 -0.05788 -0.05783 0.97420 D38 -3.03361 -0.00071 0.00000 -0.06426 -0.06416 -3.09778 D39 1.01211 -0.00007 0.00000 -0.05669 -0.05686 0.95525 D40 -1.10103 0.00067 0.00000 -0.05067 -0.05073 -1.15177 D41 1.19202 -0.00108 0.00000 -0.06038 -0.06044 1.13158 D42 -1.04544 -0.00044 0.00000 -0.05281 -0.05314 -1.09858 D43 3.12460 0.00029 0.00000 -0.04679 -0.04701 3.07759 D44 2.88138 0.00018 0.00000 -0.07317 -0.07343 2.80795 D45 -1.38098 0.00012 0.00000 -0.07536 -0.07552 -1.45650 D46 0.70773 0.00029 0.00000 -0.06252 -0.06262 0.64511 D47 1.09713 -0.00087 0.00000 -0.05745 -0.05717 1.03995 D48 3.11795 -0.00092 0.00000 -0.05964 -0.05926 3.05869 D49 -1.07652 -0.00075 0.00000 -0.04680 -0.04636 -1.12288 D50 -0.68398 -0.00006 0.00000 -0.04823 -0.04831 -0.73229 D51 1.33684 -0.00012 0.00000 -0.05042 -0.05040 1.28645 D52 -2.85763 0.00006 0.00000 -0.03758 -0.03750 -2.89513 D53 -0.11483 -0.00024 0.00000 0.07338 0.07321 -0.04163 D54 1.71127 -0.00065 0.00000 0.03584 0.03542 1.74668 D55 -1.94007 -0.00017 0.00000 0.05032 0.05018 -1.88990 D56 -1.85481 0.00014 0.00000 0.06063 0.06084 -1.79397 D57 -0.02871 -0.00026 0.00000 0.02309 0.02305 -0.00566 D58 2.60313 0.00022 0.00000 0.03758 0.03781 2.64094 D59 1.80160 -0.00005 0.00000 0.04317 0.04328 1.84487 D60 -2.65548 -0.00046 0.00000 0.00563 0.00548 -2.65000 D61 -0.02364 0.00003 0.00000 0.02012 0.02025 -0.00340 D62 1.97448 -0.00094 0.00000 -0.02432 -0.02493 1.94955 D63 -1.19700 -0.00024 0.00000 -0.00918 -0.00978 -1.20678 D64 -2.64294 -0.00056 0.00000 -0.03900 -0.03891 -2.68185 D65 0.46877 0.00013 0.00000 -0.02386 -0.02376 0.44501 D66 0.02116 -0.00010 0.00000 -0.02233 -0.02207 -0.00091 D67 3.13286 0.00059 0.00000 -0.00719 -0.00692 3.12595 D68 -1.94221 0.00052 0.00000 -0.01369 -0.01296 -1.95517 D69 1.20146 0.00042 0.00000 -0.01135 -0.01079 1.19067 D70 0.01915 -0.00010 0.00000 -0.01247 -0.01252 0.00663 D71 -3.12036 -0.00020 0.00000 -0.01013 -0.01035 -3.13071 D72 2.68171 0.00038 0.00000 0.00405 0.00406 2.68577 D73 -0.45780 0.00028 0.00000 0.00639 0.00623 -0.45157 D74 -0.18411 0.00023 0.00000 0.07293 0.07303 -0.11107 D75 1.96326 0.00043 0.00000 0.08092 0.08087 2.04412 D76 -2.29181 0.00040 0.00000 0.08164 0.08170 -2.21011 D77 -2.36095 0.00014 0.00000 0.08298 0.08317 -2.27778 D78 -0.21358 0.00034 0.00000 0.09097 0.09100 -0.12258 D79 1.81453 0.00031 0.00000 0.09170 0.09184 1.90637 D80 1.88363 0.00047 0.00000 0.08838 0.08843 1.97206 D81 -2.25219 0.00067 0.00000 0.09638 0.09626 -2.15593 D82 -0.22407 0.00064 0.00000 0.09710 0.09709 -0.12697 D83 -0.00905 0.00001 0.00000 0.01434 0.01415 0.00510 D84 -3.12709 -0.00049 0.00000 0.00259 0.00230 -3.12480 D85 -0.00583 0.00003 0.00000 -0.00151 -0.00138 -0.00721 D86 3.13412 0.00011 0.00000 -0.00336 -0.00311 3.13101 Item Value Threshold Converged? Maximum Force 0.012413 0.000450 NO RMS Force 0.002178 0.000300 NO Maximum Displacement 0.183016 0.001800 NO RMS Displacement 0.048404 0.001200 NO Predicted change in Energy=-1.181770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938226 0.678406 1.433652 2 6 0 -1.364044 1.343283 0.281894 3 6 0 -1.303758 -1.370691 0.258926 4 6 0 -0.897829 -0.719112 1.417828 5 1 0 -0.494632 1.233925 2.274661 6 1 0 -0.411513 -1.270484 2.236502 7 6 0 0.299242 0.743480 -0.975083 8 1 0 -0.087020 1.414228 -1.746594 9 6 0 0.292308 -0.665761 -1.013802 10 1 0 -0.106375 -1.283473 -1.821728 11 1 0 -1.123047 -2.450997 0.139911 12 1 0 -1.243949 2.436601 0.200049 13 6 0 -2.406517 -0.789336 -0.556689 14 1 0 -2.384737 -1.208351 -1.595894 15 1 0 -3.375908 -1.127760 -0.093406 16 6 0 -2.387367 0.730494 -0.610301 17 1 0 -2.227080 1.072574 -1.667300 18 1 0 -3.394714 1.122836 -0.299373 19 6 0 1.464048 1.153026 -0.141620 20 6 0 1.455284 -1.132834 -0.208588 21 8 0 2.132932 -0.006837 0.305015 22 8 0 1.940054 2.224573 0.204031 23 8 0 1.919578 -2.225427 0.079579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.390062 2.714740 0.000000 4 C 1.398192 2.400245 1.390103 0.000000 5 H 1.101214 2.176915 3.391445 2.170504 0.000000 6 H 2.172595 3.399939 2.171854 1.100337 2.506079 7 C 2.708794 2.169396 2.926108 3.049292 3.381067 8 H 3.373418 2.398038 3.641199 3.901553 4.045881 9 C 3.051398 2.908365 2.159673 2.707785 3.878412 10 H 3.890816 3.592604 2.402177 3.382251 4.823737 11 H 3.391326 3.804576 1.101763 2.164074 4.304732 12 H 2.169444 1.102935 3.808216 3.400192 2.512353 13 C 2.876040 2.517545 1.489724 2.485918 3.970571 14 H 3.851026 3.328473 2.152958 3.395993 4.951607 15 H 3.396533 3.208504 2.115883 2.931159 4.414414 16 C 2.506086 1.489534 2.518877 2.904029 3.486961 17 H 3.381186 2.148830 3.245368 3.807238 4.308883 18 H 3.038952 2.123696 3.301737 3.546263 3.879235 19 C 2.911642 2.865949 3.767005 3.393411 3.111492 20 C 3.421466 3.784222 2.808461 2.890248 3.945915 21 O 3.342961 3.748626 3.697710 3.306237 3.510425 22 O 3.491002 3.420497 4.842649 4.265228 3.346130 23 O 4.293344 4.853740 3.339556 3.463766 4.755409 6 7 8 9 10 6 H 0.000000 7 C 3.856877 0.000000 8 H 4.814356 1.092854 0.000000 9 C 3.380167 1.409790 2.237683 0.000000 10 H 4.069706 2.233802 2.698816 1.092364 0.000000 11 H 2.509100 3.670259 4.424050 2.553694 2.498952 12 H 4.310750 2.574691 2.484583 3.668538 4.384131 13 C 3.466044 3.137788 3.413448 2.740051 2.671170 14 H 4.311002 3.376210 3.490004 2.792813 2.290759 15 H 3.773126 4.217301 4.473423 3.810037 3.701512 16 C 4.001525 2.711292 2.655231 3.048442 3.275140 17 H 4.901620 2.640032 2.168610 3.129885 3.173672 18 H 4.588914 3.774362 3.622181 4.159762 4.349834 19 C 3.878993 1.489684 2.247216 2.332737 3.350450 20 C 3.079341 2.333345 3.351371 1.489644 2.250264 21 O 3.435352 2.358823 3.340167 2.358253 3.341756 22 O 4.677203 2.505237 2.927564 3.542911 4.538498 23 O 3.316356 3.542910 4.539651 2.505205 2.933723 11 12 13 14 15 11 H 0.000000 12 H 4.889462 0.000000 13 C 2.212163 3.511536 0.000000 14 H 2.479728 4.220483 1.120712 0.000000 15 H 2.623124 4.163656 1.126446 1.801773 0.000000 16 C 3.504741 2.207911 1.520896 2.174976 2.167372 17 H 4.111017 2.512789 2.175400 2.287482 2.939119 18 H 4.257431 2.569277 2.167751 2.852272 2.260079 19 C 4.445368 3.016214 4.350439 4.743854 5.350652 20 C 2.916641 4.493741 3.892643 4.083635 4.832567 21 O 4.074626 4.169500 4.686303 5.046427 5.635825 22 O 5.589960 3.191058 5.343690 5.807626 6.291745 23 O 3.051571 5.635328 4.602422 4.729565 5.410820 16 17 18 19 20 16 C 0.000000 17 H 1.122479 0.000000 18 H 1.124880 1.799200 0.000000 19 C 3.902767 3.994821 4.861415 0.000000 20 C 4.289444 4.533373 5.349651 2.286857 0.000000 21 O 4.670606 4.905594 5.674179 1.411442 1.410980 22 O 4.649945 4.711050 5.470556 1.222404 3.417227 23 O 5.269078 5.578815 6.292548 3.416194 1.221626 21 22 23 21 O 0.000000 22 O 2.242005 0.000000 23 O 2.240198 4.451787 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 -0.862298 0.725230 1.431185 2 6 0 -1.316102 1.373170 0.280461 3 6 0 -1.298631 -1.341324 0.312541 4 6 0 -0.844090 -0.672790 1.443399 5 1 0 -0.382249 1.290616 2.245165 6 1 0 -0.339226 -1.215066 2.256905 7 6 0 0.294681 0.720928 -1.018090 8 1 0 -0.106770 1.381887 -1.790295 9 6 0 0.264643 -0.688514 -1.026937 10 1 0 -0.170381 -1.316121 -1.808041 11 1 0 -1.138749 -2.426622 0.210328 12 1 0 -1.181907 2.462497 0.171724 13 6 0 -2.418951 -0.759045 -0.478099 14 1 0 -2.438468 -1.199558 -1.508421 15 1 0 -3.377409 -1.072188 0.024079 16 6 0 -2.378087 0.758859 -0.564241 17 1 0 -2.248006 1.076578 -1.632929 18 1 0 -3.368264 1.173726 -0.228398 19 6 0 1.492940 1.128574 -0.232494 20 6 0 1.446560 -1.157738 -0.251087 21 8 0 2.158372 -0.032559 0.215992 22 8 0 1.996781 2.199140 0.074592 23 8 0 1.903276 -2.251562 0.044423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543002 0.8568264 0.6495205 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 468.3664824419 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014677 0.000202 0.002744 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) = -0.511990023488E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001415215 0.002158690 -0.002793411 2 6 0.002619575 -0.001532057 0.004061546 3 6 -0.001023255 -0.002014421 -0.001956425 4 6 0.000986091 0.002973064 0.002128908 5 1 -0.000246550 0.000196593 -0.000711018 6 1 0.000203437 -0.000034817 0.000087161 7 6 0.000527656 -0.001486110 0.000577776 8 1 0.000058145 -0.000118567 -0.000178224 9 6 0.001149839 0.001393786 -0.000170980 10 1 -0.000579889 -0.000184668 -0.000151369 11 1 0.000030559 -0.000511482 -0.000064823 12 1 0.000356866 -0.000546784 0.000274824 13 6 -0.000595725 -0.000824797 -0.000377609 14 1 0.000281211 -0.000382312 -0.000799088 15 1 -0.000207762 -0.000278208 -0.000254952 16 6 -0.000304972 0.000464139 0.000317300 17 1 -0.000485037 0.000380448 -0.000375520 18 1 -0.000518034 0.000208138 0.000406550 19 6 0.001078271 -0.000261752 0.000874997 20 6 0.000365840 0.001694653 0.000699894 21 8 -0.000178816 0.000597974 -0.000026503 22 8 -0.001460911 -0.004998973 -0.000954812 23 8 -0.000641325 0.003107462 -0.000614222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004998973 RMS 0.001315604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005220919 RMS 0.000897450 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 5 11 13 14 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08551 -0.00099 0.00339 0.00845 0.00963 Eigenvalues --- 0.01650 0.01852 0.01999 0.02091 0.02224 Eigenvalues --- 0.02845 0.02934 0.03145 0.03697 0.03770 Eigenvalues --- 0.04175 0.04784 0.05052 0.05082 0.05395 Eigenvalues --- 0.06923 0.07105 0.07388 0.07519 0.08163 Eigenvalues --- 0.08546 0.08643 0.08651 0.09728 0.10814 Eigenvalues --- 0.11356 0.12937 0.13055 0.14926 0.15740 Eigenvalues --- 0.15780 0.20148 0.22160 0.24988 0.25081 Eigenvalues --- 0.27735 0.29424 0.31200 0.31260 0.31381 Eigenvalues --- 0.31395 0.31477 0.32171 0.32465 0.33197 Eigenvalues --- 0.33434 0.33504 0.33829 0.33886 0.33937 Eigenvalues --- 0.34994 0.36284 0.43567 0.47129 0.53961 Eigenvalues --- 0.58543 0.95028 1.00727 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D58 R1 1 0.53951 0.53119 -0.15926 0.15758 -0.14812 D60 R13 D6 D3 D64 1 -0.14098 -0.14054 -0.13748 -0.13483 -0.13392 RFO step: Lambda0=5.048847504D-06 Lambda=-1.74042663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09431765 RMS(Int)= 0.00524417 Iteration 2 RMS(Cart)= 0.00631850 RMS(Int)= 0.00116314 Iteration 3 RMS(Cart)= 0.00003191 RMS(Int)= 0.00116271 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63881 -0.00457 0.00000 -0.03494 -0.03460 2.60421 R2 2.64220 -0.00057 0.00000 -0.00180 -0.00114 2.64106 R3 2.08099 -0.00054 0.00000 -0.00417 -0.00417 2.07682 R4 4.09956 0.00024 0.00000 0.01194 0.01178 4.11134 R5 2.08424 -0.00052 0.00000 -0.00466 -0.00466 2.07959 R6 2.81481 0.00145 0.00000 0.00473 0.00484 2.81965 R7 2.62691 0.00308 0.00000 0.02376 0.02404 2.65096 R8 4.08119 0.00018 0.00000 -0.00801 -0.00832 4.07287 R9 2.08203 0.00051 0.00000 0.00497 0.00497 2.08700 R10 2.81517 0.00057 0.00000 0.00423 0.00421 2.81938 R11 2.07934 0.00017 0.00000 0.00253 0.00253 2.08186 R12 2.06520 0.00003 0.00000 0.00078 0.00078 2.06598 R13 2.66412 -0.00263 0.00000 -0.00328 -0.00474 2.65938 R14 2.81510 -0.00091 0.00000 -0.00274 -0.00295 2.81215 R15 2.06427 0.00043 0.00000 0.00478 0.00478 2.06905 R16 2.81502 -0.00071 0.00000 0.00642 0.00623 2.82125 R17 2.11784 0.00089 0.00000 0.00993 0.00993 2.12776 R18 2.12868 0.00016 0.00000 -0.00006 -0.00006 2.12861 R19 2.87408 0.00135 0.00000 0.01564 0.01575 2.88982 R20 2.12118 0.00040 0.00000 0.00218 0.00218 2.12335 R21 2.12572 0.00065 0.00000 0.00637 0.00637 2.13209 R22 2.66724 -0.00313 0.00000 -0.01062 -0.01007 2.65717 R23 2.31001 -0.00522 0.00000 -0.01033 -0.01033 2.29968 R24 2.66637 -0.00249 0.00000 -0.01069 -0.01013 2.65624 R25 2.30854 -0.00317 0.00000 -0.00580 -0.00580 2.30274 A1 2.06619 0.00066 0.00000 -0.00249 -0.00384 2.06236 A2 2.10896 -0.00089 0.00000 -0.00818 -0.00753 2.10143 A3 2.09581 0.00020 0.00000 0.00842 0.00903 2.10484 A4 1.68350 0.00009 0.00000 0.01367 0.01378 1.69728 A5 2.09438 -0.00072 0.00000 -0.00717 -0.00681 2.08757 A6 2.10326 0.00066 0.00000 -0.00985 -0.01156 2.09169 A7 1.71893 0.00019 0.00000 -0.01277 -0.01189 1.70704 A8 1.63678 -0.00015 0.00000 0.01577 0.01459 1.65137 A9 2.02436 0.00002 0.00000 0.01076 0.01205 2.03640 A10 1.69360 -0.00088 0.00000 -0.02288 -0.02264 1.67096 A11 2.09643 0.00045 0.00000 -0.00103 -0.00077 2.09566 A12 2.08252 -0.00031 0.00000 0.01715 0.01567 2.09818 A13 1.70639 0.00012 0.00000 0.00952 0.01055 1.71694 A14 1.66799 0.00058 0.00000 -0.00484 -0.00644 1.66155 A15 2.03188 -0.00006 0.00000 -0.00856 -0.00735 2.02453 A16 2.05952 -0.00018 0.00000 0.00851 0.00711 2.06663 A17 2.10041 0.00001 0.00000 -0.00383 -0.00312 2.09729 A18 2.11118 0.00012 0.00000 -0.00667 -0.00605 2.10513 A19 1.53915 -0.00001 0.00000 0.01060 0.01199 1.55114 A20 1.86348 0.00054 0.00000 0.02464 0.02091 1.88439 A21 1.77145 -0.00030 0.00000 -0.06472 -0.06277 1.70868 A22 2.20482 0.00003 0.00000 0.00052 0.00016 2.20498 A23 2.09741 0.00046 0.00000 0.01495 0.01484 2.11224 A24 1.86923 -0.00058 0.00000 -0.00305 -0.00271 1.86652 A25 1.88991 0.00007 0.00000 -0.01854 -0.02195 1.86796 A26 1.55236 -0.00037 0.00000 -0.02073 -0.01944 1.53291 A27 1.72751 0.00047 0.00000 0.04682 0.04869 1.77620 A28 2.19860 0.00045 0.00000 0.00920 0.00892 2.20752 A29 1.86998 -0.00099 0.00000 -0.01088 -0.01043 1.85955 A30 2.10299 0.00053 0.00000 0.00088 0.00091 2.10389 A31 1.92558 0.00020 0.00000 -0.00905 -0.00738 1.91820 A32 1.86985 0.00034 0.00000 0.00637 0.00812 1.87797 A33 1.98226 -0.00108 0.00000 -0.00017 -0.00578 1.97648 A34 1.86060 -0.00022 0.00000 -0.00574 -0.00658 1.85402 A35 1.91845 0.00055 0.00000 0.00209 0.00325 1.92169 A36 1.90240 0.00025 0.00000 0.00645 0.00856 1.91096 A37 1.98083 0.00017 0.00000 0.00599 0.00027 1.98111 A38 1.91831 0.00007 0.00000 0.00333 0.00526 1.92356 A39 1.88197 -0.00018 0.00000 -0.01372 -0.01217 1.86979 A40 1.91722 -0.00022 0.00000 0.00175 0.00298 1.92020 A41 1.90448 0.00022 0.00000 0.00322 0.00535 1.90983 A42 1.85654 -0.00008 0.00000 -0.00130 -0.00217 1.85437 A43 1.89830 0.00168 0.00000 0.01373 0.01295 1.91124 A44 2.35135 0.00017 0.00000 0.00245 0.00276 2.35411 A45 2.03345 -0.00185 0.00000 -0.01595 -0.01564 2.01781 A46 1.89810 0.00167 0.00000 0.01456 0.01387 1.91197 A47 2.35273 -0.00014 0.00000 -0.00324 -0.00291 2.34982 A48 2.03235 -0.00152 0.00000 -0.01134 -0.01100 2.02135 A49 1.88914 -0.00178 0.00000 -0.01442 -0.01433 1.87481 D1 -1.14822 0.00027 0.00000 0.00780 0.00866 -1.13956 D2 -2.95814 0.00018 0.00000 0.01624 0.01597 -2.94217 D3 0.56678 0.00028 0.00000 0.03277 0.03172 0.59851 D4 1.82613 0.00009 0.00000 -0.00658 -0.00551 1.82062 D5 0.01621 0.00000 0.00000 0.00187 0.00181 0.01801 D6 -2.74206 0.00011 0.00000 0.01840 0.01756 -2.72450 D7 -0.01605 0.00000 0.00000 0.02929 0.02947 0.01342 D8 2.96078 -0.00026 0.00000 0.01529 0.01550 2.97628 D9 -2.99170 0.00028 0.00000 0.04518 0.04530 -2.94640 D10 -0.01487 0.00003 0.00000 0.03118 0.03134 0.01647 D11 -3.02020 0.00050 0.00000 -0.09310 -0.09356 -3.11375 D12 1.03680 0.00038 0.00000 -0.10215 -0.10263 0.93417 D13 -0.91803 0.00095 0.00000 -0.08085 -0.08078 -0.99881 D14 -0.89593 -0.00018 0.00000 -0.10005 -0.10000 -0.99593 D15 -3.12213 -0.00031 0.00000 -0.10910 -0.10907 3.05199 D16 1.20623 0.00027 0.00000 -0.08781 -0.08722 1.11901 D17 1.14594 -0.00016 0.00000 -0.08780 -0.08664 1.05930 D18 -1.08025 -0.00029 0.00000 -0.09685 -0.09571 -1.17596 D19 -3.03508 0.00029 0.00000 -0.07555 -0.07386 -3.10894 D20 -0.47294 -0.00055 0.00000 -0.15388 -0.15419 -0.62713 D21 -2.62754 -0.00044 0.00000 -0.16302 -0.16233 -2.78987 D22 1.63880 -0.00029 0.00000 -0.15562 -0.15577 1.48304 D23 1.26844 -0.00043 0.00000 -0.12989 -0.13134 1.13710 D24 -0.88616 -0.00031 0.00000 -0.13904 -0.13947 -1.02564 D25 -2.90301 -0.00016 0.00000 -0.13163 -0.13291 -3.03592 D26 3.03729 -0.00029 0.00000 -0.13442 -0.13510 2.90218 D27 0.88269 -0.00017 0.00000 -0.14357 -0.14324 0.73945 D28 -1.13416 -0.00002 0.00000 -0.13616 -0.13667 -1.27084 D29 1.15276 -0.00013 0.00000 0.01155 0.01045 1.16322 D30 -1.82300 0.00013 0.00000 0.02535 0.02418 -1.79882 D31 2.95466 -0.00042 0.00000 0.00827 0.00867 2.96333 D32 -0.02110 -0.00016 0.00000 0.02207 0.02240 0.00130 D33 -0.60051 -0.00021 0.00000 0.02687 0.02825 -0.57226 D34 2.70692 0.00005 0.00000 0.04067 0.04197 2.74889 D35 -0.97181 0.00074 0.00000 -0.10262 -0.10207 -1.07388 D36 3.08122 0.00038 0.00000 -0.09986 -0.09960 2.98162 D37 0.97420 -0.00013 0.00000 -0.10056 -0.10041 0.87379 D38 -3.09778 0.00045 0.00000 -0.09832 -0.09825 3.08716 D39 0.95525 0.00009 0.00000 -0.09556 -0.09578 0.85947 D40 -1.15177 -0.00041 0.00000 -0.09626 -0.09659 -1.24836 D41 1.13158 0.00037 0.00000 -0.09028 -0.09126 1.04032 D42 -1.09858 0.00001 0.00000 -0.08751 -0.08879 -1.18737 D43 3.07759 -0.00049 0.00000 -0.08821 -0.08960 2.98798 D44 2.80795 -0.00052 0.00000 -0.15855 -0.15942 2.64853 D45 -1.45650 -0.00048 0.00000 -0.16651 -0.16656 -1.62306 D46 0.64511 -0.00060 0.00000 -0.15417 -0.15381 0.49130 D47 1.03995 0.00023 0.00000 -0.13263 -0.13224 0.90771 D48 3.05869 0.00027 0.00000 -0.14059 -0.13938 2.91931 D49 -1.12288 0.00015 0.00000 -0.12825 -0.12663 -1.24951 D50 -0.73229 -0.00020 0.00000 -0.13916 -0.13936 -0.87165 D51 1.28645 -0.00016 0.00000 -0.14712 -0.14650 1.13994 D52 -2.89513 -0.00028 0.00000 -0.13478 -0.13375 -3.02888 D53 -0.04163 0.00049 0.00000 0.12952 0.12959 0.08796 D54 1.74668 0.00029 0.00000 0.09135 0.09020 1.83688 D55 -1.88990 0.00036 0.00000 0.08891 0.08819 -1.80171 D56 -1.79397 0.00006 0.00000 0.09554 0.09662 -1.69736 D57 -0.00566 -0.00014 0.00000 0.05737 0.05723 0.05157 D58 2.64094 -0.00008 0.00000 0.05493 0.05522 2.69616 D59 1.84487 0.00015 0.00000 0.06574 0.06641 1.91129 D60 -2.65000 -0.00006 0.00000 0.02757 0.02702 -2.62298 D61 -0.00340 0.00001 0.00000 0.02513 0.02501 0.02162 D62 1.94955 0.00023 0.00000 -0.03468 -0.03687 1.91267 D63 -1.20678 0.00020 0.00000 -0.01421 -0.01588 -1.22266 D64 -2.68185 0.00015 0.00000 -0.05720 -0.05752 -2.73938 D65 0.44501 0.00012 0.00000 -0.03673 -0.03653 0.40848 D66 -0.00091 -0.00005 0.00000 -0.03407 -0.03389 -0.03481 D67 3.12595 -0.00008 0.00000 -0.01360 -0.01290 3.11305 D68 -1.95517 0.00007 0.00000 -0.00344 -0.00089 -1.95606 D69 1.19067 0.00010 0.00000 0.00349 0.00572 1.19639 D70 0.00663 0.00004 0.00000 -0.00818 -0.00868 -0.00205 D71 -3.13071 0.00006 0.00000 -0.00125 -0.00208 -3.13278 D72 2.68577 0.00011 0.00000 -0.00736 -0.00754 2.67823 D73 -0.45157 0.00014 0.00000 -0.00043 -0.00094 -0.45251 D74 -0.11107 0.00009 0.00000 0.19445 0.19411 0.08303 D75 2.04412 0.00013 0.00000 0.20445 0.20348 2.24760 D76 -2.21011 0.00004 0.00000 0.20571 0.20565 -2.00446 D77 -2.27778 0.00019 0.00000 0.20486 0.20550 -2.07228 D78 -0.12258 0.00024 0.00000 0.21486 0.21487 0.09229 D79 1.90637 0.00014 0.00000 0.21612 0.21704 2.12341 D80 1.97206 0.00000 0.00000 0.20688 0.20663 2.17869 D81 -2.15593 0.00005 0.00000 0.21688 0.21600 -1.93993 D82 -0.12697 -0.00005 0.00000 0.21814 0.21817 0.09119 D83 0.00510 0.00007 0.00000 0.02888 0.02816 0.03326 D84 -3.12480 0.00008 0.00000 0.01251 0.01154 -3.11325 D85 -0.00721 -0.00006 0.00000 -0.01327 -0.01242 -0.01963 D86 3.13101 -0.00008 0.00000 -0.01876 -0.01763 3.11338 Item Value Threshold Converged? Maximum Force 0.005221 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.415030 0.001800 NO RMS Displacement 0.094934 0.001200 NO Predicted change in Energy=-1.693866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902678 0.661596 1.429872 2 6 0 -1.318919 1.337434 0.303321 3 6 0 -1.344955 -1.377092 0.232008 4 6 0 -0.920668 -0.735659 1.405237 5 1 0 -0.410094 1.200313 2.251429 6 1 0 -0.452600 -1.309789 2.220695 7 6 0 0.275973 0.674281 -1.019520 8 1 0 -0.157521 1.287355 -1.814165 9 6 0 0.316765 -0.731838 -0.979409 10 1 0 -0.038362 -1.415848 -1.757102 11 1 0 -1.212669 -2.467665 0.118707 12 1 0 -1.140228 2.420234 0.221767 13 6 0 -2.390794 -0.752236 -0.629208 14 1 0 -2.248995 -1.073910 -1.698888 15 1 0 -3.388403 -1.163763 -0.306358 16 6 0 -2.414843 0.774085 -0.538073 17 1 0 -2.382442 1.221499 -1.568275 18 1 0 -3.390481 1.107287 -0.079748 19 6 0 1.427079 1.164708 -0.213942 20 6 0 1.480910 -1.099027 -0.119871 21 8 0 2.116024 0.069171 0.335879 22 8 0 1.876229 2.261311 0.062941 23 8 0 1.978400 -2.150082 0.244373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378089 0.000000 3 C 2.405563 2.715588 0.000000 4 C 1.397587 2.381289 1.402827 0.000000 5 H 1.099005 2.154040 3.405150 2.173641 0.000000 6 H 2.171251 3.381512 2.180757 1.101673 2.510650 7 C 2.718253 2.175629 2.898597 3.049480 3.383268 8 H 3.386828 2.415595 3.563159 3.878083 4.074361 9 C 3.038640 2.933044 2.155272 2.686595 3.834037 10 H 3.901233 3.669569 2.380178 3.352836 4.801125 11 H 3.406980 3.811056 1.104393 2.177216 4.318181 12 H 2.146801 1.100471 3.802855 3.377642 2.478070 13 C 2.907442 2.526905 1.491951 2.510082 4.004209 14 H 3.822785 3.269321 2.153501 3.393296 4.915145 15 H 3.539103 3.303098 2.123918 3.033570 4.582734 16 C 2.484371 1.492097 2.522944 2.878947 3.461503 17 H 3.389996 2.155781 3.327172 3.848249 4.298923 18 H 2.943936 2.119217 3.233189 3.420762 3.784937 19 C 2.895344 2.799626 3.787320 3.427106 3.074822 20 C 3.344098 3.735570 2.861233 2.868026 3.806038 21 O 3.265019 3.661747 3.752445 3.318550 3.366019 22 O 3.485673 3.334712 4.862365 4.313493 3.338034 23 O 4.196612 4.799850 3.412090 3.428235 4.578026 6 7 8 9 10 6 H 0.000000 7 C 3.868636 0.000000 8 H 4.807528 1.093269 0.000000 9 C 3.341648 1.407283 2.235823 0.000000 10 H 4.000713 2.238633 2.706430 1.094893 0.000000 11 H 2.517287 3.658338 4.353103 2.560883 2.450301 12 H 4.287379 2.568028 2.528665 3.674399 4.454835 13 C 3.491333 3.049417 3.248318 2.730189 2.691926 14 H 4.318078 3.145343 3.156442 2.686594 2.237680 15 H 3.876371 4.161089 4.326669 3.790491 3.659369 16 C 3.975390 2.735369 2.643361 3.150279 3.453911 17 H 4.948535 2.769070 2.239436 3.383490 3.533549 18 H 4.445834 3.809666 3.673236 4.235026 4.518455 19 C 3.947631 1.488126 2.255374 2.327150 3.344866 20 C 3.043211 2.325051 3.354088 1.492939 2.255900 21 O 3.471583 2.364118 3.357926 2.368318 3.350706 22 O 4.778295 2.500240 2.933983 3.532331 4.527661 23 O 3.243718 3.531673 4.540453 2.504015 2.934677 11 12 13 14 15 11 H 0.000000 12 H 4.889522 0.000000 13 C 2.211346 3.514632 0.000000 14 H 2.513996 4.138517 1.125964 0.000000 15 H 2.571898 4.263594 1.126414 1.801517 0.000000 16 C 3.519307 2.216259 1.529229 2.188626 2.181001 17 H 4.221872 2.486828 2.185760 2.302991 2.879907 18 H 4.190768 2.622667 2.181538 2.946561 2.282328 19 C 4.502561 2.890891 4.292235 4.553021 5.349690 20 C 3.030752 4.401395 3.920431 4.050447 4.873313 21 O 4.190811 4.017922 4.681614 4.949778 5.677263 22 O 5.648682 3.024813 5.269537 5.589742 6.291571 23 O 3.209295 5.533005 4.669794 4.775488 5.484406 16 17 18 19 20 16 C 0.000000 17 H 1.123630 0.000000 18 H 1.128253 1.801360 0.000000 19 C 3.875308 4.043500 4.819772 0.000000 20 C 4.342848 4.733730 5.347886 2.266329 0.000000 21 O 4.667917 5.018950 5.618900 1.406112 1.405619 22 O 4.581087 4.677430 5.393549 1.216938 3.388447 23 O 5.335125 5.802602 6.288116 3.391437 1.218559 21 22 23 21 O 0.000000 22 O 2.222043 0.000000 23 O 2.225398 4.416304 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 -0.815953 0.621750 1.463153 2 6 0 -1.268752 1.336383 0.375310 3 6 0 -1.334702 -1.374224 0.224719 4 6 0 -0.853988 -0.773794 1.397886 5 1 0 -0.282816 1.129283 2.279235 6 1 0 -0.360771 -1.378029 2.175909 7 6 0 0.261403 0.693713 -1.031446 8 1 0 -0.195889 1.335814 -1.788960 9 6 0 0.284625 -0.713374 -1.034747 10 1 0 -0.111365 -1.369150 -1.817013 11 1 0 -1.222054 -2.462438 0.073772 12 1 0 -1.078804 2.418851 0.318559 13 6 0 -2.406335 -0.710742 -0.573600 14 1 0 -2.312888 -1.001729 -1.657293 15 1 0 -3.395395 -1.119416 -0.222096 16 6 0 -2.405813 0.812315 -0.436354 17 1 0 -2.409557 1.290172 -1.453302 18 1 0 -3.357217 1.143613 0.071611 19 6 0 1.451133 1.145294 -0.259996 20 6 0 1.477899 -1.120743 -0.235362 21 8 0 2.147026 0.025205 0.228146 22 8 0 1.926163 2.227388 0.030447 23 8 0 1.975518 -2.188399 0.076682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2637623 0.8588890 0.6529831 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 468.9724371284 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.013496 -0.002388 -0.005802 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) = -0.506339339888E-01 A.U. after 15 cycles NFock= 14 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 0.004600669 -0.007783309 0.009404038 2 6 -0.007908979 0.006876635 -0.012035865 3 6 0.002037844 0.005009421 0.010059274 4 6 -0.002948775 -0.008556312 -0.007702017 5 1 0.000691550 -0.000293634 0.002160370 6 1 -0.000782605 -0.000001921 -0.000839509 7 6 0.002055482 -0.001065640 -0.001725427 8 1 0.000473885 -0.000254181 0.000651314 9 6 0.001245080 0.001072064 -0.000453927 10 1 0.000633650 0.000831856 0.000922510 11 1 0.000188541 0.001788593 0.000758243 12 1 -0.000424558 0.001866755 -0.001448439 13 6 0.001397013 0.003177768 0.000406911 14 1 -0.000213477 0.001203835 0.002053864 15 1 0.000485724 0.001213487 0.000086163 16 6 -0.000502245 -0.002441928 -0.001318123 17 1 0.000245646 -0.001000955 0.000875194 18 1 0.001072109 -0.001295459 -0.000558040 19 6 -0.003919152 -0.001183771 -0.000331645 20 6 -0.002022761 -0.001825141 -0.001417387 21 8 -0.000500039 -0.001537850 -0.001590788 22 8 0.002717363 0.009756963 0.001004705 23 8 0.001378035 -0.005557277 0.001038581 ------------------------------------------------------------------- Cartesian Forces: Max 0.012035865 RMS 0.003667395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014626834 RMS 0.002139192 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 5 6 8 11 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 --- -0.08525 0.00024 0.00369 0.00851 0.00987 Eigenvalues --- 0.01650 0.01865 0.02003 0.02088 0.02232 Eigenvalues --- 0.02797 0.02873 0.03167 0.03709 0.03753 Eigenvalues --- 0.04176 0.04756 0.05069 0.05078 0.05384 Eigenvalues --- 0.06973 0.07081 0.07400 0.07507 0.08136 Eigenvalues --- 0.08550 0.08655 0.08676 0.09802 0.10798 Eigenvalues --- 0.11362 0.12928 0.13006 0.14873 0.15694 Eigenvalues --- 0.15732 0.20170 0.22196 0.24989 0.25091 Eigenvalues --- 0.27798 0.29484 0.31200 0.31261 0.31371 Eigenvalues --- 0.31382 0.31477 0.32195 0.32470 0.33198 Eigenvalues --- 0.33436 0.33506 0.33831 0.33887 0.33938 Eigenvalues --- 0.35233 0.36704 0.43536 0.47129 0.54044 Eigenvalues --- 0.58518 0.95037 1.00848 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D58 R1 1 0.54082 0.53017 -0.16095 0.15548 -0.14610 D60 R13 D6 D64 D3 1 -0.14333 -0.13976 -0.13563 -0.13455 -0.13247 RFO step: Lambda0=1.282078505D-05 Lambda=-2.07457427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01367835 RMS(Int)= 0.00010784 Iteration 2 RMS(Cart)= 0.00012353 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60421 0.01463 0.00000 0.04600 0.04598 2.65019 R2 2.64106 0.00100 0.00000 0.00157 0.00154 2.64260 R3 2.07682 0.00178 0.00000 0.00532 0.00532 2.08214 R4 4.11134 0.00092 0.00000 -0.00377 -0.00382 4.10753 R5 2.07959 0.00188 0.00000 0.00562 0.00562 2.08521 R6 2.81965 -0.00235 0.00000 -0.00387 -0.00386 2.81579 R7 2.65096 -0.01085 0.00000 -0.02949 -0.02950 2.62146 R8 4.07287 0.00172 0.00000 0.01427 0.01431 4.08718 R9 2.08700 -0.00182 0.00000 -0.00509 -0.00509 2.08191 R10 2.81938 -0.00023 0.00000 -0.00144 -0.00140 2.81798 R11 2.08186 -0.00095 0.00000 -0.00245 -0.00245 2.07941 R12 2.06598 -0.00080 0.00000 -0.00251 -0.00251 2.06346 R13 2.65938 0.00136 0.00000 0.00029 0.00023 2.65961 R14 2.81215 0.00019 0.00000 -0.00071 -0.00073 2.81142 R15 2.06905 -0.00138 0.00000 -0.00448 -0.00448 2.06457 R16 2.82125 -0.00120 0.00000 -0.00665 -0.00665 2.81460 R17 2.12776 -0.00232 0.00000 -0.00615 -0.00615 2.12161 R18 2.12861 -0.00085 0.00000 -0.00261 -0.00261 2.12601 R19 2.88982 -0.00526 0.00000 -0.01739 -0.01733 2.87249 R20 2.12335 -0.00119 0.00000 -0.00347 -0.00347 2.11988 R21 2.13209 -0.00154 0.00000 -0.00417 -0.00417 2.12792 R22 2.65717 0.00459 0.00000 0.00904 0.00906 2.66623 R23 2.29968 0.01002 0.00000 0.00970 0.00970 2.30938 R24 2.65624 0.00302 0.00000 0.00656 0.00659 2.66283 R25 2.30274 0.00567 0.00000 0.00538 0.00538 2.30812 A1 2.06236 -0.00227 0.00000 -0.00199 -0.00206 2.06030 A2 2.10143 0.00255 0.00000 0.00979 0.00980 2.11123 A3 2.10484 -0.00022 0.00000 -0.00557 -0.00559 2.09924 A4 1.69728 -0.00112 0.00000 -0.00597 -0.00590 1.69137 A5 2.08757 0.00209 0.00000 0.01305 0.01303 2.10060 A6 2.09169 -0.00189 0.00000 -0.01103 -0.01105 2.08064 A7 1.70704 -0.00033 0.00000 0.00022 0.00026 1.70730 A8 1.65137 0.00096 0.00000 0.00997 0.00992 1.66129 A9 2.03640 -0.00003 0.00000 -0.00374 -0.00370 2.03270 A10 1.67096 0.00208 0.00000 0.00946 0.00952 1.68048 A11 2.09566 -0.00174 0.00000 -0.00962 -0.00967 2.08599 A12 2.09818 0.00144 0.00000 0.00863 0.00863 2.10681 A13 1.71694 -0.00012 0.00000 0.00743 0.00742 1.72436 A14 1.66155 -0.00161 0.00000 -0.01106 -0.01107 1.65048 A15 2.02453 0.00016 0.00000 -0.00125 -0.00120 2.02333 A16 2.06663 0.00081 0.00000 -0.00317 -0.00321 2.06343 A17 2.09729 0.00022 0.00000 0.00626 0.00626 2.10355 A18 2.10513 -0.00094 0.00000 -0.00170 -0.00170 2.10342 A19 1.55114 -0.00032 0.00000 0.00026 0.00026 1.55140 A20 1.88439 -0.00083 0.00000 0.00124 0.00126 1.88564 A21 1.70868 0.00056 0.00000 -0.00045 -0.00046 1.70822 A22 2.20498 -0.00018 0.00000 -0.00225 -0.00229 2.20269 A23 2.11224 -0.00074 0.00000 -0.00289 -0.00284 2.10940 A24 1.86652 0.00118 0.00000 0.00441 0.00439 1.87092 A25 1.86796 0.00021 0.00000 -0.00222 -0.00221 1.86575 A26 1.53291 0.00094 0.00000 0.00216 0.00215 1.53506 A27 1.77620 -0.00164 0.00000 0.00142 0.00149 1.77769 A28 2.20752 -0.00136 0.00000 -0.00314 -0.00315 2.20437 A29 1.85955 0.00246 0.00000 0.00814 0.00811 1.86766 A30 2.10389 -0.00109 0.00000 -0.00624 -0.00622 2.09767 A31 1.91820 -0.00038 0.00000 -0.00070 -0.00068 1.91752 A32 1.87797 -0.00096 0.00000 0.00350 0.00354 1.88151 A33 1.97648 0.00325 0.00000 0.00922 0.00919 1.98567 A34 1.85402 0.00077 0.00000 0.00218 0.00214 1.85616 A35 1.92169 -0.00172 0.00000 -0.00685 -0.00681 1.91488 A36 1.91096 -0.00109 0.00000 -0.00759 -0.00765 1.90330 A37 1.98111 -0.00114 0.00000 -0.00390 -0.00397 1.97713 A38 1.92356 0.00009 0.00000 0.00565 0.00567 1.92924 A39 1.86979 0.00122 0.00000 0.00147 0.00144 1.87123 A40 1.92020 0.00063 0.00000 0.00081 0.00087 1.92107 A41 1.90983 -0.00081 0.00000 -0.00878 -0.00880 1.90103 A42 1.85437 0.00008 0.00000 0.00518 0.00516 1.85953 A43 1.91124 -0.00345 0.00000 -0.01220 -0.01235 1.89889 A44 2.35411 -0.00024 0.00000 -0.00056 -0.00056 2.35355 A45 2.01781 0.00369 0.00000 0.01285 0.01285 2.03066 A46 1.91197 -0.00319 0.00000 -0.01146 -0.01154 1.90043 A47 2.34982 0.00007 0.00000 0.00086 0.00089 2.35071 A48 2.02135 0.00312 0.00000 0.01056 0.01059 2.03194 A49 1.87481 0.00302 0.00000 0.01208 0.01199 1.88681 D1 -1.13956 -0.00056 0.00000 -0.00782 -0.00779 -1.14735 D2 -2.94217 -0.00004 0.00000 -0.00787 -0.00786 -2.95003 D3 0.59851 -0.00053 0.00000 -0.00219 -0.00216 0.59635 D4 1.82062 -0.00027 0.00000 0.00532 0.00537 1.82599 D5 0.01801 0.00025 0.00000 0.00527 0.00530 0.02331 D6 -2.72450 -0.00024 0.00000 0.01095 0.01100 -2.71350 D7 0.01342 -0.00003 0.00000 0.00792 0.00788 0.02130 D8 2.97628 0.00043 0.00000 0.01642 0.01637 2.99265 D9 -2.94640 -0.00062 0.00000 -0.00691 -0.00684 -2.95324 D10 0.01647 -0.00016 0.00000 0.00158 0.00164 0.01811 D11 -3.11375 -0.00136 0.00000 -0.00232 -0.00233 -3.11608 D12 0.93417 -0.00085 0.00000 -0.00029 -0.00026 0.93391 D13 -0.99881 -0.00213 0.00000 -0.00523 -0.00519 -1.00400 D14 -0.99593 0.00046 0.00000 0.00983 0.00982 -0.98611 D15 3.05199 0.00097 0.00000 0.01186 0.01189 3.06388 D16 1.11901 -0.00031 0.00000 0.00692 0.00696 1.12597 D17 1.05930 0.00057 0.00000 0.00802 0.00806 1.06736 D18 -1.17596 0.00108 0.00000 0.01005 0.01013 -1.16583 D19 -3.10894 -0.00020 0.00000 0.00511 0.00520 -3.10374 D20 -0.62713 0.00143 0.00000 -0.01112 -0.01104 -0.63817 D21 -2.78987 0.00137 0.00000 -0.01369 -0.01364 -2.80350 D22 1.48304 0.00055 0.00000 -0.02353 -0.02350 1.45953 D23 1.13710 0.00033 0.00000 -0.01426 -0.01422 1.12288 D24 -1.02564 0.00027 0.00000 -0.01682 -0.01681 -1.04245 D25 -3.03592 -0.00055 0.00000 -0.02667 -0.02668 -3.06260 D26 2.90218 0.00046 0.00000 -0.00942 -0.00939 2.89280 D27 0.73945 0.00040 0.00000 -0.01198 -0.01198 0.72747 D28 -1.27084 -0.00042 0.00000 -0.02183 -0.02185 -1.29268 D29 1.16322 0.00012 0.00000 -0.00652 -0.00650 1.15672 D30 -1.79882 -0.00047 0.00000 -0.01589 -0.01583 -1.81465 D31 2.96333 0.00084 0.00000 0.00581 0.00572 2.96905 D32 0.00130 0.00025 0.00000 -0.00357 -0.00361 -0.00231 D33 -0.57226 0.00046 0.00000 -0.00099 -0.00105 -0.57331 D34 2.74889 -0.00013 0.00000 -0.01036 -0.01038 2.73851 D35 -1.07388 -0.00235 0.00000 -0.00492 -0.00493 -1.07881 D36 2.98162 -0.00128 0.00000 -0.00195 -0.00193 2.97969 D37 0.87379 -0.00024 0.00000 0.00386 0.00385 0.87764 D38 3.08716 -0.00102 0.00000 0.00123 0.00117 3.08834 D39 0.85947 0.00005 0.00000 0.00421 0.00417 0.86365 D40 -1.24836 0.00109 0.00000 0.01001 0.00995 -1.23840 D41 1.04032 -0.00082 0.00000 0.00354 0.00348 1.04380 D42 -1.18737 0.00025 0.00000 0.00652 0.00648 -1.18089 D43 2.98798 0.00129 0.00000 0.01232 0.01226 3.00024 D44 2.64853 0.00110 0.00000 -0.01224 -0.01225 2.63627 D45 -1.62306 0.00128 0.00000 -0.00810 -0.00812 -1.63118 D46 0.49130 0.00129 0.00000 -0.00941 -0.00946 0.48183 D47 0.90771 -0.00064 0.00000 -0.01830 -0.01831 0.88941 D48 2.91931 -0.00045 0.00000 -0.01416 -0.01417 2.90514 D49 -1.24951 -0.00045 0.00000 -0.01547 -0.01552 -1.26503 D50 -0.87165 0.00030 0.00000 -0.02072 -0.02074 -0.89240 D51 1.13994 0.00049 0.00000 -0.01658 -0.01661 1.12333 D52 -3.02888 0.00050 0.00000 -0.01789 -0.01795 -3.04684 D53 0.08796 -0.00189 0.00000 -0.00980 -0.00982 0.07814 D54 1.83688 -0.00108 0.00000 -0.01013 -0.01016 1.82673 D55 -1.80171 -0.00117 0.00000 -0.01390 -0.01398 -1.81569 D56 -1.69736 -0.00068 0.00000 -0.01007 -0.01007 -1.70743 D57 0.05157 0.00013 0.00000 -0.01040 -0.01041 0.04115 D58 2.69616 0.00004 0.00000 -0.01417 -0.01424 2.68192 D59 1.91129 -0.00111 0.00000 -0.00799 -0.00801 1.90328 D60 -2.62298 -0.00030 0.00000 -0.00832 -0.00835 -2.63132 D61 0.02162 -0.00039 0.00000 -0.01209 -0.01218 0.00944 D62 1.91267 0.00030 0.00000 0.02625 0.02615 1.93883 D63 -1.22266 -0.00031 0.00000 0.00520 0.00520 -1.21746 D64 -2.73938 0.00013 0.00000 0.02578 0.02569 -2.71369 D65 0.40848 -0.00049 0.00000 0.00472 0.00473 0.41321 D66 -0.03481 0.00067 0.00000 0.02389 0.02378 -0.01103 D67 3.11305 0.00005 0.00000 0.00284 0.00283 3.11587 D68 -1.95606 -0.00030 0.00000 -0.00380 -0.00384 -1.95989 D69 1.19639 -0.00017 0.00000 0.00197 0.00196 1.19836 D70 -0.00205 0.00012 0.00000 -0.00286 -0.00285 -0.00489 D71 -3.13278 0.00025 0.00000 0.00291 0.00295 -3.12983 D72 2.67823 -0.00014 0.00000 -0.00564 -0.00569 2.67254 D73 -0.45251 -0.00001 0.00000 0.00013 0.00011 -0.45240 D74 0.08303 0.00059 0.00000 0.02449 0.02450 0.10753 D75 2.24760 0.00036 0.00000 0.02969 0.02971 2.27731 D76 -2.00446 0.00035 0.00000 0.03131 0.03133 -1.97314 D77 -2.07228 0.00004 0.00000 0.02392 0.02393 -2.04835 D78 0.09229 -0.00019 0.00000 0.02912 0.02914 0.12143 D79 2.12341 -0.00020 0.00000 0.03075 0.03076 2.15417 D80 2.17869 0.00074 0.00000 0.02968 0.02964 2.20833 D81 -1.93993 0.00051 0.00000 0.03488 0.03485 -1.90508 D82 0.09119 0.00050 0.00000 0.03650 0.03647 0.12766 D83 0.03326 -0.00054 0.00000 -0.02531 -0.02534 0.00792 D84 -3.11325 -0.00006 0.00000 -0.00880 -0.00879 -3.12205 D85 -0.01963 0.00024 0.00000 0.01750 0.01758 -0.00205 D86 3.11338 0.00013 0.00000 0.01291 0.01294 3.12632 Item Value Threshold Converged? Maximum Force 0.014627 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.053412 0.001800 NO RMS Displacement 0.013676 0.001200 NO Predicted change in Energy=-1.057323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899103 0.656072 1.435672 2 6 0 -1.320029 1.344471 0.288628 3 6 0 -1.345218 -1.369130 0.246401 4 6 0 -0.927487 -0.741825 1.411032 5 1 0 -0.410475 1.187206 2.268226 6 1 0 -0.478226 -1.324463 2.229281 7 6 0 0.281060 0.675187 -1.020247 8 1 0 -0.146548 1.284034 -1.819487 9 6 0 0.320472 -0.730995 -0.976773 10 1 0 -0.038275 -1.412377 -1.751773 11 1 0 -1.222479 -2.459066 0.142899 12 1 0 -1.146721 2.430176 0.194818 13 6 0 -2.379931 -0.743701 -0.626477 14 1 0 -2.220731 -1.058294 -1.692386 15 1 0 -3.381680 -1.154798 -0.321186 16 6 0 -2.418917 0.773391 -0.539964 17 1 0 -2.407164 1.218118 -1.569770 18 1 0 -3.391070 1.087242 -0.066253 19 6 0 1.426614 1.172505 -0.211699 20 6 0 1.485173 -1.108199 -0.128501 21 8 0 2.125568 0.065939 0.315209 22 8 0 1.871359 2.276668 0.064850 23 8 0 1.980535 -2.165797 0.229171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402420 0.000000 3 C 2.390571 2.714047 0.000000 4 C 1.398403 2.401357 1.387219 0.000000 5 H 1.101820 2.184223 3.390631 2.173303 0.000000 6 H 2.174735 3.405580 2.164598 1.100379 2.512884 7 C 2.724828 2.173610 2.903172 3.062617 3.399182 8 H 3.399520 2.413474 3.569871 3.892329 4.097369 9 C 3.038290 2.932582 2.162843 2.694277 3.839765 10 H 3.896063 3.661467 2.388026 3.353158 4.801745 11 H 3.388203 3.807577 1.101698 2.155016 4.297867 12 H 2.179101 1.103445 3.804838 3.404238 2.527065 13 C 2.899082 2.514215 1.491210 2.502207 3.998309 14 H 3.804011 3.241753 2.149892 3.376956 4.899566 15 H 3.539632 3.296760 2.124916 3.032192 4.584550 16 C 2.495344 1.490052 2.522220 2.885590 3.477214 17 H 3.409226 2.156726 3.334674 3.862124 4.326423 18 H 2.941358 2.116913 3.212013 3.405451 3.787312 19 C 2.896463 2.797132 3.788511 3.440888 3.086283 20 C 3.353217 3.749500 2.867011 2.885363 3.821867 21 O 3.279074 3.675253 3.756397 3.342822 3.391612 22 O 3.490120 3.332270 4.865303 4.330940 3.353887 23 O 4.208433 4.818635 3.419885 3.446895 4.595357 6 7 8 9 10 6 H 0.000000 7 C 3.890314 0.000000 8 H 4.827711 1.091939 0.000000 9 C 3.356919 1.407405 2.233521 0.000000 10 H 4.006255 2.234956 2.699433 1.092523 0.000000 11 H 2.488820 3.665661 4.361122 2.573051 2.467322 12 H 4.322412 2.568059 2.524165 3.676721 4.447817 13 C 3.479816 3.041245 3.243915 2.723057 2.682679 14 H 4.299610 3.116999 3.131276 2.660251 2.211790 15 H 3.868296 4.153697 4.319593 3.783560 3.645721 16 C 3.979446 2.744120 2.657366 3.155666 3.451596 17 H 4.961684 2.797016 2.275321 3.404509 3.544610 18 H 4.423851 3.816338 3.693167 4.232089 4.508914 19 C 3.977644 1.487739 2.252168 2.330708 3.346542 20 C 3.075849 2.329284 3.353316 1.489422 2.246871 21 O 3.518045 2.357294 3.347118 2.358536 3.337671 22 O 4.813882 2.504242 2.933939 3.540659 4.533859 23 O 3.279297 3.538425 4.541236 2.503751 2.927008 11 12 13 14 15 11 H 0.000000 12 H 4.890104 0.000000 13 C 2.207739 3.502689 0.000000 14 H 2.515341 4.109070 1.122709 0.000000 15 H 2.564885 4.255978 1.125035 1.799252 0.000000 16 C 3.513765 2.214346 1.520057 2.173114 2.166262 17 H 4.225919 2.484265 2.176988 2.287322 2.852959 18 H 4.162071 2.628447 2.165320 2.935529 2.256507 19 C 4.509073 2.892930 4.281784 4.524602 5.343035 20 C 3.038071 4.421708 3.914060 4.022680 4.870889 21 O 4.196994 4.038810 4.673522 4.917789 5.676705 22 O 5.657305 3.024774 5.260611 5.563726 6.286366 23 O 3.217569 5.559126 4.665636 4.750745 5.484375 16 17 18 19 20 16 C 0.000000 17 H 1.121793 0.000000 18 H 1.126049 1.801600 0.000000 19 C 3.880098 4.067467 4.820633 0.000000 20 C 4.353344 4.758077 5.348045 2.282973 0.000000 21 O 4.678051 5.042451 5.623333 1.410906 1.409108 22 O 4.586078 4.700879 5.396766 1.222069 3.412309 23 O 5.346548 5.825716 6.286786 3.412544 1.221403 21 22 23 21 O 0.000000 22 O 2.239336 0.000000 23 O 2.238098 4.446844 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 -0.822779 0.609208 1.468261 2 6 0 -1.278756 1.337500 0.359903 3 6 0 -1.330960 -1.373050 0.232447 4 6 0 -0.865174 -0.786899 1.400286 5 1 0 -0.299156 1.109314 2.298755 6 1 0 -0.391876 -1.399169 2.182556 7 6 0 0.267195 0.697414 -1.027508 8 1 0 -0.183528 1.335092 -1.790755 9 6 0 0.294952 -0.709715 -1.030203 10 1 0 -0.098195 -1.362902 -1.812755 11 1 0 -1.222321 -2.460076 0.089935 12 1 0 -1.098790 2.424194 0.294326 13 6 0 -2.390885 -0.711443 -0.581520 14 1 0 -2.273612 -0.992968 -1.662013 15 1 0 -3.384657 -1.123871 -0.252847 16 6 0 -2.412437 0.802361 -0.445483 17 1 0 -2.434056 1.279793 -1.460377 18 1 0 -3.363683 1.108835 0.073354 19 6 0 1.446085 1.159090 -0.246201 20 6 0 1.486209 -1.123514 -0.237703 21 8 0 2.153356 0.030474 0.219256 22 8 0 1.910969 2.250115 0.048760 23 8 0 1.984323 -2.196083 0.067752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556550 0.8581747 0.6507089 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 468.5246677704 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001517 0.001510 -0.001989 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) = -0.510867861193E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002534512 0.006066393 -0.007743045 2 6 0.002815289 -0.004594220 0.009064543 3 6 -0.003271006 -0.003238372 -0.003156210 4 6 0.001105725 0.004161730 0.003168653 5 1 -0.000662518 -0.000136842 -0.001307583 6 1 0.000320241 0.000354382 0.000569901 7 6 -0.000003647 -0.000103582 0.000664577 8 1 -0.000291326 0.000255997 -0.000151246 9 6 0.000174122 0.000756274 -0.001234792 10 1 -0.000332126 -0.000215909 -0.000386500 11 1 0.000450587 -0.000805520 -0.000972056 12 1 0.000146135 -0.001375652 0.000710723 13 6 0.000331228 -0.001648994 -0.000878838 14 1 -0.000139383 -0.000507825 -0.000221798 15 1 -0.000296822 -0.000361221 0.000488306 16 6 0.000884162 0.001065516 0.000993266 17 1 0.000505386 0.000106283 -0.000010634 18 1 -0.000378816 0.000590500 -0.000096589 19 6 0.001843975 0.000700494 0.000400039 20 6 0.000958125 -0.000488258 0.000333711 21 8 0.000190333 0.000622179 0.000533305 22 8 -0.001166348 -0.003528592 -0.000424848 23 8 -0.000648802 0.002325239 -0.000342884 ------------------------------------------------------------------- Cartesian Forces: Max 0.009064543 RMS 0.002147208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010664408 RMS 0.001162773 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 8 11 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 --- -0.08446 -0.02536 0.00279 0.00857 0.00967 Eigenvalues --- 0.01613 0.01845 0.01998 0.02077 0.02220 Eigenvalues --- 0.02821 0.02874 0.03136 0.03706 0.03768 Eigenvalues --- 0.04175 0.04744 0.05079 0.05089 0.05385 Eigenvalues --- 0.06972 0.07065 0.07395 0.07480 0.08124 Eigenvalues --- 0.08549 0.08646 0.08700 0.09854 0.10798 Eigenvalues --- 0.11387 0.12920 0.13024 0.15044 0.15701 Eigenvalues --- 0.15771 0.20286 0.22243 0.24985 0.25096 Eigenvalues --- 0.27941 0.29569 0.31200 0.31267 0.31381 Eigenvalues --- 0.31397 0.31476 0.32208 0.32475 0.33198 Eigenvalues --- 0.33442 0.33505 0.33831 0.33889 0.33940 Eigenvalues --- 0.35605 0.42764 0.43750 0.47502 0.54250 Eigenvalues --- 0.58552 0.95074 1.01543 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D60 D58 1 0.54062 0.53708 -0.15706 -0.14982 0.14832 R13 R1 R7 D3 D6 1 -0.13945 -0.13730 -0.13474 -0.13336 -0.12890 RFO step: Lambda0=2.944799339D-05 Lambda=-2.53924281D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05758548 RMS(Int)= 0.00224055 Iteration 2 RMS(Cart)= 0.00256991 RMS(Int)= 0.00061771 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00061770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 -0.01066 0.00000 -0.06523 -0.06558 2.58461 R2 2.64260 -0.00008 0.00000 -0.00508 -0.00574 2.63686 R3 2.08214 -0.00135 0.00000 -0.01050 -0.01050 2.07164 R4 4.10753 0.00037 0.00000 -0.05991 -0.05972 4.04780 R5 2.08521 -0.00139 0.00000 -0.01018 -0.01018 2.07503 R6 2.81579 0.00000 0.00000 0.00272 0.00296 2.81875 R7 2.62146 0.00492 0.00000 0.05132 0.05105 2.67251 R8 4.08718 0.00064 0.00000 0.03651 0.03649 4.12367 R9 2.08191 0.00094 0.00000 0.00827 0.00827 2.09017 R10 2.81798 -0.00108 0.00000 -0.00413 -0.00405 2.81393 R11 2.07941 0.00037 0.00000 0.00346 0.00346 2.08287 R12 2.06346 0.00037 0.00000 0.00392 0.00392 2.06738 R13 2.65961 -0.00078 0.00000 0.00680 0.00663 2.66624 R14 2.81142 0.00017 0.00000 0.00676 0.00657 2.81799 R15 2.06457 0.00052 0.00000 0.00213 0.00213 2.06670 R16 2.81460 0.00063 0.00000 0.00097 0.00089 2.81549 R17 2.12161 0.00033 0.00000 0.00265 0.00265 2.12426 R18 2.12601 0.00053 0.00000 0.00400 0.00400 2.13001 R19 2.87249 0.00190 0.00000 0.01851 0.01887 2.89136 R20 2.11988 0.00006 0.00000 -0.00166 -0.00166 2.11822 R21 2.12792 0.00045 0.00000 0.00382 0.00382 2.13175 R22 2.66623 -0.00161 0.00000 -0.00812 -0.00778 2.65845 R23 2.30938 -0.00371 0.00000 -0.01007 -0.01007 2.29931 R24 2.66283 -0.00086 0.00000 -0.00055 -0.00015 2.66268 R25 2.30812 -0.00238 0.00000 -0.00643 -0.00643 2.30169 A1 2.06030 0.00160 0.00000 0.00353 0.00266 2.06296 A2 2.11123 -0.00140 0.00000 -0.00455 -0.00451 2.10672 A3 2.09924 -0.00019 0.00000 0.00705 0.00719 2.10644 A4 1.69137 0.00081 0.00000 0.00558 0.00641 1.69778 A5 2.10060 -0.00109 0.00000 -0.00287 -0.00328 2.09732 A6 2.08064 0.00094 0.00000 -0.01294 -0.01401 2.06663 A7 1.70730 -0.00005 0.00000 0.00107 0.00126 1.70856 A8 1.66129 -0.00064 0.00000 0.03501 0.03407 1.69536 A9 2.03270 0.00010 0.00000 -0.00039 0.00014 2.03284 A10 1.68048 -0.00104 0.00000 0.00124 0.00183 1.68231 A11 2.08599 0.00145 0.00000 0.01104 0.01061 2.09660 A12 2.10681 -0.00117 0.00000 -0.00100 -0.00178 2.10503 A13 1.72436 -0.00014 0.00000 0.02294 0.02322 1.74759 A14 1.65048 0.00068 0.00000 -0.03599 -0.03740 1.61307 A15 2.02333 -0.00009 0.00000 -0.00560 -0.00443 2.01890 A16 2.06343 -0.00057 0.00000 0.00392 0.00342 2.06685 A17 2.10355 -0.00040 0.00000 -0.00813 -0.00793 2.09562 A18 2.10342 0.00094 0.00000 0.00740 0.00755 2.11097 A19 1.55140 0.00007 0.00000 0.01207 0.01207 1.56348 A20 1.88564 0.00037 0.00000 0.02465 0.02446 1.91011 A21 1.70822 -0.00027 0.00000 -0.00823 -0.00765 1.70057 A22 2.20269 -0.00001 0.00000 -0.00835 -0.00889 2.19380 A23 2.10940 0.00023 0.00000 -0.00014 0.00007 2.10947 A24 1.87092 -0.00029 0.00000 -0.00559 -0.00585 1.86507 A25 1.86575 -0.00041 0.00000 -0.02240 -0.02265 1.84309 A26 1.53506 -0.00028 0.00000 -0.00374 -0.00364 1.53143 A27 1.77769 0.00073 0.00000 0.02438 0.02469 1.80238 A28 2.20437 0.00072 0.00000 0.00850 0.00808 2.21244 A29 1.86766 -0.00085 0.00000 -0.00220 -0.00206 1.86560 A30 2.09767 0.00019 0.00000 -0.00436 -0.00407 2.09360 A31 1.91752 0.00006 0.00000 -0.00625 -0.00543 1.91209 A32 1.88151 0.00056 0.00000 0.01976 0.02072 1.90223 A33 1.98567 -0.00164 0.00000 -0.01979 -0.02272 1.96294 A34 1.85616 -0.00027 0.00000 -0.00176 -0.00221 1.85394 A35 1.91488 0.00099 0.00000 0.00630 0.00648 1.92136 A36 1.90330 0.00038 0.00000 0.00316 0.00467 1.90797 A37 1.97713 0.00092 0.00000 0.00733 0.00386 1.98099 A38 1.92924 -0.00027 0.00000 0.00517 0.00631 1.93555 A39 1.87123 -0.00065 0.00000 -0.02050 -0.01961 1.85162 A40 1.92107 -0.00037 0.00000 0.00203 0.00272 1.92379 A41 1.90103 0.00020 0.00000 -0.00852 -0.00729 1.89374 A42 1.85953 0.00012 0.00000 0.01413 0.01368 1.87321 A43 1.89889 0.00111 0.00000 0.00677 0.00584 1.90473 A44 2.35355 -0.00005 0.00000 -0.00241 -0.00201 2.35154 A45 2.03066 -0.00105 0.00000 -0.00456 -0.00417 2.02649 A46 1.90043 0.00105 0.00000 0.00495 0.00423 1.90466 A47 2.35071 0.00009 0.00000 0.00322 0.00357 2.35428 A48 2.03194 -0.00114 0.00000 -0.00828 -0.00793 2.02401 A49 1.88681 -0.00102 0.00000 -0.00334 -0.00380 1.88301 D1 -1.14735 0.00008 0.00000 -0.02727 -0.02723 -1.17459 D2 -2.95003 -0.00009 0.00000 -0.03130 -0.03189 -2.98192 D3 0.59635 0.00002 0.00000 0.01401 0.01293 0.60927 D4 1.82599 0.00013 0.00000 0.01398 0.01434 1.84033 D5 0.02331 -0.00004 0.00000 0.00995 0.00968 0.03299 D6 -2.71350 0.00007 0.00000 0.05526 0.05450 -2.65900 D7 0.02130 0.00004 0.00000 0.03664 0.03674 0.05804 D8 2.99265 -0.00006 0.00000 0.05843 0.05888 3.05153 D9 -2.95324 0.00011 0.00000 -0.00315 -0.00366 -2.95690 D10 0.01811 0.00001 0.00000 0.01864 0.01848 0.03659 D11 -3.11608 0.00079 0.00000 0.02303 0.02329 -3.09279 D12 0.93391 0.00069 0.00000 0.02156 0.02180 0.95571 D13 -1.00400 0.00102 0.00000 0.02420 0.02465 -0.97935 D14 -0.98611 -0.00015 0.00000 0.02163 0.02172 -0.96438 D15 3.06388 -0.00025 0.00000 0.02016 0.02023 3.08411 D16 1.12597 0.00007 0.00000 0.02280 0.02309 1.14906 D17 1.06736 -0.00019 0.00000 0.02851 0.02938 1.09674 D18 -1.16583 -0.00029 0.00000 0.02704 0.02789 -1.13795 D19 -3.10374 0.00004 0.00000 0.02968 0.03074 -3.07300 D20 -0.63817 -0.00055 0.00000 -0.11874 -0.11918 -0.75735 D21 -2.80350 -0.00055 0.00000 -0.13087 -0.13063 -2.93414 D22 1.45953 -0.00018 0.00000 -0.13881 -0.13903 1.32050 D23 1.12288 0.00020 0.00000 -0.09429 -0.09497 1.02791 D24 -1.04245 0.00021 0.00000 -0.10642 -0.10642 -1.14887 D25 -3.06260 0.00057 0.00000 -0.11436 -0.11482 3.10577 D26 2.89280 -0.00017 0.00000 -0.07473 -0.07538 2.81742 D27 0.72747 -0.00016 0.00000 -0.08686 -0.08683 0.64063 D28 -1.29268 0.00020 0.00000 -0.09480 -0.09523 -1.38791 D29 1.15672 -0.00009 0.00000 -0.03558 -0.03566 1.12105 D30 -1.81465 0.00015 0.00000 -0.05579 -0.05643 -1.87108 D31 2.96905 -0.00052 0.00000 -0.00504 -0.00424 2.96481 D32 -0.00231 -0.00029 0.00000 -0.02526 -0.02501 -0.02732 D33 -0.57331 0.00000 0.00000 0.00639 0.00765 -0.56566 D34 2.73851 0.00023 0.00000 -0.01383 -0.01312 2.72539 D35 -1.07881 0.00177 0.00000 0.03565 0.03539 -1.04342 D36 2.97969 0.00119 0.00000 0.03216 0.03209 3.01178 D37 0.87764 0.00100 0.00000 0.03546 0.03499 0.91263 D38 3.08834 0.00056 0.00000 0.01880 0.01844 3.10678 D39 0.86365 -0.00003 0.00000 0.01531 0.01514 0.87879 D40 -1.23840 -0.00022 0.00000 0.01861 0.01804 -1.22036 D41 1.04380 0.00053 0.00000 0.02840 0.02758 1.07138 D42 -1.18089 -0.00005 0.00000 0.02491 0.02428 -1.15661 D43 3.00024 -0.00025 0.00000 0.02822 0.02718 3.02742 D44 2.63627 -0.00070 0.00000 -0.12392 -0.12391 2.51236 D45 -1.63118 -0.00068 0.00000 -0.11837 -0.11794 -1.74912 D46 0.48183 -0.00086 0.00000 -0.11305 -0.11223 0.36961 D47 0.88941 0.00033 0.00000 -0.10296 -0.10290 0.78651 D48 2.90514 0.00035 0.00000 -0.09741 -0.09693 2.80820 D49 -1.26503 0.00017 0.00000 -0.09209 -0.09122 -1.35625 D50 -0.89240 0.00016 0.00000 -0.10926 -0.10925 -1.00164 D51 1.12333 0.00017 0.00000 -0.10372 -0.10328 1.02005 D52 -3.04684 -0.00001 0.00000 -0.09840 -0.09756 3.13878 D53 0.07814 0.00078 0.00000 -0.00662 -0.00659 0.07156 D54 1.82673 0.00040 0.00000 -0.02573 -0.02611 1.80062 D55 -1.81569 0.00049 0.00000 -0.02368 -0.02392 -1.83961 D56 -1.70743 0.00038 0.00000 -0.03882 -0.03833 -1.74576 D57 0.04115 0.00000 0.00000 -0.05794 -0.05785 -0.01669 D58 2.68192 0.00010 0.00000 -0.05589 -0.05566 2.62626 D59 1.90328 0.00050 0.00000 -0.00825 -0.00786 1.89542 D60 -2.63132 0.00012 0.00000 -0.02736 -0.02738 -2.65871 D61 0.00944 0.00022 0.00000 -0.02532 -0.02519 -0.01575 D62 1.93883 -0.00003 0.00000 0.07813 0.07813 2.01696 D63 -1.21746 0.00020 0.00000 0.05961 0.05949 -1.15796 D64 -2.71369 -0.00007 0.00000 0.08734 0.08771 -2.62598 D65 0.41321 0.00016 0.00000 0.06882 0.06908 0.48228 D66 -0.01103 -0.00025 0.00000 0.05619 0.05624 0.04522 D67 3.11587 -0.00001 0.00000 0.03767 0.03761 -3.12971 D68 -1.95989 0.00031 0.00000 0.00170 0.00195 -1.95794 D69 1.19836 0.00017 0.00000 0.01029 0.01045 1.20881 D70 -0.00489 -0.00013 0.00000 -0.01365 -0.01357 -0.01846 D71 -3.12983 -0.00028 0.00000 -0.00507 -0.00507 -3.13490 D72 2.67254 0.00016 0.00000 -0.00739 -0.00744 2.66510 D73 -0.45240 0.00002 0.00000 0.00120 0.00106 -0.45133 D74 0.10753 -0.00046 0.00000 0.14477 0.14453 0.25206 D75 2.27731 -0.00042 0.00000 0.15853 0.15786 2.43517 D76 -1.97314 -0.00037 0.00000 0.17178 0.17165 -1.80149 D77 -2.04835 -0.00012 0.00000 0.16241 0.16287 -1.88547 D78 0.12143 -0.00007 0.00000 0.17618 0.17621 0.29763 D79 2.15417 -0.00002 0.00000 0.18943 0.18999 2.34416 D80 2.20833 -0.00056 0.00000 0.15920 0.15919 2.36751 D81 -1.90508 -0.00051 0.00000 0.17297 0.17252 -1.73256 D82 0.12766 -0.00046 0.00000 0.18622 0.18630 0.31396 D83 0.00792 0.00016 0.00000 -0.06466 -0.06464 -0.05672 D84 -3.12205 -0.00003 0.00000 -0.05001 -0.04990 3.11124 D85 -0.00205 -0.00002 0.00000 0.04899 0.04889 0.04685 D86 3.12632 0.00010 0.00000 0.04227 0.04229 -3.11457 Item Value Threshold Converged? Maximum Force 0.010664 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.279717 0.001800 NO RMS Displacement 0.057820 0.001200 NO Predicted change in Energy=-7.985845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889682 0.700709 1.407228 2 6 0 -1.298066 1.346033 0.272581 3 6 0 -1.362879 -1.369128 0.259435 4 6 0 -0.950763 -0.693112 1.431278 5 1 0 -0.415533 1.254204 2.226143 6 1 0 -0.550904 -1.248616 2.295218 7 6 0 0.273922 0.659856 -1.010462 8 1 0 -0.133740 1.269228 -1.822460 9 6 0 0.320870 -0.750005 -0.982931 10 1 0 -0.051508 -1.432480 -1.752107 11 1 0 -1.263096 -2.468405 0.188525 12 1 0 -1.125702 2.424486 0.158749 13 6 0 -2.353491 -0.750330 -0.664200 14 1 0 -2.092513 -1.011820 -1.725867 15 1 0 -3.368096 -1.200913 -0.469206 16 6 0 -2.434689 0.768920 -0.501990 17 1 0 -2.526089 1.261361 -1.504784 18 1 0 -3.368161 1.017367 0.080633 19 6 0 1.419560 1.146883 -0.189456 20 6 0 1.507001 -1.127736 -0.164276 21 8 0 2.164048 0.042780 0.264151 22 8 0 1.840191 2.243425 0.128537 23 8 0 2.016047 -2.180344 0.176930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367715 0.000000 3 C 2.413622 2.715967 0.000000 4 C 1.395365 2.370930 1.414233 0.000000 5 H 1.096265 2.145624 3.412811 2.170327 0.000000 6 H 2.168678 3.373651 2.195049 1.102209 2.507430 7 C 2.683444 2.142006 2.899747 3.048355 3.362174 8 H 3.365345 2.398072 3.578546 3.886530 4.058426 9 C 3.046780 2.930980 2.182155 2.729230 3.854517 10 H 3.903130 3.656966 2.402084 3.389581 4.814276 11 H 3.415839 3.815524 1.106071 2.189441 4.327594 12 H 2.141451 1.098056 3.802354 3.371846 2.479520 13 C 2.922168 2.527097 1.489069 2.522291 4.015959 14 H 3.767737 3.191302 2.145101 3.372348 4.854432 15 H 3.644133 3.364848 2.140119 3.116601 4.691496 16 C 2.456992 1.491620 2.509939 2.842024 3.428586 17 H 3.387030 2.161998 3.374167 3.862910 4.286527 18 H 2.828955 2.104794 3.122256 3.254811 3.657502 19 C 2.842721 2.763807 3.778065 3.410394 3.035490 20 C 3.399548 3.765473 2.911016 2.962312 3.883797 21 O 3.326373 3.699294 3.799042 3.406724 3.459942 22 O 3.386330 3.267219 4.829838 4.255562 3.235243 23 O 4.272863 4.840230 3.475920 3.547845 4.680595 6 7 8 9 10 6 H 0.000000 7 C 3.905141 0.000000 8 H 4.844465 1.094013 0.000000 9 C 3.428537 1.410911 2.233559 0.000000 10 H 4.082161 2.243616 2.703875 1.093649 0.000000 11 H 2.536387 3.685921 4.391971 2.614222 2.511402 12 H 4.287957 2.537700 2.498759 3.670613 4.436377 13 C 3.500824 3.001970 3.216749 2.693288 2.635905 14 H 4.312975 2.984346 3.008206 2.538684 2.084069 15 H 3.947263 4.125496 4.288817 3.751760 3.563596 16 C 3.929818 2.758082 2.699688 3.183009 3.476853 17 H 4.964006 2.906239 2.413361 3.524642 3.666265 18 H 4.239812 3.818780 3.761207 4.226550 4.512303 19 C 3.974261 1.491218 2.257080 2.331288 3.355448 20 C 3.209159 2.330665 3.344704 1.489894 2.245668 21 O 3.628210 2.361778 3.337356 2.362419 3.339217 22 O 4.754598 2.501641 2.941404 3.536146 4.541765 23 O 3.456082 3.537179 4.529756 2.502952 2.924939 11 12 13 14 15 11 H 0.000000 12 H 4.894910 0.000000 13 C 2.206328 3.502023 0.000000 14 H 2.544498 4.036669 1.124110 0.000000 15 H 2.543653 4.308848 1.127152 1.800574 0.000000 16 C 3.511369 2.211542 1.530041 2.187692 2.180038 17 H 4.286444 2.466026 2.187069 2.324698 2.800748 18 H 4.073517 2.648530 2.170042 3.001386 2.285407 19 C 4.517722 2.869124 4.249789 4.399455 5.339667 20 C 3.097628 4.433255 3.910980 3.925367 4.885173 21 O 4.249362 4.062768 4.679638 4.815668 5.717447 22 O 5.642281 2.971568 5.213250 5.431537 6.272720 23 O 3.291791 5.574529 4.673896 4.676147 5.510515 16 17 18 19 20 16 C 0.000000 17 H 1.120914 0.000000 18 H 1.128072 1.811675 0.000000 19 C 3.885327 4.160689 4.797082 0.000000 20 C 4.387286 4.875507 5.331853 2.276438 0.000000 21 O 4.718329 5.158629 5.620394 1.406792 1.409031 22 O 4.565778 4.764094 5.350930 1.216740 3.400218 23 O 5.382206 5.941759 6.262932 3.400069 1.218003 21 22 23 21 O 0.000000 22 O 2.228478 0.000000 23 O 2.229751 4.427527 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 -0.845647 0.694851 1.412161 2 6 0 -1.299599 1.322029 0.284677 3 6 0 -1.315511 -1.393860 0.297672 4 6 0 -0.880682 -0.699549 1.450456 5 1 0 -0.357211 1.264439 2.211408 6 1 0 -0.445019 -1.239636 2.306826 7 6 0 0.245295 0.651954 -1.039140 8 1 0 -0.197584 1.246249 -1.843836 9 6 0 0.318618 -0.756520 -1.000489 10 1 0 -0.064275 -1.452774 -1.751949 11 1 0 -1.197979 -2.491799 0.233569 12 1 0 -1.150327 2.402265 0.156089 13 6 0 -2.344506 -0.801610 -0.601068 14 1 0 -2.110863 -1.068413 -1.667769 15 1 0 -3.344449 -1.268384 -0.371488 16 6 0 -2.448338 0.717412 -0.450011 17 1 0 -2.578764 1.198647 -1.453928 18 1 0 -3.368226 0.954636 0.158329 19 6 0 1.406073 1.167104 -0.257509 20 6 0 1.535482 -1.105251 -0.214733 21 8 0 2.183769 0.080811 0.183197 22 8 0 1.816113 2.273940 0.037847 23 8 0 2.073567 -2.145326 0.120288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626557 0.8544405 0.6497277 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 468.5405773166 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.017560 0.002192 -0.012864 Ang= 2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481861814538E-01 A.U. after 15 cycles NFock= 14 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 0.006503599 -0.016075160 0.024052362 2 6 -0.011286797 0.013084396 -0.025957280 3 6 0.007868650 0.008350705 0.018551056 4 6 -0.005993887 -0.016060019 -0.015121550 5 1 0.003085557 0.000606920 0.003381491 6 1 0.000050682 -0.000421720 -0.002809880 7 6 0.000542662 -0.001929231 0.000055788 8 1 -0.000317615 -0.000102479 0.001063076 9 6 -0.000787097 0.001294538 0.002583331 10 1 0.001001466 0.000664826 0.000067148 11 1 0.001584114 0.003617181 0.000918226 12 1 0.000511089 0.003923532 -0.001522505 13 6 -0.000177275 0.006289448 0.000945418 14 1 -0.002112836 0.000588045 0.000121768 15 1 0.001808847 0.001115901 0.000909573 16 6 -0.002639141 -0.004575109 -0.002632116 17 1 0.000671387 -0.000800414 0.000313141 18 1 -0.000388982 0.000248060 -0.002098446 19 6 -0.000240196 -0.005599291 -0.007121364 20 6 -0.001885078 0.003212536 -0.002269654 21 8 -0.002009280 -0.001024545 0.002726560 22 8 0.002464491 0.008632094 0.002535773 23 8 0.001745639 -0.005040214 0.001308084 ------------------------------------------------------------------- Cartesian Forces: Max 0.025957280 RMS 0.006864655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030615704 RMS 0.003507130 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08457 0.00014 0.00354 0.00854 0.00986 Eigenvalues --- 0.01628 0.01852 0.02003 0.02082 0.02214 Eigenvalues --- 0.02800 0.02940 0.03167 0.03730 0.03768 Eigenvalues --- 0.04208 0.04772 0.05084 0.05103 0.05439 Eigenvalues --- 0.06919 0.07037 0.07333 0.07450 0.08012 Eigenvalues --- 0.08446 0.08594 0.08681 0.09749 0.10742 Eigenvalues --- 0.11275 0.12818 0.13210 0.15120 0.15752 Eigenvalues --- 0.15873 0.20201 0.22253 0.24977 0.25088 Eigenvalues --- 0.27863 0.29488 0.31201 0.31267 0.31378 Eigenvalues --- 0.31382 0.31466 0.32170 0.32463 0.33199 Eigenvalues --- 0.33442 0.33506 0.33831 0.33889 0.33940 Eigenvalues --- 0.35647 0.43453 0.45210 0.47909 0.54440 Eigenvalues --- 0.58539 0.95088 1.01744 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D60 D58 1 0.54334 0.53443 -0.15954 -0.14956 0.14897 R13 R1 R7 D3 D6 1 -0.13949 -0.13791 -0.13435 -0.13165 -0.12764 RFO step: Lambda0=2.239127748D-05 Lambda=-4.96628865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02546855 RMS(Int)= 0.00039938 Iteration 2 RMS(Cart)= 0.00043081 RMS(Int)= 0.00011930 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58461 0.03062 0.00000 0.05535 0.05525 2.63986 R2 2.63686 0.00149 0.00000 0.00521 0.00500 2.64186 R3 2.07164 0.00417 0.00000 0.00843 0.00843 2.08007 R4 4.04780 0.00013 0.00000 0.02108 0.02118 4.06898 R5 2.07503 0.00409 0.00000 0.00832 0.00832 2.08334 R6 2.81875 0.00046 0.00000 0.00100 0.00107 2.81983 R7 2.67251 -0.02069 0.00000 -0.04679 -0.04689 2.62562 R8 4.12367 -0.00058 0.00000 -0.01371 -0.01377 4.10991 R9 2.09017 -0.00351 0.00000 -0.00726 -0.00726 2.08292 R10 2.81393 0.00459 0.00000 0.00603 0.00607 2.82000 R11 2.08287 -0.00197 0.00000 -0.00398 -0.00398 2.07889 R12 2.06738 -0.00073 0.00000 -0.00159 -0.00159 2.06580 R13 2.66624 -0.00145 0.00000 -0.00581 -0.00584 2.66040 R14 2.81799 -0.00004 0.00000 -0.00113 -0.00118 2.81681 R15 2.06670 -0.00080 0.00000 -0.00060 -0.00060 2.06610 R16 2.81549 -0.00108 0.00000 0.00070 0.00069 2.81618 R17 2.12426 -0.00074 0.00000 -0.00105 -0.00105 2.12321 R18 2.13001 -0.00192 0.00000 -0.00401 -0.00401 2.12599 R19 2.89136 -0.00535 0.00000 -0.01256 -0.01243 2.87893 R20 2.11822 -0.00069 0.00000 -0.00031 -0.00031 2.11791 R21 2.13175 -0.00071 0.00000 -0.00132 -0.00132 2.13043 R22 2.65845 0.00199 0.00000 0.00376 0.00383 2.66228 R23 2.29931 0.00929 0.00000 0.00727 0.00727 2.30657 R24 2.66268 0.00068 0.00000 0.00013 0.00022 2.66290 R25 2.30169 0.00545 0.00000 0.00467 0.00467 2.30636 A1 2.06296 -0.00529 0.00000 -0.00525 -0.00546 2.05750 A2 2.10672 0.00418 0.00000 0.00516 0.00498 2.11170 A3 2.10644 0.00095 0.00000 -0.00373 -0.00385 2.10259 A4 1.69778 -0.00319 0.00000 -0.00769 -0.00755 1.69023 A5 2.09732 0.00290 0.00000 0.00520 0.00505 2.10238 A6 2.06663 -0.00259 0.00000 0.00050 0.00038 2.06702 A7 1.70856 -0.00030 0.00000 -0.00510 -0.00504 1.70352 A8 1.69536 0.00252 0.00000 -0.00639 -0.00659 1.68876 A9 2.03284 0.00014 0.00000 0.00269 0.00276 2.03560 A10 1.68231 0.00265 0.00000 -0.00130 -0.00126 1.68105 A11 2.09660 -0.00400 0.00000 -0.01082 -0.01101 2.08559 A12 2.10503 0.00346 0.00000 0.00721 0.00717 2.11220 A13 1.74759 -0.00048 0.00000 -0.01632 -0.01626 1.73132 A14 1.61307 -0.00189 0.00000 0.01165 0.01136 1.62443 A15 2.01890 0.00050 0.00000 0.00620 0.00640 2.02530 A16 2.06685 0.00303 0.00000 0.00201 0.00196 2.06880 A17 2.09562 0.00021 0.00000 0.00482 0.00480 2.10042 A18 2.11097 -0.00326 0.00000 -0.00885 -0.00887 2.10211 A19 1.56348 -0.00089 0.00000 -0.00516 -0.00520 1.55828 A20 1.91011 -0.00114 0.00000 -0.00899 -0.00897 1.90114 A21 1.70057 0.00216 0.00000 0.00924 0.00938 1.70994 A22 2.19380 0.00051 0.00000 0.00355 0.00353 2.19733 A23 2.10947 -0.00035 0.00000 -0.00254 -0.00243 2.10704 A24 1.86507 -0.00012 0.00000 0.00183 0.00168 1.86675 A25 1.84309 0.00178 0.00000 0.00950 0.00948 1.85258 A26 1.53143 0.00083 0.00000 0.00446 0.00449 1.53592 A27 1.80238 -0.00274 0.00000 -0.01447 -0.01437 1.78801 A28 2.21244 -0.00201 0.00000 -0.00646 -0.00650 2.20594 A29 1.86560 0.00191 0.00000 0.00196 0.00188 1.86748 A30 2.09360 -0.00006 0.00000 0.00397 0.00408 2.09768 A31 1.91209 0.00017 0.00000 0.00406 0.00413 1.91622 A32 1.90223 -0.00233 0.00000 -0.01180 -0.01173 1.89050 A33 1.96294 0.00487 0.00000 0.01514 0.01491 1.97785 A34 1.85394 0.00069 0.00000 -0.00095 -0.00099 1.85295 A35 1.92136 -0.00294 0.00000 -0.00608 -0.00623 1.91513 A36 1.90797 -0.00071 0.00000 -0.00139 -0.00114 1.90683 A37 1.98099 -0.00356 0.00000 -0.00609 -0.00644 1.97456 A38 1.93555 0.00076 0.00000 -0.00201 -0.00192 1.93363 A39 1.85162 0.00215 0.00000 0.01110 0.01121 1.86283 A40 1.92379 0.00154 0.00000 -0.00007 -0.00009 1.92370 A41 1.89374 0.00009 0.00000 0.00588 0.00609 1.89982 A42 1.87321 -0.00085 0.00000 -0.00843 -0.00847 1.86474 A43 1.90473 -0.00090 0.00000 -0.00031 -0.00085 1.90388 A44 2.35154 -0.00023 0.00000 0.00034 0.00031 2.35185 A45 2.02649 0.00117 0.00000 0.00097 0.00094 2.02743 A46 1.90466 -0.00135 0.00000 -0.00083 -0.00113 1.90354 A47 2.35428 -0.00006 0.00000 -0.00179 -0.00166 2.35262 A48 2.02401 0.00141 0.00000 0.00279 0.00292 2.02693 A49 1.88301 0.00055 0.00000 0.00040 0.00009 1.88310 D1 -1.17459 0.00006 0.00000 0.01335 0.01329 -1.16130 D2 -2.98192 0.00163 0.00000 0.02282 0.02269 -2.95923 D3 0.60927 0.00049 0.00000 0.00157 0.00134 0.61061 D4 1.84033 -0.00129 0.00000 -0.02097 -0.02099 1.81934 D5 0.03299 0.00028 0.00000 -0.01149 -0.01158 0.02141 D6 -2.65900 -0.00086 0.00000 -0.03275 -0.03293 -2.69193 D7 0.05804 -0.00062 0.00000 -0.02038 -0.02035 0.03769 D8 3.05153 -0.00107 0.00000 -0.03641 -0.03632 3.01521 D9 -2.95690 0.00049 0.00000 0.01326 0.01307 -2.94382 D10 0.03659 0.00003 0.00000 -0.00277 -0.00290 0.03369 D11 -3.09279 -0.00205 0.00000 -0.01253 -0.01247 -3.10526 D12 0.95571 -0.00191 0.00000 -0.01174 -0.01173 0.94397 D13 -0.97935 -0.00238 0.00000 -0.01522 -0.01506 -0.99441 D14 -0.96438 0.00012 0.00000 -0.01022 -0.01020 -0.97458 D15 3.08411 0.00026 0.00000 -0.00942 -0.00946 3.07465 D16 1.14906 -0.00022 0.00000 -0.01290 -0.01279 1.13627 D17 1.09674 0.00077 0.00000 -0.00997 -0.00986 1.08688 D18 -1.13795 0.00090 0.00000 -0.00917 -0.00913 -1.14708 D19 -3.07300 0.00043 0.00000 -0.01265 -0.01245 -3.08546 D20 -0.75735 0.00257 0.00000 0.04084 0.04066 -0.71670 D21 -2.93414 0.00264 0.00000 0.04719 0.04716 -2.88697 D22 1.32050 0.00205 0.00000 0.05191 0.05184 1.37234 D23 1.02791 -0.00032 0.00000 0.02831 0.02816 1.05607 D24 -1.14887 -0.00024 0.00000 0.03466 0.03466 -1.11420 D25 3.10577 -0.00084 0.00000 0.03937 0.03934 -3.13808 D26 2.81742 0.00073 0.00000 0.01969 0.01950 2.83692 D27 0.64063 0.00080 0.00000 0.02604 0.02601 0.66664 D28 -1.38791 0.00021 0.00000 0.03076 0.03068 -1.35723 D29 1.12105 0.00016 0.00000 0.01903 0.01901 1.14007 D30 -1.87108 0.00031 0.00000 0.03398 0.03379 -1.83729 D31 2.96481 0.00015 0.00000 -0.00422 -0.00398 2.96084 D32 -0.02732 0.00030 0.00000 0.01073 0.01081 -0.01651 D33 -0.56566 0.00014 0.00000 0.00482 0.00506 -0.56061 D34 2.72539 0.00029 0.00000 0.01977 0.01984 2.74523 D35 -1.04342 -0.00472 0.00000 -0.02081 -0.02080 -1.06422 D36 3.01178 -0.00317 0.00000 -0.01703 -0.01706 2.99472 D37 0.91263 -0.00306 0.00000 -0.02090 -0.02105 0.89158 D38 3.10678 -0.00117 0.00000 -0.00514 -0.00515 3.10163 D39 0.87879 0.00038 0.00000 -0.00135 -0.00141 0.87738 D40 -1.22036 0.00049 0.00000 -0.00523 -0.00540 -1.22576 D41 1.07138 -0.00121 0.00000 -0.01184 -0.01187 1.05951 D42 -1.15661 0.00035 0.00000 -0.00805 -0.00813 -1.16474 D43 3.02742 0.00046 0.00000 -0.01193 -0.01212 3.01530 D44 2.51236 0.00203 0.00000 0.04018 0.04024 2.55260 D45 -1.74912 0.00164 0.00000 0.03467 0.03475 -1.71437 D46 0.36961 0.00232 0.00000 0.03463 0.03482 0.40443 D47 0.78651 -0.00039 0.00000 0.03368 0.03373 0.82024 D48 2.80820 -0.00079 0.00000 0.02817 0.02825 2.83645 D49 -1.35625 -0.00011 0.00000 0.02813 0.02831 -1.32794 D50 -1.00164 0.00102 0.00000 0.04517 0.04525 -0.95639 D51 1.02005 0.00063 0.00000 0.03966 0.03976 1.05982 D52 3.13878 0.00130 0.00000 0.03963 0.03983 -3.10457 D53 0.07156 -0.00311 0.00000 -0.00019 -0.00017 0.07138 D54 1.80062 -0.00141 0.00000 0.01068 0.01062 1.81124 D55 -1.83961 -0.00157 0.00000 0.01123 0.01119 -1.82842 D56 -1.74576 -0.00125 0.00000 0.01228 0.01235 -1.73341 D57 -0.01669 0.00045 0.00000 0.02315 0.02314 0.00645 D58 2.62626 0.00030 0.00000 0.02370 0.02371 2.64998 D59 1.89542 -0.00118 0.00000 0.00746 0.00756 1.90298 D60 -2.65871 0.00052 0.00000 0.01833 0.01836 -2.64035 D61 -0.01575 0.00037 0.00000 0.01889 0.01892 0.00317 D62 2.01696 -0.00160 0.00000 -0.04928 -0.04924 1.96772 D63 -1.15796 0.00010 0.00000 -0.00892 -0.00891 -1.16687 D64 -2.62598 -0.00139 0.00000 -0.05018 -0.05011 -2.67608 D65 0.48228 0.00030 0.00000 -0.00982 -0.00977 0.47251 D66 0.04522 -0.00116 0.00000 -0.04362 -0.04364 0.00158 D67 -3.12971 0.00053 0.00000 -0.00326 -0.00331 -3.13301 D68 -1.95794 -0.00104 0.00000 0.00625 0.00631 -1.95163 D69 1.20881 -0.00111 0.00000 -0.00256 -0.00252 1.20629 D70 -0.01846 0.00050 0.00000 0.01149 0.01151 -0.00695 D71 -3.13490 0.00043 0.00000 0.00267 0.00268 -3.13222 D72 2.66510 -0.00036 0.00000 0.00848 0.00847 2.67358 D73 -0.45133 -0.00043 0.00000 -0.00034 -0.00036 -0.45169 D74 0.25206 0.00086 0.00000 -0.04386 -0.04387 0.20819 D75 2.43517 0.00039 0.00000 -0.05119 -0.05130 2.38387 D76 -1.80149 0.00028 0.00000 -0.05794 -0.05801 -1.85950 D77 -1.88547 -0.00064 0.00000 -0.05523 -0.05511 -1.94059 D78 0.29763 -0.00111 0.00000 -0.06256 -0.06254 0.23509 D79 2.34416 -0.00121 0.00000 -0.06931 -0.06925 2.27491 D80 2.36751 0.00062 0.00000 -0.04980 -0.04972 2.31779 D81 -1.73256 0.00016 0.00000 -0.05712 -0.05715 -1.78972 D82 0.31396 0.00005 0.00000 -0.06388 -0.06386 0.25010 D83 -0.05672 0.00145 0.00000 0.05078 0.05079 -0.00593 D84 3.11124 0.00013 0.00000 0.01886 0.01888 3.13012 D85 0.04685 -0.00122 0.00000 -0.03892 -0.03893 0.00792 D86 -3.11457 -0.00118 0.00000 -0.03204 -0.03201 3.13661 Item Value Threshold Converged? Maximum Force 0.030616 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.103386 0.001800 NO RMS Displacement 0.025417 0.001200 NO Predicted change in Energy=-2.685349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891116 0.677187 1.422421 2 6 0 -1.309111 1.349336 0.271344 3 6 0 -1.356314 -1.365744 0.260246 4 6 0 -0.940277 -0.719953 1.417984 5 1 0 -0.395854 1.215650 2.244836 6 1 0 -0.511767 -1.293812 2.253021 7 6 0 0.275975 0.664897 -1.015265 8 1 0 -0.137825 1.271689 -1.824956 9 6 0 0.319728 -0.741733 -0.977311 10 1 0 -0.046487 -1.423187 -1.749890 11 1 0 -1.239748 -2.458604 0.176672 12 1 0 -1.130304 2.431496 0.160118 13 6 0 -2.362951 -0.742873 -0.648389 14 1 0 -2.137844 -1.021237 -1.713385 15 1 0 -3.370918 -1.184937 -0.415434 16 6 0 -2.436951 0.773174 -0.517730 17 1 0 -2.495846 1.246942 -1.531711 18 1 0 -3.386137 1.046053 0.025923 19 6 0 1.426588 1.157636 -0.205844 20 6 0 1.494263 -1.118678 -0.141096 21 8 0 2.139987 0.053370 0.300539 22 8 0 1.853453 2.259787 0.098917 23 8 0 1.996182 -2.174095 0.210660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396954 0.000000 3 C 2.395961 2.715512 0.000000 4 C 1.398012 2.394322 1.389421 0.000000 5 H 1.100725 2.178665 3.394802 2.174084 0.000000 6 H 2.172244 3.398386 2.165545 1.100101 2.512151 7 C 2.702696 2.153211 2.900827 3.052504 3.373862 8 H 3.386198 2.402585 3.576148 3.889374 4.078349 9 C 3.039440 2.929987 2.174869 2.706571 3.837400 10 H 3.897246 3.656021 2.399915 3.365832 4.800350 11 H 3.392141 3.809748 1.102232 2.157185 4.299954 12 H 2.174446 1.102458 3.805277 3.398524 2.522647 13 C 2.910519 2.516710 1.492281 2.508869 4.009494 14 H 3.777864 3.200869 2.150510 3.366067 4.868851 15 H 3.604808 3.338451 2.132573 3.079878 4.657346 16 C 2.482540 1.492188 2.519522 2.866435 3.463183 17 H 3.409790 2.160980 3.366864 3.871585 4.321256 18 H 2.882949 2.113350 3.160989 3.322475 3.727483 19 C 2.872949 2.783614 3.785397 3.429899 3.054586 20 C 3.370423 3.757672 2.889274 2.918338 3.835922 21 O 3.291710 3.684652 3.773543 3.366711 3.400247 22 O 3.433503 3.295522 4.844905 4.292286 3.279416 23 O 4.234934 4.831481 3.448930 3.492127 4.620615 6 7 8 9 10 6 H 0.000000 7 C 3.890858 0.000000 8 H 4.832342 1.093173 0.000000 9 C 3.381009 1.407821 2.231978 0.000000 10 H 4.031938 2.236906 2.697468 1.093331 0.000000 11 H 2.489563 3.670747 4.374453 2.590616 2.491506 12 H 4.317494 2.545588 2.504134 3.669567 4.436369 13 C 3.485484 3.013361 3.223966 2.702768 2.653702 14 H 4.295440 3.026043 3.044673 2.580618 2.129946 15 H 3.912449 4.132979 4.298215 3.759389 3.590178 16 C 3.956745 2.760296 2.691345 3.178905 3.472253 17 H 4.971539 2.878973 2.376314 3.491367 3.629952 18 H 4.323995 3.826280 3.745423 4.235102 4.517070 19 C 3.976536 1.490592 2.254312 2.329786 3.348832 20 C 3.128358 2.330137 3.348575 1.490260 2.248301 21 O 3.557933 2.362170 3.345214 2.361870 3.341429 22 O 4.781474 2.504699 2.939866 3.538319 4.537859 23 O 3.352006 3.538627 4.535543 2.504683 2.929184 11 12 13 14 15 11 H 0.000000 12 H 4.891352 0.000000 13 C 2.210439 3.499960 0.000000 14 H 2.538684 4.055430 1.123555 0.000000 15 H 2.552392 4.293041 1.125028 1.797762 0.000000 16 C 3.515662 2.217394 1.523466 2.176917 2.171856 17 H 4.269359 2.475915 2.181120 2.303434 2.815291 18 H 4.112460 2.650706 2.168378 2.976091 2.274279 19 C 4.509197 2.879991 4.262439 4.441322 5.343000 20 C 3.061241 4.425248 3.908538 3.959014 4.873360 21 O 4.212833 4.045987 4.670216 4.848763 5.693514 22 O 5.642442 2.989320 5.229961 5.475400 6.278912 23 O 3.248592 5.566771 4.667805 4.703319 5.493286 16 17 18 19 20 16 C 0.000000 17 H 1.120751 0.000000 18 H 1.127376 1.805325 0.000000 19 C 3.895128 4.141423 4.819594 0.000000 20 C 4.378973 4.842617 5.341559 2.278240 0.000000 21 O 4.704896 5.125691 5.621288 1.408817 1.409147 22 O 4.582340 4.754072 5.378827 1.220586 3.405973 23 O 5.373045 5.909118 6.274778 3.405634 1.220475 21 22 23 21 O 0.000000 22 O 2.234062 0.000000 23 O 2.233910 4.437586 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 -0.827576 0.644195 1.444541 2 6 0 -1.291285 1.330016 0.319328 3 6 0 -1.320003 -1.384885 0.269391 4 6 0 -0.867163 -0.753058 1.421008 5 1 0 -0.306856 1.174220 2.256648 6 1 0 -0.404974 -1.335888 2.231510 7 6 0 0.251300 0.676394 -1.033272 8 1 0 -0.195507 1.291891 -1.818481 9 6 0 0.306153 -0.730275 -1.017914 10 1 0 -0.082824 -1.403039 -1.786977 11 1 0 -1.198928 -2.475500 0.165391 12 1 0 -1.124105 2.414998 0.217942 13 6 0 -2.362914 -0.756292 -0.593227 14 1 0 -2.174262 -1.017310 -1.669635 15 1 0 -3.358774 -1.209248 -0.330966 16 6 0 -2.442701 0.757080 -0.437382 17 1 0 -2.541251 1.245220 -1.441418 18 1 0 -3.373627 1.014851 0.143914 19 6 0 1.426783 1.165791 -0.258291 20 6 0 1.512542 -1.110659 -0.229999 21 8 0 2.165552 0.059577 0.205687 22 8 0 1.856651 2.266512 0.047416 23 8 0 2.034083 -2.167342 0.087768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595700 0.8565986 0.6503733 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 468.5570059809 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010039 -0.001883 0.005344 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507039771765E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903803 0.001338286 -0.002272141 2 6 -0.000329157 -0.001820543 0.002450256 3 6 -0.001627913 -0.001225713 -0.002706428 4 6 0.000285680 0.002109838 0.002047512 5 1 -0.000027382 -0.000113001 -0.000453727 6 1 0.000615867 0.000020438 0.000454089 7 6 0.001396655 0.000822102 -0.000187604 8 1 -0.000508654 0.000053283 0.000479680 9 6 0.000665331 -0.000596265 0.000537631 10 1 0.000458262 0.000054098 0.000234859 11 1 0.000361399 -0.000144915 -0.000954998 12 1 0.000026947 -0.000458476 0.000497563 13 6 0.000334994 0.000606508 -0.000011828 14 1 -0.000867259 -0.000249081 0.000057785 15 1 0.000119589 0.000216908 0.000896535 16 6 0.000872329 -0.000749081 0.001076332 17 1 0.000828760 -0.000248896 -0.000158084 18 1 -0.000044682 0.000292723 -0.000994490 19 6 -0.000407526 -0.000087860 0.000261083 20 6 -0.000369469 -0.000173854 -0.000459591 21 8 -0.001044437 0.000020584 -0.000100787 22 8 0.000360205 0.000343104 -0.000638128 23 8 -0.000195734 -0.000010187 -0.000055519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706428 RMS 0.000877637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018253 RMS 0.000447599 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 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 --- -0.08471 -0.00431 0.00291 0.00854 0.00970 Eigenvalues --- 0.01674 0.01832 0.02000 0.02075 0.02216 Eigenvalues --- 0.02774 0.02918 0.03205 0.03721 0.03760 Eigenvalues --- 0.04185 0.04757 0.05079 0.05088 0.05411 Eigenvalues --- 0.06949 0.07048 0.07384 0.07467 0.08063 Eigenvalues --- 0.08534 0.08622 0.08661 0.09802 0.10753 Eigenvalues --- 0.11346 0.12835 0.13138 0.15111 0.15724 Eigenvalues --- 0.15795 0.20265 0.22286 0.24987 0.25109 Eigenvalues --- 0.28043 0.29522 0.31205 0.31267 0.31382 Eigenvalues --- 0.31405 0.31477 0.32196 0.32597 0.33203 Eigenvalues --- 0.33445 0.33507 0.33832 0.33892 0.33940 Eigenvalues --- 0.35749 0.43494 0.46046 0.48390 0.54647 Eigenvalues --- 0.58552 0.95087 1.01750 Eigenvectors required to have negative eigenvalues: R4 R8 D65 D58 D60 1 0.54349 0.53346 -0.15973 0.15027 -0.14762 R13 R1 R7 D3 D6 1 -0.13938 -0.13808 -0.13382 -0.13216 -0.13041 RFO step: Lambda0=1.316783453D-06 Lambda=-5.19490759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05423289 RMS(Int)= 0.00226356 Iteration 2 RMS(Cart)= 0.00258147 RMS(Int)= 0.00060287 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00060287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63986 -0.00302 0.00000 -0.02500 -0.02502 2.61484 R2 2.64186 -0.00052 0.00000 -0.00435 -0.00447 2.63739 R3 2.08007 -0.00041 0.00000 -0.00297 -0.00297 2.07710 R4 4.06898 0.00015 0.00000 0.01747 0.01741 4.08639 R5 2.08334 -0.00050 0.00000 -0.00343 -0.00343 2.07992 R6 2.81983 -0.00074 0.00000 -0.01004 -0.00985 2.80998 R7 2.62562 0.00276 0.00000 0.03462 0.03454 2.66016 R8 4.10991 -0.00008 0.00000 -0.04137 -0.04140 4.06851 R9 2.08292 0.00025 0.00000 0.00315 0.00315 2.08607 R10 2.82000 -0.00082 0.00000 -0.00793 -0.00791 2.81209 R11 2.07889 0.00057 0.00000 0.00611 0.00611 2.08500 R12 2.06580 -0.00013 0.00000 -0.00253 -0.00253 2.06326 R13 2.66040 0.00040 0.00000 0.00611 0.00549 2.66588 R14 2.81681 -0.00075 0.00000 -0.01167 -0.01185 2.80496 R15 2.06610 -0.00035 0.00000 -0.00354 -0.00354 2.06255 R16 2.81618 -0.00110 0.00000 -0.00989 -0.00999 2.80619 R17 2.12321 -0.00017 0.00000 -0.00300 -0.00300 2.12021 R18 2.12599 -0.00001 0.00000 0.00186 0.00186 2.12785 R19 2.87893 -0.00078 0.00000 -0.00850 -0.00823 2.87070 R20 2.11791 -0.00001 0.00000 0.00306 0.00306 2.12097 R21 2.13043 -0.00037 0.00000 -0.00544 -0.00544 2.12499 R22 2.66228 -0.00016 0.00000 0.00250 0.00286 2.66514 R23 2.30657 0.00028 0.00000 0.00167 0.00167 2.30825 R24 2.66290 0.00000 0.00000 -0.00089 -0.00048 2.66242 R25 2.30636 -0.00009 0.00000 0.00037 0.00037 2.30673 A1 2.05750 0.00049 0.00000 0.00478 0.00403 2.06153 A2 2.11170 -0.00040 0.00000 -0.00788 -0.00766 2.10404 A3 2.10259 -0.00010 0.00000 -0.00094 -0.00077 2.10182 A4 1.69023 0.00029 0.00000 0.01089 0.01177 1.70200 A5 2.10238 -0.00045 0.00000 -0.01558 -0.01565 2.08672 A6 2.06702 0.00032 0.00000 0.02458 0.02360 2.09062 A7 1.70352 -0.00015 0.00000 0.00136 0.00127 1.70480 A8 1.68876 -0.00017 0.00000 -0.03487 -0.03531 1.65345 A9 2.03560 0.00014 0.00000 0.00016 0.00091 2.03651 A10 1.68105 -0.00041 0.00000 -0.00984 -0.00899 1.67206 A11 2.08559 0.00061 0.00000 0.01687 0.01663 2.10221 A12 2.11220 -0.00053 0.00000 -0.01672 -0.01766 2.09455 A13 1.73132 -0.00028 0.00000 -0.02604 -0.02599 1.70533 A14 1.62443 0.00047 0.00000 0.04065 0.03999 1.66443 A15 2.02530 -0.00001 0.00000 -0.00216 -0.00091 2.02439 A16 2.06880 -0.00050 0.00000 -0.00678 -0.00752 2.06128 A17 2.10042 -0.00011 0.00000 -0.00453 -0.00420 2.09622 A18 2.10211 0.00060 0.00000 0.00881 0.00907 2.11118 A19 1.55828 0.00008 0.00000 -0.00613 -0.00622 1.55206 A20 1.90114 -0.00011 0.00000 -0.02024 -0.02047 1.88067 A21 1.70994 -0.00005 0.00000 0.01202 0.01248 1.72242 A22 2.19733 -0.00015 0.00000 0.00152 0.00099 2.19832 A23 2.10704 -0.00004 0.00000 0.00019 0.00045 2.10749 A24 1.86675 0.00022 0.00000 0.00606 0.00614 1.87290 A25 1.85258 -0.00019 0.00000 0.01868 0.01846 1.87104 A26 1.53592 -0.00004 0.00000 0.00880 0.00878 1.54470 A27 1.78801 0.00014 0.00000 -0.01735 -0.01709 1.77092 A28 2.20594 0.00010 0.00000 -0.00298 -0.00358 2.20236 A29 1.86748 0.00008 0.00000 -0.00042 -0.00021 1.86726 A30 2.09768 -0.00014 0.00000 -0.00279 -0.00248 2.09520 A31 1.91622 0.00007 0.00000 0.00354 0.00452 1.92074 A32 1.89050 0.00011 0.00000 -0.01396 -0.01279 1.87771 A33 1.97785 -0.00032 0.00000 0.00605 0.00243 1.98028 A34 1.85295 -0.00003 0.00000 0.00472 0.00419 1.85715 A35 1.91513 0.00012 0.00000 0.00236 0.00365 1.91878 A36 1.90683 0.00006 0.00000 -0.00302 -0.00222 1.90461 A37 1.97456 0.00065 0.00000 0.01379 0.01032 1.98487 A38 1.93363 -0.00014 0.00000 -0.01293 -0.01171 1.92192 A39 1.86283 -0.00021 0.00000 0.01331 0.01403 1.87686 A40 1.92370 -0.00034 0.00000 -0.00946 -0.00822 1.91548 A41 1.89982 -0.00004 0.00000 0.00496 0.00549 1.90532 A42 1.86474 0.00007 0.00000 -0.00990 -0.01034 1.85440 A43 1.90388 -0.00051 0.00000 -0.00918 -0.00989 1.89399 A44 2.35185 0.00001 0.00000 0.00200 0.00226 2.35411 A45 2.02743 0.00050 0.00000 0.00730 0.00756 2.03499 A46 1.90354 -0.00031 0.00000 -0.00505 -0.00560 1.89794 A47 2.35262 -0.00004 0.00000 -0.00276 -0.00249 2.35013 A48 2.02693 0.00035 0.00000 0.00790 0.00817 2.03510 A49 1.88310 0.00051 0.00000 0.00883 0.00866 1.89176 D1 -1.16130 -0.00015 0.00000 0.02243 0.02262 -1.13868 D2 -2.95923 -0.00004 0.00000 0.01798 0.01792 -2.94131 D3 0.61061 -0.00010 0.00000 -0.00603 -0.00617 0.60444 D4 1.81934 -0.00018 0.00000 -0.00593 -0.00566 1.81368 D5 0.02141 -0.00007 0.00000 -0.01039 -0.01036 0.01105 D6 -2.69193 -0.00014 0.00000 -0.03440 -0.03446 -2.72639 D7 0.03769 -0.00009 0.00000 -0.03691 -0.03682 0.00087 D8 3.01521 -0.00010 0.00000 -0.05328 -0.05316 2.96205 D9 -2.94382 -0.00003 0.00000 -0.00803 -0.00791 -2.95174 D10 0.03369 -0.00004 0.00000 -0.02440 -0.02425 0.00944 D11 -3.10526 0.00031 0.00000 -0.00118 -0.00122 -3.10648 D12 0.94397 0.00047 0.00000 0.00488 0.00511 0.94908 D13 -0.99441 0.00028 0.00000 -0.00111 -0.00089 -0.99530 D14 -0.97458 -0.00012 0.00000 -0.01445 -0.01435 -0.98893 D15 3.07465 0.00004 0.00000 -0.00839 -0.00803 3.06662 D16 1.13627 -0.00016 0.00000 -0.01438 -0.01403 1.12224 D17 1.08688 -0.00004 0.00000 -0.02149 -0.02043 1.06645 D18 -1.14708 0.00011 0.00000 -0.01543 -0.01411 -1.16118 D19 -3.08546 -0.00008 0.00000 -0.02142 -0.02011 -3.10556 D20 -0.71670 -0.00005 0.00000 0.10303 0.10340 -0.61330 D21 -2.88697 0.00002 0.00000 0.11522 0.11564 -2.77133 D22 1.37234 0.00013 0.00000 0.12613 0.12614 1.49848 D23 1.05607 0.00026 0.00000 0.10126 0.10142 1.15749 D24 -1.11420 0.00033 0.00000 0.11345 0.11366 -1.00054 D25 -3.13808 0.00045 0.00000 0.12436 0.12416 -3.01392 D26 2.83692 0.00003 0.00000 0.08409 0.08423 2.92115 D27 0.66664 0.00010 0.00000 0.09627 0.09648 0.76312 D28 -1.35723 0.00021 0.00000 0.10719 0.10698 -1.25026 D29 1.14007 0.00030 0.00000 0.02531 0.02502 1.16509 D30 -1.83729 0.00038 0.00000 0.04299 0.04281 -1.79447 D31 2.96084 -0.00011 0.00000 -0.00702 -0.00711 2.95372 D32 -0.01651 -0.00003 0.00000 0.01066 0.01068 -0.00584 D33 -0.56061 0.00010 0.00000 -0.01346 -0.01310 -0.57371 D34 2.74523 0.00018 0.00000 0.00421 0.00469 2.74992 D35 -1.06422 0.00032 0.00000 0.00028 0.00004 -1.06417 D36 2.99472 0.00026 0.00000 -0.00286 -0.00280 2.99192 D37 0.89158 0.00040 0.00000 -0.00051 -0.00072 0.89086 D38 3.10163 -0.00015 0.00000 -0.00877 -0.00938 3.09225 D39 0.87738 -0.00021 0.00000 -0.01191 -0.01222 0.86516 D40 -1.22576 -0.00007 0.00000 -0.00956 -0.01015 -1.23591 D41 1.05951 -0.00020 0.00000 -0.01134 -0.01251 1.04700 D42 -1.16474 -0.00026 0.00000 -0.01448 -0.01535 -1.18009 D43 3.01530 -0.00012 0.00000 -0.01213 -0.01327 3.00203 D44 2.55260 -0.00002 0.00000 0.12178 0.12125 2.67385 D45 -1.71437 0.00005 0.00000 0.12154 0.12153 -1.59285 D46 0.40443 0.00000 0.00000 0.11177 0.11132 0.51574 D47 0.82024 0.00025 0.00000 0.11078 0.11047 0.93071 D48 2.83645 0.00032 0.00000 0.11054 0.11075 2.94720 D49 -1.32794 0.00027 0.00000 0.10077 0.10054 -1.22740 D50 -0.95639 0.00032 0.00000 0.11965 0.11938 -0.83701 D51 1.05982 0.00039 0.00000 0.11940 0.11966 1.17948 D52 -3.10457 0.00034 0.00000 0.10964 0.10945 -2.99512 D53 0.07138 0.00029 0.00000 0.00069 0.00071 0.07209 D54 1.81124 0.00013 0.00000 0.02586 0.02549 1.83673 D55 -1.82842 0.00017 0.00000 0.01247 0.01225 -1.81617 D56 -1.73341 0.00036 0.00000 0.02483 0.02524 -1.70817 D57 0.00645 0.00020 0.00000 0.05001 0.05002 0.05647 D58 2.64998 0.00024 0.00000 0.03661 0.03678 2.68675 D59 1.90298 0.00029 0.00000 0.00871 0.00906 1.91204 D60 -2.64035 0.00013 0.00000 0.03388 0.03384 -2.60651 D61 0.00317 0.00017 0.00000 0.02049 0.02060 0.02377 D62 1.96772 -0.00028 0.00000 -0.05729 -0.05717 1.91055 D63 -1.16687 -0.00038 0.00000 -0.08008 -0.08012 -1.24699 D64 -2.67608 -0.00023 0.00000 -0.05720 -0.05685 -2.73294 D65 0.47251 -0.00033 0.00000 -0.08000 -0.07980 0.39271 D66 0.00158 -0.00021 0.00000 -0.04175 -0.04162 -0.04005 D67 -3.13301 -0.00030 0.00000 -0.06455 -0.06457 3.08560 D68 -1.95163 0.00004 0.00000 -0.00621 -0.00609 -1.95772 D69 1.20629 0.00000 0.00000 -0.01429 -0.01420 1.19208 D70 -0.00695 -0.00007 0.00000 0.00708 0.00712 0.00017 D71 -3.13222 -0.00012 0.00000 -0.00100 -0.00099 -3.13321 D72 2.67358 0.00004 0.00000 -0.00544 -0.00558 2.66800 D73 -0.45169 0.00000 0.00000 -0.01353 -0.01369 -0.46538 D74 0.20819 -0.00044 0.00000 -0.15162 -0.15183 0.05636 D75 2.38387 -0.00041 0.00000 -0.16572 -0.16597 2.21789 D76 -1.85950 -0.00055 0.00000 -0.18017 -0.17991 -2.03941 D77 -1.94059 -0.00040 0.00000 -0.16227 -0.16223 -2.10281 D78 0.23509 -0.00037 0.00000 -0.17637 -0.17637 0.05872 D79 2.27491 -0.00051 0.00000 -0.19082 -0.19031 2.08460 D80 2.31779 -0.00047 0.00000 -0.16755 -0.16807 2.14973 D81 -1.78972 -0.00043 0.00000 -0.18166 -0.18221 -1.97193 D82 0.25010 -0.00057 0.00000 -0.19610 -0.19615 0.05395 D83 -0.00593 0.00016 0.00000 0.04606 0.04610 0.04017 D84 3.13012 0.00023 0.00000 0.06409 0.06428 -3.08879 D85 0.00792 -0.00005 0.00000 -0.03323 -0.03337 -0.02545 D86 3.13661 -0.00002 0.00000 -0.02692 -0.02700 3.10961 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.269617 0.001800 NO RMS Displacement 0.054092 0.001200 NO Predicted change in Energy=-2.858592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911918 0.659962 1.435436 2 6 0 -1.322471 1.332782 0.298151 3 6 0 -1.341743 -1.377315 0.233311 4 6 0 -0.918642 -0.735482 1.412568 5 1 0 -0.426165 1.200817 2.259850 6 1 0 -0.442588 -1.304646 2.229129 7 6 0 0.277841 0.687784 -1.005327 8 1 0 -0.149532 1.302330 -1.800175 9 6 0 0.313868 -0.722197 -0.977067 10 1 0 -0.034678 -1.391648 -1.765502 11 1 0 -1.197663 -2.464277 0.105444 12 1 0 -1.150519 2.416861 0.216771 13 6 0 -2.391420 -0.754098 -0.617692 14 1 0 -2.270404 -1.085936 -1.682610 15 1 0 -3.387862 -1.149095 -0.272759 16 6 0 -2.405769 0.763269 -0.546372 17 1 0 -2.353573 1.192136 -1.582260 18 1 0 -3.386596 1.103292 -0.114100 19 6 0 1.429050 1.175095 -0.205041 20 6 0 1.470351 -1.109722 -0.130001 21 8 0 2.104564 0.060074 0.332956 22 8 0 1.893218 2.274228 0.056587 23 8 0 1.959381 -2.171852 0.220372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383711 0.000000 3 C 2.404236 2.710941 0.000000 4 C 1.395648 2.383845 1.407697 0.000000 5 H 1.099153 2.160796 3.404689 2.170179 0.000000 6 H 2.170231 3.385099 2.190217 1.103334 2.505705 7 C 2.715442 2.162424 2.902052 3.050160 3.379380 8 H 3.385712 2.404097 3.568883 3.881484 4.070704 9 C 3.038599 2.920056 2.152961 2.688794 3.837091 10 H 3.901878 3.652341 2.388278 3.363342 4.803915 11 H 3.407551 3.803994 1.103900 2.185214 4.320833 12 H 2.151458 1.100645 3.799028 3.379492 2.485482 13 C 2.898936 2.517239 1.488095 2.508262 3.995519 14 H 3.823069 3.266832 2.148968 3.395616 4.916650 15 H 3.510117 3.278947 2.120093 3.018021 4.550588 16 C 2.483914 1.486977 2.514390 2.880147 3.461959 17 H 3.386454 2.149163 3.304871 3.839757 4.298463 18 H 2.953242 2.117364 3.233501 3.435492 3.795958 19 C 2.904592 2.801595 3.792656 3.431999 3.085153 20 C 3.355231 3.734835 2.848065 2.868251 3.827108 21 O 3.267184 3.655895 3.735378 3.307302 3.379172 22 O 3.517935 3.359364 4.881595 4.336311 3.374332 23 O 4.211877 4.801985 3.395419 3.430380 4.607081 6 7 8 9 10 6 H 0.000000 7 C 3.866588 0.000000 8 H 4.808065 1.091832 0.000000 9 C 3.345319 1.410725 2.234045 0.000000 10 H 4.016346 2.235972 2.696648 1.091457 0.000000 11 H 2.534743 3.653274 4.349401 2.547822 2.450205 12 H 4.289565 2.554103 2.512414 3.663791 4.436130 13 C 3.493628 3.058470 3.263927 2.729240 2.697808 14 H 4.323245 3.177790 3.196206 2.703435 2.258053 15 H 3.867594 4.165112 4.339270 3.792242 3.678444 16 C 3.979165 2.723619 2.636895 3.128664 3.428122 17 H 4.940898 2.740723 2.217527 3.338589 3.476606 18 H 4.467222 3.794078 3.655276 4.215514 4.493018 19 C 3.946812 1.484322 2.247790 2.332246 3.341513 20 C 3.043489 2.327940 3.351342 1.484974 2.240415 21 O 3.456287 2.349881 3.342813 2.352595 3.329772 22 O 4.794191 2.500782 2.926598 3.541377 4.524979 23 O 3.249093 3.536585 4.538729 2.498614 2.920391 11 12 13 14 15 11 H 0.000000 12 H 4.882635 0.000000 13 C 2.207418 3.505873 0.000000 14 H 2.499546 4.139007 1.121967 0.000000 15 H 2.582578 4.238088 1.126010 1.800105 0.000000 16 C 3.507340 2.211879 1.519110 2.174608 2.167142 17 H 4.189729 2.486726 2.172476 2.281797 2.875049 18 H 4.191322 2.614380 2.166536 2.915275 2.257969 19 C 4.499006 2.893801 4.299774 4.580549 5.348746 20 C 3.001426 4.407493 3.908655 4.050236 4.860470 21 O 4.162790 4.020387 4.666957 4.951383 5.656477 22 O 5.657682 3.051285 5.289947 5.625945 6.302176 23 O 3.172641 5.543264 4.652080 4.763574 5.466463 16 17 18 19 20 16 C 0.000000 17 H 1.122371 0.000000 18 H 1.124498 1.797366 0.000000 19 C 3.871943 4.025576 4.817039 0.000000 20 C 4.325016 4.693613 5.337379 2.286422 0.000000 21 O 4.648743 4.982430 5.607228 1.410330 1.408893 22 O 4.596504 4.678887 5.410791 1.221472 3.415369 23 O 5.315766 5.759121 6.278368 3.415301 1.220669 21 22 23 21 O 0.000000 22 O 2.241322 0.000000 23 O 2.239475 4.449588 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 -0.824267 0.628848 1.466294 2 6 0 -1.262663 1.342661 0.364960 3 6 0 -1.340696 -1.363466 0.223579 4 6 0 -0.860860 -0.764924 1.403883 5 1 0 -0.297106 1.135636 2.286907 6 1 0 -0.366769 -1.367041 2.185340 7 6 0 0.274405 0.704697 -1.015800 8 1 0 -0.169299 1.350572 -1.776108 9 6 0 0.282120 -0.705944 -1.029167 10 1 0 -0.109298 -1.345006 -1.822684 11 1 0 -1.224102 -2.448845 0.059404 12 1 0 -1.071338 2.425058 0.308125 13 6 0 -2.408044 -0.695009 -0.569113 14 1 0 -2.333564 -0.997829 -1.646871 15 1 0 -3.398998 -1.080217 -0.198271 16 6 0 -2.388171 0.819605 -0.454029 17 1 0 -2.365548 1.277522 -1.478488 18 1 0 -3.344993 1.166092 0.024441 19 6 0 1.464410 1.145559 -0.245904 20 6 0 1.460934 -1.140845 -0.237708 21 8 0 2.136088 0.002153 0.234204 22 8 0 1.960731 2.227189 0.029298 23 8 0 1.940432 -2.222221 0.063526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564944 0.8615456 0.6522716 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 468.9357829547 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.006339 -0.000634 0.013941 Ang= -1.76 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) = -0.507894638985E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004520788 -0.007304949 0.007480230 2 6 -0.001954326 0.006542896 -0.008134106 3 6 0.007896478 0.005267902 0.011234365 4 6 -0.003312387 -0.008629734 -0.008937950 5 1 0.000163296 0.000169555 0.001831003 6 1 -0.001795982 0.000128599 -0.002046837 7 6 -0.002960861 -0.000005925 -0.001401608 8 1 0.000256641 0.000286512 -0.001003109 9 6 -0.004152310 0.001184982 -0.001111766 10 1 -0.000986005 -0.000364679 -0.001361032 11 1 0.000038598 0.001391067 0.001782633 12 1 -0.000442267 0.001881743 -0.000979923 13 6 -0.000907289 -0.001710310 0.000858347 14 1 0.000148643 -0.000394129 -0.000492845 15 1 -0.000234429 -0.000088355 0.000037941 16 6 -0.002041464 0.002018120 -0.003284019 17 1 0.000011338 0.000360431 -0.000427980 18 1 -0.001086487 0.000399022 0.000705471 19 6 0.001339721 -0.000834091 0.001139557 20 6 0.001465786 0.000902565 0.001597981 21 8 0.003977148 0.000567664 0.001634740 22 8 -0.000579578 -0.002718818 0.000435540 23 8 0.000634948 0.000949934 0.000443366 ------------------------------------------------------------------- Cartesian Forces: Max 0.011234365 RMS 0.003282038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013063572 RMS 0.001789674 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 4 5 6 8 11 21 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 --- -0.08561 -0.00018 0.00417 0.00760 0.00960 Eigenvalues --- 0.01539 0.01810 0.01979 0.02066 0.02239 Eigenvalues --- 0.02752 0.02861 0.03178 0.03700 0.03786 Eigenvalues --- 0.04146 0.04738 0.05071 0.05093 0.05369 Eigenvalues --- 0.06955 0.07093 0.07418 0.07497 0.08151 Eigenvalues --- 0.08543 0.08683 0.08761 0.09816 0.10786 Eigenvalues --- 0.11389 0.12899 0.13015 0.15055 0.15652 Eigenvalues --- 0.15722 0.20371 0.22647 0.24983 0.25224 Eigenvalues --- 0.29315 0.29604 0.31207 0.31277 0.31382 Eigenvalues --- 0.31421 0.31698 0.32248 0.33041 0.33237 Eigenvalues --- 0.33455 0.33520 0.33837 0.33902 0.33944 Eigenvalues --- 0.36453 0.43527 0.46217 0.48661 0.54837 Eigenvalues --- 0.58589 0.95153 1.02273 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D65 1 0.54628 0.53461 -0.14952 0.14824 -0.14545 R1 R13 D3 D6 R7 1 -0.14057 -0.14016 -0.13733 -0.13045 -0.12567 RFO step: Lambda0=1.683857726D-05 Lambda=-2.07167771D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10598605 RMS(Int)= 0.00457145 Iteration 2 RMS(Cart)= 0.00664032 RMS(Int)= 0.00141579 Iteration 3 RMS(Cart)= 0.00001900 RMS(Int)= 0.00141573 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.01166 0.00000 0.02822 0.02873 2.64356 R2 2.63739 0.00074 0.00000 -0.00104 -0.00013 2.63726 R3 2.07710 0.00153 0.00000 0.00418 0.00418 2.08128 R4 4.08639 -0.00041 0.00000 -0.02785 -0.02824 4.05814 R5 2.07992 0.00186 0.00000 0.00586 0.00586 2.08577 R6 2.80998 0.00196 0.00000 0.00963 0.00954 2.81952 R7 2.66016 -0.01306 0.00000 -0.05401 -0.05366 2.60650 R8 4.06851 -0.00039 0.00000 0.06014 0.05982 4.12832 R9 2.08607 -0.00157 0.00000 -0.00730 -0.00730 2.07877 R10 2.81209 0.00283 0.00000 0.00184 0.00214 2.81423 R11 2.08500 -0.00236 0.00000 -0.00949 -0.00949 2.07550 R12 2.06326 0.00079 0.00000 0.00556 0.00556 2.06882 R13 2.66588 -0.00064 0.00000 -0.00493 -0.00663 2.65925 R14 2.80496 0.00311 0.00000 0.01890 0.01875 2.82371 R15 2.06255 0.00152 0.00000 0.00366 0.00366 2.06622 R16 2.80619 0.00459 0.00000 0.01310 0.01292 2.81912 R17 2.12021 0.00060 0.00000 0.00078 0.00078 2.12099 R18 2.12785 0.00025 0.00000 0.00341 0.00341 2.13126 R19 2.87070 0.00280 0.00000 0.01655 0.01681 2.88751 R20 2.12097 0.00053 0.00000 0.00369 0.00369 2.12467 R21 2.12499 0.00134 0.00000 0.00487 0.00487 2.12987 R22 2.66514 -0.00033 0.00000 -0.00602 -0.00556 2.65958 R23 2.30825 -0.00257 0.00000 -0.00651 -0.00651 2.30173 R24 2.66242 -0.00024 0.00000 0.00103 0.00148 2.66390 R25 2.30673 -0.00044 0.00000 -0.00168 -0.00168 2.30505 A1 2.06153 -0.00151 0.00000 0.00549 0.00435 2.06588 A2 2.10404 0.00157 0.00000 0.00375 0.00426 2.10829 A3 2.10182 -0.00005 0.00000 -0.00622 -0.00580 2.09602 A4 1.70200 -0.00168 0.00000 -0.02302 -0.02345 1.67855 A5 2.08672 0.00181 0.00000 0.01037 0.01054 2.09727 A6 2.09062 -0.00142 0.00000 0.00777 0.00707 2.09769 A7 1.70480 0.00028 0.00000 0.00500 0.00708 1.71187 A8 1.65345 0.00108 0.00000 0.00931 0.00713 1.66057 A9 2.03651 -0.00026 0.00000 -0.01457 -0.01381 2.02270 A10 1.67206 0.00139 0.00000 0.02877 0.02768 1.69974 A11 2.10221 -0.00204 0.00000 -0.00726 -0.00681 2.09540 A12 2.09455 0.00177 0.00000 -0.00537 -0.00608 2.08846 A13 1.70533 0.00053 0.00000 -0.02123 -0.01921 1.68612 A14 1.66443 -0.00123 0.00000 -0.01575 -0.01699 1.64744 A15 2.02439 0.00002 0.00000 0.01523 0.01569 2.04008 A16 2.06128 0.00225 0.00000 0.00357 0.00234 2.06362 A17 2.09622 0.00008 0.00000 0.00411 0.00463 2.10085 A18 2.11118 -0.00230 0.00000 -0.00670 -0.00609 2.10509 A19 1.55206 -0.00056 0.00000 -0.01585 -0.01327 1.53878 A20 1.88067 -0.00026 0.00000 -0.00929 -0.01530 1.86538 A21 1.72242 0.00118 0.00000 0.06613 0.06895 1.79138 A22 2.19832 0.00091 0.00000 0.00412 0.00411 2.20243 A23 2.10749 0.00063 0.00000 -0.00813 -0.00894 2.09855 A24 1.87290 -0.00159 0.00000 -0.01277 -0.01224 1.86066 A25 1.87104 0.00100 0.00000 0.01968 0.01328 1.88432 A26 1.54470 0.00020 0.00000 0.01403 0.01657 1.56127 A27 1.77092 -0.00068 0.00000 -0.07564 -0.07249 1.69843 A28 2.20236 -0.00028 0.00000 -0.00267 -0.00269 2.19967 A29 1.86726 -0.00067 0.00000 0.00072 0.00091 1.86817 A30 2.09520 0.00070 0.00000 0.02063 0.02016 2.11535 A31 1.92074 -0.00031 0.00000 0.00346 0.00484 1.92558 A32 1.87771 -0.00083 0.00000 -0.00781 -0.00687 1.87084 A33 1.98028 0.00165 0.00000 0.00182 -0.00204 1.97824 A34 1.85715 0.00023 0.00000 0.00015 -0.00041 1.85673 A35 1.91878 -0.00073 0.00000 0.00620 0.00648 1.92526 A36 1.90461 -0.00010 0.00000 -0.00435 -0.00237 1.90224 A37 1.98487 -0.00285 0.00000 -0.00278 -0.00652 1.97835 A38 1.92192 0.00045 0.00000 -0.00455 -0.00346 1.91847 A39 1.87686 0.00112 0.00000 0.00241 0.00362 1.88048 A40 1.91548 0.00148 0.00000 0.00742 0.00770 1.92318 A41 1.90532 0.00035 0.00000 -0.00359 -0.00162 1.90369 A42 1.85440 -0.00041 0.00000 0.00119 0.00063 1.85502 A43 1.89399 0.00304 0.00000 0.01883 0.01789 1.91188 A44 2.35411 -0.00037 0.00000 -0.00443 -0.00467 2.34944 A45 2.03499 -0.00267 0.00000 -0.01510 -0.01517 2.01982 A46 1.89794 0.00180 0.00000 0.01069 0.01009 1.90803 A47 2.35013 0.00042 0.00000 0.00516 0.00545 2.35557 A48 2.03510 -0.00222 0.00000 -0.01580 -0.01551 2.01958 A49 1.89176 -0.00256 0.00000 -0.01605 -0.01594 1.87582 D1 -1.13868 0.00023 0.00000 -0.02777 -0.02557 -1.16425 D2 -2.94131 0.00045 0.00000 -0.02234 -0.02216 -2.96347 D3 0.60444 0.00016 0.00000 -0.02892 -0.02984 0.57460 D4 1.81368 0.00027 0.00000 -0.01053 -0.00869 1.80499 D5 0.01105 0.00048 0.00000 -0.00510 -0.00528 0.00576 D6 -2.72639 0.00019 0.00000 -0.01167 -0.01297 -2.73935 D7 0.00087 0.00014 0.00000 -0.02041 -0.02047 -0.01960 D8 2.96205 0.00006 0.00000 -0.01510 -0.01555 2.94650 D9 -2.95174 -0.00007 0.00000 -0.03876 -0.03835 -2.99008 D10 0.00944 -0.00015 0.00000 -0.03344 -0.03342 -0.02398 D11 -3.10648 -0.00127 0.00000 0.13480 0.13435 -2.97212 D12 0.94908 -0.00197 0.00000 0.13863 0.13809 1.08717 D13 -0.99530 -0.00064 0.00000 0.12852 0.12821 -0.86709 D14 -0.98893 0.00027 0.00000 0.14125 0.14132 -0.84762 D15 3.06662 -0.00043 0.00000 0.14508 0.14506 -3.07150 D16 1.12224 0.00090 0.00000 0.13497 0.13518 1.25742 D17 1.06645 0.00027 0.00000 0.12899 0.12981 1.19626 D18 -1.16118 -0.00044 0.00000 0.13283 0.13356 -1.02763 D19 -3.10556 0.00089 0.00000 0.12272 0.12367 -2.98189 D20 -0.61330 0.00140 0.00000 0.13118 0.13055 -0.48275 D21 -2.77133 0.00119 0.00000 0.12696 0.12785 -2.64348 D22 1.49848 0.00082 0.00000 0.12659 0.12691 1.62540 D23 1.15749 -0.00020 0.00000 0.11141 0.10879 1.26628 D24 -1.00054 -0.00041 0.00000 0.10719 0.10609 -0.89445 D25 -3.01392 -0.00078 0.00000 0.10682 0.10515 -2.90876 D26 2.92115 0.00064 0.00000 0.11933 0.11792 3.03907 D27 0.76312 0.00043 0.00000 0.11512 0.11523 0.87835 D28 -1.25026 0.00006 0.00000 0.11474 0.11429 -1.13597 D29 1.16509 -0.00071 0.00000 -0.03027 -0.03218 1.13291 D30 -1.79447 -0.00090 0.00000 -0.03681 -0.03828 -1.83275 D31 2.95372 0.00030 0.00000 -0.03912 -0.03936 2.91436 D32 -0.00584 0.00012 0.00000 -0.04566 -0.04546 -0.05130 D33 -0.57371 -0.00046 0.00000 -0.02808 -0.02759 -0.60130 D34 2.74992 -0.00064 0.00000 -0.03462 -0.03369 2.71622 D35 -1.06417 -0.00113 0.00000 0.14758 0.14819 -0.91598 D36 2.99192 -0.00111 0.00000 0.14119 0.14169 3.13362 D37 0.89086 -0.00181 0.00000 0.12368 0.12384 1.01469 D38 3.09225 0.00056 0.00000 0.15298 0.15325 -3.03769 D39 0.86516 0.00058 0.00000 0.14658 0.14675 1.01191 D40 -1.23591 -0.00012 0.00000 0.12908 0.12889 -1.10701 D41 1.04700 0.00070 0.00000 0.14426 0.14349 1.19049 D42 -1.18009 0.00071 0.00000 0.13786 0.13699 -1.04310 D43 3.00203 0.00002 0.00000 0.12036 0.11914 3.12117 D44 2.67385 0.00125 0.00000 0.13610 0.13523 2.80908 D45 -1.59285 0.00090 0.00000 0.13376 0.13344 -1.45941 D46 0.51574 0.00124 0.00000 0.12400 0.12448 0.64022 D47 0.93071 0.00002 0.00000 0.11295 0.11422 1.04494 D48 2.94720 -0.00033 0.00000 0.11060 0.11244 3.05964 D49 -1.22740 0.00001 0.00000 0.10085 0.10347 -1.12392 D50 -0.83701 0.00006 0.00000 0.14210 0.14201 -0.69500 D51 1.17948 -0.00029 0.00000 0.13976 0.14022 1.31970 D52 -2.99512 0.00005 0.00000 0.13000 0.13126 -2.86386 D53 0.07209 -0.00159 0.00000 -0.17552 -0.17512 -0.10302 D54 1.83673 -0.00065 0.00000 -0.14234 -0.14360 1.69313 D55 -1.81617 -0.00096 0.00000 -0.09875 -0.09931 -1.91548 D56 -1.70817 -0.00107 0.00000 -0.14897 -0.14718 -1.85535 D57 0.05647 -0.00012 0.00000 -0.11578 -0.11567 -0.05920 D58 2.68675 -0.00044 0.00000 -0.07219 -0.07137 2.61538 D59 1.91204 -0.00102 0.00000 -0.11011 -0.10892 1.80312 D60 -2.60651 -0.00008 0.00000 -0.07692 -0.07740 -2.68392 D61 0.02377 -0.00040 0.00000 -0.03334 -0.03311 -0.00933 D62 1.91055 0.00011 0.00000 0.04880 0.04458 1.95513 D63 -1.24699 0.00008 0.00000 -0.00990 -0.01355 -1.26054 D64 -2.73294 0.00029 0.00000 0.06865 0.06855 -2.66439 D65 0.39271 0.00025 0.00000 0.00996 0.01042 0.40313 D66 -0.04005 0.00039 0.00000 0.03636 0.03741 -0.00263 D67 3.08560 0.00035 0.00000 -0.02234 -0.02072 3.06488 D68 -1.95772 -0.00043 0.00000 0.02821 0.03228 -1.92544 D69 1.19208 -0.00020 0.00000 0.01957 0.02271 1.21480 D70 0.00017 0.00016 0.00000 0.01892 0.01833 0.01850 D71 -3.13321 0.00040 0.00000 0.01027 0.00876 -3.12445 D72 2.66800 -0.00043 0.00000 0.05163 0.05241 2.72040 D73 -0.46538 -0.00020 0.00000 0.04298 0.04284 -0.42255 D74 0.05636 0.00046 0.00000 -0.15610 -0.15574 -0.09938 D75 2.21789 0.00012 0.00000 -0.15838 -0.15912 2.05877 D76 -2.03941 0.00066 0.00000 -0.15481 -0.15495 -2.19436 D77 -2.10281 0.00023 0.00000 -0.16670 -0.16560 -2.26841 D78 0.05872 -0.00012 0.00000 -0.16897 -0.16897 -0.11026 D79 2.08460 0.00042 0.00000 -0.16540 -0.16480 1.91980 D80 2.14973 0.00041 0.00000 -0.16788 -0.16740 1.98233 D81 -1.97193 0.00006 0.00000 -0.17016 -0.17078 -2.14271 D82 0.05395 0.00061 0.00000 -0.16659 -0.16660 -0.11265 D83 0.04017 -0.00032 0.00000 -0.02459 -0.02601 0.01416 D84 -3.08879 -0.00030 0.00000 0.02188 0.01988 -3.06892 D85 -0.02545 0.00013 0.00000 0.00421 0.00545 -0.02000 D86 3.10961 -0.00004 0.00000 0.01117 0.01305 3.12266 Item Value Threshold Converged? Maximum Force 0.013064 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.385522 0.001800 NO RMS Displacement 0.105713 0.001200 NO Predicted change in Energy=-1.921267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945323 0.696798 1.421992 2 6 0 -1.370207 1.346374 0.258170 3 6 0 -1.298630 -1.365483 0.284577 4 6 0 -0.899630 -0.698029 1.423778 5 1 0 -0.502673 1.264895 2.255260 6 1 0 -0.403544 -1.236312 2.242579 7 6 0 0.304356 0.766154 -0.954613 8 1 0 -0.053029 1.463138 -1.719479 9 6 0 0.283063 -0.638576 -1.035418 10 1 0 -0.141045 -1.229498 -1.851786 11 1 0 -1.078308 -2.436914 0.168053 12 1 0 -1.259925 2.440363 0.161864 13 6 0 -2.403723 -0.810967 -0.545531 14 1 0 -2.375609 -1.252164 -1.577174 15 1 0 -3.373127 -1.151267 -0.080331 16 6 0 -2.397209 0.715159 -0.621019 17 1 0 -2.249823 1.050475 -1.684009 18 1 0 -3.406517 1.103910 -0.304044 19 6 0 1.471650 1.126815 -0.094314 20 6 0 1.440505 -1.139836 -0.238817 21 8 0 2.125469 -0.045807 0.327847 22 8 0 1.991015 2.174124 0.247722 23 8 0 1.898992 -2.240985 0.016363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398912 0.000000 3 C 2.381500 2.712930 0.000000 4 C 1.395577 2.399931 1.379303 0.000000 5 H 1.101366 2.178904 3.381720 2.168411 0.000000 6 H 2.168825 3.397437 2.156766 1.098310 2.503202 7 C 2.686030 2.147478 2.940925 3.041408 3.347137 8 H 3.354445 2.379010 3.683593 3.907357 4.005000 9 C 3.054672 2.889066 2.184614 2.729459 3.881900 10 H 3.882666 3.549348 2.433627 3.404002 4.818775 11 H 3.377899 3.795601 1.100038 2.152322 4.288493 12 H 2.174147 1.103743 3.808021 3.401727 2.517432 13 C 2.876010 2.523532 1.489227 2.480570 3.970847 14 H 3.852164 3.336424 2.153797 3.389881 4.952880 15 H 3.400964 3.219392 2.117211 2.930180 4.419540 16 C 2.506432 1.492025 2.521121 2.901903 3.487758 17 H 3.387336 2.152520 3.258366 3.812955 4.314667 18 H 3.033548 2.126366 3.299630 3.537914 3.874050 19 C 2.885456 2.872038 3.745606 3.355239 3.072054 20 C 3.438558 3.785279 2.797807 2.904419 3.972290 21 O 3.343408 3.763346 3.669860 3.282938 3.512832 22 O 3.490484 3.461660 4.832385 4.241250 3.327971 23 O 4.323944 4.859556 3.326144 3.491965 4.803317 6 7 8 9 10 6 H 0.000000 7 C 3.838363 0.000000 8 H 4.807056 1.094774 0.000000 9 C 3.402056 1.407214 2.235643 0.000000 10 H 4.102777 2.232919 2.697321 1.093395 0.000000 11 H 2.490063 3.664940 4.452457 2.556500 2.532995 12 H 4.310534 2.548818 2.439471 3.646116 4.332961 13 C 3.457628 3.160436 3.474978 2.736518 2.645974 14 H 4.298815 3.412243 3.575960 2.781821 2.251488 15 H 3.771150 4.238486 4.532657 3.813499 3.686533 16 C 3.997891 2.722561 2.694674 3.031202 3.222848 17 H 4.904715 2.671458 2.235499 3.112728 3.110203 18 H 4.580368 3.782578 3.657647 4.145379 4.301581 19 C 3.815991 1.494244 2.253646 2.327020 3.352865 20 C 3.093081 2.331522 3.346412 1.491813 2.260755 21 O 3.388127 2.370745 3.348777 2.367345 3.359912 22 O 4.620004 2.504557 2.924636 3.531973 4.531916 23 O 3.356647 3.539569 4.532556 2.507027 2.945308 11 12 13 14 15 11 H 0.000000 12 H 4.880661 0.000000 13 C 2.215768 3.518498 0.000000 14 H 2.476376 4.231283 1.122378 0.000000 15 H 2.642116 4.174217 1.127812 1.801600 0.000000 16 C 3.506807 2.209672 1.528006 2.187477 2.174467 17 H 4.118793 2.513749 2.187415 2.308545 2.946398 18 H 4.263902 2.571193 2.175009 2.869619 2.266492 19 C 4.389907 3.041799 4.356273 4.760233 5.353664 20 C 2.862233 4.502299 3.870442 4.045559 4.816255 21 O 4.000889 4.203508 4.675664 5.034292 5.623452 22 O 5.539744 3.262954 5.371568 5.842697 6.319800 23 O 2.987594 5.649332 4.568811 4.667906 5.384429 16 17 18 19 20 16 C 0.000000 17 H 1.124325 0.000000 18 H 1.127077 1.801416 0.000000 19 C 3.926187 4.047508 4.882727 0.000000 20 C 4.279618 4.528196 5.341561 2.271465 0.000000 21 O 4.683378 4.938884 5.685420 1.407388 1.409674 22 O 4.705295 4.793629 5.530204 1.218026 3.394424 23 O 5.253797 5.562162 6.280080 3.396608 1.219778 21 22 23 21 O 0.000000 22 O 2.225442 0.000000 23 O 2.228704 4.422125 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 -0.868431 0.777972 1.403844 2 6 0 -1.325371 1.384764 0.229124 3 6 0 -1.289450 -1.324404 0.367360 4 6 0 -0.841501 -0.616096 1.462858 5 1 0 -0.389009 1.373620 2.196540 6 1 0 -0.324098 -1.127144 2.285907 7 6 0 0.297338 0.729554 -1.015535 8 1 0 -0.077420 1.399322 -1.796238 9 6 0 0.254279 -0.676849 -1.036246 10 1 0 -0.206325 -1.294872 -1.811748 11 1 0 -1.087837 -2.402932 0.288538 12 1 0 -1.203830 2.472019 0.083001 13 6 0 -2.415604 -0.788510 -0.446514 14 1 0 -2.429896 -1.272682 -1.458988 15 1 0 -3.372468 -1.094606 0.066007 16 6 0 -2.391199 0.732877 -0.586469 17 1 0 -2.276950 1.021367 -1.667130 18 1 0 -3.383351 1.149537 -0.251309 19 6 0 1.499045 1.108267 -0.212267 20 6 0 1.432279 -1.161718 -0.259892 21 8 0 2.151510 -0.055383 0.236005 22 8 0 2.044232 2.161042 0.067059 23 8 0 1.884617 -2.258005 0.025417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625476 0.8540893 0.6501505 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 468.5721663664 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.020705 0.000684 0.003590 Ang= 2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506334222568E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002300185 0.008398372 -0.004057345 2 6 0.000722094 -0.002517169 0.006128604 3 6 -0.004366615 -0.006413400 -0.011567649 4 6 0.004135575 0.004226203 0.008897218 5 1 -0.000360367 0.000280633 -0.000778472 6 1 0.001056555 -0.000456423 0.002152615 7 6 0.002007744 -0.001707950 0.000832780 8 1 0.000360099 -0.000396002 0.000849817 9 6 0.004358290 0.000080961 0.001008552 10 1 0.000349885 -0.000118890 0.001448071 11 1 -0.000975163 -0.002187880 -0.000393118 12 1 0.000079604 -0.001124890 0.000776443 13 6 -0.001519953 0.002730959 -0.001214901 14 1 0.000252308 0.000979086 0.000185473 15 1 0.000644431 0.000433514 -0.000546686 16 6 0.000117941 -0.002360014 0.000416420 17 1 -0.000116936 -0.000904918 0.001110812 18 1 0.000948831 -0.000661260 0.000005968 19 6 0.000580872 -0.001380454 -0.005500572 20 6 -0.002408815 0.000304345 -0.000171058 21 8 -0.003947801 -0.000596259 -0.002097084 22 8 0.000254196 0.006166712 0.003051433 23 8 0.000127410 -0.002775275 -0.000537320 ------------------------------------------------------------------- Cartesian Forces: Max 0.011567649 RMS 0.003014016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013151648 RMS 0.001672490 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 13 14 19 20 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 --- -0.08351 0.00029 0.00194 0.00773 0.00902 Eigenvalues --- 0.01315 0.01812 0.01961 0.02068 0.02233 Eigenvalues --- 0.02695 0.02894 0.03192 0.03715 0.03804 Eigenvalues --- 0.04152 0.04690 0.05069 0.05086 0.05375 Eigenvalues --- 0.06959 0.07101 0.07379 0.07566 0.08125 Eigenvalues --- 0.08554 0.08631 0.08740 0.09796 0.10815 Eigenvalues --- 0.11338 0.12909 0.13042 0.15062 0.15662 Eigenvalues --- 0.15764 0.20342 0.22661 0.24942 0.25210 Eigenvalues --- 0.29537 0.29567 0.31206 0.31278 0.31382 Eigenvalues --- 0.31397 0.31751 0.32265 0.33116 0.33268 Eigenvalues --- 0.33463 0.33535 0.33841 0.33908 0.33945 Eigenvalues --- 0.36872 0.43505 0.46393 0.49137 0.54944 Eigenvalues --- 0.58695 0.95169 1.02348 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D3 R13 1 0.56275 0.51834 0.16024 -0.14297 -0.14149 R1 D60 D65 D6 D20 1 -0.13963 -0.13840 -0.13827 -0.13400 0.13166 RFO step: Lambda0=2.082253633D-05 Lambda=-1.51089280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02434921 RMS(Int)= 0.00031934 Iteration 2 RMS(Cart)= 0.00043116 RMS(Int)= 0.00010121 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64356 -0.00638 0.00000 -0.01170 -0.01168 2.63188 R2 2.63726 0.00336 0.00000 0.00517 0.00517 2.64243 R3 2.08128 -0.00059 0.00000 -0.00100 -0.00100 2.08028 R4 4.05814 0.00185 0.00000 0.02260 0.02257 4.08071 R5 2.08577 -0.00117 0.00000 -0.00261 -0.00261 2.08317 R6 2.81952 0.00039 0.00000 -0.00161 -0.00161 2.81790 R7 2.60650 0.01315 0.00000 0.02968 0.02967 2.63617 R8 4.12832 0.00040 0.00000 -0.03405 -0.03406 4.09426 R9 2.07877 0.00198 0.00000 0.00504 0.00504 2.08381 R10 2.81423 0.00014 0.00000 0.00310 0.00315 2.81738 R11 2.07550 0.00231 0.00000 0.00510 0.00510 2.08061 R12 2.06882 -0.00096 0.00000 -0.00309 -0.00309 2.06573 R13 2.65925 0.00078 0.00000 0.00283 0.00271 2.66196 R14 2.82371 -0.00267 0.00000 -0.00824 -0.00817 2.81554 R15 2.06622 -0.00115 0.00000 -0.00159 -0.00159 2.06462 R16 2.81912 -0.00393 0.00000 -0.00750 -0.00759 2.81152 R17 2.12099 -0.00055 0.00000 -0.00075 -0.00075 2.12024 R18 2.13126 -0.00091 0.00000 -0.00323 -0.00323 2.12802 R19 2.88751 -0.00326 0.00000 -0.01142 -0.01135 2.87616 R20 2.12467 -0.00134 0.00000 -0.00370 -0.00370 2.12096 R21 2.12987 -0.00108 0.00000 -0.00238 -0.00238 2.12749 R22 2.65958 0.00100 0.00000 0.00331 0.00340 2.66297 R23 2.30173 0.00627 0.00000 0.00596 0.00596 2.30770 R24 2.66390 0.00051 0.00000 0.00019 0.00017 2.66407 R25 2.30505 0.00244 0.00000 0.00243 0.00243 2.30747 A1 2.06588 0.00046 0.00000 -0.00315 -0.00319 2.06269 A2 2.10829 -0.00091 0.00000 -0.00230 -0.00229 2.10601 A3 2.09602 0.00048 0.00000 0.00539 0.00542 2.10144 A4 1.67855 0.00143 0.00000 0.00156 0.00162 1.68016 A5 2.09727 -0.00162 0.00000 -0.00370 -0.00372 2.09354 A6 2.09769 0.00141 0.00000 0.00152 0.00147 2.09916 A7 1.71187 0.00020 0.00000 0.00187 0.00194 1.71382 A8 1.66057 -0.00142 0.00000 -0.00245 -0.00262 1.65795 A9 2.02270 0.00012 0.00000 0.00181 0.00191 2.02461 A10 1.69974 -0.00084 0.00000 -0.00175 -0.00175 1.69799 A11 2.09540 0.00119 0.00000 -0.00066 -0.00070 2.09470 A12 2.08846 -0.00134 0.00000 -0.00069 -0.00080 2.08766 A13 1.68612 0.00025 0.00000 0.01525 0.01532 1.70144 A14 1.64744 0.00043 0.00000 0.00434 0.00430 1.65173 A15 2.04008 0.00021 0.00000 -0.00511 -0.00513 2.03495 A16 2.06362 -0.00236 0.00000 -0.00159 -0.00167 2.06196 A17 2.10085 0.00043 0.00000 0.00013 0.00016 2.10101 A18 2.10509 0.00195 0.00000 0.00229 0.00232 2.10741 A19 1.53878 0.00040 0.00000 0.00136 0.00147 1.54025 A20 1.86538 0.00036 0.00000 0.00549 0.00524 1.87062 A21 1.79138 -0.00123 0.00000 -0.01618 -0.01612 1.77526 A22 2.20243 -0.00083 0.00000 0.00028 0.00021 2.20264 A23 2.09855 -0.00076 0.00000 -0.00156 -0.00166 2.09689 A24 1.86066 0.00167 0.00000 0.00519 0.00535 1.86601 A25 1.88432 -0.00007 0.00000 -0.00177 -0.00207 1.88225 A26 1.56127 -0.00068 0.00000 -0.00838 -0.00828 1.55299 A27 1.69843 0.00014 0.00000 0.01520 0.01534 1.71377 A28 2.19967 -0.00012 0.00000 0.00002 0.00000 2.19967 A29 1.86817 0.00093 0.00000 0.00215 0.00216 1.87033 A30 2.11535 -0.00053 0.00000 -0.00385 -0.00383 2.11153 A31 1.92558 0.00021 0.00000 -0.00044 -0.00036 1.92523 A32 1.87084 0.00072 0.00000 0.00481 0.00486 1.87570 A33 1.97824 -0.00073 0.00000 0.00088 0.00065 1.97890 A34 1.85673 0.00003 0.00000 0.00125 0.00121 1.85795 A35 1.92526 0.00014 0.00000 -0.00549 -0.00547 1.91979 A36 1.90224 -0.00032 0.00000 -0.00067 -0.00056 1.90168 A37 1.97835 0.00270 0.00000 0.00624 0.00597 1.98432 A38 1.91847 -0.00026 0.00000 0.00116 0.00124 1.91971 A39 1.88048 -0.00109 0.00000 -0.00276 -0.00267 1.87782 A40 1.92318 -0.00158 0.00000 -0.00592 -0.00590 1.91729 A41 1.90369 -0.00048 0.00000 -0.00152 -0.00139 1.90230 A42 1.85502 0.00060 0.00000 0.00267 0.00262 1.85764 A43 1.91188 -0.00337 0.00000 -0.00976 -0.01003 1.90185 A44 2.34944 0.00014 0.00000 0.00217 0.00162 2.35105 A45 2.01982 0.00330 0.00000 0.01094 0.01040 2.03022 A46 1.90803 -0.00220 0.00000 -0.00733 -0.00741 1.90061 A47 2.35557 -0.00050 0.00000 -0.00247 -0.00246 2.35311 A48 2.01958 0.00270 0.00000 0.00982 0.00983 2.02941 A49 1.87582 0.00296 0.00000 0.00968 0.00984 1.88566 D1 -1.16425 0.00022 0.00000 0.00772 0.00777 -1.15648 D2 -2.96347 -0.00051 0.00000 0.00545 0.00539 -2.95808 D3 0.57460 -0.00028 0.00000 0.00611 0.00598 0.58057 D4 1.80499 0.00048 0.00000 0.00784 0.00792 1.81291 D5 0.00576 -0.00025 0.00000 0.00558 0.00554 0.01130 D6 -2.73935 -0.00002 0.00000 0.00623 0.00613 -2.73323 D7 -0.01960 0.00005 0.00000 0.00873 0.00870 -0.01090 D8 2.94650 0.00037 0.00000 0.01418 0.01419 2.96069 D9 -2.99008 -0.00007 0.00000 0.00938 0.00933 -2.98075 D10 -0.02398 0.00025 0.00000 0.01484 0.01482 -0.00916 D11 -2.97212 0.00134 0.00000 -0.01951 -0.01953 -2.99165 D12 1.08717 0.00200 0.00000 -0.02136 -0.02130 1.06587 D13 -0.86709 0.00053 0.00000 -0.02234 -0.02235 -0.88945 D14 -0.84762 0.00004 0.00000 -0.02257 -0.02257 -0.87019 D15 -3.07150 0.00071 0.00000 -0.02441 -0.02435 -3.09585 D16 1.25742 -0.00076 0.00000 -0.02540 -0.02540 1.23202 D17 1.19626 -0.00009 0.00000 -0.02089 -0.02082 1.17544 D18 -1.02763 0.00058 0.00000 -0.02273 -0.02260 -1.05023 D19 -2.98189 -0.00089 0.00000 -0.02372 -0.02365 -3.00554 D20 -0.48275 -0.00110 0.00000 -0.03606 -0.03612 -0.51887 D21 -2.64348 -0.00080 0.00000 -0.03372 -0.03368 -2.67716 D22 1.62540 -0.00077 0.00000 -0.03596 -0.03597 1.58943 D23 1.26628 -0.00001 0.00000 -0.03542 -0.03553 1.23075 D24 -0.89445 0.00030 0.00000 -0.03307 -0.03309 -0.92754 D25 -2.90876 0.00033 0.00000 -0.03532 -0.03538 -2.94414 D26 3.03907 -0.00048 0.00000 -0.03423 -0.03433 3.00475 D27 0.87835 -0.00018 0.00000 -0.03188 -0.03189 0.84646 D28 -1.13597 -0.00015 0.00000 -0.03412 -0.03417 -1.17014 D29 1.13291 0.00023 0.00000 0.00976 0.00974 1.14265 D30 -1.83275 0.00007 0.00000 0.00451 0.00446 -1.82829 D31 2.91436 0.00031 0.00000 0.02655 0.02661 2.94097 D32 -0.05130 0.00015 0.00000 0.02130 0.02133 -0.02997 D33 -0.60130 0.00053 0.00000 0.00587 0.00593 -0.59537 D34 2.71622 0.00037 0.00000 0.00062 0.00065 2.71687 D35 -0.91598 0.00020 0.00000 -0.02722 -0.02719 -0.94318 D36 3.13362 0.00061 0.00000 -0.02343 -0.02341 3.11021 D37 1.01469 0.00124 0.00000 -0.01935 -0.01931 0.99538 D38 -3.03769 -0.00091 0.00000 -0.02956 -0.02956 -3.06725 D39 1.01191 -0.00049 0.00000 -0.02577 -0.02577 0.98614 D40 -1.10701 0.00014 0.00000 -0.02169 -0.02167 -1.12869 D41 1.19049 -0.00123 0.00000 -0.02736 -0.02747 1.16303 D42 -1.04310 -0.00082 0.00000 -0.02357 -0.02368 -1.06678 D43 3.12117 -0.00019 0.00000 -0.01949 -0.01958 3.10158 D44 2.80908 -0.00116 0.00000 -0.04066 -0.04069 2.76839 D45 -1.45941 -0.00061 0.00000 -0.03672 -0.03672 -1.49612 D46 0.64022 -0.00096 0.00000 -0.03374 -0.03369 0.60653 D47 1.04494 -0.00017 0.00000 -0.04107 -0.04105 1.00389 D48 3.05964 0.00038 0.00000 -0.03713 -0.03708 3.02256 D49 -1.12392 0.00002 0.00000 -0.03415 -0.03405 -1.15797 D50 -0.69500 -0.00072 0.00000 -0.05980 -0.05979 -0.75479 D51 1.31970 -0.00017 0.00000 -0.05586 -0.05581 1.26388 D52 -2.86386 -0.00052 0.00000 -0.05288 -0.05279 -2.91665 D53 -0.10302 0.00143 0.00000 0.03421 0.03424 -0.06878 D54 1.69313 0.00041 0.00000 0.02159 0.02152 1.71465 D55 -1.91548 0.00092 0.00000 0.01696 0.01693 -1.89855 D56 -1.85535 0.00098 0.00000 0.02790 0.02801 -1.82734 D57 -0.05920 -0.00004 0.00000 0.01528 0.01529 -0.04391 D58 2.61538 0.00047 0.00000 0.01065 0.01070 2.62608 D59 1.80312 0.00090 0.00000 0.02049 0.02055 1.82368 D60 -2.68392 -0.00012 0.00000 0.00787 0.00784 -2.67608 D61 -0.00933 0.00039 0.00000 0.00324 0.00324 -0.00609 D62 1.95513 -0.00001 0.00000 -0.00505 -0.00522 1.94991 D63 -1.26054 0.00146 0.00000 0.05584 0.05565 -1.20489 D64 -2.66439 -0.00050 0.00000 -0.01367 -0.01365 -2.67803 D65 0.40313 0.00098 0.00000 0.04722 0.04722 0.45035 D66 -0.00263 -0.00051 0.00000 -0.00631 -0.00625 -0.00888 D67 3.06488 0.00097 0.00000 0.05458 0.05462 3.11950 D68 -1.92544 -0.00042 0.00000 -0.00374 -0.00358 -1.92902 D69 1.21480 -0.00022 0.00000 0.00924 0.00934 1.22414 D70 0.01850 -0.00020 0.00000 0.00067 0.00066 0.01916 D71 -3.12445 -0.00001 0.00000 0.01365 0.01358 -3.11087 D72 2.72040 0.00039 0.00000 -0.00255 -0.00253 2.71788 D73 -0.42255 0.00058 0.00000 0.01043 0.01039 -0.41215 D74 -0.09938 -0.00048 0.00000 0.04079 0.04083 -0.05855 D75 2.05877 -0.00005 0.00000 0.04233 0.04229 2.10106 D76 -2.19436 -0.00050 0.00000 0.04130 0.04131 -2.15305 D77 -2.26841 -0.00032 0.00000 0.04496 0.04503 -2.22337 D78 -0.11026 0.00011 0.00000 0.04650 0.04649 -0.06376 D79 1.91980 -0.00035 0.00000 0.04548 0.04552 1.96531 D80 1.98233 -0.00025 0.00000 0.04696 0.04700 2.02932 D81 -2.14271 0.00018 0.00000 0.04850 0.04845 -2.09425 D82 -0.11265 -0.00028 0.00000 0.04747 0.04748 -0.06518 D83 0.01416 0.00040 0.00000 0.00679 0.00675 0.02091 D84 -3.06892 -0.00067 0.00000 -0.04109 -0.04129 -3.11021 D85 -0.02000 -0.00015 0.00000 -0.00472 -0.00471 -0.02470 D86 3.12266 -0.00030 0.00000 -0.01491 -0.01492 3.10775 Item Value Threshold Converged? Maximum Force 0.013152 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.101170 0.001800 NO RMS Displacement 0.024348 0.001200 NO Predicted change in Energy=-8.042715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935228 0.702126 1.425130 2 6 0 -1.362647 1.348011 0.267610 3 6 0 -1.299504 -1.365336 0.270023 4 6 0 -0.895773 -0.695632 1.425243 5 1 0 -0.486455 1.272200 2.253053 6 1 0 -0.407816 -1.238814 2.249301 7 6 0 0.302479 0.744308 -0.967700 8 1 0 -0.066576 1.424899 -1.739414 9 6 0 0.289729 -0.663146 -1.024339 10 1 0 -0.126341 -1.270105 -1.831900 11 1 0 -1.105747 -2.445534 0.162376 12 1 0 -1.242911 2.439519 0.170243 13 6 0 -2.395598 -0.797313 -0.565858 14 1 0 -2.340593 -1.205137 -1.609648 15 1 0 -3.371314 -1.157123 -0.133867 16 6 0 -2.401697 0.724263 -0.601241 17 1 0 -2.282621 1.081412 -1.658583 18 1 0 -3.405389 1.094905 -0.250964 19 6 0 1.464536 1.133534 -0.120358 20 6 0 1.445734 -1.145312 -0.221405 21 8 0 2.118344 -0.032954 0.324213 22 8 0 1.948128 2.195729 0.239031 23 8 0 1.913988 -2.242134 0.040725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392733 0.000000 3 C 2.396115 2.714082 0.000000 4 C 1.398315 2.394695 1.395003 0.000000 5 H 1.100836 2.171507 3.398537 2.173747 0.000000 6 H 2.173631 3.395654 2.174548 1.101009 2.512249 7 C 2.694314 2.159419 2.923850 3.038981 3.357729 8 H 3.360252 2.390368 3.652856 3.898625 4.017389 9 C 3.060128 2.905896 2.166588 2.721566 3.884498 10 H 3.892587 3.576441 2.409037 3.395736 4.824919 11 H 3.395790 3.803690 1.102705 2.168197 4.309989 12 H 2.165166 1.102364 3.806584 3.394805 2.504587 13 C 2.888777 2.522711 1.490895 2.494854 3.984215 14 H 3.850010 3.316480 2.154691 3.399656 4.949292 15 H 3.438284 3.235989 2.121056 2.961774 4.463341 16 C 2.501440 1.491171 2.518006 2.896644 3.480716 17 H 3.386533 2.151197 3.266897 3.819845 4.308539 18 H 3.010858 2.122682 3.280087 3.509112 3.849898 19 C 2.886782 2.861727 3.746554 3.362408 3.075497 20 C 3.434105 3.787188 2.797542 2.897639 3.962406 21 O 3.328162 3.745339 3.668768 3.276631 3.494114 22 O 3.457083 3.417700 4.819674 4.225500 3.291868 23 O 4.324728 4.865897 3.338844 3.493324 4.796569 6 7 8 9 10 6 H 0.000000 7 C 3.845307 0.000000 8 H 4.808499 1.093138 0.000000 9 C 3.396275 1.408650 2.235669 0.000000 10 H 4.091016 2.233515 2.697253 1.092552 0.000000 11 H 2.509689 3.665414 4.435869 2.555886 2.513564 12 H 4.306971 2.560642 2.461709 3.660948 4.360805 13 C 3.474381 3.133319 3.426339 2.727487 2.641197 14 H 4.316046 3.346380 3.479235 2.748624 2.226326 15 H 3.803747 4.219890 4.490647 3.800025 3.664142 16 C 3.994349 2.728967 2.690561 3.057399 3.266385 17 H 4.916289 2.696979 2.243963 3.172181 3.195186 18 H 4.547859 3.792745 3.670429 4.164463 4.341059 19 C 3.840446 1.489921 2.247342 2.329251 3.352275 20 C 3.090109 2.331233 3.346254 1.487795 2.254038 21 O 3.397285 2.360199 3.340325 2.357873 3.349324 22 O 4.624689 2.504194 2.927022 3.538299 4.539184 23 O 3.357861 3.540158 4.531960 2.503154 2.935048 11 12 13 14 15 11 H 0.000000 12 H 4.886985 0.000000 13 C 2.216004 3.513917 0.000000 14 H 2.490682 4.201956 1.121982 0.000000 15 H 2.623082 4.190277 1.126101 1.800728 0.000000 16 C 3.508591 2.209090 1.522000 2.177889 2.167535 17 H 4.140081 2.504008 2.176331 2.287807 2.919084 18 H 4.241924 2.581030 2.167793 2.875762 2.255328 19 C 4.415430 3.019987 4.339041 4.708118 5.350957 20 C 2.889277 4.498134 3.872412 4.033245 4.817858 21 O 4.030074 4.175508 4.663919 4.999595 5.622272 22 O 5.556380 3.201078 5.336113 5.777252 6.298980 23 O 3.029021 5.648067 4.585627 4.679803 5.398347 16 17 18 19 20 16 C 0.000000 17 H 1.122366 0.000000 18 H 1.125819 1.800606 0.000000 19 C 3.917463 4.050931 4.871830 0.000000 20 C 4.294451 4.574320 5.343486 2.281162 0.000000 21 O 4.675534 4.953966 5.666968 1.409185 1.409767 22 O 4.668217 4.768845 5.487446 1.221180 3.409832 23 O 5.276056 5.616505 6.286230 3.409265 1.221062 21 22 23 21 O 0.000000 22 O 2.236797 0.000000 23 O 2.236650 4.442423 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 -0.863653 0.771166 1.407792 2 6 0 -1.330740 1.370558 0.240631 3 6 0 -1.275073 -1.340623 0.353067 4 6 0 -0.828095 -0.625553 1.464336 5 1 0 -0.383740 1.372997 2.194763 6 1 0 -0.312249 -1.136346 2.292112 7 6 0 0.287080 0.709312 -1.027637 8 1 0 -0.107674 1.359050 -1.813105 9 6 0 0.268395 -0.699213 -1.025485 10 1 0 -0.178205 -1.337197 -1.791771 11 1 0 -1.088319 -2.425159 0.283328 12 1 0 -1.211567 2.456599 0.093938 13 6 0 -2.399016 -0.802907 -0.465703 14 1 0 -2.382815 -1.253680 -1.493022 15 1 0 -3.359515 -1.140428 0.015571 16 6 0 -2.402169 0.715925 -0.563785 17 1 0 -2.320306 1.028635 -1.638596 18 1 0 -3.391547 1.104977 -0.193329 19 6 0 1.480010 1.128213 -0.239409 20 6 0 1.451259 -1.152760 -0.245318 21 8 0 2.146186 -0.021714 0.229289 22 8 0 1.979189 2.202263 0.058112 23 8 0 1.925618 -2.239818 0.044995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564378 0.8584825 0.6511415 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 468.6156029141 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001341 -0.000499 -0.006629 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513561798356E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000010881 -0.001426536 -0.000049788 2 6 -0.000243334 0.000196837 -0.000146748 3 6 0.000303909 0.000985189 0.001328996 4 6 -0.000474379 -0.000309282 -0.001752219 5 1 -0.000100435 -0.000233440 -0.000028104 6 1 -0.000198991 0.000241864 -0.000293468 7 6 0.000206649 -0.000336637 -0.001012419 8 1 -0.000354021 -0.000115387 -0.000085858 9 6 -0.000329150 0.000391884 0.000569520 10 1 0.000387698 -0.000210371 -0.000043597 11 1 -0.000524800 0.000300234 0.000199926 12 1 0.000114923 0.000074135 0.000066385 13 6 0.000441603 -0.000506119 0.000718135 14 1 0.000180341 -0.000098056 -0.000057800 15 1 -0.000001734 -0.000364349 0.000054489 16 6 0.000204663 0.000667792 0.000140987 17 1 0.000069582 0.000271035 -0.000126144 18 1 -0.000019875 0.000191976 0.000143415 19 6 0.000258719 0.000478925 0.000797216 20 6 0.000528153 0.000146569 0.000073489 21 8 0.000568415 0.000229822 -0.000270164 22 8 -0.000555294 -0.001651253 -0.000271439 23 8 -0.000451763 0.001075169 0.000045191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752219 RMS 0.000526548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253471 RMS 0.000338842 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 8 10 11 13 14 20 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 --- -0.08301 -0.00158 0.00387 0.00773 0.00907 Eigenvalues --- 0.01085 0.01810 0.01954 0.02064 0.02234 Eigenvalues --- 0.02677 0.02897 0.03224 0.03708 0.03755 Eigenvalues --- 0.04160 0.04670 0.05064 0.05118 0.05367 Eigenvalues --- 0.06938 0.07077 0.07384 0.07519 0.08161 Eigenvalues --- 0.08513 0.08645 0.08763 0.09793 0.10806 Eigenvalues --- 0.11357 0.12889 0.13043 0.15080 0.15653 Eigenvalues --- 0.15767 0.20364 0.22680 0.24982 0.25232 Eigenvalues --- 0.29587 0.29686 0.31207 0.31283 0.31385 Eigenvalues --- 0.31409 0.31809 0.32271 0.33142 0.33293 Eigenvalues --- 0.33469 0.33535 0.33843 0.33909 0.33947 Eigenvalues --- 0.37006 0.43534 0.46499 0.49313 0.55052 Eigenvalues --- 0.58899 0.95175 1.02548 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R13 1 0.55362 0.52658 0.16096 -0.14153 -0.14093 D3 R1 D65 D6 D64 1 -0.13910 -0.13888 -0.13858 -0.13137 -0.12545 RFO step: Lambda0=2.632205173D-06 Lambda=-1.81037406D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06857357 RMS(Int)= 0.00233556 Iteration 2 RMS(Cart)= 0.00312412 RMS(Int)= 0.00054864 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00054863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63188 0.00003 0.00000 0.00439 0.00447 2.63636 R2 2.64243 -0.00103 0.00000 -0.01115 -0.01083 2.63160 R3 2.08028 -0.00018 0.00000 -0.00159 -0.00159 2.07869 R4 4.08071 0.00002 0.00000 0.03004 0.02997 4.11068 R5 2.08317 0.00008 0.00000 0.00004 0.00004 2.08321 R6 2.81790 -0.00062 0.00000 -0.00694 -0.00692 2.81099 R7 2.63617 -0.00225 0.00000 -0.01980 -0.01959 2.61658 R8 4.09426 0.00032 0.00000 -0.04040 -0.04061 4.05365 R9 2.08381 -0.00041 0.00000 -0.00317 -0.00317 2.08064 R10 2.81738 -0.00077 0.00000 -0.00365 -0.00355 2.81384 R11 2.08061 -0.00043 0.00000 -0.00381 -0.00381 2.07679 R12 2.06573 0.00011 0.00000 -0.00014 -0.00014 2.06559 R13 2.66196 -0.00062 0.00000 0.00089 0.00013 2.66209 R14 2.81554 0.00016 0.00000 -0.00087 -0.00100 2.81454 R15 2.06462 0.00000 0.00000 0.00163 0.00163 2.06625 R16 2.81152 0.00012 0.00000 0.00691 0.00687 2.81840 R17 2.12024 0.00010 0.00000 0.00323 0.00323 2.12347 R18 2.12802 0.00014 0.00000 0.00085 0.00085 2.12887 R19 2.87616 0.00073 0.00000 0.01272 0.01286 2.88902 R20 2.12096 0.00021 0.00000 0.00178 0.00178 2.12274 R21 2.12749 0.00013 0.00000 0.00297 0.00297 2.13045 R22 2.66297 -0.00072 0.00000 -0.00259 -0.00238 2.66060 R23 2.30770 -0.00174 0.00000 -0.00570 -0.00570 2.30200 R24 2.66407 -0.00051 0.00000 -0.00501 -0.00474 2.65934 R25 2.30747 -0.00113 0.00000 -0.00371 -0.00371 2.30376 A1 2.06269 0.00007 0.00000 0.00185 0.00114 2.06383 A2 2.10601 0.00014 0.00000 0.00089 0.00127 2.10727 A3 2.10144 -0.00021 0.00000 -0.00218 -0.00189 2.09955 A4 1.68016 -0.00013 0.00000 -0.00018 -0.00018 1.67999 A5 2.09354 0.00028 0.00000 0.00738 0.00756 2.10110 A6 2.09916 -0.00028 0.00000 -0.01560 -0.01640 2.08276 A7 1.71382 -0.00004 0.00000 -0.01137 -0.01104 1.70278 A8 1.65795 0.00016 0.00000 0.00747 0.00703 1.66498 A9 2.02461 0.00000 0.00000 0.00964 0.01033 2.03494 A10 1.69799 -0.00001 0.00000 0.00039 0.00045 1.69844 A11 2.09470 -0.00007 0.00000 -0.01088 -0.01104 2.08366 A12 2.08766 0.00008 0.00000 0.01147 0.01076 2.09842 A13 1.70144 0.00012 0.00000 0.03403 0.03459 1.73604 A14 1.65173 0.00006 0.00000 -0.00084 -0.00156 1.65018 A15 2.03495 -0.00007 0.00000 -0.01336 -0.01294 2.02201 A16 2.06196 0.00048 0.00000 0.00595 0.00534 2.06730 A17 2.10101 -0.00028 0.00000 -0.00034 -0.00004 2.10097 A18 2.10741 -0.00019 0.00000 -0.00551 -0.00523 2.10218 A19 1.54025 -0.00006 0.00000 0.00022 0.00108 1.54133 A20 1.87062 -0.00004 0.00000 0.01587 0.01404 1.88466 A21 1.77526 -0.00001 0.00000 -0.05351 -0.05255 1.72272 A22 2.20264 0.00022 0.00000 0.00153 0.00119 2.20383 A23 2.09689 0.00013 0.00000 0.01680 0.01639 2.11328 A24 1.86601 -0.00027 0.00000 -0.00065 -0.00047 1.86554 A25 1.88225 -0.00002 0.00000 -0.01070 -0.01243 1.86982 A26 1.55299 0.00000 0.00000 -0.00156 -0.00081 1.55218 A27 1.71377 0.00020 0.00000 0.05359 0.05459 1.76836 A28 2.19967 0.00016 0.00000 0.00218 0.00184 2.20152 A29 1.87033 -0.00023 0.00000 -0.00667 -0.00657 1.86376 A30 2.11153 0.00000 0.00000 -0.01366 -0.01411 2.09742 A31 1.92523 -0.00007 0.00000 -0.01074 -0.00991 1.91532 A32 1.87570 -0.00022 0.00000 0.00113 0.00178 1.87748 A33 1.97890 0.00001 0.00000 0.00527 0.00265 1.98155 A34 1.85795 0.00000 0.00000 -0.00359 -0.00397 1.85397 A35 1.91979 0.00008 0.00000 -0.00424 -0.00353 1.91626 A36 1.90168 0.00020 0.00000 0.01212 0.01291 1.91458 A37 1.98432 -0.00038 0.00000 -0.00492 -0.00760 1.97673 A38 1.91971 -0.00006 0.00000 -0.00013 0.00071 1.92042 A39 1.87782 0.00003 0.00000 -0.00959 -0.00878 1.86904 A40 1.91729 0.00034 0.00000 0.00827 0.00914 1.92643 A41 1.90230 0.00015 0.00000 0.00428 0.00490 1.90720 A42 1.85764 -0.00006 0.00000 0.00222 0.00178 1.85942 A43 1.90185 0.00058 0.00000 0.00698 0.00647 1.90832 A44 2.35105 0.00004 0.00000 0.00278 0.00297 2.35402 A45 2.03022 -0.00062 0.00000 -0.00957 -0.00939 2.02083 A46 1.90061 0.00051 0.00000 0.00782 0.00750 1.90811 A47 2.35311 -0.00006 0.00000 -0.00288 -0.00273 2.35039 A48 2.02941 -0.00045 0.00000 -0.00496 -0.00479 2.02462 A49 1.88566 -0.00058 0.00000 -0.00683 -0.00696 1.87870 D1 -1.15648 0.00000 0.00000 0.00745 0.00813 -1.14835 D2 -2.95808 0.00006 0.00000 0.01915 0.01943 -2.93865 D3 0.58057 0.00005 0.00000 0.01287 0.01283 0.59340 D4 1.81291 -0.00001 0.00000 0.01087 0.01136 1.82426 D5 0.01130 0.00005 0.00000 0.02256 0.02266 0.03397 D6 -2.73323 0.00004 0.00000 0.01629 0.01606 -2.71716 D7 -0.01090 -0.00001 0.00000 0.03383 0.03396 0.02307 D8 2.96069 0.00002 0.00000 0.03394 0.03388 2.99457 D9 -2.98075 -0.00003 0.00000 0.03012 0.03043 -2.95032 D10 -0.00916 -0.00001 0.00000 0.03023 0.03034 0.02118 D11 -2.99165 -0.00038 0.00000 -0.07990 -0.08022 -3.07187 D12 1.06587 -0.00058 0.00000 -0.08478 -0.08480 0.98107 D13 -0.88945 -0.00026 0.00000 -0.06726 -0.06713 -0.95657 D14 -0.87019 -0.00013 0.00000 -0.07479 -0.07483 -0.94501 D15 -3.09585 -0.00033 0.00000 -0.07966 -0.07941 3.10793 D16 1.23202 -0.00001 0.00000 -0.06215 -0.06173 1.17029 D17 1.17544 -0.00011 0.00000 -0.06532 -0.06474 1.11070 D18 -1.05023 -0.00031 0.00000 -0.07019 -0.06932 -1.11955 D19 -3.00554 0.00001 0.00000 -0.05268 -0.05164 -3.05719 D20 -0.51887 0.00016 0.00000 -0.09789 -0.09758 -0.61645 D21 -2.67716 0.00004 0.00000 -0.10506 -0.10458 -2.78174 D22 1.58943 0.00012 0.00000 -0.10230 -0.10220 1.48723 D23 1.23075 0.00005 0.00000 -0.09658 -0.09679 1.13395 D24 -0.92754 -0.00007 0.00000 -0.10374 -0.10379 -1.03134 D25 -2.94414 0.00001 0.00000 -0.10099 -0.10142 -3.04556 D26 3.00475 0.00009 0.00000 -0.10372 -0.10362 2.90113 D27 0.84646 -0.00003 0.00000 -0.11088 -0.11062 0.73583 D28 -1.17014 0.00006 0.00000 -0.10813 -0.10825 -1.27838 D29 1.14265 -0.00001 0.00000 0.00727 0.00661 1.14926 D30 -1.82829 -0.00003 0.00000 0.00663 0.00617 -1.82212 D31 2.94097 0.00010 0.00000 0.04495 0.04480 2.98577 D32 -0.02997 0.00009 0.00000 0.04431 0.04436 0.01439 D33 -0.59537 -0.00010 0.00000 0.00543 0.00572 -0.58965 D34 2.71687 -0.00011 0.00000 0.00479 0.00528 2.72216 D35 -0.94318 -0.00006 0.00000 -0.07826 -0.07823 -1.02141 D36 3.11021 -0.00023 0.00000 -0.07756 -0.07715 3.03305 D37 0.99538 -0.00024 0.00000 -0.06703 -0.06709 0.92830 D38 -3.06725 -0.00001 0.00000 -0.07497 -0.07525 3.14069 D39 0.98614 -0.00018 0.00000 -0.07427 -0.07416 0.91197 D40 -1.12869 -0.00019 0.00000 -0.06374 -0.06410 -1.19279 D41 1.16303 0.00003 0.00000 -0.06663 -0.06746 1.09557 D42 -1.06678 -0.00013 0.00000 -0.06592 -0.06638 -1.13316 D43 3.10158 -0.00015 0.00000 -0.05540 -0.05631 3.04527 D44 2.76839 0.00009 0.00000 -0.10419 -0.10462 2.66377 D45 -1.49612 -0.00007 0.00000 -0.11348 -0.11352 -1.60964 D46 0.60653 0.00003 0.00000 -0.09424 -0.09436 0.51217 D47 1.00389 0.00005 0.00000 -0.10637 -0.10631 0.89757 D48 3.02256 -0.00011 0.00000 -0.11566 -0.11521 2.90735 D49 -1.15797 -0.00002 0.00000 -0.09642 -0.09606 -1.25403 D50 -0.75479 -0.00011 0.00000 -0.14209 -0.14220 -0.89699 D51 1.26388 -0.00027 0.00000 -0.15138 -0.15110 1.11279 D52 -2.91665 -0.00017 0.00000 -0.13214 -0.13194 -3.04859 D53 -0.06878 0.00008 0.00000 0.08946 0.08963 0.02085 D54 1.71465 0.00014 0.00000 0.07973 0.07935 1.79400 D55 -1.89855 -0.00004 0.00000 0.03623 0.03601 -1.86254 D56 -1.82734 0.00010 0.00000 0.07571 0.07629 -1.75106 D57 -0.04391 0.00015 0.00000 0.06599 0.06600 0.02209 D58 2.62608 -0.00002 0.00000 0.02248 0.02266 2.64874 D59 1.82368 -0.00007 0.00000 0.03548 0.03599 1.85967 D60 -2.67608 -0.00001 0.00000 0.02576 0.02571 -2.65037 D61 -0.00609 -0.00018 0.00000 -0.01774 -0.01763 -0.02372 D62 1.94991 0.00012 0.00000 0.02795 0.02719 1.97710 D63 -1.20489 -0.00001 0.00000 0.04765 0.04702 -1.15787 D64 -2.67803 0.00008 0.00000 0.00041 0.00027 -2.67776 D65 0.45035 -0.00005 0.00000 0.02011 0.02010 0.47045 D66 -0.00888 0.00027 0.00000 0.03280 0.03307 0.02419 D67 3.11950 0.00014 0.00000 0.05250 0.05290 -3.11078 D68 -1.92902 0.00006 0.00000 -0.01015 -0.00916 -1.93818 D69 1.22414 -0.00003 0.00000 -0.00766 -0.00688 1.21725 D70 0.01916 0.00004 0.00000 -0.00273 -0.00303 0.01613 D71 -3.11087 -0.00005 0.00000 -0.00024 -0.00075 -3.11162 D72 2.71788 -0.00006 0.00000 -0.03855 -0.03823 2.67965 D73 -0.41215 -0.00015 0.00000 -0.03605 -0.03594 -0.44810 D74 -0.05855 0.00008 0.00000 0.13261 0.13256 0.07401 D75 2.10106 -0.00001 0.00000 0.13521 0.13496 2.23602 D76 -2.15305 0.00019 0.00000 0.14497 0.14518 -2.00787 D77 -2.22337 0.00010 0.00000 0.14609 0.14630 -2.07707 D78 -0.06376 0.00001 0.00000 0.14869 0.14870 0.08494 D79 1.96531 0.00021 0.00000 0.15846 0.15892 2.12423 D80 2.02932 -0.00006 0.00000 0.14581 0.14565 2.17497 D81 -2.09425 -0.00015 0.00000 0.14841 0.14805 -1.94620 D82 -0.06518 0.00005 0.00000 0.15818 0.15827 0.09309 D83 0.02091 -0.00025 0.00000 -0.03458 -0.03489 -0.01397 D84 -3.11021 -0.00015 0.00000 -0.05028 -0.05057 3.12241 D85 -0.02470 0.00013 0.00000 0.02344 0.02375 -0.00095 D86 3.10775 0.00021 0.00000 0.02147 0.02194 3.12969 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.283886 0.001800 NO RMS Displacement 0.068573 0.001200 NO Predicted change in Energy=-9.798045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912656 0.684024 1.422868 2 6 0 -1.338788 1.355036 0.276370 3 6 0 -1.319546 -1.357448 0.256524 4 6 0 -0.918406 -0.708504 1.412020 5 1 0 -0.434601 1.230537 2.249168 6 1 0 -0.463247 -1.272577 2.238115 7 6 0 0.287392 0.689529 -1.005998 8 1 0 -0.119958 1.324141 -1.797279 9 6 0 0.303270 -0.719036 -0.992617 10 1 0 -0.072851 -1.375659 -1.781879 11 1 0 -1.191067 -2.448061 0.177051 12 1 0 -1.172250 2.439641 0.170769 13 6 0 -2.375542 -0.763284 -0.608933 14 1 0 -2.230687 -1.101338 -1.670732 15 1 0 -3.365455 -1.185845 -0.276332 16 6 0 -2.422405 0.763801 -0.553631 17 1 0 -2.390798 1.193892 -1.590857 18 1 0 -3.401969 1.089907 -0.100738 19 6 0 1.433651 1.143101 -0.170150 20 6 0 1.481101 -1.128749 -0.174562 21 8 0 2.137366 0.020038 0.305007 22 8 0 1.867697 2.226728 0.178113 23 8 0 1.976479 -2.197508 0.139373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395100 0.000000 3 C 2.386110 2.712625 0.000000 4 C 1.392582 2.392618 1.384635 0.000000 5 H 1.099994 2.173704 3.383995 2.166740 0.000000 6 H 2.166768 3.394020 2.160360 1.098991 2.503302 7 C 2.709157 2.175276 2.892460 3.042245 3.377879 8 H 3.377494 2.405519 3.584416 3.881851 4.059741 9 C 3.046575 2.934017 2.145101 2.697200 3.854148 10 H 3.901021 3.646324 2.389491 3.370616 4.813778 11 H 3.382237 3.807261 1.101027 2.150709 4.289288 12 H 2.171943 1.102386 3.800913 3.393518 2.515116 13 C 2.891876 2.519107 1.489018 2.492087 3.988899 14 H 3.807240 3.258905 2.147111 3.373390 4.901957 15 H 3.521351 3.296808 2.121115 3.011053 4.561465 16 C 2.488424 1.487510 2.524351 2.879840 3.467693 17 H 3.395204 2.149240 3.327121 3.847639 4.309739 18 H 2.946659 2.114053 3.233214 3.419183 3.787758 19 C 2.872910 2.816153 3.743647 3.385835 3.057958 20 C 3.401176 3.784746 2.842845 2.907144 3.887237 21 O 3.315588 3.723800 3.721567 3.330765 3.443847 22 O 3.414632 3.324312 4.796977 4.230896 3.253036 23 O 4.277580 4.861105 3.403412 3.495300 4.692125 6 7 8 9 10 6 H 0.000000 7 C 3.864917 0.000000 8 H 4.810946 1.093065 0.000000 9 C 3.366242 1.408718 2.236330 0.000000 10 H 4.040221 2.235346 2.700255 1.093414 0.000000 11 H 2.481828 3.664685 4.390303 2.567235 2.497571 12 H 4.307804 2.564805 2.494969 3.675305 4.424707 13 C 3.467266 3.059337 3.295022 2.706511 2.655784 14 H 4.293280 3.160664 3.217785 2.650836 2.178040 15 H 3.840935 4.170460 4.375679 3.767031 3.625458 16 C 3.972277 2.748299 2.676173 3.133818 3.406800 17 H 4.945701 2.787318 2.283920 3.357854 3.465828 18 H 4.437078 3.819841 3.701988 4.218592 4.470825 19 C 3.903007 1.489389 2.256996 2.328469 3.348339 20 C 3.101965 2.328597 3.348622 1.491431 2.249267 21 O 3.488688 2.364182 3.349000 2.365157 3.344865 22 O 4.682098 2.502491 2.944080 3.534907 4.537013 23 O 3.348504 3.535517 4.532956 2.503381 2.926842 11 12 13 14 15 11 H 0.000000 12 H 4.887743 0.000000 13 C 2.204364 3.509214 0.000000 14 H 2.511727 4.129159 1.123690 0.000000 15 H 2.554742 4.260775 1.126548 1.799776 0.000000 16 C 3.516553 2.212710 1.528805 2.182525 2.183428 17 H 4.222402 2.477918 2.189737 2.302194 2.888093 18 H 4.181205 2.620524 2.178563 2.939105 2.282809 19 C 4.461630 2.930523 4.282148 4.551552 5.335419 20 C 3.000784 4.460150 3.898197 4.002080 4.847961 21 O 4.145643 4.101958 4.670676 4.923506 5.663316 22 O 5.586564 3.047403 5.250209 5.593836 6.264029 23 O 3.177664 5.605233 4.642957 4.709386 5.452755 16 17 18 19 20 16 C 0.000000 17 H 1.123306 0.000000 18 H 1.127388 1.803811 0.000000 19 C 3.893597 4.080123 4.836411 0.000000 20 C 4.354630 4.732035 5.363979 2.272350 0.000000 21 O 4.699144 5.047426 5.656278 1.407927 1.407261 22 O 4.591359 4.725546 5.398102 1.218167 3.396036 23 O 5.347877 5.793825 6.308127 3.398549 1.219099 21 22 23 21 O 0.000000 22 O 2.226725 0.000000 23 O 2.229536 4.425743 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 -0.853838 0.690053 1.426205 2 6 0 -1.332701 1.337071 0.286749 3 6 0 -1.269519 -1.374757 0.304916 4 6 0 -0.837042 -0.702396 1.435450 5 1 0 -0.354886 1.256339 2.226426 6 1 0 -0.342680 -1.246801 2.252158 7 6 0 0.256127 0.678576 -1.045106 8 1 0 -0.190350 1.294781 -1.829797 9 6 0 0.295686 -0.729203 -1.012221 10 1 0 -0.098242 -1.403398 -1.777621 11 1 0 -1.126091 -2.464245 0.236329 12 1 0 -1.188035 2.422503 0.159609 13 6 0 -2.366170 -0.810430 -0.529389 14 1 0 -2.254780 -1.161880 -1.590876 15 1 0 -3.336133 -1.243723 -0.154503 16 6 0 -2.436125 0.716368 -0.494193 17 1 0 -2.449645 1.131440 -1.537911 18 1 0 -3.403670 1.033518 -0.010174 19 6 0 1.424624 1.162734 -0.258667 20 6 0 1.509299 -1.107886 -0.232407 21 8 0 2.163686 0.058217 0.206185 22 8 0 1.853233 2.258198 0.057848 23 8 0 2.033389 -2.163829 0.078260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630885 0.8588368 0.6521127 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 468.9104528247 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.007058 -0.000237 -0.013820 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509642688748E-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 0.000065800 0.006941488 -0.000874940 2 6 0.002748059 -0.001154543 0.001929376 3 6 -0.004188697 -0.005661548 -0.006344903 4 6 0.002936823 0.000797313 0.008049701 5 1 0.000102624 0.000588008 0.000384342 6 1 0.000874153 -0.000498435 0.001606864 7 6 -0.000588386 0.000369439 0.001637872 8 1 0.000395694 -0.000199648 0.000512887 9 6 0.001596519 0.000233831 -0.000295077 10 1 0.000312850 -0.000016699 -0.000123058 11 1 0.001174967 -0.001537161 -0.001547630 12 1 -0.000180182 -0.000255954 0.000641751 13 6 -0.001940978 0.003737899 -0.002937962 14 1 -0.000767578 0.000497945 0.000251059 15 1 0.000294261 0.001626015 0.000123491 16 6 -0.001347432 -0.003554020 -0.001136381 17 1 -0.000100769 -0.001419692 0.000509461 18 1 0.000270437 -0.000834008 -0.000776439 19 6 -0.001787632 -0.001606642 -0.001740608 20 6 -0.001198247 -0.000022104 -0.000637278 21 8 -0.001600474 -0.000744609 -0.000549693 22 8 0.001990030 0.006332463 0.000655002 23 8 0.000938158 -0.003619339 0.000662164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008049701 RMS 0.002300088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010812046 RMS 0.001425591 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 4 5 6 8 10 11 21 22 25 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 --- -0.08316 -0.00170 0.00152 0.00800 0.00916 Eigenvalues --- 0.01206 0.01801 0.01963 0.02062 0.02232 Eigenvalues --- 0.02666 0.02858 0.03221 0.03696 0.03747 Eigenvalues --- 0.04175 0.04685 0.05060 0.05106 0.05373 Eigenvalues --- 0.06910 0.07050 0.07374 0.07511 0.08120 Eigenvalues --- 0.08519 0.08642 0.08780 0.09796 0.10790 Eigenvalues --- 0.11338 0.12848 0.13056 0.15097 0.15627 Eigenvalues --- 0.15777 0.20364 0.22675 0.24982 0.25238 Eigenvalues --- 0.29601 0.29869 0.31206 0.31292 0.31386 Eigenvalues --- 0.31406 0.31908 0.32239 0.33156 0.33326 Eigenvalues --- 0.33475 0.33548 0.33844 0.33909 0.33951 Eigenvalues --- 0.37220 0.43528 0.46609 0.49804 0.55188 Eigenvalues --- 0.58923 0.95185 1.02727 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R13 1 0.54492 0.53660 0.15271 -0.15127 -0.14185 R1 D3 D65 D6 D73 1 -0.13787 -0.13735 -0.13165 -0.12843 0.12546 RFO step: Lambda0=1.077451793D-05 Lambda=-1.72500943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06602810 RMS(Int)= 0.00187505 Iteration 2 RMS(Cart)= 0.00260853 RMS(Int)= 0.00073047 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00073047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00128 0.00000 -0.00209 -0.00215 2.63421 R2 2.63160 0.00443 0.00000 0.01758 0.01709 2.64868 R3 2.07869 0.00063 0.00000 0.00224 0.00224 2.08093 R4 4.11068 -0.00024 0.00000 -0.11299 -0.11317 3.99751 R5 2.08321 -0.00034 0.00000 0.00001 0.00001 2.08322 R6 2.81099 0.00333 0.00000 0.01620 0.01645 2.82743 R7 2.61658 0.01081 0.00000 0.04056 0.04015 2.65673 R8 4.05365 0.00043 0.00000 0.11167 0.11192 4.16558 R9 2.08064 0.00177 0.00000 0.00666 0.00666 2.08730 R10 2.81384 0.00289 0.00000 0.00749 0.00751 2.82134 R11 2.07679 0.00183 0.00000 0.00697 0.00697 2.08376 R12 2.06559 -0.00063 0.00000 0.00005 0.00005 2.06565 R13 2.66209 0.00149 0.00000 -0.00441 -0.00435 2.65774 R14 2.81454 -0.00077 0.00000 0.00664 0.00657 2.82111 R15 2.06625 -0.00001 0.00000 -0.00368 -0.00368 2.06257 R16 2.81840 -0.00073 0.00000 -0.01560 -0.01553 2.80287 R17 2.12347 -0.00049 0.00000 -0.00318 -0.00318 2.12029 R18 2.12887 -0.00083 0.00000 -0.00651 -0.00651 2.12236 R19 2.88902 -0.00408 0.00000 -0.03162 -0.03118 2.85785 R20 2.12274 -0.00102 0.00000 -0.00960 -0.00960 2.11314 R21 2.13045 -0.00079 0.00000 -0.00406 -0.00406 2.12640 R22 2.66060 0.00221 0.00000 0.00074 0.00072 2.66131 R23 2.30200 0.00653 0.00000 0.00993 0.00993 2.31193 R24 2.65934 0.00164 0.00000 0.00897 0.00903 2.66837 R25 2.30376 0.00372 0.00000 0.00497 0.00497 2.30873 A1 2.06383 -0.00033 0.00000 -0.01529 -0.01525 2.04858 A2 2.10727 -0.00017 0.00000 0.01048 0.01040 2.11767 A3 2.09955 0.00054 0.00000 0.00562 0.00562 2.10517 A4 1.67999 0.00114 0.00000 0.00136 0.00163 1.68162 A5 2.10110 -0.00137 0.00000 -0.00256 -0.00371 2.09740 A6 2.08276 0.00117 0.00000 -0.01120 -0.01200 2.07076 A7 1.70278 0.00020 0.00000 0.01094 0.01229 1.71507 A8 1.66498 -0.00119 0.00000 0.05915 0.05764 1.72262 A9 2.03494 0.00014 0.00000 -0.01301 -0.01376 2.02117 A10 1.69844 -0.00050 0.00000 0.00498 0.00541 1.70385 A11 2.08366 0.00056 0.00000 0.00473 0.00415 2.08781 A12 2.09842 -0.00052 0.00000 0.01338 0.01237 2.11079 A13 1.73604 -0.00018 0.00000 0.00081 0.00166 1.73769 A14 1.65018 -0.00011 0.00000 -0.05992 -0.06105 1.58912 A15 2.02201 0.00028 0.00000 0.00426 0.00425 2.02626 A16 2.06730 -0.00208 0.00000 -0.00113 -0.00145 2.06585 A17 2.10097 0.00050 0.00000 -0.00934 -0.00926 2.09170 A18 2.10218 0.00157 0.00000 0.01090 0.01112 2.11330 A19 1.54133 0.00028 0.00000 0.00836 0.00957 1.55090 A20 1.88466 0.00056 0.00000 0.02537 0.02303 1.90769 A21 1.72272 -0.00061 0.00000 0.02235 0.02311 1.74582 A22 2.20383 -0.00099 0.00000 -0.00521 -0.00630 2.19753 A23 2.11328 -0.00050 0.00000 -0.02145 -0.02212 2.09116 A24 1.86554 0.00130 0.00000 -0.00038 -0.00024 1.86530 A25 1.86982 -0.00010 0.00000 -0.02248 -0.02424 1.84558 A26 1.55218 -0.00018 0.00000 -0.01891 -0.01781 1.53437 A27 1.76836 0.00000 0.00000 -0.03568 -0.03460 1.73377 A28 2.20152 -0.00038 0.00000 0.01478 0.01322 2.21474 A29 1.86376 0.00075 0.00000 0.01298 0.01277 1.87653 A30 2.09742 -0.00025 0.00000 0.01150 0.00999 2.10740 A31 1.91532 0.00037 0.00000 0.01018 0.01060 1.92592 A32 1.87748 0.00077 0.00000 0.01813 0.01879 1.89627 A33 1.98155 -0.00006 0.00000 -0.00919 -0.01115 1.97040 A34 1.85397 0.00011 0.00000 -0.00274 -0.00324 1.85074 A35 1.91626 -0.00040 0.00000 -0.00390 -0.00371 1.91255 A36 1.91458 -0.00076 0.00000 -0.01177 -0.01067 1.90392 A37 1.97673 0.00199 0.00000 0.01256 0.01013 1.98686 A38 1.92042 0.00019 0.00000 0.01313 0.01410 1.93452 A39 1.86904 -0.00026 0.00000 -0.00834 -0.00776 1.86127 A40 1.92643 -0.00169 0.00000 -0.01018 -0.01025 1.91618 A41 1.90720 -0.00066 0.00000 -0.01720 -0.01584 1.89136 A42 1.85942 0.00038 0.00000 0.00967 0.00923 1.86865 A43 1.90832 -0.00236 0.00000 -0.01254 -0.01268 1.89564 A44 2.35402 -0.00009 0.00000 -0.00449 -0.00446 2.34956 A45 2.02083 0.00245 0.00000 0.01710 0.01713 2.03796 A46 1.90811 -0.00188 0.00000 -0.01306 -0.01299 1.89512 A47 2.35039 0.00010 0.00000 0.00569 0.00565 2.35604 A48 2.02462 0.00178 0.00000 0.00737 0.00734 2.03196 A49 1.87870 0.00221 0.00000 0.01254 0.01250 1.89120 D1 -1.14835 0.00002 0.00000 -0.04755 -0.04629 -1.19465 D2 -2.93865 -0.00060 0.00000 -0.06073 -0.06095 -2.99960 D3 0.59340 -0.00045 0.00000 0.01988 0.01913 0.61253 D4 1.82426 0.00029 0.00000 -0.04159 -0.04057 1.78370 D5 0.03397 -0.00033 0.00000 -0.05478 -0.05522 -0.02125 D6 -2.71716 -0.00018 0.00000 0.02584 0.02485 -2.69231 D7 0.02307 -0.00008 0.00000 0.01271 0.01231 0.03538 D8 2.99457 0.00004 0.00000 0.01663 0.01613 3.01070 D9 -2.95032 -0.00027 0.00000 0.00628 0.00612 -2.94420 D10 0.02118 -0.00016 0.00000 0.01020 0.00995 0.03113 D11 -3.07187 0.00111 0.00000 0.10786 0.10831 -2.96356 D12 0.98107 0.00194 0.00000 0.10477 0.10589 1.08696 D13 -0.95657 0.00061 0.00000 0.08877 0.08913 -0.86744 D14 -0.94501 0.00000 0.00000 0.10784 0.10752 -0.83749 D15 3.10793 0.00083 0.00000 0.10476 0.10510 -3.07016 D16 1.17029 -0.00050 0.00000 0.08876 0.08834 1.25863 D17 1.11070 -0.00007 0.00000 0.10827 0.10875 1.21945 D18 -1.11955 0.00077 0.00000 0.10518 0.10633 -1.01321 D19 -3.05719 -0.00056 0.00000 0.08918 0.08958 -2.96761 D20 -0.61645 -0.00092 0.00000 -0.10108 -0.10145 -0.71790 D21 -2.78174 -0.00030 0.00000 -0.10696 -0.10647 -2.88821 D22 1.48723 -0.00070 0.00000 -0.12055 -0.12036 1.36687 D23 1.13395 -0.00006 0.00000 -0.06691 -0.06839 1.06556 D24 -1.03134 0.00056 0.00000 -0.07279 -0.07341 -1.10475 D25 -3.04556 0.00016 0.00000 -0.08638 -0.08730 -3.13286 D26 2.90113 -0.00043 0.00000 -0.02574 -0.02700 2.87413 D27 0.73583 0.00019 0.00000 -0.03162 -0.03201 0.70382 D28 -1.27838 -0.00022 0.00000 -0.04521 -0.04590 -1.32429 D29 1.14926 -0.00002 0.00000 -0.04634 -0.04757 1.10169 D30 -1.82212 -0.00003 0.00000 -0.04822 -0.04937 -1.87149 D31 2.98577 -0.00038 0.00000 -0.04095 -0.04102 2.94475 D32 0.01439 -0.00039 0.00000 -0.04283 -0.04283 -0.02844 D33 -0.58965 0.00053 0.00000 0.01823 0.01858 -0.57107 D34 2.72216 0.00052 0.00000 0.01635 0.01678 2.73893 D35 -1.02141 -0.00025 0.00000 0.09060 0.08963 -0.93177 D36 3.03305 0.00025 0.00000 0.08673 0.08658 3.11963 D37 0.92830 0.00055 0.00000 0.08259 0.08251 1.01081 D38 3.14069 -0.00066 0.00000 0.08409 0.08336 -3.05913 D39 0.91197 -0.00016 0.00000 0.08022 0.08030 0.99227 D40 -1.19279 0.00014 0.00000 0.07607 0.07624 -1.11654 D41 1.09557 -0.00089 0.00000 0.09324 0.09178 1.18734 D42 -1.13316 -0.00039 0.00000 0.08937 0.08872 -1.04444 D43 3.04527 -0.00010 0.00000 0.08523 0.08466 3.12993 D44 2.66377 -0.00063 0.00000 -0.09470 -0.09516 2.56861 D45 -1.60964 0.00011 0.00000 -0.08279 -0.08281 -1.69245 D46 0.51217 -0.00035 0.00000 -0.09075 -0.09030 0.42187 D47 0.89757 0.00012 0.00000 -0.06664 -0.06621 0.83137 D48 2.90735 0.00086 0.00000 -0.05472 -0.05386 2.85349 D49 -1.25403 0.00041 0.00000 -0.06268 -0.06135 -1.31538 D50 -0.89699 0.00033 0.00000 -0.03750 -0.03767 -0.93466 D51 1.11279 0.00107 0.00000 -0.02559 -0.02532 1.08747 D52 -3.04859 0.00061 0.00000 -0.03355 -0.03281 -3.08140 D53 0.02085 0.00072 0.00000 -0.09377 -0.09379 -0.07294 D54 1.79400 0.00022 0.00000 -0.13009 -0.13108 1.66292 D55 -1.86254 0.00045 0.00000 -0.04969 -0.05018 -1.91272 D56 -1.75106 0.00038 0.00000 -0.12306 -0.12229 -1.87335 D57 0.02209 -0.00013 0.00000 -0.15939 -0.15958 -0.13749 D58 2.64874 0.00010 0.00000 -0.07898 -0.07868 2.57006 D59 1.85967 0.00080 0.00000 -0.05851 -0.05812 1.80155 D60 -2.65037 0.00030 0.00000 -0.09483 -0.09541 -2.74578 D61 -0.02372 0.00053 0.00000 -0.01443 -0.01451 -0.03823 D62 1.97710 0.00008 0.00000 0.05407 0.05242 2.02952 D63 -1.15787 0.00000 0.00000 0.04009 0.03892 -1.11894 D64 -2.67776 -0.00007 0.00000 0.07361 0.07303 -2.60473 D65 0.47045 -0.00015 0.00000 0.05964 0.05954 0.52999 D66 0.02419 -0.00067 0.00000 0.01799 0.01819 0.04237 D67 -3.11078 -0.00075 0.00000 0.00402 0.00469 -3.10609 D68 -1.93818 -0.00046 0.00000 0.04087 0.04213 -1.89605 D69 1.21725 -0.00026 0.00000 0.04073 0.04186 1.25911 D70 0.01613 -0.00032 0.00000 0.00609 0.00580 0.02193 D71 -3.11162 -0.00012 0.00000 0.00595 0.00553 -3.10609 D72 2.67965 -0.00018 0.00000 0.08184 0.08180 2.76145 D73 -0.44810 0.00002 0.00000 0.08170 0.08153 -0.36657 D74 0.07401 -0.00028 0.00000 0.11957 0.11931 0.19332 D75 2.23602 0.00013 0.00000 0.13826 0.13744 2.37346 D76 -2.00787 -0.00078 0.00000 0.13390 0.13357 -1.87430 D77 -2.07707 -0.00042 0.00000 0.11582 0.11623 -1.96084 D78 0.08494 0.00000 0.00000 0.13451 0.13436 0.21930 D79 2.12423 -0.00092 0.00000 0.13014 0.13049 2.25472 D80 2.17497 0.00012 0.00000 0.12821 0.12831 2.30328 D81 -1.94620 0.00053 0.00000 0.14690 0.14644 -1.79976 D82 0.09309 -0.00038 0.00000 0.14253 0.14257 0.23566 D83 -0.01397 0.00046 0.00000 -0.01424 -0.01474 -0.02871 D84 3.12241 0.00052 0.00000 -0.00331 -0.00405 3.11836 D85 -0.00095 -0.00010 0.00000 0.00538 0.00597 0.00502 D86 3.12969 -0.00026 0.00000 0.00552 0.00620 3.13589 Item Value Threshold Converged? Maximum Force 0.010812 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.261231 0.001800 NO RMS Displacement 0.066034 0.001200 NO Predicted change in Energy=-1.117549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898567 0.749133 1.402284 2 6 0 -1.324627 1.356744 0.222278 3 6 0 -1.325269 -1.352947 0.301142 4 6 0 -0.920352 -0.651499 1.450276 5 1 0 -0.417369 1.330362 2.204294 6 1 0 -0.478059 -1.177996 2.312294 7 6 0 0.297973 0.711929 -0.971983 8 1 0 -0.043125 1.386822 -1.761302 9 6 0 0.301168 -0.693185 -1.032454 10 1 0 -0.139524 -1.316490 -1.812570 11 1 0 -1.174762 -2.445870 0.247301 12 1 0 -1.201937 2.443398 0.082999 13 6 0 -2.350795 -0.784908 -0.623328 14 1 0 -2.139416 -1.097554 -1.679961 15 1 0 -3.351119 -1.224647 -0.363816 16 6 0 -2.439153 0.722984 -0.548975 17 1 0 -2.502060 1.149854 -1.580602 18 1 0 -3.393677 0.996556 -0.019625 19 6 0 1.439625 1.110582 -0.096568 20 6 0 1.465116 -1.171188 -0.247178 21 8 0 2.129774 -0.051513 0.299098 22 8 0 1.874302 2.177032 0.316350 23 8 0 1.948584 -2.265233 0.001714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393963 0.000000 3 C 2.411085 2.710839 0.000000 4 C 1.401623 2.388400 1.405880 0.000000 5 H 1.101180 2.179954 3.412684 2.179290 0.000000 6 H 2.172273 3.392602 2.189316 1.102677 2.511414 7 C 2.658992 2.115391 2.918814 3.034895 3.314047 8 H 3.338668 2.361724 3.661134 3.903653 3.983615 9 C 3.073694 2.901684 2.204328 2.767272 3.884272 10 H 3.895925 3.562479 2.423860 3.420244 4.818528 11 H 3.408565 3.805649 1.104551 2.175234 4.320115 12 H 2.168658 1.102392 3.804607 3.395161 2.520771 13 C 2.926663 2.520862 1.492990 2.522657 4.025909 14 H 3.801342 3.210292 2.157042 3.388727 4.893634 15 H 3.609699 3.333730 2.136047 3.086755 4.661560 16 C 2.486263 1.496213 2.504581 2.862336 3.469439 17 H 3.410187 2.163221 3.345118 3.864310 4.324806 18 H 2.882467 2.114052 3.146644 3.315724 3.730368 19 C 2.800776 2.793447 3.724485 3.326732 2.964911 20 C 3.463431 3.793876 2.849551 2.973531 3.976332 21 O 3.320979 3.731217 3.692026 3.314885 3.468038 22 O 3.302568 3.303767 4.764267 4.134787 3.087546 23 O 4.376559 4.886848 3.411750 3.596285 4.835017 6 7 8 9 10 6 H 0.000000 7 C 3.867882 0.000000 8 H 4.833388 1.093093 0.000000 9 C 3.468367 1.406418 2.230737 0.000000 10 H 4.141049 2.238855 2.705516 1.091467 0.000000 11 H 2.521328 3.691517 4.472653 2.624510 2.567156 12 H 4.313727 2.522043 2.420876 3.652631 4.342656 13 C 3.504216 3.062361 3.367007 2.684904 2.566437 14 H 4.324890 3.117102 3.251642 2.557192 2.016206 15 H 3.926603 4.175651 4.440221 3.750831 3.524438 16 C 3.955562 2.769642 2.766111 3.122282 3.323314 17 H 4.966900 2.898686 2.476927 3.399316 3.423191 18 H 4.320572 3.823124 3.796306 4.187234 4.376567 19 C 3.836367 1.492865 2.246373 2.329279 3.365866 20 C 3.213545 2.331028 3.333283 1.483212 2.246427 21 O 3.481769 2.356690 3.321979 2.351292 3.347988 22 O 4.557807 2.508215 2.935574 3.540080 4.559879 23 O 3.522706 3.540635 4.518035 2.500963 2.924370 11 12 13 14 15 11 H 0.000000 12 H 4.892103 0.000000 13 C 2.213559 3.498676 0.000000 14 H 2.542215 4.065124 1.122008 0.000000 15 H 2.569315 4.274713 1.123104 1.793492 0.000000 16 C 3.503481 2.211316 1.512307 2.164100 2.158525 17 H 4.246432 2.476114 2.163922 2.278646 2.799950 18 H 4.104282 2.628232 2.150738 2.952149 2.248115 19 C 4.427372 2.964201 4.270555 4.493610 5.336285 20 C 2.972925 4.504156 3.853814 3.879555 4.817944 21 O 4.081126 4.167922 4.632952 4.820463 5.644102 22 O 5.538302 3.096555 5.244763 5.551406 6.272087 23 O 3.138190 5.666003 4.589848 4.572008 5.413251 16 17 18 19 20 16 C 0.000000 17 H 1.118226 0.000000 18 H 1.125242 1.804198 0.000000 19 C 3.924261 4.211980 4.835258 0.000000 20 C 4.349976 4.785785 5.325294 2.286877 0.000000 21 O 4.711069 5.141054 5.631034 1.408305 1.412041 22 O 4.633459 4.879146 5.409067 1.223422 3.419879 23 O 5.337128 5.828789 6.259351 3.415381 1.221730 21 22 23 21 O 0.000000 22 O 2.243207 0.000000 23 O 2.240942 4.454013 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 -0.857983 0.839146 1.352303 2 6 0 -1.348064 1.334670 0.145070 3 6 0 -1.244843 -1.358265 0.438489 4 6 0 -0.825797 -0.552978 1.511993 5 1 0 -0.370607 1.499312 2.086634 6 1 0 -0.333829 -0.992776 2.395419 7 6 0 0.254000 0.651774 -1.055730 8 1 0 -0.139859 1.248732 -1.882390 9 6 0 0.307448 -0.752701 -1.004684 10 1 0 -0.137130 -1.451626 -1.715427 11 1 0 -1.055687 -2.446157 0.465730 12 1 0 -1.271012 2.410129 -0.084533 13 6 0 -2.323039 -0.902143 -0.488045 14 1 0 -2.137821 -1.291506 -1.523899 15 1 0 -3.296414 -1.353616 -0.156267 16 6 0 -2.464875 0.602910 -0.530141 17 1 0 -2.580271 0.942818 -1.589185 18 1 0 -3.409527 0.885329 0.012114 19 6 0 1.410371 1.158659 -0.259163 20 6 0 1.515578 -1.125601 -0.229258 21 8 0 2.157003 0.056624 0.200600 22 8 0 1.819369 2.269218 0.050906 23 8 0 2.048050 -2.178775 0.086844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541441 0.8617770 0.6527831 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 468.7353429265 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.024044 0.000016 -0.005786 Ang= 2.83 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) = -0.491088338208E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344067 -0.009692824 0.001256234 2 6 -0.003846680 0.001572184 -0.002729608 3 6 0.004239567 0.006033858 0.009480828 4 6 -0.003134690 -0.002368607 -0.010799281 5 1 -0.000472177 -0.000391874 -0.000669842 6 1 -0.000813823 -0.000172123 -0.002476167 7 6 -0.001215733 0.004631794 -0.000840401 8 1 -0.001235342 0.000073049 -0.000946385 9 6 -0.003126404 -0.004179555 0.003337809 10 1 0.002305607 0.000036541 -0.001536031 11 1 0.000632533 0.002322685 -0.000238862 12 1 0.000669010 0.000211396 0.000191888 13 6 0.002720659 -0.004714607 0.003194132 14 1 -0.001027282 -0.001829834 -0.000690150 15 1 -0.000923830 -0.001384451 0.001512226 16 6 0.001811492 0.006343287 0.002519449 17 1 0.001071192 0.001781864 -0.001498719 18 1 -0.001288906 0.001986790 -0.000227257 19 6 0.003472417 0.001860880 -0.000280187 20 6 0.001197351 0.000481128 0.001141032 21 8 0.001471456 0.000673574 0.002582865 22 8 -0.001435530 -0.006638135 -0.002230896 23 8 -0.000726819 0.003362979 -0.000052676 ------------------------------------------------------------------- Cartesian Forces: Max 0.010799281 RMS 0.003151981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014784592 RMS 0.001884265 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 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 --- -0.08301 0.00123 0.00321 0.00782 0.00915 Eigenvalues --- 0.01187 0.01802 0.01969 0.02048 0.02237 Eigenvalues --- 0.02604 0.02963 0.03216 0.03650 0.03757 Eigenvalues --- 0.04221 0.04698 0.05074 0.05088 0.05402 Eigenvalues --- 0.06903 0.07059 0.07338 0.07553 0.08143 Eigenvalues --- 0.08485 0.08617 0.08808 0.09737 0.10786 Eigenvalues --- 0.11344 0.12720 0.13242 0.15094 0.15636 Eigenvalues --- 0.15785 0.20338 0.22700 0.24981 0.25240 Eigenvalues --- 0.29525 0.30007 0.31207 0.31297 0.31387 Eigenvalues --- 0.31431 0.32001 0.32270 0.33158 0.33338 Eigenvalues --- 0.33475 0.33539 0.33844 0.33907 0.33955 Eigenvalues --- 0.37349 0.43559 0.46741 0.49969 0.55337 Eigenvalues --- 0.58942 0.95192 1.02821 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R13 1 0.54872 0.53372 0.15464 -0.15010 -0.14153 R1 D3 D65 D6 D20 1 -0.13653 -0.13545 -0.13092 -0.12638 0.12558 RFO step: Lambda0=2.480872232D-06 Lambda=-3.15989093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04632747 RMS(Int)= 0.00086631 Iteration 2 RMS(Cart)= 0.00115795 RMS(Int)= 0.00030889 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00030889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00193 0.00000 0.00086 0.00079 2.63500 R2 2.64868 -0.00457 0.00000 -0.00783 -0.00815 2.64053 R3 2.08093 -0.00090 0.00000 -0.00142 -0.00142 2.07951 R4 3.99751 0.00019 0.00000 0.05287 0.05279 4.05030 R5 2.08322 0.00026 0.00000 -0.00001 -0.00001 2.08321 R6 2.82743 -0.00409 0.00000 -0.00930 -0.00918 2.81825 R7 2.65673 -0.01478 0.00000 -0.02559 -0.02582 2.63091 R8 4.16558 -0.00094 0.00000 -0.03779 -0.03769 4.12789 R9 2.08730 -0.00220 0.00000 -0.00420 -0.00420 2.08309 R10 2.82134 -0.00163 0.00000 -0.00377 -0.00368 2.81766 R11 2.08376 -0.00218 0.00000 -0.00368 -0.00368 2.08008 R12 2.06565 0.00111 0.00000 0.00064 0.00064 2.06629 R13 2.65774 0.00163 0.00000 0.00422 0.00402 2.66176 R14 2.82111 0.00113 0.00000 -0.00329 -0.00343 2.81767 R15 2.06257 0.00015 0.00000 0.00138 0.00138 2.06395 R16 2.80287 0.00156 0.00000 0.00771 0.00771 2.81058 R17 2.12029 0.00097 0.00000 0.00179 0.00179 2.12208 R18 2.12236 0.00171 0.00000 0.00501 0.00501 2.12737 R19 2.85785 0.00740 0.00000 0.02032 0.02061 2.87846 R20 2.11314 0.00200 0.00000 0.00644 0.00644 2.11958 R21 2.12640 0.00147 0.00000 0.00264 0.00264 2.12903 R22 2.66131 -0.00167 0.00000 -0.00022 -0.00007 2.66124 R23 2.31193 -0.00705 0.00000 -0.00530 -0.00530 2.30663 R24 2.66837 -0.00112 0.00000 -0.00437 -0.00413 2.66424 R25 2.30873 -0.00331 0.00000 -0.00224 -0.00224 2.30649 A1 2.04858 0.00083 0.00000 0.00992 0.00984 2.05842 A2 2.11767 -0.00050 0.00000 -0.00782 -0.00782 2.10985 A3 2.10517 -0.00040 0.00000 -0.00322 -0.00318 2.10199 A4 1.68162 -0.00231 0.00000 0.00336 0.00353 1.68515 A5 2.09740 0.00200 0.00000 0.00101 0.00063 2.09802 A6 2.07076 -0.00185 0.00000 0.00722 0.00705 2.07781 A7 1.71507 -0.00054 0.00000 -0.00741 -0.00689 1.70818 A8 1.72262 0.00286 0.00000 -0.03049 -0.03121 1.69141 A9 2.02117 -0.00011 0.00000 0.00719 0.00716 2.02833 A10 1.70385 -0.00041 0.00000 -0.01343 -0.01327 1.69057 A11 2.08781 -0.00054 0.00000 0.00182 0.00145 2.08926 A12 2.11079 0.00028 0.00000 -0.00609 -0.00624 2.10455 A13 1.73769 -0.00061 0.00000 -0.01882 -0.01855 1.71915 A14 1.58912 0.00147 0.00000 0.03714 0.03659 1.62572 A15 2.02626 0.00013 0.00000 0.00272 0.00326 2.02952 A16 2.06585 0.00300 0.00000 0.00185 0.00161 2.06746 A17 2.09170 -0.00006 0.00000 0.00610 0.00618 2.09788 A18 2.11330 -0.00294 0.00000 -0.00818 -0.00803 2.10527 A19 1.55090 0.00009 0.00000 0.00106 0.00136 1.55226 A20 1.90769 -0.00098 0.00000 -0.01301 -0.01382 1.89386 A21 1.74582 0.00178 0.00000 -0.00478 -0.00437 1.74145 A22 2.19753 0.00122 0.00000 0.00178 0.00159 2.19912 A23 2.09116 0.00051 0.00000 0.00812 0.00820 2.09936 A24 1.86530 -0.00205 0.00000 -0.00071 -0.00072 1.86459 A25 1.84558 0.00013 0.00000 0.01573 0.01503 1.86061 A26 1.53437 0.00072 0.00000 0.00809 0.00842 1.54278 A27 1.73377 -0.00013 0.00000 0.01154 0.01207 1.74584 A28 2.21474 0.00019 0.00000 -0.00696 -0.00738 2.20736 A29 1.87653 -0.00090 0.00000 -0.00585 -0.00594 1.87059 A30 2.10740 0.00039 0.00000 -0.00247 -0.00268 2.10473 A31 1.92592 -0.00022 0.00000 -0.00508 -0.00488 1.92104 A32 1.89627 -0.00090 0.00000 -0.01219 -0.01183 1.88444 A33 1.97040 -0.00002 0.00000 0.00858 0.00756 1.97795 A34 1.85074 -0.00028 0.00000 0.00173 0.00152 1.85226 A35 1.91255 0.00049 0.00000 0.00473 0.00492 1.91747 A36 1.90392 0.00093 0.00000 0.00171 0.00217 1.90609 A37 1.98686 -0.00261 0.00000 -0.00390 -0.00503 1.98183 A38 1.93452 -0.00018 0.00000 -0.00766 -0.00721 1.92731 A39 1.86127 0.00027 0.00000 0.00450 0.00474 1.86601 A40 1.91618 0.00216 0.00000 0.00545 0.00551 1.92169 A41 1.89136 0.00107 0.00000 0.00885 0.00943 1.90079 A42 1.86865 -0.00066 0.00000 -0.00716 -0.00735 1.86130 A43 1.89564 0.00308 0.00000 0.00796 0.00754 1.90319 A44 2.34956 -0.00028 0.00000 0.00098 0.00119 2.35075 A45 2.03796 -0.00279 0.00000 -0.00893 -0.00872 2.02924 A46 1.89512 0.00201 0.00000 0.00688 0.00668 1.90179 A47 2.35604 0.00007 0.00000 -0.00248 -0.00238 2.35365 A48 2.03196 -0.00209 0.00000 -0.00442 -0.00432 2.02764 A49 1.89120 -0.00211 0.00000 -0.00656 -0.00663 1.88457 D1 -1.19465 -0.00035 0.00000 0.02560 0.02615 -1.16849 D2 -2.99960 0.00123 0.00000 0.03202 0.03195 -2.96764 D3 0.61253 0.00117 0.00000 -0.00618 -0.00649 0.60604 D4 1.78370 -0.00085 0.00000 0.01765 0.01808 1.80178 D5 -0.02125 0.00072 0.00000 0.02407 0.02388 0.00263 D6 -2.69231 0.00067 0.00000 -0.01413 -0.01456 -2.70687 D7 0.03538 -0.00022 0.00000 -0.01854 -0.01874 0.01664 D8 3.01070 -0.00045 0.00000 -0.02085 -0.02112 2.98958 D9 -2.94420 0.00029 0.00000 -0.01018 -0.01024 -2.95444 D10 0.03113 0.00006 0.00000 -0.01250 -0.01262 0.01851 D11 -2.96356 -0.00197 0.00000 -0.06673 -0.06657 -3.03013 D12 1.08696 -0.00309 0.00000 -0.06590 -0.06552 1.02144 D13 -0.86744 -0.00128 0.00000 -0.05864 -0.05832 -0.92576 D14 -0.83749 -0.00057 0.00000 -0.06652 -0.06661 -0.90410 D15 -3.07016 -0.00169 0.00000 -0.06568 -0.06555 -3.13571 D16 1.25863 0.00011 0.00000 -0.05842 -0.05836 1.20027 D17 1.21945 -0.00011 0.00000 -0.06836 -0.06804 1.15141 D18 -1.01321 -0.00124 0.00000 -0.06752 -0.06698 -1.08019 D19 -2.96761 0.00057 0.00000 -0.06026 -0.05978 -3.02739 D20 -0.71790 0.00162 0.00000 0.06626 0.06609 -0.65181 D21 -2.88821 0.00088 0.00000 0.06806 0.06825 -2.81996 D22 1.36687 0.00160 0.00000 0.07800 0.07803 1.44490 D23 1.06556 0.00010 0.00000 0.05414 0.05355 1.11911 D24 -1.10475 -0.00065 0.00000 0.05594 0.05571 -1.04903 D25 -3.13286 0.00007 0.00000 0.06588 0.06550 -3.06736 D26 2.87413 0.00098 0.00000 0.03134 0.03088 2.90501 D27 0.70382 0.00024 0.00000 0.03314 0.03304 0.73686 D28 -1.32429 0.00096 0.00000 0.04308 0.04282 -1.28146 D29 1.10169 0.00094 0.00000 0.03178 0.03123 1.13292 D30 -1.87149 0.00089 0.00000 0.03269 0.03221 -1.83929 D31 2.94475 -0.00020 0.00000 0.00153 0.00140 2.94614 D32 -0.02844 -0.00025 0.00000 0.00244 0.00238 -0.02606 D33 -0.57107 -0.00059 0.00000 -0.00267 -0.00257 -0.57364 D34 2.73893 -0.00065 0.00000 -0.00176 -0.00159 2.73734 D35 -0.93177 -0.00036 0.00000 -0.05629 -0.05650 -0.98828 D36 3.11963 -0.00083 0.00000 -0.05435 -0.05435 3.06528 D37 1.01081 -0.00134 0.00000 -0.05386 -0.05391 0.95690 D38 -3.05913 0.00048 0.00000 -0.04948 -0.04990 -3.10903 D39 0.99227 0.00001 0.00000 -0.04753 -0.04775 0.94453 D40 -1.11654 -0.00050 0.00000 -0.04704 -0.04731 -1.16386 D41 1.18734 0.00012 0.00000 -0.05761 -0.05817 1.12917 D42 -1.04444 -0.00034 0.00000 -0.05566 -0.05601 -1.10045 D43 3.12993 -0.00086 0.00000 -0.05518 -0.05558 3.07435 D44 2.56861 0.00130 0.00000 0.06362 0.06343 2.63204 D45 -1.69245 0.00032 0.00000 0.05587 0.05588 -1.63656 D46 0.42187 0.00085 0.00000 0.05510 0.05524 0.47710 D47 0.83137 0.00086 0.00000 0.05739 0.05753 0.88889 D48 2.85349 -0.00012 0.00000 0.04963 0.04998 2.90348 D49 -1.31538 0.00040 0.00000 0.04887 0.04934 -1.26604 D50 -0.93466 0.00078 0.00000 0.05946 0.05931 -0.87535 D51 1.08747 -0.00020 0.00000 0.05171 0.05176 1.13923 D52 -3.08140 0.00033 0.00000 0.05094 0.05112 -3.03029 D53 -0.07294 -0.00051 0.00000 0.05842 0.05839 -0.01455 D54 1.66292 0.00062 0.00000 0.07892 0.07848 1.74140 D55 -1.91272 -0.00008 0.00000 0.04140 0.04109 -1.87163 D56 -1.87335 -0.00046 0.00000 0.06680 0.06712 -1.80623 D57 -0.13749 0.00067 0.00000 0.08730 0.08721 -0.05028 D58 2.57006 -0.00003 0.00000 0.04978 0.04982 2.61987 D59 1.80155 0.00015 0.00000 0.04706 0.04725 1.84880 D60 -2.74578 0.00129 0.00000 0.06756 0.06734 -2.67844 D61 -0.03823 0.00059 0.00000 0.03004 0.02995 -0.00828 D62 2.02952 -0.00164 0.00000 -0.05510 -0.05581 1.97372 D63 -1.11894 -0.00102 0.00000 -0.05268 -0.05318 -1.17212 D64 -2.60473 -0.00038 0.00000 -0.05487 -0.05499 -2.65973 D65 0.52999 0.00024 0.00000 -0.05245 -0.05237 0.47762 D66 0.04237 -0.00063 0.00000 -0.03866 -0.03869 0.00368 D67 -3.10609 0.00000 0.00000 -0.03624 -0.03607 3.14103 D68 -1.89605 -0.00003 0.00000 -0.03150 -0.03101 -1.92706 D69 1.25911 0.00016 0.00000 -0.02897 -0.02848 1.23063 D70 0.02193 -0.00021 0.00000 -0.01152 -0.01162 0.01031 D71 -3.10609 -0.00001 0.00000 -0.00899 -0.00909 -3.11518 D72 2.76145 -0.00089 0.00000 -0.04754 -0.04770 2.71375 D73 -0.36657 -0.00069 0.00000 -0.04500 -0.04517 -0.41174 D74 0.19332 -0.00018 0.00000 -0.07836 -0.07848 0.11484 D75 2.37346 -0.00067 0.00000 -0.08712 -0.08743 2.28603 D76 -1.87430 0.00035 0.00000 -0.08765 -0.08775 -1.96206 D77 -1.96084 -0.00025 0.00000 -0.08134 -0.08121 -2.04205 D78 0.21930 -0.00073 0.00000 -0.09010 -0.09016 0.12914 D79 2.25472 0.00029 0.00000 -0.09063 -0.09049 2.16424 D80 2.30328 -0.00070 0.00000 -0.08700 -0.08701 2.21627 D81 -1.79976 -0.00118 0.00000 -0.09576 -0.09596 -1.89573 D82 0.23566 -0.00017 0.00000 -0.09628 -0.09629 0.13937 D83 -0.02871 0.00049 0.00000 0.03164 0.03150 0.00279 D84 3.11836 -0.00001 0.00000 0.02968 0.02939 -3.13544 D85 0.00502 -0.00021 0.00000 -0.01323 -0.01297 -0.00796 D86 3.13589 -0.00036 0.00000 -0.01524 -0.01497 3.12092 Item Value Threshold Converged? Maximum Force 0.014785 0.000450 NO RMS Force 0.001884 0.000300 NO Maximum Displacement 0.212359 0.001800 NO RMS Displacement 0.046266 0.001200 NO Predicted change in Energy=-1.995221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908933 0.702473 1.415454 2 6 0 -1.330653 1.350602 0.255118 3 6 0 -1.330792 -1.363409 0.275795 4 6 0 -0.920271 -0.694752 1.425856 5 1 0 -0.429272 1.262137 2.232549 6 1 0 -0.463669 -1.245948 2.262100 7 6 0 0.291772 0.706180 -0.988389 8 1 0 -0.085142 1.356690 -1.782344 9 6 0 0.307112 -0.702124 -1.009317 10 1 0 -0.092722 -1.344119 -1.797268 11 1 0 -1.174975 -2.451405 0.191475 12 1 0 -1.184629 2.437466 0.142606 13 6 0 -2.374164 -0.775084 -0.612150 14 1 0 -2.212661 -1.110927 -1.671468 15 1 0 -3.371754 -1.193214 -0.300208 16 6 0 -2.427946 0.746069 -0.553971 17 1 0 -2.429378 1.171776 -1.591674 18 1 0 -3.398710 1.059010 -0.075438 19 6 0 1.443627 1.138058 -0.145811 20 6 0 1.470275 -1.140891 -0.192877 21 8 0 2.127752 -0.002633 0.316810 22 8 0 1.894343 2.217138 0.203975 23 8 0 1.957521 -2.220727 0.100846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394381 0.000000 3 C 2.396802 2.714090 0.000000 4 C 1.397311 2.392178 1.392217 0.000000 5 H 1.100428 2.174981 3.396338 2.172843 0.000000 6 H 2.170580 3.394365 2.170508 1.100730 2.508495 7 C 2.687037 2.143328 2.917889 3.043064 3.347153 8 H 3.366384 2.388009 3.631325 3.898513 4.030723 9 C 3.054697 2.914576 2.184386 2.727012 3.861383 10 H 3.895681 3.606423 2.414701 3.390434 4.810952 11 H 3.393501 3.805725 1.102326 2.162035 4.302609 12 H 2.169412 1.102386 3.806016 3.395204 2.513926 13 C 2.905384 2.521827 1.491040 2.504741 4.003147 14 H 3.810146 3.247891 2.152504 3.381847 4.904411 15 H 3.550016 3.308396 2.127504 3.039330 4.593670 16 C 2.487556 1.491355 2.518364 2.875546 3.467811 17 H 3.402179 2.156344 3.334892 3.855752 4.316627 18 H 2.923845 2.114511 3.204335 3.387067 3.766381 19 C 2.856890 2.811146 3.759320 3.378956 3.029808 20 C 3.412529 3.775372 2.848709 2.921309 3.907110 21 O 3.305397 3.714245 3.716843 3.316543 3.436287 22 O 3.408849 3.339775 4.819437 4.230148 3.228982 23 O 4.299984 4.856983 3.402734 3.516524 4.729829 6 7 8 9 10 6 H 0.000000 7 C 3.866158 0.000000 8 H 4.824369 1.093431 0.000000 9 C 3.404706 1.408543 2.233864 0.000000 10 H 4.077464 2.237375 2.700861 1.092196 0.000000 11 H 2.499314 3.676108 4.425526 2.588140 2.520407 12 H 4.310404 2.540918 2.466248 3.661863 4.388138 13 C 3.483249 3.072933 3.339676 2.711513 2.633112 14 H 4.306990 3.168700 3.260025 2.637198 2.136433 15 H 3.876230 4.183625 4.415943 3.778631 3.607770 16 C 3.969480 2.754484 2.714864 3.128121 3.371638 17 H 4.955904 2.825844 2.359235 3.367346 3.439762 18 H 4.403565 3.818067 3.739235 4.207949 4.435007 19 C 3.888354 1.491048 2.250150 2.328858 3.353935 20 C 3.126994 2.330961 3.344195 1.487294 2.249074 21 O 3.470656 2.361521 3.339328 2.358524 3.346554 22 O 4.667876 2.504587 2.933291 3.537439 4.542682 23 O 3.388713 3.539483 4.529547 2.502493 2.928272 11 12 13 14 15 11 H 0.000000 12 H 4.889124 0.000000 13 C 2.212220 3.507866 0.000000 14 H 2.518775 4.115678 1.122955 0.000000 15 H 2.578882 4.261624 1.125756 1.797393 0.000000 16 C 3.514180 2.211759 1.523215 2.177976 2.171632 17 H 4.228545 2.481753 2.180087 2.294355 2.854669 18 H 4.164042 2.617220 2.168330 2.943238 2.263573 19 C 4.455903 2.946078 4.295708 4.555656 5.352248 20 C 2.976998 4.468300 3.884497 3.968772 4.843501 21 O 4.113417 4.117803 4.661212 4.901097 5.660633 22 O 5.587142 3.087455 5.276325 5.608991 6.294162 23 O 3.142285 5.619041 4.621876 4.665101 5.442223 16 17 18 19 20 16 C 0.000000 17 H 1.121632 0.000000 18 H 1.126636 1.803134 0.000000 19 C 3.912713 4.134226 4.843493 0.000000 20 C 4.345933 4.744720 5.344191 2.279591 0.000000 21 O 4.698213 5.078286 5.641164 1.408269 1.409855 22 O 4.628251 4.797052 5.425472 1.220619 3.407886 23 O 5.335071 5.798154 6.283070 3.406812 1.220544 21 22 23 21 O 0.000000 22 O 2.234859 0.000000 23 O 2.235076 4.439513 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 -0.845987 0.735919 1.408643 2 6 0 -1.317028 1.347592 0.247492 3 6 0 -1.288320 -1.364680 0.342583 4 6 0 -0.842474 -0.660523 1.457775 5 1 0 -0.342241 1.322520 2.191638 6 1 0 -0.349568 -1.183986 2.291224 7 6 0 0.264862 0.684013 -1.037474 8 1 0 -0.147878 1.308666 -1.834372 9 6 0 0.293987 -0.724125 -1.020329 10 1 0 -0.128059 -1.391469 -1.774929 11 1 0 -1.124481 -2.453098 0.282385 12 1 0 -1.186521 2.432223 0.099851 13 6 0 -2.369860 -0.811009 -0.521662 14 1 0 -2.244192 -1.174641 -1.576653 15 1 0 -3.350847 -1.229590 -0.161409 16 6 0 -2.437190 0.710606 -0.503258 17 1 0 -2.481417 1.107279 -1.551472 18 1 0 -3.392772 1.027662 0.002358 19 6 0 1.442569 1.149857 -0.250570 20 6 0 1.491037 -1.129172 -0.236078 21 8 0 2.155108 0.028890 0.217344 22 8 0 1.894728 2.242396 0.052451 23 8 0 1.999963 -2.195840 0.068786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583100 0.8581854 0.6509477 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 468.6270627191 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.019460 0.000141 0.010739 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511085414943E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188959 -0.000264139 -0.000438943 2 6 -0.001035569 0.000140338 0.000697061 3 6 -0.000057012 0.000208948 -0.000567126 4 6 -0.000059187 -0.000487874 -0.000141295 5 1 -0.000094386 0.000037796 0.000059016 6 1 0.000099952 -0.000067020 -0.000047730 7 6 0.000590259 -0.000105208 -0.001039472 8 1 -0.000742284 -0.000166918 0.000147873 9 6 -0.000771724 0.000145659 0.001325557 10 1 0.000530669 -0.000050240 -0.000274036 11 1 0.000061756 0.000090826 -0.000530077 12 1 0.000247275 -0.000023475 0.000271364 13 6 0.000182968 0.000398147 0.000435543 14 1 -0.000386197 -0.000214716 0.000066938 15 1 0.000177331 0.000221570 0.000608367 16 6 0.000275792 -0.000174708 -0.000069579 17 1 0.000678967 -0.000237552 -0.000027011 18 1 -0.000195344 0.000195140 -0.000528217 19 6 0.000201644 -0.000047626 0.000026679 20 6 0.000127738 0.000324119 -0.000083785 21 8 -0.000062195 0.000094751 0.000157641 22 8 0.000163962 -0.000032700 -0.000262052 23 8 -0.000123376 0.000014882 0.000213281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325557 RMS 0.000383030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535424 RMS 0.000160439 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 8 10 11 21 22 24 25 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 --- -0.08277 0.00128 0.00261 0.00790 0.00930 Eigenvalues --- 0.01131 0.01796 0.01960 0.02055 0.02241 Eigenvalues --- 0.02610 0.02916 0.03219 0.03679 0.03744 Eigenvalues --- 0.04179 0.04684 0.05063 0.05089 0.05381 Eigenvalues --- 0.06916 0.07091 0.07375 0.07542 0.08144 Eigenvalues --- 0.08514 0.08651 0.08815 0.09768 0.10787 Eigenvalues --- 0.11365 0.12812 0.13104 0.15096 0.15624 Eigenvalues --- 0.15771 0.20368 0.22697 0.24980 0.25242 Eigenvalues --- 0.29588 0.30052 0.31207 0.31298 0.31387 Eigenvalues --- 0.31430 0.32076 0.32272 0.33166 0.33354 Eigenvalues --- 0.33481 0.33552 0.33844 0.33910 0.33957 Eigenvalues --- 0.37449 0.43551 0.46736 0.50279 0.55429 Eigenvalues --- 0.58953 0.95196 1.02866 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R13 1 0.54435 0.53925 0.15465 -0.14801 -0.14130 R1 D3 D65 D6 D20 1 -0.13680 -0.13614 -0.12823 -0.12619 0.12320 RFO step: Lambda0=1.065264184D-07 Lambda=-8.71987928D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03910786 RMS(Int)= 0.00102107 Iteration 2 RMS(Cart)= 0.00124535 RMS(Int)= 0.00033105 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00033105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00009 0.00000 -0.00420 -0.00432 2.63067 R2 2.64053 0.00013 0.00000 0.00079 0.00062 2.64116 R3 2.07951 0.00002 0.00000 0.00163 0.00163 2.08113 R4 4.05030 0.00020 0.00000 0.06879 0.06873 4.11904 R5 2.08321 -0.00002 0.00000 -0.00058 -0.00058 2.08263 R6 2.81825 -0.00031 0.00000 -0.00124 -0.00120 2.81705 R7 2.63091 -0.00038 0.00000 0.00982 0.00978 2.64069 R8 4.12789 -0.00042 0.00000 -0.08236 -0.08230 4.04559 R9 2.08309 -0.00004 0.00000 0.00183 0.00183 2.08492 R10 2.81766 -0.00054 0.00000 -0.00126 -0.00116 2.81649 R11 2.08008 0.00004 0.00000 0.00120 0.00120 2.08127 R12 2.06629 0.00005 0.00000 -0.00226 -0.00226 2.06402 R13 2.66176 -0.00031 0.00000 -0.00227 -0.00232 2.65944 R14 2.81767 0.00015 0.00000 -0.00545 -0.00548 2.81219 R15 2.06395 0.00003 0.00000 0.00335 0.00335 2.06731 R16 2.81058 0.00007 0.00000 0.00779 0.00779 2.81836 R17 2.12208 -0.00005 0.00000 -0.00169 -0.00169 2.12039 R18 2.12737 -0.00007 0.00000 -0.00144 -0.00144 2.12593 R19 2.87846 -0.00035 0.00000 -0.01006 -0.00989 2.86857 R20 2.11958 -0.00007 0.00000 0.00006 0.00006 2.11964 R21 2.12903 0.00000 0.00000 -0.00198 -0.00198 2.12705 R22 2.66124 -0.00017 0.00000 0.00341 0.00345 2.66470 R23 2.30663 -0.00004 0.00000 0.00132 0.00132 2.30795 R24 2.66424 -0.00003 0.00000 -0.00206 -0.00201 2.66223 R25 2.30649 -0.00001 0.00000 0.00073 0.00073 2.30722 A1 2.05842 -0.00002 0.00000 0.00429 0.00406 2.06248 A2 2.10985 -0.00001 0.00000 -0.00233 -0.00224 2.10761 A3 2.10199 0.00003 0.00000 -0.00065 -0.00054 2.10145 A4 1.68515 -0.00003 0.00000 -0.00051 0.00008 1.68523 A5 2.09802 0.00000 0.00000 -0.00499 -0.00538 2.09265 A6 2.07781 -0.00001 0.00000 0.02042 0.01957 2.09738 A7 1.70818 -0.00003 0.00000 -0.00042 -0.00024 1.70794 A8 1.69141 -0.00015 0.00000 -0.04755 -0.04784 1.64357 A9 2.02833 0.00009 0.00000 0.00461 0.00452 2.03285 A10 1.69057 -0.00004 0.00000 0.00143 0.00190 1.69248 A11 2.08926 0.00004 0.00000 0.00371 0.00341 2.09267 A12 2.10455 -0.00002 0.00000 -0.01028 -0.01091 2.09364 A13 1.71915 -0.00007 0.00000 -0.00018 0.00006 1.71920 A14 1.62572 0.00005 0.00000 0.03482 0.03432 1.66004 A15 2.02952 -0.00001 0.00000 -0.00666 -0.00648 2.02304 A16 2.06746 -0.00004 0.00000 -0.00671 -0.00684 2.06062 A17 2.09788 0.00009 0.00000 0.00306 0.00313 2.10101 A18 2.10527 -0.00005 0.00000 0.00303 0.00309 2.10836 A19 1.55226 0.00000 0.00000 -0.01459 -0.01432 1.53794 A20 1.89386 -0.00015 0.00000 -0.01972 -0.02019 1.87368 A21 1.74145 0.00009 0.00000 -0.00830 -0.00806 1.73339 A22 2.19912 -0.00003 0.00000 0.00386 0.00301 2.20213 A23 2.09936 0.00007 0.00000 0.01256 0.01227 2.11163 A24 1.86459 -0.00001 0.00000 0.00630 0.00636 1.87095 A25 1.86061 0.00018 0.00000 0.02113 0.02069 1.88130 A26 1.54278 -0.00008 0.00000 0.00449 0.00477 1.54755 A27 1.74584 0.00004 0.00000 0.01318 0.01344 1.75927 A28 2.20736 -0.00010 0.00000 -0.00886 -0.00941 2.19795 A29 1.87059 -0.00003 0.00000 -0.00527 -0.00526 1.86532 A30 2.10473 0.00006 0.00000 -0.00396 -0.00425 2.10048 A31 1.92104 -0.00016 0.00000 -0.00242 -0.00191 1.91913 A32 1.88444 -0.00007 0.00000 -0.00666 -0.00617 1.87827 A33 1.97795 0.00021 0.00000 0.00752 0.00590 1.98385 A34 1.85226 0.00009 0.00000 0.00778 0.00754 1.85979 A35 1.91747 -0.00003 0.00000 -0.00247 -0.00210 1.91537 A36 1.90609 -0.00005 0.00000 -0.00378 -0.00317 1.90292 A37 1.98183 -0.00002 0.00000 0.00206 0.00033 1.98215 A38 1.92731 -0.00005 0.00000 -0.00496 -0.00443 1.92288 A39 1.86601 0.00006 0.00000 0.01285 0.01331 1.87933 A40 1.92169 0.00000 0.00000 -0.00774 -0.00736 1.91433 A41 1.90079 -0.00002 0.00000 0.00088 0.00143 1.90222 A42 1.86130 0.00003 0.00000 -0.00264 -0.00288 1.85842 A43 1.90319 0.00007 0.00000 -0.00192 -0.00198 1.90120 A44 2.35075 -0.00004 0.00000 0.00271 0.00275 2.35350 A45 2.02924 -0.00004 0.00000 -0.00080 -0.00077 2.02847 A46 1.90179 0.00009 0.00000 0.00088 0.00083 1.90262 A47 2.35365 0.00000 0.00000 -0.00257 -0.00256 2.35110 A48 2.02764 -0.00008 0.00000 0.00178 0.00180 2.02944 A49 1.88457 -0.00012 0.00000 0.00008 0.00008 1.88465 D1 -1.16849 0.00007 0.00000 0.02198 0.02229 -1.14621 D2 -2.96764 0.00012 0.00000 0.02406 0.02387 -2.94377 D3 0.60604 -0.00013 0.00000 -0.02908 -0.02939 0.57665 D4 1.80178 0.00008 0.00000 0.03055 0.03089 1.83267 D5 0.00263 0.00013 0.00000 0.03263 0.03248 0.03510 D6 -2.70687 -0.00011 0.00000 -0.02052 -0.02079 -2.72766 D7 0.01664 -0.00005 0.00000 -0.00276 -0.00279 0.01385 D8 2.98958 -0.00004 0.00000 -0.00660 -0.00655 2.98303 D9 -2.95444 -0.00005 0.00000 -0.01112 -0.01119 -2.96562 D10 0.01851 -0.00005 0.00000 -0.01495 -0.01495 0.00356 D11 -3.03013 -0.00022 0.00000 -0.04253 -0.04235 -3.07248 D12 1.02144 -0.00015 0.00000 -0.03605 -0.03562 0.98583 D13 -0.92576 -0.00014 0.00000 -0.03317 -0.03303 -0.95879 D14 -0.90410 -0.00023 0.00000 -0.04790 -0.04793 -0.95204 D15 -3.13571 -0.00017 0.00000 -0.04142 -0.04120 3.10627 D16 1.20027 -0.00015 0.00000 -0.03854 -0.03862 1.16166 D17 1.15141 -0.00018 0.00000 -0.05369 -0.05323 1.09819 D18 -1.08019 -0.00011 0.00000 -0.04721 -0.04650 -1.12669 D19 -3.02739 -0.00009 0.00000 -0.04433 -0.04391 -3.07130 D20 -0.65181 0.00028 0.00000 0.08722 0.08729 -0.56452 D21 -2.81996 0.00033 0.00000 0.09979 0.10017 -2.71979 D22 1.44490 0.00029 0.00000 0.09830 0.09845 1.54335 D23 1.11911 0.00016 0.00000 0.06333 0.06287 1.18199 D24 -1.04903 0.00021 0.00000 0.07590 0.07575 -0.97328 D25 -3.06736 0.00017 0.00000 0.07441 0.07404 -2.99332 D26 2.90501 0.00006 0.00000 0.03870 0.03836 2.94337 D27 0.73686 0.00011 0.00000 0.05126 0.05124 0.78810 D28 -1.28146 0.00007 0.00000 0.04978 0.04953 -1.23194 D29 1.13292 0.00010 0.00000 0.02164 0.02136 1.15428 D30 -1.83929 0.00008 0.00000 0.02550 0.02514 -1.81414 D31 2.94614 0.00000 0.00000 0.02329 0.02352 2.96967 D32 -0.02606 -0.00001 0.00000 0.02715 0.02731 0.00125 D33 -0.57364 0.00006 0.00000 -0.01821 -0.01788 -0.59152 D34 2.73734 0.00004 0.00000 -0.01435 -0.01410 2.72324 D35 -0.98828 -0.00024 0.00000 -0.03717 -0.03763 -1.02590 D36 3.06528 -0.00014 0.00000 -0.03349 -0.03363 3.03165 D37 0.95690 -0.00020 0.00000 -0.03127 -0.03131 0.92559 D38 -3.10903 -0.00026 0.00000 -0.04134 -0.04166 3.13249 D39 0.94453 -0.00016 0.00000 -0.03766 -0.03766 0.90687 D40 -1.16386 -0.00022 0.00000 -0.03544 -0.03534 -1.19920 D41 1.12917 -0.00025 0.00000 -0.04135 -0.04208 1.08709 D42 -1.10045 -0.00016 0.00000 -0.03767 -0.03808 -1.13854 D43 3.07435 -0.00021 0.00000 -0.03545 -0.03576 3.03859 D44 2.63204 0.00015 0.00000 0.07778 0.07757 2.70961 D45 -1.63656 0.00014 0.00000 0.08204 0.08207 -1.55449 D46 0.47710 0.00016 0.00000 0.07742 0.07750 0.55461 D47 0.88889 0.00017 0.00000 0.05652 0.05648 0.94538 D48 2.90348 0.00015 0.00000 0.06077 0.06099 2.96447 D49 -1.26604 0.00017 0.00000 0.05615 0.05642 -1.20962 D50 -0.87535 0.00022 0.00000 0.03984 0.03987 -0.83548 D51 1.13923 0.00020 0.00000 0.04410 0.04438 1.18361 D52 -3.03029 0.00022 0.00000 0.03947 0.03981 -2.99048 D53 -0.01455 0.00016 0.00000 0.03840 0.03847 0.02392 D54 1.74140 0.00016 0.00000 0.05748 0.05715 1.79855 D55 -1.87163 0.00004 0.00000 0.01708 0.01695 -1.85468 D56 -1.80623 0.00029 0.00000 0.07210 0.07242 -1.73381 D57 -0.05028 0.00030 0.00000 0.09119 0.09109 0.04081 D58 2.61987 0.00018 0.00000 0.05078 0.05090 2.67077 D59 1.84880 0.00019 0.00000 0.02355 0.02373 1.87254 D60 -2.67844 0.00020 0.00000 0.04263 0.04241 -2.63603 D61 -0.00828 0.00008 0.00000 0.00223 0.00221 -0.00607 D62 1.97372 -0.00024 0.00000 -0.01929 -0.01962 1.95409 D63 -1.17212 -0.00021 0.00000 -0.02049 -0.02073 -1.19285 D64 -2.65973 -0.00017 0.00000 -0.03870 -0.03884 -2.69857 D65 0.47762 -0.00014 0.00000 -0.03990 -0.03995 0.43767 D66 0.00368 -0.00011 0.00000 0.00358 0.00364 0.00732 D67 3.14103 -0.00009 0.00000 0.00238 0.00253 -3.13962 D68 -1.92706 -0.00023 0.00000 -0.03402 -0.03375 -1.96081 D69 1.23063 -0.00023 0.00000 -0.04163 -0.04137 1.18926 D70 0.01031 -0.00002 0.00000 -0.00733 -0.00738 0.00293 D71 -3.11518 -0.00002 0.00000 -0.01494 -0.01500 -3.13019 D72 2.71375 -0.00018 0.00000 -0.04644 -0.04653 2.66723 D73 -0.41174 -0.00018 0.00000 -0.05405 -0.05415 -0.46589 D74 0.11484 -0.00025 0.00000 -0.10583 -0.10584 0.00900 D75 2.28603 -0.00033 0.00000 -0.11688 -0.11710 2.16893 D76 -1.96206 -0.00030 0.00000 -0.12394 -0.12390 -2.08595 D77 -2.04205 -0.00017 0.00000 -0.10620 -0.10600 -2.14805 D78 0.12914 -0.00025 0.00000 -0.11725 -0.11725 0.01189 D79 2.16424 -0.00022 0.00000 -0.12431 -0.12405 2.04019 D80 2.21627 -0.00024 0.00000 -0.11202 -0.11207 2.10420 D81 -1.89573 -0.00032 0.00000 -0.12307 -0.12332 -2.01905 D82 0.13937 -0.00029 0.00000 -0.13013 -0.13012 0.00925 D83 0.00279 0.00010 0.00000 -0.00814 -0.00824 -0.00545 D84 -3.13544 0.00008 0.00000 -0.00720 -0.00737 3.14037 D85 -0.00796 -0.00005 0.00000 0.00953 0.00962 0.00167 D86 3.12092 -0.00005 0.00000 0.01550 0.01562 3.13654 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.197637 0.001800 NO RMS Displacement 0.039158 0.001200 NO Predicted change in Energy=-5.692533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915009 0.675884 1.435410 2 6 0 -1.343673 1.346025 0.293008 3 6 0 -1.317977 -1.365809 0.246751 4 6 0 -0.908987 -0.721627 1.417420 5 1 0 -0.448356 1.224583 2.268476 6 1 0 -0.440319 -1.287203 2.238075 7 6 0 0.287486 0.700778 -1.000851 8 1 0 -0.130469 1.336629 -1.784421 9 6 0 0.299333 -0.706456 -0.991284 10 1 0 -0.077422 -1.357060 -1.785981 11 1 0 -1.173076 -2.454176 0.138500 12 1 0 -1.186840 2.433121 0.202412 13 6 0 -2.387011 -0.763742 -0.599444 14 1 0 -2.283458 -1.120074 -1.658370 15 1 0 -3.375167 -1.150760 -0.226118 16 6 0 -2.406252 0.753803 -0.568640 17 1 0 -2.324794 1.153944 -1.613334 18 1 0 -3.400894 1.099476 -0.170971 19 6 0 1.441480 1.156104 -0.178925 20 6 0 1.470220 -1.123962 -0.167254 21 8 0 2.133772 0.026247 0.303286 22 8 0 1.892909 2.244023 0.143971 23 8 0 1.951233 -2.197381 0.159955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392093 0.000000 3 C 2.396623 2.712350 0.000000 4 C 1.397640 2.393416 1.397394 0.000000 5 H 1.101288 2.172283 3.399080 2.173525 0.000000 6 H 2.173318 3.396060 2.177576 1.101363 2.511983 7 C 2.716980 2.179701 2.899104 3.050053 3.391804 8 H 3.379260 2.405756 3.583155 3.885137 4.066888 9 C 3.045379 2.926013 2.140833 2.694832 3.861863 10 H 3.900227 3.637617 2.381397 3.370022 4.820901 11 H 3.397918 3.807165 1.103294 2.169586 4.312225 12 H 2.163806 1.102080 3.801451 3.392032 2.504903 13 C 2.894813 2.517169 1.490424 2.500813 3.992090 14 H 3.830090 3.282181 2.149889 3.392405 4.927995 15 H 3.485639 3.260429 2.121764 2.994564 4.520119 16 C 2.499218 1.490717 2.518324 2.891908 3.479111 17 H 3.392768 2.152588 3.289795 3.835068 4.312129 18 H 2.989901 2.123257 3.254330 3.471167 3.831975 19 C 2.896503 2.831230 3.762426 3.405714 3.092885 20 C 3.390766 3.772356 2.829123 2.886814 3.889650 21 O 3.316443 3.719481 3.722309 3.325506 3.459098 22 O 3.465729 3.362153 4.832311 4.274034 3.321791 23 O 4.254148 4.840437 3.374430 3.455419 4.681209 6 7 8 9 10 6 H 0.000000 7 C 3.869420 0.000000 8 H 4.812585 1.092233 0.000000 9 C 3.363497 1.407317 2.233381 0.000000 10 H 4.040990 2.232551 2.694211 1.093971 0.000000 11 H 2.511369 3.658566 4.376626 2.549299 2.471386 12 H 4.306045 2.573420 2.503142 3.672950 4.421537 13 C 3.480680 3.075530 3.302682 2.715375 2.663475 14 H 4.313627 3.218321 3.269043 2.699424 2.222396 15 H 3.834605 4.176534 4.375326 3.779528 3.653883 16 C 3.988515 2.728707 2.645183 3.103413 3.370625 17 H 4.933944 2.721121 2.208553 3.276290 3.374260 18 H 4.501638 3.801554 3.654469 4.198331 4.437149 19 C 3.918266 1.488149 2.254159 2.331000 3.347490 20 C 3.076104 2.328824 3.351408 1.491414 2.251623 21 O 3.477715 2.358927 3.347000 2.361765 3.341848 22 O 4.722158 2.503917 2.938727 3.540285 4.535936 23 O 3.296441 3.537633 4.539086 2.505391 2.933981 11 12 13 14 15 11 H 0.000000 12 H 4.887734 0.000000 13 C 2.208114 3.507608 0.000000 14 H 2.498303 4.158157 1.122060 0.000000 15 H 2.584771 4.220973 1.124993 1.801143 0.000000 16 C 3.508831 2.213954 1.517979 2.171176 2.164135 17 H 4.172998 2.495629 2.170107 2.274840 2.887788 18 H 4.205637 2.611524 2.164054 2.896104 2.251059 19 C 4.468869 2.946906 4.303486 4.609220 5.340781 20 C 2.974891 4.455273 3.898048 4.039003 4.845819 21 O 4.137015 4.102400 4.677230 4.967300 5.658093 22 O 5.610113 3.086102 5.283656 5.657528 6.278068 23 O 3.134918 5.593822 4.631670 4.732811 5.441967 16 17 18 19 20 16 C 0.000000 17 H 1.121666 0.000000 18 H 1.125586 1.800381 0.000000 19 C 3.888285 4.030180 4.842711 0.000000 20 C 4.325985 4.656408 5.354572 2.280277 0.000000 21 O 4.679894 4.982363 5.657673 1.410097 1.408789 22 O 4.605578 4.697383 5.425267 1.221317 3.408643 23 O 5.313003 5.714922 6.294762 3.408893 1.220929 21 22 23 21 O 0.000000 22 O 2.236499 0.000000 23 O 2.235706 4.441815 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 -0.842475 0.677957 1.447688 2 6 0 -1.310071 1.349005 0.321202 3 6 0 -1.295491 -1.362925 0.275776 4 6 0 -0.841964 -0.719576 1.430385 5 1 0 -0.343932 1.225450 2.262883 6 1 0 -0.345728 -1.286365 2.233816 7 6 0 0.270705 0.697401 -1.030705 8 1 0 -0.173259 1.334305 -1.798964 9 6 0 0.278005 -0.709862 -1.020675 10 1 0 -0.129657 -1.359553 -1.800729 11 1 0 -1.158403 -2.451847 0.163023 12 1 0 -1.152863 2.435500 0.224268 13 6 0 -2.392494 -0.757562 -0.531369 14 1 0 -2.328758 -1.114796 -1.593132 15 1 0 -3.367758 -1.140934 -0.122109 16 6 0 -2.405332 0.760057 -0.500857 17 1 0 -2.360531 1.159375 -1.548078 18 1 0 -3.383648 1.109406 -0.067502 19 6 0 1.455401 1.149114 -0.251578 20 6 0 1.476629 -1.131032 -0.239502 21 8 0 2.160843 0.017092 0.205862 22 8 0 1.922048 2.235614 0.053993 23 8 0 1.965492 -2.205957 0.070686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572476 0.8592235 0.6518043 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 468.7052754145 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010100 -0.000229 0.005117 Ang= -1.30 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) = -0.513759756244E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570017 -0.001200949 0.000430063 2 6 0.000726100 0.000218099 -0.001213774 3 6 0.000851749 0.000347572 0.003871854 4 6 -0.000618131 -0.000811833 -0.002566679 5 1 -0.000132796 -0.000314260 -0.000385538 6 1 -0.000414648 0.000197519 -0.000641867 7 6 -0.000960367 0.001863216 0.001395217 8 1 0.000641446 0.000321746 -0.000214930 9 6 0.001014310 -0.001720577 -0.000420852 10 1 0.000425519 0.000066726 0.000015162 11 1 0.000427684 0.000531492 0.000251630 12 1 -0.000360753 0.000147076 -0.000110164 13 6 0.000157439 -0.002529274 0.000020990 14 1 -0.000224726 -0.000672668 -0.000435661 15 1 -0.000530541 -0.000645611 0.000254275 16 6 0.000370876 0.002814102 0.000797761 17 1 -0.000025618 0.000958484 -0.000434987 18 1 -0.000146257 0.000699310 0.000338779 19 6 0.000475635 0.000558708 -0.000146694 20 6 0.000260745 -0.000295530 0.000015891 21 8 -0.000642082 0.000049860 0.000141835 22 8 -0.000394542 -0.001599728 -0.000579785 23 8 -0.000331026 0.001016520 -0.000382526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871854 RMS 0.000963814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901325 RMS 0.000562764 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 4 5 6 8 10 11 21 22 25 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08411 0.00090 0.00425 0.00805 0.00961 Eigenvalues --- 0.01167 0.01777 0.01868 0.02060 0.02245 Eigenvalues --- 0.02635 0.02823 0.03209 0.03693 0.03738 Eigenvalues --- 0.04160 0.04621 0.05068 0.05136 0.05388 Eigenvalues --- 0.06911 0.07131 0.07414 0.07615 0.08105 Eigenvalues --- 0.08457 0.08673 0.08906 0.09765 0.10830 Eigenvalues --- 0.11384 0.12880 0.13041 0.15111 0.15523 Eigenvalues --- 0.15783 0.20408 0.22686 0.24974 0.25254 Eigenvalues --- 0.29611 0.30199 0.31207 0.31299 0.31387 Eigenvalues --- 0.31448 0.32192 0.32504 0.33168 0.33365 Eigenvalues --- 0.33491 0.33563 0.33846 0.33915 0.33980 Eigenvalues --- 0.37749 0.43552 0.46699 0.50623 0.55606 Eigenvalues --- 0.59032 0.95200 1.02989 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.55592 0.52641 0.15219 -0.14727 -0.14314 R1 D3 D65 D6 D20 1 -0.13538 -0.13494 -0.12925 -0.12605 0.12334 RFO step: Lambda0=1.694318891D-08 Lambda=-3.05965842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02236335 RMS(Int)= 0.00022292 Iteration 2 RMS(Cart)= 0.00031805 RMS(Int)= 0.00006786 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63067 0.00025 0.00000 0.00156 0.00159 2.63226 R2 2.64116 -0.00043 0.00000 -0.00115 -0.00114 2.64002 R3 2.08113 -0.00050 0.00000 -0.00167 -0.00167 2.07946 R4 4.11904 -0.00029 0.00000 -0.02785 -0.02788 4.09115 R5 2.08263 0.00010 0.00000 0.00065 0.00065 2.08328 R6 2.81705 -0.00092 0.00000 -0.00133 -0.00130 2.81575 R7 2.64069 -0.00338 0.00000 -0.01045 -0.01046 2.63023 R8 4.04559 0.00075 0.00000 0.03790 0.03789 4.08347 R9 2.08492 -0.00049 0.00000 -0.00205 -0.00205 2.08288 R10 2.81649 0.00069 0.00000 0.00070 0.00072 2.81722 R11 2.08127 -0.00076 0.00000 -0.00206 -0.00206 2.07921 R12 2.06402 0.00010 0.00000 0.00125 0.00125 2.06527 R13 2.65944 0.00155 0.00000 0.00346 0.00339 2.66283 R14 2.81219 -0.00063 0.00000 0.00080 0.00080 2.81300 R15 2.06731 -0.00020 0.00000 -0.00230 -0.00230 2.06501 R16 2.81836 -0.00060 0.00000 -0.00557 -0.00557 2.81280 R17 2.12039 0.00060 0.00000 0.00118 0.00118 2.12157 R18 2.12593 0.00077 0.00000 0.00297 0.00297 2.12890 R19 2.86857 0.00390 0.00000 0.01394 0.01401 2.88257 R20 2.11964 0.00075 0.00000 0.00219 0.00219 2.12183 R21 2.12705 0.00046 0.00000 0.00125 0.00125 2.12829 R22 2.66470 -0.00054 0.00000 -0.00273 -0.00274 2.66196 R23 2.30795 -0.00172 0.00000 -0.00202 -0.00202 2.30594 R24 2.66223 -0.00058 0.00000 -0.00022 -0.00023 2.66200 R25 2.30722 -0.00113 0.00000 -0.00116 -0.00116 2.30606 A1 2.06248 0.00047 0.00000 0.00189 0.00188 2.06436 A2 2.10761 -0.00018 0.00000 -0.00090 -0.00091 2.10670 A3 2.10145 -0.00032 0.00000 -0.00197 -0.00197 2.09948 A4 1.68523 -0.00057 0.00000 0.00117 0.00118 1.68641 A5 2.09265 0.00058 0.00000 0.00147 0.00140 2.09404 A6 2.09738 -0.00048 0.00000 -0.00268 -0.00274 2.09464 A7 1.70794 -0.00004 0.00000 0.00626 0.00636 1.71429 A8 1.64357 0.00090 0.00000 0.01027 0.01018 1.65375 A9 2.03285 -0.00021 0.00000 -0.00528 -0.00532 2.02754 A10 1.69248 -0.00023 0.00000 -0.00072 -0.00076 1.69172 A11 2.09267 -0.00007 0.00000 0.00085 0.00083 2.09351 A12 2.09364 -0.00005 0.00000 -0.00223 -0.00231 2.09134 A13 1.71920 -0.00007 0.00000 -0.00767 -0.00759 1.71161 A14 1.66004 0.00037 0.00000 -0.00404 -0.00408 1.65596 A15 2.02304 0.00010 0.00000 0.00637 0.00639 2.02944 A16 2.06062 0.00086 0.00000 0.00277 0.00273 2.06335 A17 2.10101 -0.00023 0.00000 -0.00075 -0.00074 2.10027 A18 2.10836 -0.00063 0.00000 -0.00140 -0.00138 2.10699 A19 1.53794 0.00002 0.00000 0.00504 0.00520 1.54315 A20 1.87368 0.00004 0.00000 0.00140 0.00111 1.87479 A21 1.73339 0.00033 0.00000 0.01805 0.01820 1.75159 A22 2.20213 0.00047 0.00000 0.00155 0.00143 2.20355 A23 2.11163 -0.00012 0.00000 -0.00912 -0.00928 2.10235 A24 1.87095 -0.00052 0.00000 -0.00380 -0.00381 1.86715 A25 1.88130 -0.00017 0.00000 -0.00087 -0.00116 1.88014 A26 1.54755 0.00032 0.00000 -0.00005 0.00009 1.54764 A27 1.75927 -0.00010 0.00000 -0.01973 -0.01961 1.73967 A28 2.19795 0.00024 0.00000 0.00406 0.00400 2.20195 A29 1.86532 -0.00017 0.00000 0.00229 0.00229 1.86761 A30 2.10048 -0.00011 0.00000 0.00358 0.00344 2.10392 A31 1.91913 0.00014 0.00000 0.00192 0.00196 1.92108 A32 1.87827 -0.00021 0.00000 -0.00397 -0.00394 1.87432 A33 1.98385 -0.00048 0.00000 -0.00274 -0.00285 1.98101 A34 1.85979 -0.00024 0.00000 -0.00186 -0.00188 1.85791 A35 1.91537 0.00032 0.00000 0.00460 0.00462 1.91999 A36 1.90292 0.00048 0.00000 0.00190 0.00193 1.90485 A37 1.98215 -0.00054 0.00000 -0.00041 -0.00050 1.98165 A38 1.92288 -0.00020 0.00000 -0.00334 -0.00332 1.91957 A39 1.87933 -0.00021 0.00000 -0.00424 -0.00421 1.87511 A40 1.91433 0.00071 0.00000 0.00572 0.00572 1.92005 A41 1.90222 0.00046 0.00000 0.00310 0.00315 1.90537 A42 1.85842 -0.00021 0.00000 -0.00099 -0.00103 1.85739 A43 1.90120 0.00038 0.00000 0.00150 0.00148 1.90268 A44 2.35350 -0.00002 0.00000 -0.00150 -0.00150 2.35200 A45 2.02847 -0.00035 0.00000 -0.00002 -0.00002 2.02846 A46 1.90262 0.00016 0.00000 -0.00014 -0.00016 1.90246 A47 2.35110 -0.00002 0.00000 0.00104 0.00104 2.35214 A48 2.02944 -0.00014 0.00000 -0.00089 -0.00088 2.02856 A49 1.88465 0.00016 0.00000 0.00023 0.00019 1.88484 D1 -1.14621 -0.00009 0.00000 -0.00414 -0.00403 -1.15024 D2 -2.94377 0.00016 0.00000 -0.01262 -0.01263 -2.95640 D3 0.57665 0.00052 0.00000 0.00809 0.00806 0.58471 D4 1.83267 -0.00030 0.00000 -0.01109 -0.01102 1.82165 D5 0.03510 -0.00005 0.00000 -0.01957 -0.01962 0.01549 D6 -2.72766 0.00032 0.00000 0.00114 0.00108 -2.72659 D7 0.01385 -0.00013 0.00000 -0.01502 -0.01506 -0.00121 D8 2.98303 -0.00017 0.00000 -0.01112 -0.01117 2.97186 D9 -2.96562 0.00006 0.00000 -0.00819 -0.00820 -2.97382 D10 0.00356 0.00002 0.00000 -0.00429 -0.00431 -0.00076 D11 -3.07248 -0.00024 0.00000 0.03163 0.03159 -3.04089 D12 0.98583 -0.00076 0.00000 0.02784 0.02791 1.01374 D13 -0.95879 -0.00034 0.00000 0.02433 0.02435 -0.93443 D14 -0.95204 0.00021 0.00000 0.03479 0.03473 -0.91731 D15 3.10627 -0.00031 0.00000 0.03100 0.03105 3.13732 D16 1.16166 0.00012 0.00000 0.02749 0.02749 1.18915 D17 1.09819 0.00017 0.00000 0.03235 0.03234 1.13053 D18 -1.12669 -0.00035 0.00000 0.02856 0.02866 -1.09803 D19 -3.07130 0.00007 0.00000 0.02505 0.02511 -3.04620 D20 -0.56452 0.00014 0.00000 0.01535 0.01536 -0.54916 D21 -2.71979 -0.00024 0.00000 0.01071 0.01077 -2.70903 D22 1.54335 0.00023 0.00000 0.01604 0.01608 1.55943 D23 1.18199 -0.00007 0.00000 0.02245 0.02237 1.20436 D24 -0.97328 -0.00045 0.00000 0.01781 0.01778 -0.95550 D25 -2.99332 0.00002 0.00000 0.02314 0.02309 -2.97023 D26 2.94337 0.00032 0.00000 0.03398 0.03390 2.97727 D27 0.78810 -0.00006 0.00000 0.02934 0.02931 0.81741 D28 -1.23194 0.00041 0.00000 0.03467 0.03462 -1.19732 D29 1.15428 0.00007 0.00000 -0.00557 -0.00567 1.14861 D30 -1.81414 0.00007 0.00000 -0.00956 -0.00963 -1.82378 D31 2.96967 -0.00017 0.00000 -0.01488 -0.01491 2.95476 D32 0.00125 -0.00017 0.00000 -0.01887 -0.01888 -0.01763 D33 -0.59152 -0.00021 0.00000 0.00013 0.00010 -0.59142 D34 2.72324 -0.00022 0.00000 -0.00386 -0.00386 2.71938 D35 -1.02590 0.00030 0.00000 0.03336 0.03331 -0.99260 D36 3.03165 -0.00003 0.00000 0.02921 0.02924 3.06089 D37 0.92559 0.00002 0.00000 0.02726 0.02729 0.95288 D38 3.13249 0.00045 0.00000 0.03447 0.03440 -3.11629 D39 0.90687 0.00011 0.00000 0.03032 0.03033 0.93720 D40 -1.19920 0.00017 0.00000 0.02837 0.02838 -1.17082 D41 1.08709 0.00028 0.00000 0.03015 0.03002 1.11711 D42 -1.13854 -0.00006 0.00000 0.02600 0.02595 -1.11259 D43 3.03859 0.00000 0.00000 0.02405 0.02400 3.06259 D44 2.70961 0.00029 0.00000 0.02597 0.02593 2.73554 D45 -1.55449 -0.00005 0.00000 0.02256 0.02254 -1.53195 D46 0.55461 0.00011 0.00000 0.02045 0.02045 0.57505 D47 0.94538 0.00034 0.00000 0.02971 0.02974 0.97512 D48 2.96447 0.00001 0.00000 0.02631 0.02635 2.99082 D49 -1.20962 0.00016 0.00000 0.02420 0.02425 -1.18537 D50 -0.83548 0.00021 0.00000 0.03921 0.03921 -0.79627 D51 1.18361 -0.00013 0.00000 0.03581 0.03582 1.21943 D52 -2.99048 0.00003 0.00000 0.03370 0.03373 -2.95675 D53 0.02392 -0.00027 0.00000 -0.03653 -0.03655 -0.01262 D54 1.79855 0.00012 0.00000 -0.03536 -0.03546 1.76309 D55 -1.85468 -0.00001 0.00000 -0.01484 -0.01490 -1.86958 D56 -1.73381 -0.00055 0.00000 -0.04501 -0.04498 -1.77879 D57 0.04081 -0.00015 0.00000 -0.04385 -0.04389 -0.00308 D58 2.67077 -0.00029 0.00000 -0.02332 -0.02333 2.64744 D59 1.87254 -0.00010 0.00000 -0.01721 -0.01718 1.85536 D60 -2.63603 0.00030 0.00000 -0.01604 -0.01608 -2.65211 D61 -0.00607 0.00016 0.00000 0.00449 0.00448 -0.00159 D62 1.95409 -0.00020 0.00000 -0.00316 -0.00335 1.95074 D63 -1.19285 -0.00015 0.00000 -0.00942 -0.00955 -1.20240 D64 -2.69857 0.00000 0.00000 0.01202 0.01187 -2.68670 D65 0.43767 0.00005 0.00000 0.00576 0.00568 0.44334 D66 0.00732 -0.00022 0.00000 -0.01072 -0.01067 -0.00334 D67 -3.13962 -0.00017 0.00000 -0.01699 -0.01687 3.12670 D68 -1.96081 0.00023 0.00000 0.01139 0.01155 -1.94926 D69 1.18926 0.00023 0.00000 0.01000 0.01014 1.19940 D70 0.00293 -0.00005 0.00000 0.00315 0.00310 0.00603 D71 -3.13019 -0.00005 0.00000 0.00176 0.00170 -3.12849 D72 2.66723 -0.00005 0.00000 0.02249 0.02249 2.68972 D73 -0.46589 -0.00005 0.00000 0.02110 0.02109 -0.44480 D74 0.00900 0.00011 0.00000 -0.02533 -0.02532 -0.01633 D75 2.16893 -0.00001 0.00000 -0.02564 -0.02566 2.14327 D76 -2.08595 0.00040 0.00000 -0.02186 -0.02186 -2.10781 D77 -2.14805 0.00002 0.00000 -0.02938 -0.02936 -2.17741 D78 0.01189 -0.00009 0.00000 -0.02969 -0.02969 -0.01781 D79 2.04019 0.00032 0.00000 -0.02591 -0.02589 2.01429 D80 2.10420 -0.00014 0.00000 -0.03083 -0.03082 2.07338 D81 -2.01905 -0.00025 0.00000 -0.03113 -0.03116 -2.05021 D82 0.00925 0.00016 0.00000 -0.02735 -0.02736 -0.01811 D83 -0.00545 0.00019 0.00000 0.01265 0.01258 0.00713 D84 3.14037 0.00015 0.00000 0.01760 0.01750 -3.12532 D85 0.00167 -0.00009 0.00000 -0.00987 -0.00979 -0.00813 D86 3.13654 -0.00009 0.00000 -0.00875 -0.00867 3.12787 Item Value Threshold Converged? Maximum Force 0.003901 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.081963 0.001800 NO RMS Displacement 0.022364 0.001200 NO Predicted change in Energy=-1.606955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924525 0.682072 1.428527 2 6 0 -1.347287 1.345672 0.279106 3 6 0 -1.314312 -1.369185 0.258753 4 6 0 -0.906889 -0.714810 1.417660 5 1 0 -0.464708 1.236507 2.260426 6 1 0 -0.432694 -1.271006 2.240086 7 6 0 0.293649 0.721296 -0.987571 8 1 0 -0.099909 1.376511 -1.768740 9 6 0 0.299448 -0.687676 -1.006449 10 1 0 -0.091636 -1.323465 -1.804533 11 1 0 -1.147642 -2.453430 0.151514 12 1 0 -1.209203 2.435788 0.190095 13 6 0 -2.393734 -0.780750 -0.584513 14 1 0 -2.311977 -1.162934 -1.636973 15 1 0 -3.377029 -1.157260 -0.183859 16 6 0 -2.403960 0.744607 -0.582492 17 1 0 -2.308622 1.130869 -1.632469 18 1 0 -3.398851 1.107256 -0.198950 19 6 0 1.451644 1.149672 -0.156069 20 6 0 1.462086 -1.129234 -0.188626 21 8 0 2.128170 0.006382 0.312426 22 8 0 1.918020 2.226740 0.177739 23 8 0 1.936691 -2.211255 0.116583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392932 0.000000 3 C 2.393316 2.715133 0.000000 4 C 1.397036 2.394962 1.391857 0.000000 5 H 1.100402 2.171748 3.393840 2.171041 0.000000 6 H 2.171414 3.395427 2.170845 1.100271 2.507800 7 C 2.706108 2.164946 2.917014 3.047759 3.374913 8 H 3.374130 2.398036 3.622754 3.895894 4.048069 9 C 3.050152 2.915286 2.160881 2.707821 3.867672 10 H 3.894684 3.611441 2.398786 3.378998 4.818354 11 H 3.392922 3.806483 1.102210 2.164229 4.304596 12 H 2.165704 1.102426 3.807043 3.394787 2.505757 13 C 2.889768 2.522412 1.490807 2.494746 3.985493 14 H 3.837494 3.300771 2.152127 3.392030 4.935528 15 H 3.463771 3.255589 2.120288 2.976948 4.492912 16 C 2.497366 1.490030 2.522527 2.893394 3.476327 17 H 3.389224 2.150448 3.288714 3.830754 4.308806 18 H 2.991948 2.119975 3.269183 3.484714 3.830722 19 C 2.894093 2.839332 3.763938 3.393464 3.085352 20 C 3.404692 3.773130 2.822430 2.892049 3.912432 21 O 3.319817 3.724729 3.707525 3.309568 3.468563 22 O 3.468506 3.383605 4.835825 4.262656 3.315952 23 O 4.275406 4.843826 3.361296 3.466713 4.716974 6 7 8 9 10 6 H 0.000000 7 C 3.861944 0.000000 8 H 4.815680 1.092895 0.000000 9 C 3.378801 1.409110 2.236391 0.000000 10 H 4.059312 2.235379 2.700227 1.092755 0.000000 11 H 2.504278 3.667932 4.410621 2.559850 2.493610 12 H 4.306477 2.566115 2.487898 3.669301 4.399941 13 C 3.473383 3.104936 3.364195 2.727622 2.661324 14 H 4.309868 3.280447 3.370369 2.728180 2.232433 15 H 3.815436 4.201048 4.435241 3.796530 3.667154 16 C 3.989427 2.727953 2.667422 3.088622 3.334239 17 H 4.927960 2.712095 2.226506 3.240530 3.311856 18 H 4.516980 3.795451 3.663299 4.189421 4.407264 19 C 3.892553 1.488575 2.249329 2.329496 3.348964 20 C 3.083656 2.329812 3.348933 1.488468 2.250097 21 O 3.450451 2.359356 3.342580 2.359104 3.343284 22 O 4.691839 2.502577 2.929796 3.537782 4.535646 23 O 3.317728 3.538163 4.535884 2.502610 2.931376 11 12 13 14 15 11 H 0.000000 12 H 4.889758 0.000000 13 C 2.211863 3.514150 0.000000 14 H 2.493941 4.183908 1.122684 0.000000 15 H 2.600519 4.212992 1.126566 1.801641 0.000000 16 C 3.513480 2.210074 1.525393 2.181537 2.173216 17 H 4.168653 2.496653 2.181683 2.293809 2.911270 18 H 4.227204 2.590543 2.173359 2.898788 2.264672 19 C 4.453453 2.975573 4.324007 4.658977 5.351522 20 C 2.946162 4.470861 3.891725 4.042573 4.839199 21 O 4.099697 4.129774 4.676718 4.988222 5.648679 22 O 5.594905 3.134227 5.311992 5.716287 6.294422 23 O 3.094023 5.612224 4.614159 4.714351 5.425568 16 17 18 19 20 16 C 0.000000 17 H 1.122826 0.000000 18 H 1.126245 1.801147 0.000000 19 C 3.900205 4.039767 4.850870 0.000000 20 C 4.314247 4.627202 5.350767 2.279163 0.000000 21 O 4.678253 4.973149 5.658744 1.408647 1.408668 22 O 4.631866 4.726764 5.446490 1.220250 3.406562 23 O 5.297837 5.679054 6.291271 3.406675 1.220315 21 22 23 21 O 0.000000 22 O 2.234344 0.000000 23 O 2.234487 4.438455 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 -0.850592 0.708832 1.432255 2 6 0 -1.309119 1.360897 0.289966 3 6 0 -1.297219 -1.354173 0.304204 4 6 0 -0.843814 -0.688171 1.439163 5 1 0 -0.357245 1.270272 2.239893 6 1 0 -0.344752 -1.237470 2.251447 7 6 0 0.280852 0.707214 -1.025966 8 1 0 -0.135413 1.355412 -1.801197 9 6 0 0.275424 -0.701886 -1.026483 10 1 0 -0.148638 -1.344783 -1.801705 11 1 0 -1.142604 -2.441002 0.205389 12 1 0 -1.166142 2.448642 0.181751 13 6 0 -2.401608 -0.768095 -0.507795 14 1 0 -2.360321 -1.164454 -1.557374 15 1 0 -3.372771 -1.131577 -0.067484 16 6 0 -2.400335 0.757194 -0.525498 17 1 0 -2.339635 1.129117 -1.583197 18 1 0 -3.378163 1.132658 -0.111607 19 6 0 1.470955 1.137053 -0.241908 20 6 0 1.463166 -1.142094 -0.244804 21 8 0 2.155188 -0.005444 0.217233 22 8 0 1.956996 2.214593 0.060882 23 8 0 1.940245 -2.223829 0.057546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576333 0.8583230 0.6510412 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 468.6335786567 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003383 0.000542 0.003443 Ang= 0.56 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) = -0.514865625386E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020701 0.000573826 -0.000100337 2 6 0.000147721 -0.000081872 0.000444848 3 6 -0.001030370 -0.000452599 -0.000950395 4 6 0.000374451 0.000350054 0.000796111 5 1 0.000059025 0.000125710 0.000152887 6 1 0.000182296 -0.000089655 0.000254815 7 6 -0.000514945 -0.000850294 -0.000287193 8 1 -0.000029044 -0.000120799 -0.000068910 9 6 -0.000231205 0.000928572 -0.000368525 10 1 -0.000034993 -0.000000581 -0.000138841 11 1 0.000044670 -0.000153405 -0.000143492 12 1 0.000195941 -0.000056215 -0.000027081 13 6 -0.000075024 0.001312850 -0.000141271 14 1 -0.000063657 0.000331513 0.000216235 15 1 0.000249974 0.000329674 -0.000168437 16 6 -0.000194475 -0.001507772 -0.000309364 17 1 -0.000152888 -0.000346750 0.000158257 18 1 0.000066697 -0.000356195 -0.000077116 19 6 -0.000056410 -0.000213939 -0.000124518 20 6 -0.000061533 0.000223376 0.000149179 21 8 0.000506356 -0.000027618 0.000409656 22 8 0.000295684 0.000674520 0.000243761 23 8 0.000342432 -0.000592403 0.000079733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507772 RMS 0.000425570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838761 RMS 0.000255202 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 4 5 6 8 10 11 13 14 20 25 26 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08525 0.00034 0.00404 0.00772 0.00945 Eigenvalues --- 0.01160 0.01786 0.01877 0.02061 0.02250 Eigenvalues --- 0.02669 0.02834 0.03218 0.03690 0.03733 Eigenvalues --- 0.04149 0.04609 0.05065 0.05123 0.05388 Eigenvalues --- 0.06905 0.07141 0.07386 0.07646 0.08137 Eigenvalues --- 0.08439 0.08659 0.08950 0.09731 0.10814 Eigenvalues --- 0.11378 0.12878 0.13030 0.15096 0.15523 Eigenvalues --- 0.15776 0.20395 0.22725 0.24972 0.25272 Eigenvalues --- 0.29622 0.30245 0.31207 0.31301 0.31387 Eigenvalues --- 0.31463 0.32211 0.32811 0.33172 0.33377 Eigenvalues --- 0.33495 0.33572 0.33847 0.33920 0.34006 Eigenvalues --- 0.37875 0.43551 0.46749 0.50750 0.55834 Eigenvalues --- 0.59229 0.95204 1.03090 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.55219 0.53082 0.15364 -0.14454 -0.14401 D3 R1 D6 D20 D65 1 -0.13732 -0.13565 -0.12811 0.12731 -0.12584 RFO step: Lambda0=1.720837580D-07 Lambda=-3.65673135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00464074 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 -0.00020 0.00000 0.00027 0.00027 2.63253 R2 2.64002 0.00016 0.00000 0.00019 0.00019 2.64021 R3 2.07946 0.00020 0.00000 0.00050 0.00050 2.07996 R4 4.09115 0.00002 0.00000 -0.00548 -0.00548 4.08567 R5 2.08328 -0.00003 0.00000 0.00000 0.00000 2.08329 R6 2.81575 0.00058 0.00000 0.00128 0.00128 2.81703 R7 2.63023 0.00124 0.00000 0.00246 0.00246 2.63269 R8 4.08347 0.00022 0.00000 0.00457 0.00457 4.08804 R9 2.08288 0.00017 0.00000 0.00029 0.00029 2.08317 R10 2.81722 -0.00007 0.00000 -0.00050 -0.00050 2.81672 R11 2.07921 0.00031 0.00000 0.00072 0.00072 2.07993 R12 2.06527 -0.00001 0.00000 0.00013 0.00013 2.06540 R13 2.66283 -0.00076 0.00000 -0.00114 -0.00114 2.66169 R14 2.81300 0.00062 0.00000 0.00184 0.00184 2.81484 R15 2.06501 0.00011 0.00000 0.00031 0.00031 2.06532 R16 2.81280 0.00069 0.00000 0.00187 0.00187 2.81467 R17 2.12157 -0.00032 0.00000 -0.00065 -0.00065 2.12092 R18 2.12890 -0.00039 0.00000 -0.00100 -0.00100 2.12790 R19 2.88257 -0.00184 0.00000 -0.00532 -0.00532 2.87725 R20 2.12183 -0.00028 0.00000 -0.00069 -0.00069 2.12114 R21 2.12829 -0.00020 0.00000 -0.00043 -0.00043 2.12787 R22 2.66196 0.00041 0.00000 0.00084 0.00084 2.66280 R23 2.30594 0.00078 0.00000 0.00065 0.00065 2.30659 R24 2.66200 0.00039 0.00000 0.00081 0.00081 2.66281 R25 2.30606 0.00068 0.00000 0.00066 0.00066 2.30672 A1 2.06436 -0.00021 0.00000 -0.00105 -0.00106 2.06330 A2 2.10670 0.00008 0.00000 0.00004 0.00004 2.10674 A3 2.09948 0.00014 0.00000 0.00090 0.00090 2.10038 A4 1.68641 0.00019 0.00000 0.00157 0.00157 1.68799 A5 2.09404 -0.00020 0.00000 -0.00072 -0.00072 2.09333 A6 2.09464 0.00010 0.00000 -0.00082 -0.00082 2.09382 A7 1.71429 -0.00004 0.00000 -0.00192 -0.00192 1.71237 A8 1.65375 -0.00020 0.00000 0.00138 0.00137 1.65512 A9 2.02754 0.00012 0.00000 0.00113 0.00113 2.02866 A10 1.69172 -0.00006 0.00000 -0.00267 -0.00267 1.68905 A11 2.09351 0.00001 0.00000 0.00057 0.00057 2.09407 A12 2.09134 -0.00002 0.00000 0.00129 0.00128 2.09262 A13 1.71161 -0.00001 0.00000 -0.00098 -0.00098 1.71063 A14 1.65596 -0.00002 0.00000 -0.00080 -0.00080 1.65516 A15 2.02944 0.00005 0.00000 -0.00009 -0.00009 2.02934 A16 2.06335 -0.00028 0.00000 -0.00027 -0.00027 2.06308 A17 2.10027 0.00006 0.00000 0.00016 0.00016 2.10043 A18 2.10699 0.00022 0.00000 0.00009 0.00009 2.10708 A19 1.54315 0.00005 0.00000 0.00251 0.00252 1.54566 A20 1.87479 0.00010 0.00000 0.00213 0.00212 1.87691 A21 1.75159 -0.00013 0.00000 -0.00360 -0.00360 1.74800 A22 2.20355 -0.00022 0.00000 -0.00180 -0.00180 2.20175 A23 2.10235 0.00004 0.00000 0.00101 0.00102 2.10336 A24 1.86715 0.00016 0.00000 0.00007 0.00007 1.86722 A25 1.88014 -0.00005 0.00000 -0.00211 -0.00212 1.87802 A26 1.54764 -0.00001 0.00000 -0.00099 -0.00099 1.54665 A27 1.73967 0.00008 0.00000 0.00337 0.00337 1.74304 A28 2.20195 -0.00013 0.00000 -0.00021 -0.00021 2.20174 A29 1.86761 0.00007 0.00000 -0.00007 -0.00007 1.86754 A30 2.10392 0.00005 0.00000 0.00035 0.00035 2.10427 A31 1.92108 0.00008 0.00000 0.00074 0.00075 1.92183 A32 1.87432 0.00009 0.00000 0.00109 0.00110 1.87542 A33 1.98101 0.00016 0.00000 0.00091 0.00090 1.98191 A34 1.85791 0.00006 0.00000 0.00003 0.00003 1.85794 A35 1.91999 -0.00021 0.00000 -0.00138 -0.00138 1.91861 A36 1.90485 -0.00017 0.00000 -0.00142 -0.00142 1.90343 A37 1.98165 0.00028 0.00000 0.00049 0.00048 1.98213 A38 1.91957 0.00013 0.00000 0.00173 0.00174 1.92130 A39 1.87511 0.00006 0.00000 0.00102 0.00103 1.87614 A40 1.92005 -0.00034 0.00000 -0.00171 -0.00171 1.91833 A41 1.90537 -0.00021 0.00000 -0.00179 -0.00179 1.90358 A42 1.85739 0.00008 0.00000 0.00028 0.00027 1.85767 A43 1.90268 0.00000 0.00000 0.00039 0.00039 1.90307 A44 2.35200 0.00003 0.00000 0.00004 0.00004 2.35204 A45 2.02846 -0.00002 0.00000 -0.00042 -0.00042 2.02804 A46 1.90246 0.00002 0.00000 0.00048 0.00048 1.90294 A47 2.35214 0.00000 0.00000 -0.00016 -0.00016 2.35198 A48 2.02856 -0.00003 0.00000 -0.00034 -0.00034 2.02822 A49 1.88484 -0.00026 0.00000 -0.00089 -0.00089 1.88396 D1 -1.15024 -0.00001 0.00000 -0.00022 -0.00022 -1.15046 D2 -2.95640 -0.00003 0.00000 0.00126 0.00126 -2.95514 D3 0.58471 -0.00011 0.00000 0.00217 0.00217 0.58688 D4 1.82165 0.00002 0.00000 -0.00091 -0.00091 1.82074 D5 0.01549 0.00001 0.00000 0.00058 0.00057 0.01606 D6 -2.72659 -0.00007 0.00000 0.00148 0.00148 -2.72511 D7 -0.00121 -0.00001 0.00000 -0.00036 -0.00037 -0.00158 D8 2.97186 0.00001 0.00000 -0.00049 -0.00049 2.97137 D9 -2.97382 -0.00005 0.00000 0.00040 0.00040 -2.97342 D10 -0.00076 -0.00002 0.00000 0.00028 0.00028 -0.00048 D11 -3.04089 0.00011 0.00000 -0.00492 -0.00492 -3.04581 D12 1.01374 0.00031 0.00000 -0.00438 -0.00439 1.00935 D13 -0.93443 0.00015 0.00000 -0.00367 -0.00367 -0.93810 D14 -0.91731 -0.00006 0.00000 -0.00572 -0.00572 -0.92302 D15 3.13732 0.00013 0.00000 -0.00518 -0.00518 3.13213 D16 1.18915 -0.00002 0.00000 -0.00447 -0.00447 1.18468 D17 1.13053 0.00001 0.00000 -0.00461 -0.00460 1.12593 D18 -1.09803 0.00021 0.00000 -0.00407 -0.00407 -1.10210 D19 -3.04620 0.00005 0.00000 -0.00335 -0.00335 -3.04955 D20 -0.54916 -0.00014 0.00000 -0.00778 -0.00778 -0.55694 D21 -2.70903 0.00001 0.00000 -0.00721 -0.00721 -2.71624 D22 1.55943 -0.00018 0.00000 -0.00901 -0.00901 1.55042 D23 1.20436 -0.00002 0.00000 -0.00526 -0.00527 1.19909 D24 -0.95550 0.00013 0.00000 -0.00470 -0.00470 -0.96020 D25 -2.97023 -0.00006 0.00000 -0.00650 -0.00650 -2.97673 D26 2.97727 -0.00015 0.00000 -0.00651 -0.00651 2.97076 D27 0.81741 0.00000 0.00000 -0.00595 -0.00595 0.81146 D28 -1.19732 -0.00019 0.00000 -0.00775 -0.00775 -1.20507 D29 1.14861 0.00003 0.00000 0.00107 0.00106 1.14968 D30 -1.82378 0.00002 0.00000 0.00118 0.00118 -1.82260 D31 2.95476 -0.00002 0.00000 -0.00160 -0.00161 2.95315 D32 -0.01763 -0.00003 0.00000 -0.00149 -0.00149 -0.01912 D33 -0.59142 0.00009 0.00000 0.00333 0.00333 -0.58809 D34 2.71938 0.00009 0.00000 0.00344 0.00344 2.72282 D35 -0.99260 -0.00016 0.00000 -0.00641 -0.00641 -0.99901 D36 3.06089 0.00000 0.00000 -0.00534 -0.00534 3.05555 D37 0.95288 -0.00006 0.00000 -0.00577 -0.00576 0.94711 D38 -3.11629 -0.00015 0.00000 -0.00613 -0.00613 -3.12242 D39 0.93720 0.00000 0.00000 -0.00506 -0.00506 0.93214 D40 -1.17082 -0.00006 0.00000 -0.00548 -0.00549 -1.17630 D41 1.11711 -0.00019 0.00000 -0.00571 -0.00571 1.11140 D42 -1.11259 -0.00004 0.00000 -0.00464 -0.00464 -1.11723 D43 3.06259 -0.00010 0.00000 -0.00506 -0.00506 3.05752 D44 2.73554 -0.00015 0.00000 -0.00864 -0.00864 2.72690 D45 -1.53195 0.00001 0.00000 -0.00760 -0.00760 -1.53955 D46 0.57505 -0.00005 0.00000 -0.00806 -0.00807 0.56699 D47 0.97512 -0.00006 0.00000 -0.00529 -0.00529 0.96983 D48 2.99082 0.00010 0.00000 -0.00425 -0.00425 2.98656 D49 -1.18537 0.00004 0.00000 -0.00472 -0.00471 -1.19008 D50 -0.79627 -0.00005 0.00000 -0.00375 -0.00375 -0.80002 D51 1.21943 0.00011 0.00000 -0.00271 -0.00271 1.21672 D52 -2.95675 0.00005 0.00000 -0.00318 -0.00318 -2.95993 D53 -0.01262 0.00015 0.00000 0.00670 0.00670 -0.00592 D54 1.76309 0.00004 0.00000 0.00357 0.00357 1.76666 D55 -1.86958 0.00005 0.00000 0.00381 0.00380 -1.86577 D56 -1.77879 0.00011 0.00000 0.00249 0.00250 -1.77629 D57 -0.00308 0.00000 0.00000 -0.00064 -0.00064 -0.00371 D58 2.64744 0.00001 0.00000 -0.00041 -0.00040 2.64704 D59 1.85536 0.00012 0.00000 0.00356 0.00356 1.85892 D60 -2.65211 0.00000 0.00000 0.00043 0.00043 -2.65168 D61 -0.00159 0.00001 0.00000 0.00066 0.00066 -0.00093 D62 1.95074 0.00008 0.00000 -0.00088 -0.00089 1.94986 D63 -1.20240 0.00007 0.00000 0.00040 0.00039 -1.20201 D64 -2.68670 0.00006 0.00000 0.00015 0.00015 -2.68655 D65 0.44334 0.00005 0.00000 0.00142 0.00142 0.44477 D66 -0.00334 -0.00003 0.00000 -0.00178 -0.00178 -0.00512 D67 3.12670 -0.00004 0.00000 -0.00050 -0.00050 3.12620 D68 -1.94926 0.00001 0.00000 0.00164 0.00165 -1.94761 D69 1.19940 0.00006 0.00000 0.00529 0.00529 1.20469 D70 0.00603 0.00001 0.00000 0.00066 0.00066 0.00670 D71 -3.12849 0.00007 0.00000 0.00431 0.00431 -3.12418 D72 2.68972 -0.00004 0.00000 0.00070 0.00070 2.69042 D73 -0.44480 0.00001 0.00000 0.00435 0.00434 -0.44046 D74 -0.01633 -0.00001 0.00000 0.00958 0.00958 -0.00675 D75 2.14327 0.00010 0.00000 0.01089 0.01089 2.15416 D76 -2.10781 -0.00013 0.00000 0.00922 0.00922 -2.09860 D77 -2.17741 -0.00007 0.00000 0.00899 0.00899 -2.16841 D78 -0.01781 0.00004 0.00000 0.01031 0.01031 -0.00750 D79 2.01429 -0.00019 0.00000 0.00863 0.00863 2.02293 D80 2.07338 0.00008 0.00000 0.01056 0.01056 2.08394 D81 -2.05021 0.00019 0.00000 0.01188 0.01187 -2.03833 D82 -0.01811 -0.00004 0.00000 0.01020 0.01020 -0.00791 D83 0.00713 0.00004 0.00000 0.00219 0.00219 0.00932 D84 -3.12532 0.00005 0.00000 0.00118 0.00117 -3.12414 D85 -0.00813 -0.00003 0.00000 -0.00178 -0.00177 -0.00990 D86 3.12787 -0.00007 0.00000 -0.00466 -0.00466 3.12321 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.017602 0.001800 NO RMS Displacement 0.004642 0.001200 NO Predicted change in Energy=-1.824232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921872 0.681040 1.428821 2 6 0 -1.343776 1.344492 0.278824 3 6 0 -1.318781 -1.369606 0.258306 4 6 0 -0.908031 -0.715987 1.418029 5 1 0 -0.459569 1.235271 2.259828 6 1 0 -0.434337 -1.273758 2.240186 7 6 0 0.291668 0.717886 -0.988901 8 1 0 -0.103076 1.368895 -1.773077 9 6 0 0.300940 -0.690502 -1.004699 10 1 0 -0.088237 -1.328894 -1.801861 11 1 0 -1.154128 -2.454158 0.149484 12 1 0 -1.201761 2.434022 0.188798 13 6 0 -2.394070 -0.777406 -0.587137 14 1 0 -2.308095 -1.154196 -1.640840 15 1 0 -3.379413 -1.154032 -0.193174 16 6 0 -2.404873 0.745115 -0.579679 17 1 0 -2.316419 1.133188 -1.629200 18 1 0 -3.398467 1.104014 -0.189961 19 6 0 1.449206 1.151319 -0.157638 20 6 0 1.464796 -1.127604 -0.184414 21 8 0 2.127745 0.010729 0.315833 22 8 0 1.913229 2.230582 0.173610 23 8 0 1.944050 -2.208043 0.120532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393077 0.000000 3 C 2.394325 2.714291 0.000000 4 C 1.397138 2.394418 1.393159 0.000000 5 H 1.100668 2.172126 3.395545 2.171901 0.000000 6 H 2.171921 3.395476 2.172390 1.100653 2.509233 7 C 2.705442 2.162045 2.916624 3.047718 3.374357 8 H 3.375756 2.397964 3.619923 3.895876 4.050836 9 C 3.049331 2.914399 2.163299 2.707743 3.865762 10 H 3.895137 3.612841 2.400038 3.378670 4.817692 11 H 3.394129 3.805579 1.102363 2.165873 4.306722 12 H 2.165396 1.102428 3.806062 3.394090 2.505398 13 C 2.891110 2.521003 1.490544 2.496553 3.987277 14 H 3.835691 3.295218 2.152184 3.392475 4.933743 15 H 3.469562 3.257180 2.120497 2.982547 4.500164 16 C 2.497493 1.490707 2.520687 2.892438 3.476674 17 H 3.391267 2.152031 3.289672 3.832573 4.310783 18 H 2.988794 2.121166 3.262643 3.478550 3.828292 19 C 2.891371 2.833472 3.766939 3.395015 3.081333 20 C 3.401457 3.770136 2.828934 2.892674 3.906492 21 O 3.314849 3.719106 3.713108 3.310421 3.460175 22 O 3.466185 3.377027 4.838845 4.265016 3.312570 23 O 4.274568 4.843073 3.371650 3.470460 4.712789 6 7 8 9 10 6 H 0.000000 7 C 3.862737 0.000000 8 H 4.816600 1.092962 0.000000 9 C 3.377884 1.408507 2.234893 0.000000 10 H 4.057212 2.234847 2.697983 1.092918 0.000000 11 H 2.506487 3.667167 4.406437 2.561220 2.492006 12 H 4.306364 2.561723 2.488083 3.666769 4.400249 13 C 3.475727 3.100081 3.355848 2.728551 2.663937 14 H 4.311337 3.269324 3.353443 2.725207 2.232536 15 H 3.822178 4.196915 4.426696 3.797161 3.667464 16 C 3.988797 2.727551 2.666753 3.092421 3.340965 17 H 4.930291 2.717457 2.230503 3.250603 3.325125 18 H 4.510597 3.795325 3.665518 4.191623 4.413036 19 C 3.895934 1.489549 2.250902 2.329878 3.349426 20 C 3.083302 2.330078 3.348818 1.489458 2.251347 21 O 3.452145 2.360844 3.344357 2.360666 3.345115 22 O 4.697042 2.503826 2.932164 3.538449 4.536323 23 O 3.320022 3.538682 4.535522 2.503774 2.932352 11 12 13 14 15 11 H 0.000000 12 H 4.888570 0.000000 13 C 2.211688 3.512398 0.000000 14 H 2.495356 4.176943 1.122342 0.000000 15 H 2.599929 4.214523 1.126035 1.800961 0.000000 16 C 3.511608 2.211434 1.522578 2.177800 2.169303 17 H 4.169375 2.497948 2.177681 2.287429 2.902328 18 H 4.220530 2.595746 2.169402 2.897150 2.258129 19 C 4.457705 2.965294 4.321483 4.651085 5.350838 20 C 2.954656 4.464862 3.895596 4.044328 4.844289 21 O 4.107801 4.119963 4.677961 4.986210 5.651950 22 O 5.599648 3.121663 5.308442 5.706885 6.293028 23 O 3.108073 5.607990 4.622424 4.721627 5.435863 16 17 18 19 20 16 C 0.000000 17 H 1.122461 0.000000 18 H 1.126019 1.800857 0.000000 19 C 3.898339 4.042988 4.848012 0.000000 20 C 4.317135 4.636397 5.350839 2.279134 0.000000 21 O 4.678236 4.979323 5.655981 1.409091 1.409096 22 O 4.628182 4.726978 5.442009 1.220595 3.406860 23 O 5.303260 5.690078 6.293538 3.406988 1.220666 21 22 23 21 O 0.000000 22 O 2.234724 0.000000 23 O 2.234913 4.439050 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 -0.847357 0.704886 1.433576 2 6 0 -1.305821 1.358350 0.291885 3 6 0 -1.301430 -1.355917 0.302336 4 6 0 -0.844130 -0.692239 1.438690 5 1 0 -0.351185 1.265017 2.240753 6 1 0 -0.345026 -1.244193 2.249664 7 6 0 0.277953 0.704625 -1.026728 8 1 0 -0.140196 1.349632 -1.803699 9 6 0 0.276350 -0.703881 -1.026318 10 1 0 -0.146134 -1.348343 -1.801332 11 1 0 -1.148765 -2.442885 0.200367 12 1 0 -1.159202 2.445646 0.183998 13 6 0 -2.402310 -0.765153 -0.510550 14 1 0 -2.357357 -1.154653 -1.562178 15 1 0 -3.375447 -1.129608 -0.076807 16 6 0 -2.401704 0.757392 -0.520578 17 1 0 -2.348530 1.132711 -1.577094 18 1 0 -3.377863 1.128407 -0.099413 19 6 0 1.468010 1.138598 -0.243027 20 6 0 1.465957 -1.140535 -0.243597 21 8 0 2.154914 -0.001701 0.218946 22 8 0 1.951618 2.217968 0.058529 23 8 0 1.948042 -2.221079 0.056475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578348 0.8579536 0.6509104 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 468.6110953428 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 -0.000213 -0.000468 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) = -0.515029261795E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016490 0.000167738 -0.000094281 2 6 -0.000167235 0.000058617 0.000085379 3 6 -0.000010406 0.000026333 0.000120530 4 6 -0.000060841 -0.000263677 -0.000160498 5 1 -0.000028796 -0.000028801 0.000013456 6 1 -0.000004618 0.000024269 -0.000010601 7 6 0.000192261 -0.000149180 0.000085614 8 1 0.000044162 0.000004028 0.000011638 9 6 0.000215903 0.000095439 0.000220948 10 1 0.000071402 -0.000003311 0.000029762 11 1 -0.000009005 0.000012664 0.000008668 12 1 0.000035866 -0.000042002 -0.000056523 13 6 0.000084219 -0.000180091 0.000054565 14 1 0.000025821 -0.000071837 -0.000026893 15 1 -0.000047590 -0.000091635 0.000016049 16 6 0.000120083 0.000242202 0.000034539 17 1 0.000005001 0.000083263 0.000014334 18 1 -0.000010053 0.000065800 0.000050827 19 6 0.000004219 -0.000002304 -0.000003276 20 6 0.000013646 -0.000064019 -0.000084092 21 8 -0.000303962 -0.000006591 -0.000224936 22 8 -0.000064825 -0.000056451 -0.000046105 23 8 -0.000121742 0.000179544 -0.000039103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303962 RMS 0.000103529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329374 RMS 0.000062917 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 4 5 6 8 10 11 13 14 20 21 25 27 28 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 --- -0.08617 -0.00344 0.00424 0.00771 0.00941 Eigenvalues --- 0.01105 0.01776 0.01868 0.02055 0.02254 Eigenvalues --- 0.02671 0.02830 0.03221 0.03675 0.03740 Eigenvalues --- 0.04135 0.04568 0.05064 0.05095 0.05386 Eigenvalues --- 0.06901 0.07147 0.07380 0.07661 0.08127 Eigenvalues --- 0.08417 0.08662 0.09065 0.09718 0.10815 Eigenvalues --- 0.11402 0.12886 0.13030 0.15094 0.15505 Eigenvalues --- 0.15774 0.20391 0.22792 0.24970 0.25304 Eigenvalues --- 0.29621 0.30264 0.31208 0.31302 0.31387 Eigenvalues --- 0.31479 0.32224 0.33153 0.33199 0.33413 Eigenvalues --- 0.33513 0.33655 0.33849 0.33930 0.34123 Eigenvalues --- 0.37988 0.43548 0.46799 0.50827 0.56077 Eigenvalues --- 0.59426 0.95212 1.03185 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.55899 0.52382 0.15112 -0.14464 -0.14309 R1 D3 R7 D6 D65 1 -0.13547 -0.13418 -0.12743 -0.12720 -0.12649 RFO step: Lambda0=1.805361705D-07 Lambda=-3.44114578D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07284255 RMS(Int)= 0.00246921 Iteration 2 RMS(Cart)= 0.00336896 RMS(Int)= 0.00064362 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00064360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00006 0.00000 0.00104 0.00123 2.63376 R2 2.64021 0.00016 0.00000 0.00132 0.00176 2.64197 R3 2.07996 -0.00002 0.00000 -0.00139 -0.00139 2.07857 R4 4.08567 0.00006 0.00000 0.00171 0.00165 4.08732 R5 2.08329 -0.00003 0.00000 -0.00170 -0.00170 2.08159 R6 2.81703 -0.00017 0.00000 -0.00930 -0.00934 2.80768 R7 2.63269 -0.00019 0.00000 -0.00882 -0.00858 2.62410 R8 4.08804 0.00004 0.00000 -0.01822 -0.01841 4.06963 R9 2.08317 -0.00001 0.00000 -0.00025 -0.00025 2.08292 R10 2.81672 -0.00008 0.00000 0.00098 0.00104 2.81776 R11 2.07993 -0.00002 0.00000 -0.00167 -0.00167 2.07827 R12 2.06540 -0.00002 0.00000 -0.00195 -0.00195 2.06345 R13 2.66169 -0.00007 0.00000 0.00801 0.00721 2.66891 R14 2.81484 -0.00026 0.00000 -0.01712 -0.01723 2.79761 R15 2.06532 -0.00005 0.00000 -0.00060 -0.00060 2.06472 R16 2.81467 -0.00033 0.00000 -0.01489 -0.01498 2.79969 R17 2.12092 0.00005 0.00000 0.00608 0.00608 2.12700 R18 2.12790 0.00008 0.00000 0.00421 0.00421 2.13211 R19 2.87725 0.00032 0.00000 0.02577 0.02572 2.90298 R20 2.12114 0.00002 0.00000 0.00107 0.00107 2.12221 R21 2.12787 0.00005 0.00000 0.00362 0.00362 2.13149 R22 2.66280 -0.00018 0.00000 -0.00368 -0.00340 2.65939 R23 2.30659 -0.00009 0.00000 -0.00119 -0.00119 2.30540 R24 2.66281 -0.00017 0.00000 -0.00657 -0.00627 2.65653 R25 2.30672 -0.00022 0.00000 -0.00356 -0.00356 2.30316 A1 2.06330 0.00001 0.00000 0.00165 0.00084 2.06414 A2 2.10674 0.00002 0.00000 0.00029 0.00072 2.10747 A3 2.10038 -0.00003 0.00000 -0.00070 -0.00038 2.10000 A4 1.68799 -0.00003 0.00000 0.00764 0.00751 1.69549 A5 2.09333 0.00004 0.00000 0.00578 0.00601 2.09934 A6 2.09382 -0.00001 0.00000 -0.01543 -0.01626 2.07756 A7 1.71237 0.00000 0.00000 -0.01103 -0.01052 1.70185 A8 1.65512 0.00001 0.00000 0.00870 0.00821 1.66333 A9 2.02866 -0.00002 0.00000 0.00741 0.00808 2.03675 A10 1.68905 -0.00002 0.00000 -0.01018 -0.01017 1.67888 A11 2.09407 0.00000 0.00000 -0.00145 -0.00125 2.09282 A12 2.09262 0.00000 0.00000 0.01105 0.01034 2.10295 A13 1.71063 0.00002 0.00000 0.00962 0.01026 1.72089 A14 1.65516 0.00000 0.00000 -0.00640 -0.00725 1.64791 A15 2.02934 0.00000 0.00000 -0.00676 -0.00616 2.02318 A16 2.06308 0.00003 0.00000 0.00514 0.00436 2.06743 A17 2.10043 -0.00003 0.00000 -0.00137 -0.00098 2.09945 A18 2.10708 0.00000 0.00000 -0.00505 -0.00471 2.10237 A19 1.54566 0.00001 0.00000 0.01376 0.01460 1.56026 A20 1.87691 0.00002 0.00000 0.01533 0.01325 1.89016 A21 1.74800 -0.00003 0.00000 -0.05033 -0.04937 1.69863 A22 2.20175 0.00001 0.00000 -0.00062 -0.00093 2.20083 A23 2.10336 -0.00004 0.00000 0.00458 0.00453 2.10789 A24 1.86722 0.00002 0.00000 0.00415 0.00447 1.87168 A25 1.87802 0.00003 0.00000 -0.01222 -0.01454 1.86348 A26 1.54665 0.00000 0.00000 -0.01482 -0.01392 1.53273 A27 1.74304 -0.00002 0.00000 0.04638 0.04766 1.79070 A28 2.20174 0.00001 0.00000 0.00620 0.00605 2.20778 A29 1.86754 0.00002 0.00000 -0.00061 -0.00039 1.86715 A30 2.10427 -0.00004 0.00000 -0.01335 -0.01337 2.09090 A31 1.92183 -0.00003 0.00000 -0.01288 -0.01189 1.90994 A32 1.87542 -0.00003 0.00000 0.00206 0.00282 1.87825 A33 1.98191 -0.00003 0.00000 0.00139 -0.00149 1.98042 A34 1.85794 -0.00002 0.00000 -0.00501 -0.00549 1.85245 A35 1.91861 0.00004 0.00000 0.00592 0.00647 1.92508 A36 1.90343 0.00006 0.00000 0.00824 0.00935 1.91278 A37 1.98213 -0.00001 0.00000 -0.00444 -0.00754 1.97458 A38 1.92130 -0.00004 0.00000 -0.00204 -0.00108 1.92022 A39 1.87614 -0.00004 0.00000 -0.01280 -0.01181 1.86433 A40 1.91833 0.00005 0.00000 0.01074 0.01164 1.92997 A41 1.90358 0.00005 0.00000 0.00835 0.00917 1.91275 A42 1.85767 -0.00001 0.00000 0.00006 -0.00052 1.85715 A43 1.90307 -0.00010 0.00000 -0.00842 -0.00876 1.89431 A44 2.35204 0.00000 0.00000 0.00169 0.00184 2.35388 A45 2.02804 0.00010 0.00000 0.00682 0.00696 2.03500 A46 1.90294 -0.00007 0.00000 -0.00565 -0.00595 1.89699 A47 2.35198 0.00001 0.00000 -0.00072 -0.00061 2.35138 A48 2.02822 0.00006 0.00000 0.00626 0.00639 2.03461 A49 1.88396 0.00011 0.00000 0.01052 0.01062 1.89458 D1 -1.15046 0.00001 0.00000 0.00538 0.00627 -1.14419 D2 -2.95514 0.00003 0.00000 0.01220 0.01248 -2.94266 D3 0.58688 0.00001 0.00000 0.01687 0.01674 0.60362 D4 1.82074 0.00001 0.00000 0.01353 0.01425 1.83499 D5 0.01606 0.00003 0.00000 0.02034 0.02046 0.03652 D6 -2.72511 0.00001 0.00000 0.02502 0.02472 -2.70039 D7 -0.00158 0.00001 0.00000 0.03006 0.03028 0.02870 D8 2.97137 0.00000 0.00000 0.02113 0.02116 2.99253 D9 -2.97342 0.00000 0.00000 0.02184 0.02223 -2.95119 D10 -0.00048 -0.00001 0.00000 0.01291 0.01311 0.01263 D11 -3.04581 -0.00002 0.00000 -0.08555 -0.08567 -3.13148 D12 1.00935 -0.00004 0.00000 -0.09336 -0.09349 0.91586 D13 -0.93810 -0.00006 0.00000 -0.08211 -0.08213 -1.02023 D14 -0.92302 0.00002 0.00000 -0.08022 -0.08007 -1.00310 D15 3.13213 -0.00001 0.00000 -0.08804 -0.08789 3.04425 D16 1.18468 -0.00002 0.00000 -0.07679 -0.07653 1.10815 D17 1.12593 -0.00001 0.00000 -0.07272 -0.07195 1.05398 D18 -1.10210 -0.00003 0.00000 -0.08054 -0.07977 -1.18187 D19 -3.04955 -0.00005 0.00000 -0.06928 -0.06841 -3.11796 D20 -0.55694 0.00001 0.00000 -0.10509 -0.10484 -0.66178 D21 -2.71624 -0.00002 0.00000 -0.11438 -0.11377 -2.83000 D22 1.55042 0.00004 0.00000 -0.10626 -0.10611 1.44431 D23 1.19909 -0.00003 0.00000 -0.09390 -0.09446 1.10464 D24 -0.96020 -0.00005 0.00000 -0.10319 -0.10338 -1.06358 D25 -2.97673 0.00000 0.00000 -0.09508 -0.09572 -3.07245 D26 2.97076 -0.00003 0.00000 -0.10046 -0.10052 2.87023 D27 0.81146 -0.00005 0.00000 -0.10975 -0.10945 0.70201 D28 -1.20507 0.00000 0.00000 -0.10164 -0.10179 -1.30686 D29 1.14968 -0.00002 0.00000 0.00166 0.00089 1.15056 D30 -1.82260 -0.00001 0.00000 0.01025 0.00964 -1.81295 D31 2.95315 -0.00001 0.00000 0.00635 0.00639 2.95954 D32 -0.01912 0.00000 0.00000 0.01493 0.01514 -0.00398 D33 -0.58809 -0.00001 0.00000 0.01291 0.01343 -0.57466 D34 2.72282 0.00000 0.00000 0.02150 0.02219 2.74501 D35 -0.99901 0.00000 0.00000 -0.08636 -0.08605 -1.08506 D36 3.05555 -0.00002 0.00000 -0.08471 -0.08449 2.97106 D37 0.94711 0.00002 0.00000 -0.07184 -0.07170 0.87541 D38 -3.12242 0.00000 0.00000 -0.08461 -0.08459 3.07618 D39 0.93214 -0.00002 0.00000 -0.08296 -0.08303 0.84911 D40 -1.17630 0.00002 0.00000 -0.07009 -0.07024 -1.24654 D41 1.11140 0.00000 0.00000 -0.07801 -0.07849 1.03291 D42 -1.11723 -0.00002 0.00000 -0.07637 -0.07693 -1.19416 D43 3.05752 0.00002 0.00000 -0.06349 -0.06414 2.99338 D44 2.72690 0.00002 0.00000 -0.10575 -0.10620 2.62070 D45 -1.53955 -0.00003 0.00000 -0.11729 -0.11732 -1.65687 D46 0.56699 0.00000 0.00000 -0.10463 -0.10451 0.46247 D47 0.96983 0.00004 0.00000 -0.09214 -0.09183 0.87801 D48 2.98656 -0.00001 0.00000 -0.10368 -0.10294 2.88362 D49 -1.19008 0.00002 0.00000 -0.09102 -0.09014 -1.28022 D50 -0.80002 0.00002 0.00000 -0.09843 -0.09853 -0.89854 D51 1.21672 -0.00003 0.00000 -0.10998 -0.10964 1.10707 D52 -2.95993 0.00000 0.00000 -0.09731 -0.09684 -3.05676 D53 -0.00592 0.00001 0.00000 0.10196 0.10222 0.09630 D54 1.76666 0.00003 0.00000 0.07534 0.07483 1.84149 D55 -1.86577 0.00001 0.00000 0.05497 0.05474 -1.81103 D56 -1.77629 -0.00002 0.00000 0.07162 0.07241 -1.70388 D57 -0.00371 0.00000 0.00000 0.04500 0.04501 0.04130 D58 2.64704 -0.00002 0.00000 0.02462 0.02493 2.67197 D59 1.85892 -0.00001 0.00000 0.05331 0.05385 1.91277 D60 -2.65168 0.00001 0.00000 0.02669 0.02645 -2.62523 D61 -0.00093 -0.00001 0.00000 0.00632 0.00636 0.00543 D62 1.94986 0.00002 0.00000 -0.00806 -0.00939 1.94046 D63 -1.20201 0.00001 0.00000 0.00413 0.00298 -1.19903 D64 -2.68655 0.00000 0.00000 -0.02119 -0.02116 -2.70771 D65 0.44477 -0.00001 0.00000 -0.00901 -0.00878 0.43599 D66 -0.00512 0.00000 0.00000 -0.00590 -0.00564 -0.01076 D67 3.12620 0.00000 0.00000 0.00629 0.00674 3.13293 D68 -1.94761 -0.00002 0.00000 -0.00982 -0.00847 -1.95609 D69 1.20469 -0.00003 0.00000 0.00341 0.00449 1.20919 D70 0.00670 0.00001 0.00000 -0.00479 -0.00504 0.00166 D71 -3.12418 -0.00001 0.00000 0.00844 0.00793 -3.11625 D72 2.69042 0.00000 0.00000 -0.01746 -0.01729 2.67313 D73 -0.44046 -0.00001 0.00000 -0.00422 -0.00432 -0.44478 D74 -0.00675 0.00001 0.00000 0.14092 0.14092 0.13416 D75 2.15416 -0.00002 0.00000 0.14325 0.14289 2.29706 D76 -2.09860 0.00003 0.00000 0.15419 0.15439 -1.94420 D77 -2.16841 0.00003 0.00000 0.15226 0.15265 -2.01576 D78 -0.00750 0.00000 0.00000 0.15460 0.15463 0.14713 D79 2.02293 0.00005 0.00000 0.16553 0.16613 2.18905 D80 2.08394 -0.00001 0.00000 0.15021 0.15012 2.23406 D81 -2.03833 -0.00003 0.00000 0.15255 0.15210 -1.88623 D82 -0.00791 0.00001 0.00000 0.16348 0.16360 0.15569 D83 0.00932 0.00000 0.00000 0.00293 0.00253 0.01185 D84 -3.12414 0.00001 0.00000 -0.00670 -0.00727 -3.13141 D85 -0.00990 -0.00001 0.00000 0.00101 0.00143 -0.00847 D86 3.12321 0.00000 0.00000 -0.00950 -0.00891 3.11431 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.294425 0.001800 NO RMS Displacement 0.072902 0.001200 NO Predicted change in Energy=-1.031790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896679 0.656676 1.430044 2 6 0 -1.308765 1.345050 0.290394 3 6 0 -1.347776 -1.374266 0.244855 4 6 0 -0.934887 -0.740722 1.409501 5 1 0 -0.410045 1.186702 2.261974 6 1 0 -0.488949 -1.319954 2.231161 7 6 0 0.272088 0.666038 -1.020353 8 1 0 -0.155508 1.264733 -1.827221 9 6 0 0.318456 -0.744457 -0.965438 10 1 0 -0.032348 -1.436631 -1.734600 11 1 0 -1.225373 -2.464580 0.139265 12 1 0 -1.119838 2.426122 0.195757 13 6 0 -2.373605 -0.745253 -0.635702 14 1 0 -2.193895 -1.057365 -1.702086 15 1 0 -3.377834 -1.172209 -0.348977 16 6 0 -2.415513 0.786625 -0.528605 17 1 0 -2.411809 1.253976 -1.549760 18 1 0 -3.378891 1.105120 -0.035959 19 6 0 1.410549 1.173875 -0.221805 20 6 0 1.483531 -1.106650 -0.124992 21 8 0 2.110530 0.074384 0.308867 22 8 0 1.840676 2.281081 0.056401 23 8 0 1.992614 -2.155929 0.228948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393728 0.000000 3 C 2.394345 2.719977 0.000000 4 C 1.398071 2.396379 1.388616 0.000000 5 H 1.099931 2.172533 3.392147 2.171896 0.000000 6 H 2.171428 3.397194 2.164705 1.099771 2.508087 7 C 2.714876 2.162918 2.896127 3.056134 3.392650 8 H 3.395415 2.412622 3.560803 3.886599 4.097853 9 C 3.029531 2.931041 2.153554 2.685371 3.830963 10 H 3.891526 3.669822 2.377495 3.344284 4.795533 11 H 3.393581 3.813539 1.102233 2.160919 4.301455 12 H 2.168918 1.101529 3.807534 3.396510 2.511817 13 C 2.900694 2.522085 1.491095 2.500557 3.998068 14 H 3.798809 3.244231 2.146375 3.371549 4.892007 15 H 3.558914 3.320608 2.124758 3.040791 4.603183 16 C 2.481945 1.485763 2.531354 2.877724 3.459667 17 H 3.395824 2.147363 3.355661 3.862297 4.305915 18 H 2.917472 2.109383 3.217396 3.386686 3.755156 19 C 2.884337 2.772421 3.784065 3.439173 3.079592 20 C 3.345572 3.739023 2.867874 2.887441 3.813489 21 O 3.261810 3.647809 3.750008 3.339215 3.377155 22 O 3.466799 3.293916 4.854204 4.320408 3.335860 23 O 4.207302 4.812456 3.430664 3.459304 4.591203 6 7 8 9 10 6 H 0.000000 7 C 3.885317 0.000000 8 H 4.823096 1.091929 0.000000 9 C 3.346841 1.412324 2.236997 0.000000 10 H 3.993665 2.241438 2.705755 1.092602 0.000000 11 H 2.495700 3.658944 4.349650 2.561757 2.447725 12 H 4.309754 2.552309 2.524124 3.670100 4.453064 13 C 3.478666 3.023143 3.221757 2.712180 2.677137 14 H 4.294908 3.084794 3.092381 2.636754 2.194809 15 H 3.876157 4.141476 4.302008 3.771678 3.630722 16 C 3.970597 2.734878 2.650022 3.163798 3.475164 17 H 4.961640 2.798079 2.273323 3.433586 3.596577 18 H 4.401430 3.806767 3.691110 4.237362 4.532684 19 C 3.980492 1.480430 2.244583 2.329304 3.344435 20 C 3.080200 2.326303 3.347758 1.481530 2.235534 21 O 3.520892 2.344515 3.333876 2.346462 3.324282 22 O 4.808762 2.495643 2.926729 3.537681 4.531808 23 O 3.296341 3.533335 4.532459 2.494317 2.910908 11 12 13 14 15 11 H 0.000000 12 H 4.892167 0.000000 13 C 2.207962 3.510111 0.000000 14 H 2.511745 4.109756 1.125560 0.000000 15 H 2.557673 4.282904 1.128263 1.801612 0.000000 16 C 3.526020 2.211657 1.536189 2.196923 2.189831 17 H 4.253010 2.467781 2.198608 2.326583 2.874275 18 H 4.172662 2.627177 2.189560 2.975994 2.298741 19 C 4.507418 2.854004 4.263120 4.490177 5.333751 20 C 3.041704 4.400101 3.907548 4.001639 4.866963 21 O 4.195635 3.997342 4.655264 4.883940 5.666470 22 O 5.650559 2.967339 5.234298 5.524062 6.270756 23 O 3.233999 5.539283 4.669208 4.739472 5.490302 16 17 18 19 20 16 C 0.000000 17 H 1.123026 0.000000 18 H 1.127935 1.802498 0.000000 19 C 3.857829 4.047259 4.793538 0.000000 20 C 4.353152 4.772441 5.342565 2.283746 0.000000 21 O 4.657651 5.029660 5.595986 1.407291 1.405776 22 O 4.548711 4.660292 5.351195 1.219964 3.411331 23 O 5.353886 5.847238 6.289490 3.410216 1.218780 21 22 23 21 O 0.000000 22 O 2.237425 0.000000 23 O 2.234857 4.442962 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 -0.822929 0.605565 1.461674 2 6 0 -1.272188 1.329928 0.358977 3 6 0 -1.322819 -1.386568 0.231063 4 6 0 -0.866997 -0.790425 1.399436 5 1 0 -0.305461 1.108337 2.291911 6 1 0 -0.394657 -1.395953 2.186664 7 6 0 0.259199 0.687653 -1.026862 8 1 0 -0.194219 1.312129 -1.799359 9 6 0 0.302253 -0.723981 -1.017102 10 1 0 -0.077868 -1.391119 -1.794414 11 1 0 -1.208224 -2.473411 0.087685 12 1 0 -1.082704 2.412913 0.291112 13 6 0 -2.376571 -0.727949 -0.593068 14 1 0 -2.235528 -1.007401 -1.674224 15 1 0 -3.371695 -1.160946 -0.284493 16 6 0 -2.409037 0.799988 -0.437409 17 1 0 -2.439424 1.298685 -1.443175 18 1 0 -3.353359 1.105609 0.098396 19 6 0 1.426837 1.167579 -0.253579 20 6 0 1.494743 -1.115032 -0.229714 21 8 0 2.140933 0.050380 0.218012 22 8 0 1.870544 2.264526 0.043313 23 8 0 2.012047 -2.176080 0.073599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562362 0.8644165 0.6534700 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 469.1049258221 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.012572 0.000449 -0.006432 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506405357334E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081059 -0.000577651 0.000932712 2 6 0.002377215 -0.001118752 0.001430617 3 6 -0.001987308 -0.000873324 -0.004006890 4 6 0.001820910 0.003756728 0.003889475 5 1 0.000387045 0.000106820 0.000307487 6 1 0.000233588 -0.000124602 0.001010116 7 6 -0.005200788 -0.003058234 -0.003138941 8 1 -0.000579810 -0.000115779 -0.000626008 9 6 -0.006021400 0.003070083 -0.004780831 10 1 -0.000446456 0.000414410 -0.001356039 11 1 0.000188434 -0.000375738 -0.000172388 12 1 -0.000070174 0.000618536 0.000408857 13 6 -0.002055550 0.006270750 -0.000893081 14 1 -0.001014984 0.002028139 0.001437120 15 1 0.001444613 0.002449513 -0.000086673 16 6 -0.002388396 -0.008206138 -0.002727943 17 1 -0.000150031 -0.002309774 0.000175746 18 1 0.000229155 -0.001976705 -0.001131690 19 6 0.001139255 -0.000536767 0.001234457 20 6 0.001079856 0.001322584 0.000178818 21 8 0.007308594 0.001184632 0.005198867 22 8 0.001596222 0.001297672 0.000646339 23 8 0.002191070 -0.003246405 0.002069872 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206138 RMS 0.002543186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010506953 RMS 0.001651687 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 21 22 24 25 28 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 --- -0.08671 0.00116 0.00380 0.00744 0.00939 Eigenvalues --- 0.00993 0.01644 0.01855 0.02053 0.02258 Eigenvalues --- 0.02635 0.02800 0.03211 0.03690 0.03725 Eigenvalues --- 0.04129 0.04568 0.05058 0.05085 0.05386 Eigenvalues --- 0.06898 0.07144 0.07379 0.07664 0.08032 Eigenvalues --- 0.08432 0.08657 0.09217 0.09781 0.10806 Eigenvalues --- 0.11383 0.12843 0.13047 0.15074 0.15499 Eigenvalues --- 0.15779 0.20352 0.23218 0.24968 0.25510 Eigenvalues --- 0.29598 0.30276 0.31208 0.31302 0.31388 Eigenvalues --- 0.31510 0.32201 0.33164 0.33298 0.33448 Eigenvalues --- 0.33531 0.33836 0.33886 0.33962 0.37030 Eigenvalues --- 0.38087 0.43584 0.47481 0.51159 0.56106 Eigenvalues --- 0.59394 0.95257 1.03289 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.55728 0.52407 0.15077 -0.14704 -0.14047 R1 D3 D65 D6 R7 1 -0.13680 -0.13262 -0.13003 -0.12764 -0.12729 RFO step: Lambda0=9.060068480D-06 Lambda=-1.43836371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03092414 RMS(Int)= 0.00045860 Iteration 2 RMS(Cart)= 0.00062010 RMS(Int)= 0.00012162 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 0.00024 0.00000 -0.00074 -0.00073 2.63304 R2 2.64197 -0.00249 0.00000 -0.00256 -0.00251 2.63947 R3 2.07857 0.00046 0.00000 0.00113 0.00113 2.07970 R4 4.08732 0.00018 0.00000 0.00282 0.00283 4.09015 R5 2.08159 0.00056 0.00000 0.00140 0.00140 2.08298 R6 2.80768 0.00446 0.00000 0.00927 0.00925 2.81694 R7 2.62410 0.00511 0.00000 0.00865 0.00870 2.63280 R8 4.06963 0.00076 0.00000 0.01563 0.01558 4.08521 R9 2.08292 0.00041 0.00000 0.00031 0.00031 2.08323 R10 2.81776 0.00108 0.00000 -0.00012 -0.00010 2.81766 R11 2.07827 0.00092 0.00000 0.00177 0.00177 2.08004 R12 2.06345 0.00063 0.00000 0.00159 0.00159 2.06503 R13 2.66891 -0.00337 0.00000 -0.00804 -0.00818 2.66073 R14 2.79761 0.00743 0.00000 0.01698 0.01695 2.81456 R15 2.06472 0.00084 0.00000 0.00101 0.00101 2.06573 R16 2.79969 0.00830 0.00000 0.01745 0.01744 2.81712 R17 2.12700 -0.00209 0.00000 -0.00561 -0.00561 2.12139 R18 2.13211 -0.00223 0.00000 -0.00480 -0.00480 2.12730 R19 2.90298 -0.01051 0.00000 -0.02686 -0.02686 2.87611 R20 2.12221 -0.00112 0.00000 -0.00196 -0.00196 2.12025 R21 2.13149 -0.00125 0.00000 -0.00326 -0.00326 2.12822 R22 2.65939 0.00310 0.00000 0.00431 0.00436 2.66376 R23 2.30540 0.00189 0.00000 0.00131 0.00131 2.30670 R24 2.65653 0.00378 0.00000 0.00609 0.00615 2.66268 R25 2.30316 0.00431 0.00000 0.00357 0.00357 2.30673 A1 2.06414 -0.00075 0.00000 -0.00177 -0.00193 2.06221 A2 2.10747 0.00044 0.00000 0.00064 0.00073 2.10820 A3 2.10000 0.00032 0.00000 0.00076 0.00081 2.10081 A4 1.69549 0.00105 0.00000 -0.00105 -0.00107 1.69443 A5 2.09934 -0.00099 0.00000 -0.00486 -0.00481 2.09453 A6 2.07756 0.00036 0.00000 0.00854 0.00835 2.08592 A7 1.70185 -0.00004 0.00000 0.00276 0.00282 1.70468 A8 1.66333 -0.00090 0.00000 -0.00479 -0.00484 1.65849 A9 2.03675 0.00058 0.00000 -0.00244 -0.00230 2.03445 A10 1.67888 0.00025 0.00000 0.00324 0.00328 1.68215 A11 2.09282 -0.00017 0.00000 0.00038 0.00039 2.09321 A12 2.10295 0.00002 0.00000 -0.00296 -0.00307 2.09988 A13 1.72089 -0.00015 0.00000 -0.00620 -0.00608 1.71481 A14 1.64791 -0.00005 0.00000 0.00428 0.00406 1.65197 A15 2.02318 0.00013 0.00000 0.00202 0.00213 2.02532 A16 2.06743 -0.00114 0.00000 -0.00350 -0.00363 2.06380 A17 2.09945 0.00012 0.00000 0.00064 0.00071 2.10016 A18 2.10237 0.00106 0.00000 0.00387 0.00390 2.10627 A19 1.56026 0.00001 0.00000 -0.00648 -0.00636 1.55390 A20 1.89016 0.00002 0.00000 -0.00492 -0.00522 1.88494 A21 1.69863 0.00044 0.00000 0.02140 0.02150 1.72013 A22 2.20083 -0.00066 0.00000 -0.00181 -0.00189 2.19894 A23 2.10789 0.00076 0.00000 0.00147 0.00146 2.10935 A24 1.87168 -0.00025 0.00000 -0.00316 -0.00309 1.86859 A25 1.86348 -0.00035 0.00000 0.00557 0.00516 1.86864 A26 1.53273 0.00009 0.00000 0.00695 0.00709 1.53982 A27 1.79070 0.00054 0.00000 -0.01914 -0.01888 1.77183 A28 2.20778 -0.00047 0.00000 -0.00430 -0.00432 2.20346 A29 1.86715 -0.00034 0.00000 -0.00103 -0.00101 1.86614 A30 2.09090 0.00072 0.00000 0.00796 0.00798 2.09888 A31 1.90994 0.00065 0.00000 0.00863 0.00885 1.91879 A32 1.87825 0.00069 0.00000 0.00114 0.00127 1.87952 A33 1.98042 0.00080 0.00000 0.00322 0.00267 1.98308 A34 1.85245 0.00045 0.00000 0.00389 0.00375 1.85620 A35 1.92508 -0.00126 0.00000 -0.00748 -0.00742 1.91767 A36 1.91278 -0.00130 0.00000 -0.00915 -0.00893 1.90385 A37 1.97458 0.00076 0.00000 0.00546 0.00488 1.97946 A38 1.92022 0.00110 0.00000 0.00498 0.00515 1.92537 A39 1.86433 0.00068 0.00000 0.00828 0.00851 1.87284 A40 1.92997 -0.00162 0.00000 -0.01016 -0.00997 1.92000 A41 1.91275 -0.00129 0.00000 -0.00991 -0.00982 1.90293 A42 1.85715 0.00041 0.00000 0.00163 0.00143 1.85858 A43 1.89431 0.00245 0.00000 0.00878 0.00871 1.90301 A44 2.35388 -0.00011 0.00000 -0.00117 -0.00114 2.35274 A45 2.03500 -0.00235 0.00000 -0.00760 -0.00758 2.02742 A46 1.89699 0.00194 0.00000 0.00677 0.00671 1.90370 A47 2.35138 0.00010 0.00000 0.00008 0.00010 2.35148 A48 2.03461 -0.00203 0.00000 -0.00673 -0.00671 2.02790 A49 1.89458 -0.00380 0.00000 -0.01132 -0.01129 1.88328 D1 -1.14419 -0.00006 0.00000 -0.00327 -0.00311 -1.14730 D2 -2.94266 -0.00041 0.00000 -0.00461 -0.00453 -2.94719 D3 0.60362 -0.00041 0.00000 -0.00754 -0.00751 0.59611 D4 1.83499 -0.00002 0.00000 -0.00583 -0.00569 1.82930 D5 0.03652 -0.00036 0.00000 -0.00716 -0.00711 0.02941 D6 -2.70039 -0.00037 0.00000 -0.01010 -0.01009 -2.71048 D7 0.02870 -0.00030 0.00000 -0.01467 -0.01456 0.01415 D8 2.99253 0.00006 0.00000 -0.00795 -0.00788 2.98465 D9 -2.95119 -0.00036 0.00000 -0.01211 -0.01199 -2.96318 D10 0.01263 0.00000 0.00000 -0.00539 -0.00531 0.00732 D11 -3.13148 0.00056 0.00000 0.03372 0.03370 -3.09778 D12 0.91586 0.00126 0.00000 0.03955 0.03956 0.95542 D13 -1.02023 0.00135 0.00000 0.03566 0.03566 -0.98457 D14 -1.00310 -0.00023 0.00000 0.02908 0.02912 -0.97398 D15 3.04425 0.00047 0.00000 0.03492 0.03498 3.07922 D16 1.10815 0.00056 0.00000 0.03102 0.03108 1.13923 D17 1.05398 0.00018 0.00000 0.02612 0.02630 1.08027 D18 -1.18187 0.00088 0.00000 0.03195 0.03215 -1.14971 D19 -3.11796 0.00097 0.00000 0.02806 0.02825 -3.08970 D20 -0.66178 -0.00039 0.00000 0.04460 0.04467 -0.61711 D21 -2.83000 0.00033 0.00000 0.05011 0.05024 -2.77977 D22 1.44431 -0.00108 0.00000 0.04117 0.04120 1.48551 D23 1.10464 0.00037 0.00000 0.04233 0.04227 1.14691 D24 -1.06358 0.00110 0.00000 0.04784 0.04784 -1.01575 D25 -3.07245 -0.00031 0.00000 0.03889 0.03879 -3.03366 D26 2.87023 -0.00004 0.00000 0.04245 0.04248 2.91271 D27 0.70201 0.00069 0.00000 0.04796 0.04804 0.75005 D28 -1.30686 -0.00072 0.00000 0.03901 0.03900 -1.26786 D29 1.15056 0.00023 0.00000 0.00221 0.00209 1.15265 D30 -1.81295 -0.00004 0.00000 -0.00418 -0.00427 -1.81723 D31 2.95954 0.00016 0.00000 -0.00301 -0.00296 2.95658 D32 -0.00398 -0.00011 0.00000 -0.00940 -0.00933 -0.01330 D33 -0.57466 0.00013 0.00000 -0.00421 -0.00407 -0.57873 D34 2.74501 -0.00014 0.00000 -0.01061 -0.01043 2.73458 D35 -1.08506 -0.00033 0.00000 0.03215 0.03219 -1.05287 D36 2.97106 0.00021 0.00000 0.03324 0.03327 3.00433 D37 0.87541 -0.00060 0.00000 0.02505 0.02507 0.90048 D38 3.07618 -0.00018 0.00000 0.03233 0.03233 3.10851 D39 0.84911 0.00036 0.00000 0.03342 0.03341 0.88251 D40 -1.24654 -0.00045 0.00000 0.02523 0.02521 -1.22133 D41 1.03291 -0.00028 0.00000 0.03039 0.03031 1.06322 D42 -1.19416 0.00026 0.00000 0.03148 0.03138 -1.16277 D43 2.99338 -0.00055 0.00000 0.02329 0.02318 3.01656 D44 2.62070 -0.00041 0.00000 0.04339 0.04332 2.66402 D45 -1.65687 0.00082 0.00000 0.05302 0.05304 -1.60383 D46 0.46247 0.00017 0.00000 0.04432 0.04435 0.50683 D47 0.87801 -0.00068 0.00000 0.03750 0.03756 0.91557 D48 2.88362 0.00056 0.00000 0.04714 0.04728 2.93090 D49 -1.28022 -0.00009 0.00000 0.03843 0.03859 -1.24162 D50 -0.89854 -0.00051 0.00000 0.04193 0.04194 -0.85661 D51 1.10707 0.00073 0.00000 0.05156 0.05166 1.15873 D52 -3.05676 0.00008 0.00000 0.04286 0.04297 -3.01379 D53 0.09630 0.00011 0.00000 -0.04048 -0.04035 0.05596 D54 1.84149 -0.00025 0.00000 -0.02871 -0.02877 1.81272 D55 -1.81103 -0.00021 0.00000 -0.02082 -0.02081 -1.83184 D56 -1.70388 0.00043 0.00000 -0.02682 -0.02664 -1.73052 D57 0.04130 0.00006 0.00000 -0.01505 -0.01506 0.02625 D58 2.67197 0.00011 0.00000 -0.00716 -0.00710 2.66487 D59 1.91277 0.00051 0.00000 -0.01965 -0.01952 1.89325 D60 -2.62523 0.00015 0.00000 -0.00789 -0.00794 -2.63317 D61 0.00543 0.00019 0.00000 0.00001 0.00002 0.00545 D62 1.94046 -0.00011 0.00000 0.00357 0.00335 1.94381 D63 -1.19903 -0.00024 0.00000 -0.00404 -0.00424 -1.20327 D64 -2.70771 0.00030 0.00000 0.00914 0.00918 -2.69853 D65 0.43599 0.00016 0.00000 0.00153 0.00159 0.43758 D66 -0.01076 -0.00023 0.00000 0.00146 0.00150 -0.00926 D67 3.13293 -0.00036 0.00000 -0.00615 -0.00609 3.12684 D68 -1.95609 0.00016 0.00000 0.00070 0.00090 -1.95519 D69 1.20919 0.00008 0.00000 -0.00592 -0.00577 1.20342 D70 0.00166 -0.00012 0.00000 -0.00157 -0.00162 0.00004 D71 -3.11625 -0.00020 0.00000 -0.00819 -0.00828 -3.12453 D72 2.67313 -0.00047 0.00000 0.00166 0.00169 2.67482 D73 -0.44478 -0.00055 0.00000 -0.00496 -0.00497 -0.44975 D74 0.13416 -0.00039 0.00000 -0.06094 -0.06091 0.07326 D75 2.29706 0.00037 0.00000 -0.05814 -0.05821 2.23884 D76 -1.94420 -0.00086 0.00000 -0.06812 -0.06803 -2.01224 D77 -2.01576 -0.00086 0.00000 -0.06888 -0.06877 -2.08454 D78 0.14713 -0.00009 0.00000 -0.06609 -0.06608 0.08105 D79 2.18905 -0.00132 0.00000 -0.07607 -0.07590 2.11315 D80 2.23406 0.00009 0.00000 -0.06384 -0.06386 2.17021 D81 -1.88623 0.00086 0.00000 -0.06105 -0.06116 -1.94739 D82 0.15569 -0.00037 0.00000 -0.07103 -0.07098 0.08471 D83 0.01185 0.00012 0.00000 -0.00253 -0.00258 0.00926 D84 -3.13141 0.00023 0.00000 0.00351 0.00342 -3.12799 D85 -0.00847 0.00000 0.00000 0.00256 0.00262 -0.00586 D86 3.11431 0.00008 0.00000 0.00789 0.00795 3.12226 Item Value Threshold Converged? Maximum Force 0.010507 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.126091 0.001800 NO RMS Displacement 0.030935 0.001200 NO Predicted change in Energy=-7.885548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907031 0.665704 1.431979 2 6 0 -1.323907 1.342206 0.287442 3 6 0 -1.339295 -1.371142 0.249473 4 6 0 -0.923564 -0.730839 1.414907 5 1 0 -0.430933 1.206346 2.263965 6 1 0 -0.466435 -1.302221 2.237168 7 6 0 0.280329 0.686694 -1.009258 8 1 0 -0.136968 1.305425 -1.807494 9 6 0 0.312431 -0.720715 -0.984267 10 1 0 -0.053564 -1.389611 -1.767574 11 1 0 -1.199764 -2.459168 0.139895 12 1 0 -1.153287 2.427307 0.195572 13 6 0 -2.386090 -0.755034 -0.615302 14 1 0 -2.250112 -1.089511 -1.678242 15 1 0 -3.384089 -1.155439 -0.282252 16 6 0 -2.413269 0.765328 -0.550751 17 1 0 -2.376260 1.194276 -1.586846 18 1 0 -3.391937 1.096407 -0.102486 19 6 0 1.432471 1.164619 -0.195336 20 6 0 1.481857 -1.113269 -0.147187 21 8 0 2.129108 0.050151 0.314202 22 8 0 1.878955 2.260830 0.102950 23 8 0 1.978082 -2.175978 0.191111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393344 0.000000 3 C 2.394559 2.713657 0.000000 4 C 1.396745 2.393526 1.393218 0.000000 5 H 1.100529 2.173132 3.395106 2.171698 0.000000 6 H 2.171446 3.395538 2.171996 1.100707 2.508961 7 C 2.714756 2.164416 2.905559 3.055378 3.389679 8 H 3.390638 2.408097 3.583395 3.892168 4.083260 9 C 3.040968 2.924121 2.161798 2.698855 3.849307 10 H 3.897418 3.646873 2.392055 3.364382 4.809855 11 H 3.394112 3.806261 1.102396 2.165424 4.305667 12 H 2.166239 1.102268 3.803383 3.393146 2.508145 13 C 2.897840 2.518252 1.491042 2.502263 3.994976 14 H 3.815511 3.261137 2.150579 3.384663 4.911351 15 H 3.520080 3.287420 2.123779 3.019075 4.558770 16 C 2.491967 1.490659 2.521564 2.884710 3.470847 17 H 3.398724 2.154596 3.320954 3.850573 4.314300 18 H 2.952092 2.118775 3.228933 3.425518 3.792060 19 C 2.893154 2.803967 3.782939 3.425864 3.085802 20 C 3.371245 3.753740 2.860549 2.893517 3.853963 21 O 3.293398 3.686927 3.748878 3.337709 3.419382 22 O 3.474545 3.337099 4.854876 4.304117 3.334292 23 O 4.235420 4.825974 3.414112 3.464918 4.641142 6 7 8 9 10 6 H 0.000000 7 C 3.879783 0.000000 8 H 4.823655 1.092769 0.000000 9 C 3.364880 1.407997 2.232690 0.000000 10 H 4.026916 2.235524 2.696622 1.093135 0.000000 11 H 2.504965 3.661649 4.369670 2.563726 2.469041 12 H 4.306885 2.556678 2.510736 3.667477 4.430823 13 C 3.481534 3.056725 3.274960 2.723845 2.677890 14 H 4.307805 3.163158 3.196529 2.680342 2.218752 15 H 3.857684 4.165326 4.350403 3.787620 3.654232 16 C 3.979625 2.733474 2.655683 3.134597 3.419448 17 H 4.950051 2.765630 2.252880 3.355495 3.479088 18 H 4.448141 3.804685 3.680429 4.219219 4.483027 19 C 3.950723 1.489401 2.254333 2.330533 3.347286 20 C 3.084913 2.329528 3.350715 1.490757 2.249341 21 O 3.501935 2.361084 3.348493 2.362323 3.342269 22 O 4.769808 2.504099 2.937096 3.539159 4.534226 23 O 3.305369 3.538099 4.537403 2.504735 2.929575 11 12 13 14 15 11 H 0.000000 12 H 4.887013 0.000000 13 C 2.209472 3.507793 0.000000 14 H 2.506953 4.133063 1.122589 0.000000 15 H 2.578603 4.247453 1.125721 1.799733 0.000000 16 C 3.513824 2.215112 1.521974 2.176760 2.168854 17 H 4.208732 2.488581 2.178027 2.289094 2.870339 18 H 4.184075 2.621390 2.168534 2.926603 2.259024 19 C 4.491422 2.904020 4.294514 4.565252 5.346912 20 C 3.014125 4.426866 3.912605 4.033892 4.868002 21 O 4.172344 4.054511 4.679671 4.944313 5.674904 22 O 5.635446 3.038220 5.272753 5.607728 6.286405 23 O 3.190851 5.567380 4.659977 4.748949 5.478910 16 17 18 19 20 16 C 0.000000 17 H 1.121989 0.000000 18 H 1.126208 1.801250 0.000000 19 C 3.882714 4.055072 4.825783 0.000000 20 C 4.343270 4.720428 5.351498 2.278931 0.000000 21 O 4.678975 5.022086 5.634733 1.409599 1.409028 22 O 4.592062 4.701042 5.401886 1.220655 3.406581 23 O 5.337191 5.786194 6.295380 3.406849 1.220671 21 22 23 21 O 0.000000 22 O 2.234794 0.000000 23 O 2.234639 4.438790 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 -0.832837 0.644338 1.454283 2 6 0 -1.285895 1.341116 0.335960 3 6 0 -1.322229 -1.371165 0.257555 4 6 0 -0.860055 -0.751636 1.416708 5 1 0 -0.323103 1.168943 2.276551 6 1 0 -0.377655 -1.338623 2.213134 7 6 0 0.265675 0.694932 -1.027776 8 1 0 -0.175709 1.328628 -1.800922 9 6 0 0.288500 -0.712877 -1.025245 10 1 0 -0.110372 -1.367200 -1.804801 11 1 0 -1.194604 -2.458284 0.126556 12 1 0 -1.110878 2.426339 0.254384 13 6 0 -2.395108 -0.734874 -0.559311 14 1 0 -2.300035 -1.053872 -1.631415 15 1 0 -3.383287 -1.133689 -0.196412 16 6 0 -2.408962 0.784464 -0.470838 17 1 0 -2.406312 1.229030 -1.500990 18 1 0 -3.368382 1.115130 0.017545 19 6 0 1.449889 1.152600 -0.249000 20 6 0 1.484539 -1.126037 -0.237117 21 8 0 2.156417 0.025813 0.218055 22 8 0 1.914758 2.241096 0.049452 23 8 0 1.984979 -2.197105 0.066874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581270 0.8575306 0.6508188 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 468.5957633857 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004521 -0.000421 0.003629 Ang= 0.67 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) = -0.513932423503E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 -0.000276709 0.000731839 -0.000061443 2 6 -0.000094535 -0.000029609 -0.000044125 3 6 0.000046035 -0.000025367 0.000283912 4 6 -0.000121311 -0.000744305 -0.000411963 5 1 0.000152135 0.000014542 -0.000049266 6 1 -0.000053587 -0.000012104 -0.000012399 7 6 0.000713703 0.000309629 0.000572534 8 1 0.000115042 0.000228278 0.000215641 9 6 0.000553605 -0.000269445 0.000199285 10 1 -0.000019170 0.000061114 -0.000014588 11 1 0.000111400 -0.000001192 0.000035907 12 1 -0.000305491 0.000016168 -0.000002113 13 6 0.000114816 -0.000637876 0.000064206 14 1 -0.000073861 -0.000184870 -0.000117363 15 1 -0.000020677 -0.000059203 0.000274980 16 6 0.000305210 0.000538720 0.000252809 17 1 0.000257196 0.000014154 -0.000045433 18 1 -0.000105982 0.000210521 -0.000087579 19 6 -0.000081324 -0.000225701 -0.000012826 20 6 0.000082684 -0.000179115 -0.000332576 21 8 -0.000890636 -0.000032343 -0.000503731 22 8 -0.000065174 -0.000046044 -0.000200144 23 8 -0.000343369 0.000322208 -0.000003724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890636 RMS 0.000287750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860472 RMS 0.000168866 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 4 5 6 8 11 21 22 25 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08710 -0.00004 0.00415 0.00695 0.00899 Eigenvalues --- 0.00918 0.01607 0.01842 0.02051 0.02272 Eigenvalues --- 0.02607 0.02799 0.03196 0.03671 0.03708 Eigenvalues --- 0.04133 0.04538 0.05064 0.05080 0.05386 Eigenvalues --- 0.06892 0.07149 0.07377 0.07666 0.08070 Eigenvalues --- 0.08397 0.08666 0.09262 0.09731 0.10825 Eigenvalues --- 0.11424 0.12880 0.13035 0.15087 0.15473 Eigenvalues --- 0.15778 0.20401 0.23254 0.24965 0.25537 Eigenvalues --- 0.29613 0.30312 0.31207 0.31303 0.31387 Eigenvalues --- 0.31504 0.32235 0.33174 0.33344 0.33460 Eigenvalues --- 0.33552 0.33838 0.33888 0.33974 0.37391 Eigenvalues --- 0.38363 0.43576 0.47716 0.51390 0.56241 Eigenvalues --- 0.59422 0.95271 1.03501 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.56559 0.51741 0.14887 -0.14648 -0.14154 R1 D3 D65 R7 D20 1 -0.13456 -0.13295 -0.12898 -0.12799 0.12442 RFO step: Lambda0=7.281194471D-07 Lambda=-6.31791060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09245221 RMS(Int)= 0.00495561 Iteration 2 RMS(Cart)= 0.00603211 RMS(Int)= 0.00107158 Iteration 3 RMS(Cart)= 0.00002740 RMS(Int)= 0.00107124 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00017 0.00000 0.00049 0.00089 2.63393 R2 2.63947 0.00071 0.00000 0.00572 0.00650 2.64597 R3 2.07970 0.00004 0.00000 0.00122 0.00122 2.08092 R4 4.09015 0.00007 0.00000 -0.02568 -0.02594 4.06421 R5 2.08298 -0.00003 0.00000 0.00059 0.00059 2.08358 R6 2.81694 -0.00036 0.00000 -0.00294 -0.00284 2.81409 R7 2.63280 -0.00040 0.00000 -0.00350 -0.00316 2.62964 R8 4.08521 0.00008 0.00000 0.00535 0.00516 4.09036 R9 2.08323 0.00001 0.00000 -0.00043 -0.00043 2.08279 R10 2.81766 -0.00021 0.00000 -0.00541 -0.00550 2.81216 R11 2.08004 -0.00003 0.00000 -0.00080 -0.00080 2.07924 R12 2.06503 -0.00007 0.00000 0.00071 0.00071 2.06574 R13 2.66073 0.00036 0.00000 0.00736 0.00594 2.66666 R14 2.81456 -0.00079 0.00000 -0.00869 -0.00886 2.80569 R15 2.06573 -0.00002 0.00000 -0.00110 -0.00110 2.06463 R16 2.81712 -0.00086 0.00000 -0.01540 -0.01560 2.80152 R17 2.12139 0.00016 0.00000 0.00020 0.00020 2.12158 R18 2.12730 0.00012 0.00000 0.00387 0.00387 2.13118 R19 2.87611 0.00078 0.00000 0.01398 0.01394 2.89006 R20 2.12025 0.00006 0.00000 0.00289 0.00289 2.12314 R21 2.12822 0.00012 0.00000 0.00086 0.00086 2.12908 R22 2.66376 -0.00041 0.00000 -0.00667 -0.00614 2.65762 R23 2.30670 -0.00011 0.00000 -0.00132 -0.00132 2.30538 R24 2.66268 -0.00039 0.00000 -0.00344 -0.00292 2.65975 R25 2.30673 -0.00042 0.00000 -0.00232 -0.00232 2.30441 A1 2.06221 0.00001 0.00000 0.00261 0.00117 2.06338 A2 2.10820 -0.00003 0.00000 -0.00323 -0.00262 2.10558 A3 2.10081 0.00000 0.00000 -0.00198 -0.00134 2.09947 A4 1.69443 -0.00002 0.00000 -0.00548 -0.00543 1.68900 A5 2.09453 0.00006 0.00000 -0.00306 -0.00272 2.09181 A6 2.08592 -0.00004 0.00000 0.01669 0.01531 2.10122 A7 1.70468 0.00005 0.00000 0.02563 0.02649 1.73117 A8 1.65849 -0.00001 0.00000 -0.00947 -0.01063 1.64785 A9 2.03445 -0.00002 0.00000 -0.01773 -0.01656 2.01789 A10 1.68215 0.00002 0.00000 0.01191 0.01187 1.69403 A11 2.09321 0.00002 0.00000 0.00500 0.00544 2.09865 A12 2.09988 -0.00003 0.00000 -0.01669 -0.01819 2.08169 A13 1.71481 0.00003 0.00000 -0.01890 -0.01813 1.69668 A14 1.65197 -0.00006 0.00000 0.01051 0.00956 1.66154 A15 2.02532 0.00001 0.00000 0.01006 0.01129 2.03661 A16 2.06380 0.00006 0.00000 -0.00029 -0.00174 2.06206 A17 2.10016 0.00000 0.00000 0.00105 0.00169 2.10185 A18 2.10627 -0.00005 0.00000 0.00102 0.00173 2.10800 A19 1.55390 -0.00008 0.00000 -0.01861 -0.01706 1.53685 A20 1.88494 0.00001 0.00000 -0.01991 -0.02354 1.86139 A21 1.72013 0.00007 0.00000 0.07331 0.07538 1.79550 A22 2.19894 0.00007 0.00000 0.00862 0.00818 2.20711 A23 2.10935 -0.00010 0.00000 -0.02084 -0.02095 2.08841 A24 1.86859 0.00003 0.00000 -0.00218 -0.00184 1.86675 A25 1.86864 0.00005 0.00000 0.02734 0.02397 1.89261 A26 1.53982 0.00001 0.00000 0.01511 0.01649 1.55630 A27 1.77183 -0.00011 0.00000 -0.07460 -0.07291 1.69892 A28 2.20346 0.00004 0.00000 -0.00259 -0.00319 2.20028 A29 1.86614 0.00002 0.00000 0.00318 0.00376 1.86990 A30 2.09888 -0.00004 0.00000 0.01249 0.01233 2.11120 A31 1.91879 -0.00007 0.00000 0.00432 0.00604 1.92483 A32 1.87952 -0.00007 0.00000 -0.01351 -0.01188 1.86763 A33 1.98308 -0.00001 0.00000 -0.00147 -0.00704 1.97605 A34 1.85620 0.00002 0.00000 0.00588 0.00506 1.86126 A35 1.91767 0.00006 0.00000 0.00658 0.00822 1.92589 A36 1.90385 0.00007 0.00000 -0.00177 -0.00025 1.90361 A37 1.97946 0.00003 0.00000 0.00783 0.00262 1.98208 A38 1.92537 -0.00008 0.00000 -0.01079 -0.00909 1.91628 A39 1.87284 -0.00007 0.00000 0.00616 0.00758 1.88042 A40 1.92000 0.00005 0.00000 -0.00324 -0.00199 1.91801 A41 1.90293 0.00005 0.00000 0.00322 0.00499 1.90792 A42 1.85858 0.00001 0.00000 -0.00344 -0.00420 1.85439 A43 1.90301 -0.00025 0.00000 -0.00363 -0.00424 1.89877 A44 2.35274 -0.00003 0.00000 -0.00263 -0.00248 2.35025 A45 2.02742 0.00028 0.00000 0.00614 0.00631 2.03373 A46 1.90370 -0.00022 0.00000 -0.00478 -0.00550 1.89820 A47 2.35148 0.00001 0.00000 0.00238 0.00248 2.35395 A48 2.02790 0.00021 0.00000 0.00288 0.00296 2.03086 A49 1.88328 0.00042 0.00000 0.00724 0.00747 1.89075 D1 -1.14730 0.00005 0.00000 -0.00273 -0.00166 -1.14896 D2 -2.94719 -0.00001 0.00000 -0.02888 -0.02893 -2.97613 D3 0.59611 0.00002 0.00000 -0.01334 -0.01407 0.58204 D4 1.82930 -0.00003 0.00000 -0.02077 -0.01986 1.80944 D5 0.02941 -0.00010 0.00000 -0.04691 -0.04713 -0.01772 D6 -2.71048 -0.00006 0.00000 -0.03138 -0.03226 -2.74274 D7 0.01415 -0.00005 0.00000 -0.04283 -0.04295 -0.02881 D8 2.98465 -0.00003 0.00000 -0.03109 -0.03141 2.95324 D9 -2.96318 0.00003 0.00000 -0.02475 -0.02470 -2.98788 D10 0.00732 0.00006 0.00000 -0.01301 -0.01316 -0.00583 D11 -3.09778 0.00010 0.00000 0.10646 0.10598 -2.99180 D12 0.95542 0.00005 0.00000 0.10917 0.10855 1.06397 D13 -0.98457 -0.00001 0.00000 0.08745 0.08728 -0.89730 D14 -0.97398 0.00017 0.00000 0.10788 0.10802 -0.86596 D15 3.07922 0.00012 0.00000 0.11059 0.11059 -3.09338 D16 1.13923 0.00006 0.00000 0.08887 0.08932 1.22855 D17 1.08027 0.00015 0.00000 0.09222 0.09330 1.17357 D18 -1.14971 0.00010 0.00000 0.09493 0.09587 -1.05385 D19 -3.08970 0.00004 0.00000 0.07321 0.07460 -3.01511 D20 -0.61711 0.00008 0.00000 0.13771 0.13764 -0.47947 D21 -2.77977 0.00005 0.00000 0.14451 0.14529 -2.63447 D22 1.48551 0.00012 0.00000 0.15079 0.15082 1.63633 D23 1.14691 0.00005 0.00000 0.12903 0.12785 1.27476 D24 -1.01575 0.00002 0.00000 0.13583 0.13550 -0.88024 D25 -3.03366 0.00008 0.00000 0.14211 0.14104 -2.89262 D26 2.91271 0.00009 0.00000 0.14976 0.14917 3.06188 D27 0.75005 0.00007 0.00000 0.15656 0.15682 0.90687 D28 -1.26786 0.00013 0.00000 0.16284 0.16235 -1.10550 D29 1.15265 -0.00003 0.00000 -0.00631 -0.00756 1.14509 D30 -1.81723 -0.00006 0.00000 -0.01809 -0.01914 -1.83636 D31 2.95658 0.00003 0.00000 -0.02000 -0.02025 2.93632 D32 -0.01330 0.00000 0.00000 -0.03179 -0.03183 -0.04513 D33 -0.57873 0.00004 0.00000 -0.02248 -0.02197 -0.60069 D34 2.73458 0.00001 0.00000 -0.03426 -0.03354 2.70103 D35 -1.05287 0.00014 0.00000 0.11163 0.11206 -0.94081 D36 3.00433 0.00009 0.00000 0.10351 0.10383 3.10816 D37 0.90048 0.00013 0.00000 0.09371 0.09363 0.99411 D38 3.10851 0.00010 0.00000 0.10778 0.10771 -3.06697 D39 0.88251 0.00005 0.00000 0.09966 0.09948 0.98200 D40 -1.22133 0.00010 0.00000 0.08986 0.08928 -1.13205 D41 1.06322 0.00010 0.00000 0.09846 0.09731 1.16053 D42 -1.16277 0.00004 0.00000 0.09034 0.08908 -1.07369 D43 3.01656 0.00009 0.00000 0.08054 0.07888 3.09544 D44 2.66402 0.00007 0.00000 0.15597 0.15499 2.81901 D45 -1.60383 0.00002 0.00000 0.15774 0.15755 -1.44628 D46 0.50683 0.00005 0.00000 0.14511 0.14472 0.65154 D47 0.91557 0.00009 0.00000 0.13873 0.13894 1.05451 D48 2.93090 0.00004 0.00000 0.14050 0.14150 3.07240 D49 -1.24162 0.00007 0.00000 0.12787 0.12866 -1.11296 D50 -0.85661 0.00008 0.00000 0.15279 0.15237 -0.70423 D51 1.15873 0.00003 0.00000 0.15456 0.15493 1.31366 D52 -3.01379 0.00006 0.00000 0.14192 0.14209 -2.87170 D53 0.05596 -0.00013 0.00000 -0.12762 -0.12786 -0.07191 D54 1.81272 -0.00006 0.00000 -0.08687 -0.08799 1.72473 D55 -1.83184 -0.00004 0.00000 -0.05635 -0.05709 -1.88893 D56 -1.73052 -0.00007 0.00000 -0.09089 -0.09003 -1.82055 D57 0.02625 0.00000 0.00000 -0.05013 -0.05016 -0.02391 D58 2.66487 0.00003 0.00000 -0.01962 -0.01925 2.64562 D59 1.89325 -0.00004 0.00000 -0.05399 -0.05347 1.83978 D60 -2.63317 0.00003 0.00000 -0.01324 -0.01360 -2.64677 D61 0.00545 0.00006 0.00000 0.01728 0.01731 0.02276 D62 1.94381 -0.00003 0.00000 -0.01244 -0.01421 1.92961 D63 -1.20327 -0.00002 0.00000 -0.04105 -0.04248 -1.24575 D64 -2.69853 -0.00009 0.00000 0.00626 0.00594 -2.69258 D65 0.43758 -0.00008 0.00000 -0.02236 -0.02233 0.41525 D66 -0.00926 -0.00007 0.00000 -0.01891 -0.01844 -0.02770 D67 3.12684 -0.00006 0.00000 -0.04752 -0.04671 3.08013 D68 -1.95519 -0.00004 0.00000 -0.01083 -0.00893 -1.96412 D69 1.20342 -0.00012 0.00000 -0.04894 -0.04737 1.15605 D70 0.00004 -0.00003 0.00000 -0.01030 -0.01065 -0.01061 D71 -3.12453 -0.00010 0.00000 -0.04840 -0.04909 3.10956 D72 2.67482 0.00002 0.00000 0.01303 0.01316 2.68798 D73 -0.44975 -0.00006 0.00000 -0.02508 -0.02529 -0.47504 D74 0.07326 -0.00008 0.00000 -0.18910 -0.18908 -0.11582 D75 2.23884 -0.00012 0.00000 -0.20003 -0.20060 2.03824 D76 -2.01224 -0.00005 0.00000 -0.20414 -0.20391 -2.21615 D77 -2.08454 -0.00003 0.00000 -0.19873 -0.19817 -2.28271 D78 0.08105 -0.00007 0.00000 -0.20966 -0.20969 -0.12865 D79 2.11315 0.00000 0.00000 -0.21377 -0.21300 1.90015 D80 2.17021 -0.00012 0.00000 -0.20851 -0.20882 1.96139 D81 -1.94739 -0.00017 0.00000 -0.21943 -0.22034 -2.16774 D82 0.08471 -0.00009 0.00000 -0.22355 -0.22365 -0.13894 D83 0.00926 0.00006 0.00000 0.01243 0.01183 0.02109 D84 -3.12799 0.00005 0.00000 0.03508 0.03433 -3.09366 D85 -0.00586 -0.00002 0.00000 -0.00163 -0.00102 -0.00688 D86 3.12226 0.00004 0.00000 0.02855 0.02940 -3.13153 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.387915 0.001800 NO RMS Displacement 0.093123 0.001200 NO Predicted change in Energy=-6.228817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943316 0.685414 1.430946 2 6 0 -1.362017 1.340380 0.274040 3 6 0 -1.293953 -1.374741 0.261314 4 6 0 -0.891253 -0.713743 1.417738 5 1 0 -0.500516 1.249834 2.266376 6 1 0 -0.403280 -1.260971 2.238137 7 6 0 0.301662 0.762943 -0.960548 8 1 0 -0.072204 1.452280 -1.722128 9 6 0 0.286891 -0.646620 -1.025524 10 1 0 -0.121137 -1.248696 -1.840810 11 1 0 -1.089177 -2.450548 0.136913 12 1 0 -1.265549 2.436117 0.198258 13 6 0 -2.402761 -0.806904 -0.552711 14 1 0 -2.386170 -1.239478 -1.588591 15 1 0 -3.367812 -1.144868 -0.076977 16 6 0 -2.384307 0.721099 -0.614215 17 1 0 -2.222994 1.059166 -1.673448 18 1 0 -3.392583 1.118664 -0.306501 19 6 0 1.474818 1.146101 -0.135166 20 6 0 1.429461 -1.133244 -0.215867 21 8 0 2.117900 -0.023260 0.308528 22 8 0 1.983473 2.205412 0.192590 23 8 0 1.861555 -2.231969 0.089315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393816 0.000000 3 C 2.394833 2.716004 0.000000 4 C 1.400188 2.397725 1.391547 0.000000 5 H 1.101174 2.172507 3.396794 2.174510 0.000000 6 H 2.175226 3.397629 2.171191 1.100286 2.512846 7 C 2.697263 2.150690 2.934047 3.043008 3.360594 8 H 3.359880 2.379248 3.663163 3.901443 4.016540 9 C 3.053190 2.890663 2.164528 2.713312 3.879839 10 H 3.888592 3.565906 2.410459 3.390780 4.822401 11 H 3.395594 3.803207 1.102166 2.167067 4.309752 12 H 2.165252 1.102583 3.811486 3.398360 2.503928 13 C 2.879564 2.525371 1.488130 2.485157 3.974413 14 H 3.860653 3.342746 2.152529 3.398410 4.961163 15 H 3.391451 3.212925 2.113805 2.924617 4.409907 16 C 2.502081 1.489155 2.519518 2.901175 3.482245 17 H 3.378540 2.147806 3.245046 3.804231 4.304125 18 H 3.034030 2.123532 3.308131 3.547868 3.873106 19 C 2.917587 2.872773 3.765360 3.386565 3.111287 20 C 3.413149 3.761804 2.775429 2.868861 3.945302 21 O 3.336628 3.737716 3.670078 3.280566 3.508566 22 O 3.522786 3.456474 4.854250 4.276273 3.374007 23 O 4.263614 4.815311 3.274394 3.412869 4.737291 6 7 8 9 10 6 H 0.000000 7 C 3.850293 0.000000 8 H 4.811968 1.093144 0.000000 9 C 3.391938 1.411138 2.240444 0.000000 10 H 4.088712 2.236137 2.704025 1.092553 0.000000 11 H 2.510118 3.669521 4.440983 2.549310 2.508573 12 H 4.309649 2.568753 2.465743 3.662101 4.364095 13 C 3.463082 3.153515 3.450064 2.735593 2.657101 14 H 4.310007 3.410069 3.552159 2.795314 2.279051 15 H 3.763201 4.229123 4.506964 3.808523 3.696321 16 C 3.998622 2.708528 2.666067 3.029047 3.241383 17 H 4.898458 2.640049 2.186962 3.103068 3.126025 18 H 4.590619 3.768523 3.624944 4.143881 4.319821 19 C 3.867016 1.484710 2.237291 2.327608 3.345347 20 C 3.065516 2.328520 3.347948 1.482502 2.249027 21 O 3.407589 2.351040 3.331266 2.349653 3.336860 22 O 4.679387 2.497786 2.908464 3.535008 4.527136 23 O 3.269519 3.536238 4.538110 2.497152 2.936542 11 12 13 14 15 11 H 0.000000 12 H 4.890232 0.000000 13 C 2.214193 3.517726 0.000000 14 H 2.475125 4.237762 1.122694 0.000000 15 H 2.634905 4.161577 1.127770 1.804869 0.000000 16 C 3.507264 2.202957 1.529352 2.189356 2.176635 17 H 4.108654 2.513162 2.184167 2.305990 2.952472 18 H 4.271015 2.552399 2.179032 2.866611 2.275274 19 C 4.425380 3.047117 4.361674 4.765571 5.357517 20 C 2.864137 4.491650 3.860814 4.056439 4.799297 21 O 4.025732 4.184306 4.668212 5.036357 5.612455 22 O 5.578732 3.257207 5.372948 5.842401 6.319279 23 O 2.959200 5.619758 4.541740 4.673711 5.343756 16 17 18 19 20 16 C 0.000000 17 H 1.123515 0.000000 18 H 1.126662 1.800007 0.000000 19 C 3.911900 4.005956 4.870493 0.000000 20 C 4.259354 4.502402 5.322726 2.281224 0.000000 21 O 4.655683 4.893182 5.661066 1.406351 1.407481 22 O 4.683121 4.742398 5.507458 1.219956 3.408870 23 O 5.219474 5.533755 6.244148 3.407538 1.219442 21 22 23 21 O 0.000000 22 O 2.235731 0.000000 23 O 2.234315 4.440257 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 -0.851582 0.742859 1.432624 2 6 0 -1.288143 1.393837 0.280076 3 6 0 -1.309539 -1.321927 0.309166 4 6 0 -0.845867 -0.657296 1.440394 5 1 0 -0.362059 1.304789 2.243294 6 1 0 -0.348156 -1.208001 2.252574 7 6 0 0.312280 0.742729 -1.000615 8 1 0 -0.064775 1.432539 -1.760191 9 6 0 0.249115 -0.666382 -1.042144 10 1 0 -0.206215 -1.266796 -1.833251 11 1 0 -1.144515 -2.405714 0.195394 12 1 0 -1.158495 2.484484 0.183279 13 6 0 -2.426490 -0.729860 -0.475950 14 1 0 -2.459715 -1.178358 -1.504632 15 1 0 -3.385161 -1.028274 0.037631 16 6 0 -2.360116 0.795578 -0.562860 17 1 0 -2.224340 1.112033 -1.632303 18 1 0 -3.343648 1.231099 -0.227668 19 6 0 1.525052 1.099049 -0.221780 20 6 0 1.402301 -1.178481 -0.263856 21 8 0 2.144360 -0.084233 0.218815 22 8 0 2.079107 2.145672 0.071303 23 8 0 1.808411 -2.286244 0.044324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576557 0.8614934 0.6527730 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 468.9455460405 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.007612 0.000632 0.019093 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509119275623E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329242 -0.003483290 -0.000201314 2 6 0.000164546 0.000257887 0.001612981 3 6 0.000928703 -0.000408540 -0.002062396 4 6 0.000184610 0.004712206 0.002455260 5 1 -0.000591784 -0.000349885 -0.000117072 6 1 0.000365928 0.000204146 0.000121548 7 6 -0.004047438 -0.001107062 -0.003363455 8 1 -0.000163050 -0.000513089 -0.001108802 9 6 -0.004112085 0.001561912 -0.001987342 10 1 -0.000289356 0.000147325 -0.000070726 11 1 -0.000484851 -0.000340245 0.000493928 12 1 0.001090814 0.000050216 -0.000178303 13 6 -0.001720930 0.004035744 -0.000671521 14 1 0.000054845 0.001224680 0.000470266 15 1 0.000376143 0.000592721 -0.001004964 16 6 -0.001992273 -0.004308194 -0.001429416 17 1 -0.000547203 -0.000519443 0.000263565 18 1 0.000510705 -0.001114485 0.000129084 19 6 0.000981323 0.000293506 0.000310660 20 6 -0.000158710 0.000930336 0.001340075 21 8 0.005331571 0.000063929 0.003395329 22 8 0.000527145 0.000892248 0.001499195 23 8 0.002262105 -0.002822624 0.000103420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005331571 RMS 0.001770919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682407 RMS 0.001055510 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 13 14 19 20 26 27 32 33 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 --- -0.08624 0.00130 0.00259 0.00754 0.00894 Eigenvalues --- 0.00969 0.01557 0.01845 0.02058 0.02278 Eigenvalues --- 0.02630 0.02794 0.03200 0.03651 0.03731 Eigenvalues --- 0.04131 0.04529 0.05063 0.05120 0.05386 Eigenvalues --- 0.06869 0.07144 0.07322 0.07673 0.08146 Eigenvalues --- 0.08353 0.08626 0.09276 0.09661 0.10812 Eigenvalues --- 0.11394 0.12893 0.13019 0.15062 0.15481 Eigenvalues --- 0.15760 0.20392 0.23258 0.24959 0.25531 Eigenvalues --- 0.29605 0.30328 0.31208 0.31302 0.31388 Eigenvalues --- 0.31506 0.32261 0.33177 0.33369 0.33465 Eigenvalues --- 0.33550 0.33839 0.33897 0.33988 0.37944 Eigenvalues --- 0.38450 0.43585 0.48048 0.51608 0.56465 Eigenvalues --- 0.59532 0.95305 1.03642 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.55481 0.53039 0.15115 -0.14420 -0.14149 D3 R1 D20 R7 D6 1 -0.13872 -0.13347 0.12630 -0.12582 -0.12493 RFO step: Lambda0=1.255131388D-05 Lambda=-9.94367479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338883 RMS(Int)= 0.00056299 Iteration 2 RMS(Cart)= 0.00074165 RMS(Int)= 0.00013376 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63393 0.00007 0.00000 -0.00174 -0.00169 2.63224 R2 2.64597 -0.00410 0.00000 -0.00479 -0.00477 2.64120 R3 2.08092 -0.00051 0.00000 -0.00102 -0.00102 2.07990 R4 4.06421 -0.00002 0.00000 0.01805 0.01802 4.08223 R5 2.08358 0.00016 0.00000 -0.00026 -0.00026 2.08332 R6 2.81409 0.00236 0.00000 0.00341 0.00345 2.81754 R7 2.62964 0.00245 0.00000 0.00360 0.00358 2.63322 R8 4.09036 -0.00009 0.00000 0.00029 0.00029 4.09065 R9 2.08279 0.00019 0.00000 0.00028 0.00028 2.08307 R10 2.81216 0.00186 0.00000 0.00463 0.00463 2.81679 R11 2.07924 0.00015 0.00000 0.00053 0.00053 2.07977 R12 2.06574 0.00050 0.00000 -0.00006 -0.00006 2.06569 R13 2.66666 -0.00158 0.00000 -0.00408 -0.00433 2.66234 R14 2.80569 0.00531 0.00000 0.00941 0.00934 2.81504 R15 2.06463 0.00008 0.00000 0.00043 0.00043 2.06506 R16 2.80152 0.00568 0.00000 0.01146 0.01142 2.81295 R17 2.12158 -0.00090 0.00000 -0.00131 -0.00131 2.12027 R18 2.13118 -0.00092 0.00000 -0.00275 -0.00275 2.12842 R19 2.89006 -0.00523 0.00000 -0.01208 -0.01204 2.87802 R20 2.12314 -0.00048 0.00000 -0.00189 -0.00189 2.12125 R21 2.12908 -0.00082 0.00000 -0.00147 -0.00147 2.12761 R22 2.65762 0.00254 0.00000 0.00468 0.00481 2.66243 R23 2.30538 0.00140 0.00000 0.00146 0.00146 2.30685 R24 2.65975 0.00274 0.00000 0.00351 0.00365 2.66341 R25 2.30441 0.00337 0.00000 0.00230 0.00230 2.30672 A1 2.06338 0.00025 0.00000 0.00055 0.00040 2.06378 A2 2.10558 0.00006 0.00000 0.00137 0.00140 2.10698 A3 2.09947 -0.00025 0.00000 0.00012 0.00017 2.09964 A4 1.68900 0.00003 0.00000 -0.00271 -0.00263 1.68637 A5 2.09181 -0.00026 0.00000 0.00069 0.00060 2.09241 A6 2.10122 0.00013 0.00000 -0.00362 -0.00378 2.09744 A7 1.73117 -0.00037 0.00000 -0.01615 -0.01608 1.71509 A8 1.64785 0.00015 0.00000 0.00492 0.00473 1.65258 A9 2.01789 0.00022 0.00000 0.00849 0.00867 2.02655 A10 1.69403 -0.00012 0.00000 -0.00121 -0.00116 1.69287 A11 2.09865 -0.00006 0.00000 -0.00349 -0.00346 2.09519 A12 2.08169 -0.00014 0.00000 0.00673 0.00650 2.08819 A13 1.69668 -0.00001 0.00000 0.01110 0.01114 1.70782 A14 1.66154 0.00035 0.00000 -0.00423 -0.00432 1.65722 A15 2.03661 0.00012 0.00000 -0.00540 -0.00520 2.03140 A16 2.06206 -0.00036 0.00000 0.00029 0.00009 2.06215 A17 2.10185 -0.00010 0.00000 -0.00199 -0.00191 2.09994 A18 2.10800 0.00044 0.00000 0.00070 0.00079 2.10879 A19 1.53685 0.00021 0.00000 0.00743 0.00760 1.54444 A20 1.86139 -0.00005 0.00000 0.01166 0.01131 1.87270 A21 1.79550 -0.00020 0.00000 -0.03367 -0.03335 1.76215 A22 2.20711 -0.00026 0.00000 -0.00504 -0.00512 2.20199 A23 2.08841 0.00053 0.00000 0.01118 0.01124 2.09965 A24 1.86675 -0.00024 0.00000 0.00007 0.00003 1.86678 A25 1.89261 -0.00034 0.00000 -0.01066 -0.01091 1.88169 A26 1.55630 0.00009 0.00000 -0.00646 -0.00635 1.54995 A27 1.69892 0.00067 0.00000 0.03301 0.03317 1.73209 A28 2.20028 -0.00021 0.00000 0.00079 0.00066 2.20094 A29 1.86990 -0.00019 0.00000 -0.00137 -0.00138 1.86852 A30 2.11120 0.00024 0.00000 -0.00573 -0.00569 2.10551 A31 1.92483 0.00046 0.00000 -0.00178 -0.00156 1.92327 A32 1.86763 0.00042 0.00000 0.00567 0.00588 1.87351 A33 1.97605 0.00006 0.00000 0.00531 0.00459 1.98064 A34 1.86126 0.00002 0.00000 -0.00264 -0.00275 1.85851 A35 1.92589 -0.00053 0.00000 -0.00647 -0.00623 1.91966 A36 1.90361 -0.00043 0.00000 -0.00014 -0.00001 1.90359 A37 1.98208 0.00009 0.00000 0.00106 0.00039 1.98247 A38 1.91628 0.00034 0.00000 0.00283 0.00306 1.91934 A39 1.88042 0.00034 0.00000 -0.00259 -0.00241 1.87801 A40 1.91801 -0.00038 0.00000 -0.00007 0.00010 1.91812 A41 1.90792 -0.00050 0.00000 -0.00391 -0.00369 1.90423 A42 1.85439 0.00013 0.00000 0.00269 0.00260 1.85699 A43 1.89877 0.00156 0.00000 0.00393 0.00369 1.90246 A44 2.35025 0.00002 0.00000 0.00121 0.00123 2.35148 A45 2.03373 -0.00158 0.00000 -0.00455 -0.00454 2.02920 A46 1.89820 0.00132 0.00000 0.00406 0.00382 1.90202 A47 2.35395 -0.00009 0.00000 -0.00126 -0.00131 2.35264 A48 2.03086 -0.00122 0.00000 -0.00231 -0.00236 2.02849 A49 1.89075 -0.00244 0.00000 -0.00590 -0.00585 1.88491 D1 -1.14896 -0.00035 0.00000 -0.00184 -0.00175 -1.15071 D2 -2.97613 0.00014 0.00000 0.01880 0.01876 -2.95737 D3 0.58204 -0.00013 0.00000 0.00152 0.00141 0.58344 D4 1.80944 -0.00003 0.00000 0.01071 0.01080 1.82024 D5 -0.01772 0.00046 0.00000 0.03135 0.03130 0.01358 D6 -2.74274 0.00019 0.00000 0.01407 0.01395 -2.72879 D7 -0.02881 0.00026 0.00000 0.01862 0.01856 -0.01024 D8 2.95324 0.00020 0.00000 0.01166 0.01161 2.96485 D9 -2.98788 -0.00009 0.00000 0.00598 0.00594 -2.98194 D10 -0.00583 -0.00014 0.00000 -0.00098 -0.00102 -0.00685 D11 -2.99180 -0.00011 0.00000 -0.02998 -0.03001 -3.02181 D12 1.06397 0.00010 0.00000 -0.02943 -0.02953 1.03443 D13 -0.89730 0.00047 0.00000 -0.01977 -0.01970 -0.91700 D14 -0.86596 -0.00046 0.00000 -0.03385 -0.03379 -0.89975 D15 -3.09338 -0.00025 0.00000 -0.03331 -0.03332 -3.12670 D16 1.22855 0.00012 0.00000 -0.02365 -0.02349 1.20506 D17 1.17357 -0.00027 0.00000 -0.02677 -0.02659 1.14697 D18 -1.05385 -0.00006 0.00000 -0.02622 -0.02612 -1.07997 D19 -3.01511 0.00031 0.00000 -0.01656 -0.01629 -3.03140 D20 -0.47947 -0.00009 0.00000 -0.04715 -0.04714 -0.52661 D21 -2.63447 0.00008 0.00000 -0.04998 -0.04990 -2.68437 D22 1.63633 -0.00044 0.00000 -0.05323 -0.05325 1.58308 D23 1.27476 0.00005 0.00000 -0.04801 -0.04807 1.22669 D24 -0.88024 0.00023 0.00000 -0.05083 -0.05082 -0.93107 D25 -2.89262 -0.00029 0.00000 -0.05409 -0.05417 -2.94680 D26 3.06188 -0.00025 0.00000 -0.06210 -0.06216 2.99972 D27 0.90687 -0.00007 0.00000 -0.06492 -0.06491 0.84196 D28 -1.10550 -0.00059 0.00000 -0.06818 -0.06827 -1.17377 D29 1.14509 0.00023 0.00000 0.00295 0.00284 1.14794 D30 -1.83636 0.00033 0.00000 0.01019 0.01010 -1.82627 D31 2.93632 0.00013 0.00000 0.01446 0.01442 2.95075 D32 -0.04513 0.00024 0.00000 0.02170 0.02168 -0.02346 D33 -0.60069 -0.00008 0.00000 0.00709 0.00713 -0.59357 D34 2.70103 0.00003 0.00000 0.01433 0.01438 2.71541 D35 -0.94081 -0.00022 0.00000 -0.03244 -0.03238 -0.97319 D36 3.10816 0.00006 0.00000 -0.02805 -0.02801 3.08015 D37 0.99411 -0.00024 0.00000 -0.02336 -0.02345 0.97065 D38 -3.06697 -0.00012 0.00000 -0.03105 -0.03105 -3.09803 D39 0.98200 0.00015 0.00000 -0.02666 -0.02669 0.95531 D40 -1.13205 -0.00015 0.00000 -0.02197 -0.02213 -1.15419 D41 1.16053 -0.00031 0.00000 -0.02660 -0.02677 1.13375 D42 -1.07369 -0.00004 0.00000 -0.02222 -0.02241 -1.09610 D43 3.09544 -0.00034 0.00000 -0.01752 -0.01785 3.07759 D44 2.81901 -0.00037 0.00000 -0.05812 -0.05822 2.76079 D45 -1.44628 0.00013 0.00000 -0.05901 -0.05902 -1.50530 D46 0.65154 -0.00008 0.00000 -0.05215 -0.05221 0.59933 D47 1.05451 -0.00041 0.00000 -0.05558 -0.05561 0.99889 D48 3.07240 0.00009 0.00000 -0.05648 -0.05641 3.01599 D49 -1.11296 -0.00012 0.00000 -0.04962 -0.04961 -1.16257 D50 -0.70423 -0.00061 0.00000 -0.06493 -0.06499 -0.76923 D51 1.31366 -0.00011 0.00000 -0.06582 -0.06579 1.24787 D52 -2.87170 -0.00032 0.00000 -0.05897 -0.05899 -2.93069 D53 -0.07191 0.00038 0.00000 0.03670 0.03664 -0.03526 D54 1.72473 0.00011 0.00000 0.01968 0.01957 1.74430 D55 -1.88893 -0.00016 0.00000 0.00432 0.00425 -1.88468 D56 -1.82055 0.00026 0.00000 0.01973 0.01981 -1.80073 D57 -0.02391 -0.00001 0.00000 0.00271 0.00274 -0.02118 D58 2.64562 -0.00028 0.00000 -0.01265 -0.01259 2.63303 D59 1.83978 0.00003 0.00000 0.00374 0.00382 1.84361 D60 -2.64677 -0.00023 0.00000 -0.01328 -0.01325 -2.66002 D61 0.02276 -0.00051 0.00000 -0.02864 -0.02857 -0.00582 D62 1.92961 0.00023 0.00000 0.02478 0.02477 1.95438 D63 -1.24575 0.00027 0.00000 0.04755 0.04753 -1.19822 D64 -2.69258 0.00051 0.00000 0.01678 0.01679 -2.67580 D65 0.41525 0.00054 0.00000 0.03955 0.03955 0.45480 D66 -0.02770 0.00046 0.00000 0.02604 0.02612 -0.00158 D67 3.08013 0.00050 0.00000 0.04881 0.04888 3.12901 D68 -1.96412 0.00049 0.00000 0.02118 0.02128 -1.94284 D69 1.15605 0.00083 0.00000 0.05125 0.05131 1.20736 D70 -0.01061 0.00033 0.00000 0.02201 0.02202 0.01141 D71 3.10956 0.00067 0.00000 0.05207 0.05205 -3.12157 D72 2.68798 -0.00007 0.00000 0.00964 0.00969 2.69767 D73 -0.47504 0.00027 0.00000 0.03971 0.03972 -0.43531 D74 -0.11582 0.00009 0.00000 0.06723 0.06721 -0.04861 D75 2.03824 0.00032 0.00000 0.07165 0.07158 2.10982 D76 -2.21615 -0.00004 0.00000 0.07261 0.07264 -2.14351 D77 -2.28271 -0.00016 0.00000 0.07063 0.07068 -2.21203 D78 -0.12865 0.00007 0.00000 0.07505 0.07504 -0.05360 D79 1.90015 -0.00029 0.00000 0.07601 0.07611 1.97626 D80 1.96139 0.00037 0.00000 0.07764 0.07757 2.03895 D81 -2.16774 0.00059 0.00000 0.08205 0.08193 -2.08580 D82 -0.13894 0.00024 0.00000 0.08301 0.08300 -0.05595 D83 0.02109 -0.00029 0.00000 -0.01233 -0.01234 0.00875 D84 -3.09366 -0.00034 0.00000 -0.03052 -0.03046 -3.12413 D85 -0.00688 -0.00003 0.00000 -0.00555 -0.00551 -0.01239 D86 -3.13153 -0.00031 0.00000 -0.02933 -0.02926 3.12240 Item Value Threshold Converged? Maximum Force 0.005682 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.133317 0.001800 NO RMS Displacement 0.033372 0.001200 NO Predicted change in Energy=-5.668993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930716 0.688185 1.428484 2 6 0 -1.352877 1.345073 0.275009 3 6 0 -1.309487 -1.368905 0.263214 4 6 0 -0.902014 -0.709165 1.420964 5 1 0 -0.478759 1.248424 2.261106 6 1 0 -0.421681 -1.259413 2.244225 7 6 0 0.296510 0.732506 -0.978328 8 1 0 -0.085831 1.397688 -1.756947 9 6 0 0.295200 -0.675897 -1.013719 10 1 0 -0.105274 -1.299484 -1.816797 11 1 0 -1.132451 -2.451359 0.153472 12 1 0 -1.223213 2.436209 0.185585 13 6 0 -2.398699 -0.787666 -0.572014 14 1 0 -2.338747 -1.186518 -1.619013 15 1 0 -3.377033 -1.149951 -0.147525 16 6 0 -2.399474 0.735155 -0.594277 17 1 0 -2.283477 1.101920 -1.648825 18 1 0 -3.399489 1.108411 -0.236137 19 6 0 1.457254 1.145014 -0.140728 20 6 0 1.458438 -1.134082 -0.205810 21 8 0 2.128727 -0.007734 0.312363 22 8 0 1.927803 2.216219 0.207534 23 8 0 1.932019 -2.222265 0.079831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392920 0.000000 3 C 2.394355 2.714350 0.000000 4 C 1.397664 2.395075 1.393440 0.000000 5 H 1.100634 2.172097 3.395894 2.171897 0.000000 6 H 2.172024 3.395332 2.173612 1.100568 2.508543 7 C 2.701998 2.160224 2.921743 3.044910 3.370631 8 H 3.371082 2.395207 3.637639 3.899243 4.039978 9 C 3.054168 2.908831 2.164680 2.713320 3.876403 10 H 3.894102 3.595253 2.404453 3.386203 4.822927 11 H 3.394567 3.804767 1.102312 2.166767 4.307881 12 H 2.164704 1.102447 3.806884 3.394512 2.504563 13 C 2.887057 2.521857 1.490580 2.493630 3.982261 14 H 3.845035 3.311829 2.153003 3.396105 4.944070 15 H 3.441949 3.240507 2.119292 2.963136 4.466957 16 C 2.500203 1.490980 2.520006 2.896488 3.479339 17 H 3.386882 2.150878 3.272542 3.822575 4.308832 18 H 3.007057 2.122711 3.279415 3.505275 3.845321 19 C 2.893704 2.847753 3.760028 3.382751 3.086689 20 C 3.420472 3.779006 2.817185 2.898048 3.938876 21 O 3.330198 3.735378 3.698177 3.302482 3.489200 22 O 3.463632 3.395043 4.830762 4.247134 3.308373 23 O 4.299399 4.853302 3.356964 3.481358 4.755575 6 7 8 9 10 6 H 0.000000 7 C 3.855955 0.000000 8 H 4.814805 1.093114 0.000000 9 C 3.386533 1.408848 2.235470 0.000000 10 H 4.073526 2.234601 2.697906 1.092783 0.000000 11 H 2.509418 3.668773 4.422700 2.559841 2.502772 12 H 4.305587 2.562588 2.479031 3.664576 4.383461 13 C 3.473089 3.120923 3.395466 2.732158 2.659181 14 H 4.313358 3.322305 3.431148 2.750417 2.245057 15 H 3.803493 4.210558 4.462366 3.802672 3.676036 16 C 3.993376 2.723202 2.672769 3.070548 3.301161 17 H 4.919148 2.691165 2.220094 3.195868 3.246464 18 H 4.541600 3.788478 3.657441 4.176017 4.375877 19 C 3.872940 1.489653 2.248804 2.329850 3.350563 20 C 3.090829 2.330453 3.346737 1.488547 2.251184 21 O 3.435603 2.360267 3.340886 2.359397 3.345550 22 O 4.663497 2.503756 2.929830 3.538529 4.537785 23 O 3.339399 3.539105 4.533159 2.503254 2.932454 11 12 13 14 15 11 H 0.000000 12 H 4.888517 0.000000 13 C 2.213050 3.514128 0.000000 14 H 2.489312 4.198231 1.122000 0.000000 15 H 2.611975 4.196481 1.126312 1.801292 0.000000 16 C 3.509750 2.210285 1.522983 2.178669 2.169985 17 H 4.147159 2.503907 2.177920 2.289300 2.919022 18 H 4.238304 2.584004 2.170139 2.881704 2.260212 19 C 4.441512 2.993088 4.334701 4.693719 5.351378 20 C 2.928653 4.482345 3.889937 4.051975 4.835848 21 O 4.078214 4.150233 4.678461 5.007801 5.641769 22 O 5.581610 3.158763 5.324438 5.754854 6.292731 23 O 3.073903 5.627438 4.608481 4.711506 5.421032 16 17 18 19 20 16 C 0.000000 17 H 1.122517 0.000000 18 H 1.125884 1.800337 0.000000 19 C 3.904874 4.033521 4.857819 0.000000 20 C 4.304466 4.591723 5.350621 2.280025 0.000000 21 O 4.677444 4.954305 5.666375 1.408898 1.409415 22 O 4.643466 4.735253 5.459316 1.220731 3.408178 23 O 5.287966 5.639935 6.294301 3.407729 1.220661 21 22 23 21 O 0.000000 22 O 2.235470 0.000000 23 O 2.235378 4.440323 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 -0.858646 0.734687 1.422751 2 6 0 -1.316396 1.365012 0.268030 3 6 0 -1.291729 -1.348629 0.324949 4 6 0 -0.839638 -0.662574 1.450391 5 1 0 -0.374123 1.312608 2.224399 6 1 0 -0.334566 -1.195201 2.270428 7 6 0 0.284051 0.707962 -1.025579 8 1 0 -0.120758 1.355877 -1.807394 9 6 0 0.272017 -0.700834 -1.024456 10 1 0 -0.160450 -1.341715 -1.796737 11 1 0 -1.125931 -2.434860 0.237163 12 1 0 -1.182586 2.452478 0.145958 13 6 0 -2.405505 -0.780680 -0.486695 14 1 0 -2.384842 -1.206672 -1.524476 15 1 0 -3.370837 -1.124492 -0.019248 16 6 0 -2.396797 0.741031 -0.548306 17 1 0 -2.315231 1.079763 -1.615382 18 1 0 -3.381158 1.130964 -0.165420 19 6 0 1.476091 1.132921 -0.239758 20 6 0 1.459646 -1.147037 -0.245860 21 8 0 2.155196 -0.012933 0.219405 22 8 0 1.965721 2.209073 0.064119 23 8 0 1.935572 -2.231129 0.051214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572053 0.8574661 0.6505950 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 468.5519390530 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.004680 -0.000374 -0.015398 Ang= 1.84 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) = -0.514587126922E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092728 -0.000729098 0.000061643 2 6 -0.000139389 0.000117321 -0.000155548 3 6 0.000107665 0.000229973 0.000120574 4 6 -0.000130254 0.000366444 -0.000297991 5 1 -0.000003587 0.000024029 -0.000013504 6 1 0.000018991 -0.000035989 -0.000083345 7 6 -0.000072905 -0.000231167 -0.000201876 8 1 -0.000117021 -0.000055906 0.000003718 9 6 -0.000129101 0.000122369 0.000155028 10 1 0.000002525 -0.000016878 0.000009920 11 1 -0.000083784 0.000025926 0.000056538 12 1 0.000117146 -0.000008862 -0.000089434 13 6 0.000150377 0.000087015 0.000202300 14 1 0.000118339 0.000020451 -0.000121691 15 1 0.000006455 -0.000039748 -0.000112554 16 6 0.000087368 0.000005037 0.000116798 17 1 -0.000104432 0.000084733 -0.000071122 18 1 0.000019253 -0.000048059 0.000150570 19 6 0.000043173 0.000083915 0.000171133 20 6 0.000068436 0.000282413 0.000242408 21 8 0.000114207 0.000019030 -0.000014164 22 8 -0.000117303 -0.000516249 -0.000097308 23 8 -0.000048885 0.000213301 -0.000032092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729098 RMS 0.000163875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525992 RMS 0.000100923 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 4 5 6 8 10 11 13 14 20 26 27 31 32 33 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 --- -0.08703 0.00127 0.00417 0.00682 0.00912 Eigenvalues --- 0.01006 0.01539 0.01835 0.02052 0.02278 Eigenvalues --- 0.02640 0.02785 0.03206 0.03640 0.03709 Eigenvalues --- 0.04134 0.04514 0.05060 0.05111 0.05382 Eigenvalues --- 0.06869 0.07151 0.07354 0.07668 0.08142 Eigenvalues --- 0.08355 0.08652 0.09276 0.09677 0.10827 Eigenvalues --- 0.11421 0.12881 0.13032 0.15086 0.15466 Eigenvalues --- 0.15774 0.20419 0.23271 0.24968 0.25547 Eigenvalues --- 0.29634 0.30342 0.31209 0.31302 0.31387 Eigenvalues --- 0.31504 0.32273 0.33179 0.33387 0.33475 Eigenvalues --- 0.33558 0.33840 0.33897 0.33995 0.37968 Eigenvalues --- 0.38565 0.43574 0.48089 0.51710 0.56606 Eigenvalues --- 0.59692 0.95316 1.03746 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.55016 0.53246 0.15164 -0.14541 -0.14146 D3 R1 D20 R7 D6 1 -0.13849 -0.13392 0.12631 -0.12628 -0.12606 RFO step: Lambda0=9.727497997D-08 Lambda=-9.16444967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02471738 RMS(Int)= 0.00027882 Iteration 2 RMS(Cart)= 0.00037974 RMS(Int)= 0.00007091 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00013 0.00000 0.00055 0.00058 2.63282 R2 2.64120 -0.00050 0.00000 -0.00094 -0.00089 2.64031 R3 2.07990 0.00000 0.00000 0.00014 0.00014 2.08004 R4 4.08223 -0.00014 0.00000 0.00511 0.00509 4.08732 R5 2.08332 0.00001 0.00000 -0.00018 -0.00018 2.08314 R6 2.81754 -0.00020 0.00000 -0.00137 -0.00137 2.81618 R7 2.63322 -0.00039 0.00000 -0.00047 -0.00045 2.63277 R8 4.09065 -0.00022 0.00000 -0.00811 -0.00813 4.08252 R9 2.08307 -0.00004 0.00000 0.00011 0.00011 2.08318 R10 2.81679 -0.00014 0.00000 -0.00033 -0.00033 2.81646 R11 2.07977 -0.00004 0.00000 0.00014 0.00014 2.07991 R12 2.06569 0.00000 0.00000 -0.00042 -0.00042 2.06527 R13 2.66234 -0.00038 0.00000 -0.00112 -0.00122 2.66112 R14 2.81504 0.00002 0.00000 -0.00147 -0.00148 2.81356 R15 2.06506 0.00000 0.00000 0.00036 0.00036 2.06542 R16 2.81295 0.00009 0.00000 0.00099 0.00098 2.81392 R17 2.12027 0.00011 0.00000 0.00094 0.00094 2.12122 R18 2.12842 -0.00004 0.00000 -0.00039 -0.00039 2.12803 R19 2.87802 -0.00007 0.00000 -0.00004 -0.00002 2.87800 R20 2.12125 0.00008 0.00000 -0.00004 -0.00004 2.12121 R21 2.12761 0.00001 0.00000 0.00038 0.00038 2.12800 R22 2.66243 -0.00023 0.00000 -0.00030 -0.00026 2.66217 R23 2.30685 -0.00053 0.00000 -0.00051 -0.00051 2.30633 R24 2.66341 -0.00024 0.00000 -0.00140 -0.00137 2.66204 R25 2.30672 -0.00022 0.00000 -0.00042 -0.00042 2.30630 A1 2.06378 0.00000 0.00000 -0.00049 -0.00057 2.06321 A2 2.10698 -0.00003 0.00000 0.00009 0.00013 2.10711 A3 2.09964 0.00003 0.00000 0.00067 0.00071 2.10035 A4 1.68637 -0.00009 0.00000 0.00176 0.00176 1.68813 A5 2.09241 0.00007 0.00000 0.00161 0.00163 2.09403 A6 2.09744 -0.00004 0.00000 -0.00388 -0.00397 2.09348 A7 1.71509 -0.00001 0.00000 -0.00523 -0.00517 1.70992 A8 1.65258 0.00005 0.00000 0.00205 0.00198 1.65456 A9 2.02655 -0.00001 0.00000 0.00276 0.00284 2.02939 A10 1.69287 -0.00004 0.00000 -0.00322 -0.00323 1.68964 A11 2.09519 -0.00004 0.00000 -0.00126 -0.00124 2.09395 A12 2.08819 0.00003 0.00000 0.00451 0.00442 2.09262 A13 1.70782 0.00001 0.00000 0.00230 0.00236 1.71018 A14 1.65722 0.00002 0.00000 -0.00137 -0.00145 1.65577 A15 2.03140 0.00002 0.00000 -0.00230 -0.00223 2.02917 A16 2.06215 0.00010 0.00000 0.00094 0.00085 2.06300 A17 2.09994 0.00002 0.00000 0.00034 0.00038 2.10031 A18 2.10879 -0.00013 0.00000 -0.00177 -0.00172 2.10707 A19 1.54444 0.00000 0.00000 0.00148 0.00159 1.54603 A20 1.87270 0.00000 0.00000 0.00472 0.00447 1.87718 A21 1.76215 -0.00003 0.00000 -0.01607 -0.01595 1.74621 A22 2.20199 0.00003 0.00000 -0.00049 -0.00051 2.20148 A23 2.09965 0.00006 0.00000 0.00416 0.00413 2.10378 A24 1.86678 -0.00008 0.00000 0.00077 0.00080 1.86758 A25 1.88169 0.00003 0.00000 -0.00327 -0.00351 1.87818 A26 1.54995 -0.00002 0.00000 -0.00268 -0.00259 1.54736 A27 1.73209 0.00001 0.00000 0.01273 0.01286 1.74495 A28 2.20094 0.00000 0.00000 0.00043 0.00042 2.20136 A29 1.86852 -0.00007 0.00000 -0.00117 -0.00115 1.86737 A30 2.10551 0.00007 0.00000 -0.00205 -0.00206 2.10345 A31 1.92327 0.00002 0.00000 -0.00167 -0.00157 1.92170 A32 1.87351 -0.00002 0.00000 0.00153 0.00162 1.87513 A33 1.98064 0.00000 0.00000 0.00164 0.00131 1.98195 A34 1.85851 0.00000 0.00000 -0.00099 -0.00104 1.85747 A35 1.91966 -0.00001 0.00000 -0.00044 -0.00036 1.91930 A36 1.90359 0.00000 0.00000 -0.00017 -0.00006 1.90354 A37 1.98247 -0.00007 0.00000 -0.00022 -0.00054 1.98193 A38 1.91934 0.00001 0.00000 0.00206 0.00216 1.92151 A39 1.87801 0.00001 0.00000 -0.00274 -0.00264 1.87537 A40 1.91812 0.00003 0.00000 0.00115 0.00124 1.91935 A41 1.90423 0.00002 0.00000 -0.00076 -0.00066 1.90357 A42 1.85699 0.00000 0.00000 0.00043 0.00038 1.85737 A43 1.90246 0.00020 0.00000 0.00035 0.00031 1.90277 A44 2.35148 0.00003 0.00000 0.00066 0.00068 2.35216 A45 2.02920 -0.00023 0.00000 -0.00100 -0.00098 2.02821 A46 1.90202 0.00017 0.00000 0.00079 0.00075 1.90277 A47 2.35264 -0.00004 0.00000 -0.00052 -0.00050 2.35214 A48 2.02849 -0.00014 0.00000 -0.00027 -0.00025 2.02825 A49 1.88491 -0.00023 0.00000 -0.00066 -0.00065 1.88426 D1 -1.15071 -0.00001 0.00000 0.00087 0.00096 -1.14975 D2 -2.95737 0.00003 0.00000 0.00555 0.00557 -2.95180 D3 0.58344 -0.00002 0.00000 0.00353 0.00350 0.58694 D4 1.82024 0.00000 0.00000 0.00274 0.00281 1.82305 D5 0.01358 0.00004 0.00000 0.00741 0.00741 0.02099 D6 -2.72879 -0.00001 0.00000 0.00540 0.00534 -2.72345 D7 -0.01024 0.00004 0.00000 0.01106 0.01106 0.00082 D8 2.96485 -0.00001 0.00000 0.00758 0.00756 2.97241 D9 -2.98194 0.00004 0.00000 0.00926 0.00928 -2.97266 D10 -0.00685 -0.00001 0.00000 0.00579 0.00578 -0.00107 D11 -3.02181 -0.00009 0.00000 -0.02847 -0.02851 -3.05031 D12 1.03443 -0.00013 0.00000 -0.02948 -0.02949 1.00494 D13 -0.91700 -0.00003 0.00000 -0.02527 -0.02526 -0.94225 D14 -0.89975 -0.00004 0.00000 -0.02756 -0.02757 -0.92732 D15 -3.12670 -0.00007 0.00000 -0.02857 -0.02855 3.12793 D16 1.20506 0.00002 0.00000 -0.02436 -0.02432 1.18074 D17 1.14697 -0.00004 0.00000 -0.02518 -0.02512 1.12185 D18 -1.07997 -0.00007 0.00000 -0.02619 -0.02611 -1.10608 D19 -3.03140 0.00002 0.00000 -0.02198 -0.02187 -3.05327 D20 -0.52661 0.00001 0.00000 -0.03388 -0.03387 -0.56049 D21 -2.68437 0.00001 0.00000 -0.03682 -0.03676 -2.72114 D22 1.58308 0.00000 0.00000 -0.03690 -0.03688 1.54620 D23 1.22669 -0.00008 0.00000 -0.03131 -0.03139 1.19531 D24 -0.93107 -0.00008 0.00000 -0.03425 -0.03427 -0.96534 D25 -2.94680 -0.00009 0.00000 -0.03432 -0.03440 -2.98119 D26 2.99972 -0.00006 0.00000 -0.03565 -0.03567 2.96405 D27 0.84196 -0.00006 0.00000 -0.03858 -0.03856 0.80340 D28 -1.17377 -0.00007 0.00000 -0.03866 -0.03868 -1.21245 D29 1.14794 0.00000 0.00000 0.00165 0.00155 1.14949 D30 -1.82627 0.00003 0.00000 0.00493 0.00486 -1.82141 D31 2.95075 -0.00001 0.00000 0.00203 0.00202 2.95277 D32 -0.02346 0.00001 0.00000 0.00532 0.00532 -0.01814 D33 -0.59357 0.00000 0.00000 0.00418 0.00422 -0.58935 D34 2.71541 0.00002 0.00000 0.00747 0.00752 2.72294 D35 -0.97319 -0.00006 0.00000 -0.02997 -0.02995 -1.00314 D36 3.08015 -0.00006 0.00000 -0.02866 -0.02863 3.05152 D37 0.97065 -0.00012 0.00000 -0.02703 -0.02702 0.94363 D38 -3.09803 -0.00001 0.00000 -0.02843 -0.02844 -3.12647 D39 0.95531 -0.00001 0.00000 -0.02712 -0.02712 0.92819 D40 -1.15419 -0.00008 0.00000 -0.02549 -0.02551 -1.17970 D41 1.13375 -0.00003 0.00000 -0.02619 -0.02627 1.10748 D42 -1.09610 -0.00003 0.00000 -0.02488 -0.02494 -1.12104 D43 3.07759 -0.00010 0.00000 -0.02325 -0.02334 3.05425 D44 2.76079 -0.00005 0.00000 -0.03529 -0.03535 2.72544 D45 -1.50530 -0.00004 0.00000 -0.03649 -0.03649 -1.54180 D46 0.59933 -0.00005 0.00000 -0.03463 -0.03463 0.56470 D47 0.99889 -0.00002 0.00000 -0.03161 -0.03158 0.96731 D48 3.01599 -0.00002 0.00000 -0.03280 -0.03272 2.98326 D49 -1.16257 -0.00003 0.00000 -0.03094 -0.03086 -1.19343 D50 -0.76923 -0.00005 0.00000 -0.03306 -0.03308 -0.80230 D51 1.24787 -0.00005 0.00000 -0.03425 -0.03422 1.21365 D52 -2.93069 -0.00006 0.00000 -0.03239 -0.03236 -2.96305 D53 -0.03526 0.00004 0.00000 0.03419 0.03420 -0.00106 D54 1.74430 0.00003 0.00000 0.02818 0.02811 1.77241 D55 -1.88468 0.00005 0.00000 0.02167 0.02163 -1.86306 D56 -1.80073 0.00003 0.00000 0.02865 0.02872 -1.77201 D57 -0.02118 0.00002 0.00000 0.02264 0.02263 0.00146 D58 2.63303 0.00004 0.00000 0.01613 0.01615 2.64918 D59 1.84361 -0.00002 0.00000 0.01836 0.01842 1.86202 D60 -2.66002 -0.00003 0.00000 0.01235 0.01233 -2.64769 D61 -0.00582 -0.00001 0.00000 0.00584 0.00584 0.00003 D62 1.95438 -0.00001 0.00000 -0.00409 -0.00424 1.95013 D63 -1.19822 -0.00002 0.00000 -0.00406 -0.00419 -1.20240 D64 -2.67580 -0.00001 0.00000 -0.01101 -0.01103 -2.68683 D65 0.45480 -0.00002 0.00000 -0.01098 -0.01097 0.44382 D66 -0.00158 0.00003 0.00000 -0.00298 -0.00295 -0.00453 D67 3.12901 0.00001 0.00000 -0.00295 -0.00289 3.12612 D68 -1.94284 -0.00002 0.00000 -0.00804 -0.00787 -1.95071 D69 1.20736 0.00000 0.00000 -0.00785 -0.00771 1.19965 D70 0.01141 -0.00001 0.00000 -0.00689 -0.00693 0.00449 D71 -3.12157 0.00001 0.00000 -0.00671 -0.00676 -3.12834 D72 2.69767 -0.00001 0.00000 -0.01216 -0.01215 2.68552 D73 -0.43531 0.00001 0.00000 -0.01197 -0.01199 -0.44731 D74 -0.04861 0.00008 0.00000 0.04618 0.04619 -0.00242 D75 2.10982 0.00006 0.00000 0.04961 0.04958 2.15940 D76 -2.14351 0.00009 0.00000 0.05034 0.05036 -2.09315 D77 -2.21203 0.00005 0.00000 0.04752 0.04756 -2.16447 D78 -0.05360 0.00004 0.00000 0.05095 0.05095 -0.00265 D79 1.97626 0.00007 0.00000 0.05168 0.05173 2.02799 D80 2.03895 0.00005 0.00000 0.04906 0.04905 2.08800 D81 -2.08580 0.00004 0.00000 0.05249 0.05244 -2.03337 D82 -0.05595 0.00007 0.00000 0.05322 0.05322 -0.00273 D83 0.00875 -0.00004 0.00000 -0.00136 -0.00141 0.00734 D84 -3.12413 -0.00003 0.00000 -0.00139 -0.00146 -3.12559 D85 -0.01239 0.00003 0.00000 0.00501 0.00506 -0.00733 D86 3.12240 0.00001 0.00000 0.00486 0.00493 3.12733 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.100802 0.001800 NO RMS Displacement 0.024708 0.001200 NO Predicted change in Energy=-4.861237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920739 0.679549 1.429539 2 6 0 -1.342778 1.344536 0.280299 3 6 0 -1.318735 -1.369476 0.256504 4 6 0 -0.908828 -0.717539 1.417523 5 1 0 -0.458285 1.232398 2.261439 6 1 0 -0.436032 -1.276570 2.239327 7 6 0 0.290479 0.715399 -0.990480 8 1 0 -0.106482 1.363785 -1.775611 9 6 0 0.300996 -0.692710 -1.002739 10 1 0 -0.085248 -1.333115 -1.799785 11 1 0 -1.155070 -2.454102 0.146857 12 1 0 -1.196862 2.433363 0.188974 13 6 0 -2.392900 -0.775798 -0.589090 14 1 0 -2.305015 -1.150168 -1.643665 15 1 0 -3.378533 -1.154661 -0.197800 16 6 0 -2.405178 0.747076 -0.577145 17 1 0 -2.320688 1.139384 -1.625454 18 1 0 -3.397784 1.103856 -0.182795 19 6 0 1.447660 1.152265 -0.161739 20 6 0 1.464880 -1.126371 -0.181386 21 8 0 2.127963 0.013802 0.313328 22 8 0 1.910765 2.232791 0.166163 23 8 0 1.943142 -2.205326 0.129407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393226 0.000000 3 C 2.394351 2.714223 0.000000 4 C 1.397191 2.394525 1.393201 0.000000 5 H 1.100710 2.172515 3.395569 2.171967 0.000000 6 H 2.171888 3.395612 2.172414 1.100642 2.509164 7 C 2.706441 2.162919 2.913973 3.047971 3.376820 8 H 3.377008 2.399076 3.615213 3.895096 4.054480 9 C 3.048230 2.915227 2.160378 2.705912 3.864894 10 H 3.895818 3.616345 2.398153 3.377616 4.818149 11 H 3.394106 3.805614 1.102372 2.165843 4.306651 12 H 2.165897 1.102350 3.805390 3.394184 2.506577 13 C 2.891394 2.520796 1.490406 2.496469 3.987619 14 H 3.835188 3.294099 2.152089 3.392253 4.933241 15 H 3.471788 3.258660 2.120213 2.983251 4.502639 16 C 2.496979 1.490256 2.520936 2.891861 3.476132 17 H 3.391798 2.151811 3.292424 3.834217 4.311049 18 H 2.985869 2.120244 3.260797 3.474680 3.825109 19 C 2.892220 2.831768 3.766569 3.397539 3.083965 20 C 3.398177 3.768485 2.828314 2.891046 3.902531 21 O 3.314171 3.717255 3.714352 3.313036 3.459594 22 O 3.467865 3.374546 4.838817 4.268542 3.317131 23 O 4.267864 4.839583 3.369665 3.465038 4.704291 6 7 8 9 10 6 H 0.000000 7 C 3.863601 0.000000 8 H 4.816618 1.092892 0.000000 9 C 3.375662 1.408202 2.234399 0.000000 10 H 4.054710 2.234403 2.697092 1.092971 0.000000 11 H 2.506397 3.664545 4.401327 2.558164 2.488082 12 H 4.306555 2.560213 2.488478 3.665527 4.401955 13 C 3.475636 3.096014 3.348635 2.726735 2.664891 14 H 4.311229 3.262449 3.342292 2.722379 2.232758 15 H 3.822664 4.193699 4.420224 3.794767 3.666597 16 C 3.988132 2.727346 2.664706 3.094752 3.347256 17 H 4.932068 2.720505 2.230608 3.258462 3.337789 18 H 4.506116 3.795594 3.665692 4.192962 4.418867 19 C 3.900340 1.488869 2.250485 2.329389 3.348151 20 C 3.081538 2.329372 3.348374 1.489063 2.250523 21 O 3.456675 2.359768 3.343481 2.359872 3.343312 22 O 4.703305 2.503124 2.931714 3.537830 4.534832 23 O 3.312827 3.537808 4.535263 2.503279 2.932048 11 12 13 14 15 11 H 0.000000 12 H 4.887825 0.000000 13 C 2.211457 3.512066 0.000000 14 H 2.495714 4.174717 1.122500 0.000000 15 H 2.598292 4.217013 1.126107 1.800830 0.000000 16 C 3.512049 2.211454 1.522970 2.178768 2.169776 17 H 4.172876 2.495900 2.178805 2.289678 2.901702 18 H 4.218709 2.598049 2.169786 2.899812 2.258650 19 C 4.458174 2.959343 4.318560 4.645414 5.349331 20 C 2.955462 4.460241 3.895073 4.043629 4.843524 21 O 4.110544 4.113904 4.677181 4.983567 5.652261 22 O 5.600596 3.114176 5.305049 5.700235 6.291579 23 O 3.108233 5.601840 4.621802 4.722710 5.434261 16 17 18 19 20 16 C 0.000000 17 H 1.122495 0.000000 18 H 1.126087 1.800740 0.000000 19 C 3.896293 4.042657 4.845732 0.000000 20 C 4.317845 4.642145 5.349712 2.278786 0.000000 21 O 4.677606 4.981597 5.654046 1.408758 1.408693 22 O 4.624632 4.723413 5.438470 1.220460 3.406402 23 O 5.303186 5.696216 6.290760 3.406419 1.220439 21 22 23 21 O 0.000000 22 O 2.234445 0.000000 23 O 2.234394 4.438388 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 -0.845884 0.698847 1.436378 2 6 0 -1.303989 1.357549 0.297374 3 6 0 -1.301816 -1.356673 0.296254 4 6 0 -0.845222 -0.698344 1.436051 5 1 0 -0.349430 1.254913 2.246246 6 1 0 -0.347399 -1.254250 2.245095 7 6 0 0.277400 0.704664 -1.025943 8 1 0 -0.142624 1.349616 -1.801848 9 6 0 0.276576 -0.703537 -1.026367 10 1 0 -0.143139 -1.347475 -1.803393 11 1 0 -1.150611 -2.443462 0.190187 12 1 0 -1.153048 2.444363 0.191414 13 6 0 -2.401189 -0.761485 -0.515190 14 1 0 -2.354339 -1.145377 -1.568963 15 1 0 -3.374951 -1.129115 -0.085361 16 6 0 -2.401248 0.761485 -0.516011 17 1 0 -2.351634 1.144299 -1.570046 18 1 0 -3.376177 1.129531 -0.089250 19 6 0 1.467097 1.139141 -0.243266 20 6 0 1.465970 -1.139644 -0.243768 21 8 0 2.155283 -0.000734 0.216824 22 8 0 1.950084 2.218619 0.058354 23 8 0 1.946782 -2.219768 0.058928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580807 0.8584977 0.6512505 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 468.6723624600 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005192 -0.000380 -0.000828 Ang= -0.60 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) = -0.515033301435E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 -0.000126897 0.000027131 -0.000003671 2 6 0.000391660 -0.000030627 0.000044907 3 6 0.000087228 -0.000069180 -0.000041605 4 6 0.000101212 0.000110612 0.000017163 5 1 -0.000014126 -0.000036639 -0.000055891 6 1 -0.000032526 0.000011316 0.000010135 7 6 -0.000340540 0.000407135 -0.000073475 8 1 0.000045968 0.000045073 -0.000039426 9 6 -0.000183962 -0.000436735 -0.000110986 10 1 0.000031785 -0.000014628 -0.000030530 11 1 -0.000036812 -0.000026955 0.000045073 12 1 -0.000063655 0.000020904 0.000057706 13 6 -0.000151317 -0.000004823 -0.000083391 14 1 0.000035227 0.000051726 0.000049796 15 1 -0.000040687 -0.000009317 -0.000006031 16 6 -0.000159519 -0.000025237 -0.000057489 17 1 0.000020014 -0.000047511 0.000027300 18 1 -0.000049422 0.000009177 0.000008841 19 6 0.000084875 0.000131011 -0.000106237 20 6 -0.000016756 -0.000079094 0.000006964 21 8 0.000177361 0.000007842 0.000226931 22 8 0.000090036 0.000300257 0.000091943 23 8 0.000150854 -0.000341439 0.000021971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436735 RMS 0.000132156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494034 RMS 0.000081759 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 4 5 6 8 10 11 13 14 20 21 22 25 27 28 30 31 32 33 35 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 --- -0.08789 0.00129 0.00420 0.00764 0.00907 Eigenvalues --- 0.01002 0.01521 0.01831 0.02043 0.02278 Eigenvalues --- 0.02615 0.02751 0.03208 0.03616 0.03708 Eigenvalues --- 0.04110 0.04489 0.05054 0.05093 0.05383 Eigenvalues --- 0.06865 0.07153 0.07349 0.07680 0.08104 Eigenvalues --- 0.08330 0.08662 0.09271 0.09687 0.10824 Eigenvalues --- 0.11429 0.12860 0.13026 0.15072 0.15381 Eigenvalues --- 0.15772 0.20412 0.23272 0.24959 0.25553 Eigenvalues --- 0.29648 0.30346 0.31209 0.31303 0.31387 Eigenvalues --- 0.31505 0.32281 0.33180 0.33396 0.33485 Eigenvalues --- 0.33561 0.33841 0.33897 0.33998 0.38016 Eigenvalues --- 0.38663 0.43567 0.48082 0.51764 0.56815 Eigenvalues --- 0.59901 0.95319 1.03809 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 R13 1 0.55859 0.52499 -0.14795 0.14716 -0.14211 D3 R1 R7 D6 D20 1 -0.13545 -0.13436 -0.12745 -0.12487 0.12443 RFO step: Lambda0=2.391380976D-07 Lambda=-3.48097179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121751 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 -0.00009 0.00000 -0.00039 -0.00039 2.63242 R2 2.64031 -0.00002 0.00000 0.00008 0.00008 2.64038 R3 2.08004 -0.00007 0.00000 -0.00019 -0.00019 2.07985 R4 4.08732 -0.00004 0.00000 -0.00072 -0.00072 4.08661 R5 2.08314 0.00001 0.00000 0.00004 0.00004 2.08318 R6 2.81618 0.00020 0.00000 0.00061 0.00061 2.81679 R7 2.63277 0.00008 0.00000 -0.00037 -0.00037 2.63240 R8 4.08252 0.00004 0.00000 0.00393 0.00393 4.08645 R9 2.08318 0.00002 0.00000 -0.00001 -0.00001 2.08317 R10 2.81646 0.00014 0.00000 0.00032 0.00032 2.81678 R11 2.07991 -0.00001 0.00000 -0.00004 -0.00004 2.07987 R12 2.06527 0.00004 0.00000 0.00005 0.00005 2.06532 R13 2.66112 0.00049 0.00000 0.00066 0.00066 2.66177 R14 2.81356 0.00029 0.00000 0.00070 0.00070 2.81426 R15 2.06542 0.00002 0.00000 -0.00009 -0.00009 2.06533 R16 2.81392 0.00028 0.00000 0.00031 0.00031 2.81423 R17 2.12122 -0.00006 0.00000 -0.00012 -0.00012 2.12110 R18 2.12803 0.00004 0.00000 0.00010 0.00010 2.12813 R19 2.87800 0.00002 0.00000 0.00005 0.00005 2.87805 R20 2.12121 -0.00004 0.00000 -0.00014 -0.00014 2.12107 R21 2.12800 0.00005 0.00000 0.00019 0.00019 2.12818 R22 2.66217 0.00033 0.00000 0.00046 0.00046 2.66263 R23 2.30633 0.00032 0.00000 0.00023 0.00023 2.30656 R24 2.66204 0.00034 0.00000 0.00057 0.00057 2.66262 R25 2.30630 0.00037 0.00000 0.00028 0.00028 2.30658 A1 2.06321 0.00005 0.00000 0.00005 0.00005 2.06326 A2 2.10711 -0.00002 0.00000 0.00002 0.00002 2.10712 A3 2.10035 -0.00002 0.00000 -0.00021 -0.00021 2.10013 A4 1.68813 0.00002 0.00000 0.00057 0.00057 1.68870 A5 2.09403 0.00001 0.00000 -0.00016 -0.00016 2.09387 A6 2.09348 -0.00005 0.00000 -0.00047 -0.00047 2.09300 A7 1.70992 -0.00001 0.00000 0.00107 0.00107 1.71099 A8 1.65456 0.00005 0.00000 0.00060 0.00060 1.65516 A9 2.02939 0.00001 0.00000 -0.00024 -0.00024 2.02916 A10 1.68964 -0.00002 0.00000 -0.00105 -0.00105 1.68859 A11 2.09395 0.00003 0.00000 -0.00006 -0.00006 2.09389 A12 2.09262 -0.00005 0.00000 0.00041 0.00041 2.09303 A13 1.71018 -0.00001 0.00000 0.00090 0.00090 1.71108 A14 1.65577 0.00006 0.00000 -0.00040 -0.00040 1.65537 A15 2.02917 0.00001 0.00000 -0.00012 -0.00012 2.02905 A16 2.06300 0.00003 0.00000 0.00029 0.00029 2.06328 A17 2.10031 -0.00002 0.00000 -0.00019 -0.00019 2.10012 A18 2.10707 0.00000 0.00000 0.00008 0.00008 2.10715 A19 1.54603 0.00003 0.00000 0.00075 0.00075 1.54678 A20 1.87718 -0.00003 0.00000 0.00041 0.00041 1.87759 A21 1.74621 0.00002 0.00000 -0.00081 -0.00081 1.74539 A22 2.20148 0.00002 0.00000 0.00024 0.00024 2.20172 A23 2.10378 -0.00003 0.00000 -0.00041 -0.00041 2.10337 A24 1.86758 0.00001 0.00000 -0.00009 -0.00009 1.86749 A25 1.87818 -0.00006 0.00000 -0.00070 -0.00070 1.87748 A26 1.54736 0.00003 0.00000 -0.00107 -0.00107 1.54629 A27 1.74495 0.00004 0.00000 0.00084 0.00084 1.74579 A28 2.20136 0.00001 0.00000 0.00054 0.00054 2.20190 A29 1.86737 0.00000 0.00000 0.00010 0.00010 1.86748 A30 2.10345 -0.00002 0.00000 -0.00011 -0.00011 2.10334 A31 1.92170 0.00000 0.00000 -0.00041 -0.00041 1.92129 A32 1.87513 0.00002 0.00000 0.00046 0.00046 1.87559 A33 1.98195 -0.00002 0.00000 0.00000 0.00000 1.98195 A34 1.85747 0.00001 0.00000 0.00019 0.00019 1.85766 A35 1.91930 0.00001 0.00000 -0.00053 -0.00053 1.91877 A36 1.90354 -0.00001 0.00000 0.00034 0.00034 1.90388 A37 1.98193 0.00002 0.00000 0.00003 0.00003 1.98197 A38 1.92151 0.00000 0.00000 -0.00024 -0.00024 1.92127 A39 1.87537 0.00001 0.00000 0.00026 0.00026 1.87562 A40 1.91935 -0.00001 0.00000 -0.00053 -0.00053 1.91882 A41 1.90357 -0.00002 0.00000 0.00024 0.00024 1.90381 A42 1.85737 0.00001 0.00000 0.00028 0.00028 1.85765 A43 1.90277 -0.00005 0.00000 -0.00008 -0.00008 1.90269 A44 2.35216 -0.00001 0.00000 -0.00007 -0.00007 2.35208 A45 2.02821 0.00006 0.00000 0.00016 0.00016 2.02837 A46 1.90277 -0.00005 0.00000 -0.00005 -0.00005 1.90271 A47 2.35214 -0.00002 0.00000 -0.00013 -0.00013 2.35201 A48 2.02825 0.00007 0.00000 0.00017 0.00017 2.02842 A49 1.88426 0.00009 0.00000 0.00010 0.00010 1.88435 D1 -1.14975 -0.00003 0.00000 0.00003 0.00003 -1.14971 D2 -2.95180 -0.00003 0.00000 -0.00155 -0.00155 -2.95335 D3 0.58694 0.00003 0.00000 0.00099 0.00099 0.58793 D4 1.82305 -0.00003 0.00000 -0.00095 -0.00095 1.82210 D5 0.02099 -0.00003 0.00000 -0.00253 -0.00253 0.01847 D6 -2.72345 0.00003 0.00000 0.00000 0.00000 -2.72344 D7 0.00082 -0.00002 0.00000 -0.00094 -0.00094 -0.00012 D8 2.97241 0.00001 0.00000 0.00025 0.00025 2.97266 D9 -2.97266 -0.00002 0.00000 0.00001 0.00001 -2.97264 D10 -0.00107 0.00001 0.00000 0.00121 0.00121 0.00014 D11 -3.05031 0.00000 0.00000 -0.00058 -0.00058 -3.05089 D12 1.00494 -0.00003 0.00000 -0.00121 -0.00121 1.00373 D13 -0.94225 -0.00003 0.00000 -0.00091 -0.00091 -0.94316 D14 -0.92732 0.00001 0.00000 -0.00036 -0.00036 -0.92768 D15 3.12793 -0.00001 0.00000 -0.00099 -0.00099 3.12694 D16 1.18074 -0.00001 0.00000 -0.00069 -0.00069 1.18005 D17 1.12185 0.00003 0.00000 -0.00030 -0.00030 1.12155 D18 -1.10608 0.00001 0.00000 -0.00094 -0.00094 -1.10702 D19 -3.05327 0.00001 0.00000 -0.00064 -0.00064 -3.05391 D20 -0.56049 -0.00002 0.00000 -0.00176 -0.00176 -0.56225 D21 -2.72114 -0.00001 0.00000 -0.00091 -0.00091 -2.72204 D22 1.54620 -0.00003 0.00000 -0.00126 -0.00126 1.54494 D23 1.19531 0.00003 0.00000 -0.00082 -0.00082 1.19449 D24 -0.96534 0.00004 0.00000 0.00003 0.00003 -0.96531 D25 -2.98119 0.00002 0.00000 -0.00032 -0.00032 -2.98151 D26 2.96405 0.00004 0.00000 0.00066 0.00066 2.96470 D27 0.80340 0.00005 0.00000 0.00151 0.00151 0.80491 D28 -1.21245 0.00003 0.00000 0.00116 0.00116 -1.21129 D29 1.14949 0.00005 0.00000 0.00056 0.00056 1.15005 D30 -1.82141 0.00001 0.00000 -0.00062 -0.00062 -1.82203 D31 2.95277 0.00003 0.00000 0.00095 0.00095 2.95372 D32 -0.01814 -0.00001 0.00000 -0.00023 -0.00023 -0.01836 D33 -0.58935 0.00000 0.00000 0.00157 0.00157 -0.58777 D34 2.72294 -0.00004 0.00000 0.00040 0.00040 2.72334 D35 -1.00314 0.00003 0.00000 -0.00115 -0.00115 -1.00429 D36 3.05152 0.00002 0.00000 -0.00116 -0.00116 3.05036 D37 0.94363 0.00003 0.00000 -0.00091 -0.00091 0.94272 D38 -3.12647 0.00001 0.00000 -0.00104 -0.00104 -3.12750 D39 0.92819 0.00000 0.00000 -0.00105 -0.00105 0.92714 D40 -1.17970 0.00001 0.00000 -0.00080 -0.00080 -1.18050 D41 1.10748 -0.00001 0.00000 -0.00098 -0.00098 1.10650 D42 -1.12104 -0.00002 0.00000 -0.00099 -0.00100 -1.12204 D43 3.05425 -0.00001 0.00000 -0.00074 -0.00074 3.05351 D44 2.72544 -0.00002 0.00000 -0.00343 -0.00343 2.72201 D45 -1.54180 0.00000 0.00000 -0.00317 -0.00317 -1.54497 D46 0.56470 -0.00001 0.00000 -0.00243 -0.00243 0.56227 D47 0.96731 -0.00002 0.00000 -0.00204 -0.00204 0.96527 D48 2.98326 0.00000 0.00000 -0.00178 -0.00178 2.98148 D49 -1.19343 -0.00001 0.00000 -0.00103 -0.00103 -1.19446 D50 -0.80230 -0.00005 0.00000 -0.00282 -0.00282 -0.80513 D51 1.21365 -0.00003 0.00000 -0.00256 -0.00256 1.21108 D52 -2.96305 -0.00004 0.00000 -0.00182 -0.00182 -2.96486 D53 -0.00106 0.00002 0.00000 0.00136 0.00135 0.00030 D54 1.77241 0.00002 0.00000 -0.00038 -0.00038 1.77203 D55 -1.86306 0.00000 0.00000 0.00066 0.00066 -1.86240 D56 -1.77201 0.00000 0.00000 -0.00009 -0.00009 -1.77210 D57 0.00146 0.00000 0.00000 -0.00182 -0.00182 -0.00037 D58 2.64918 -0.00003 0.00000 -0.00079 -0.00079 2.64839 D59 1.86202 0.00003 0.00000 0.00057 0.00057 1.86260 D60 -2.64769 0.00003 0.00000 -0.00116 -0.00116 -2.64885 D61 0.00003 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D62 1.95013 -0.00004 0.00000 -0.00113 -0.00113 1.94901 D63 -1.20240 -0.00001 0.00000 -0.00006 -0.00006 -1.20247 D64 -2.68683 0.00000 0.00000 -0.00082 -0.00082 -2.68765 D65 0.44382 0.00003 0.00000 0.00024 0.00024 0.44406 D66 -0.00453 -0.00002 0.00000 -0.00122 -0.00122 -0.00576 D67 3.12612 0.00002 0.00000 -0.00016 -0.00016 3.12595 D68 -1.95071 0.00005 0.00000 0.00183 0.00183 -1.94888 D69 1.19965 0.00006 0.00000 0.00347 0.00347 1.20312 D70 0.00449 0.00001 0.00000 0.00143 0.00143 0.00592 D71 -3.12834 0.00002 0.00000 0.00308 0.00308 -3.12526 D72 2.68552 0.00000 0.00000 0.00261 0.00261 2.68813 D73 -0.44731 0.00000 0.00000 0.00426 0.00426 -0.44305 D74 -0.00242 0.00000 0.00000 0.00237 0.00237 -0.00005 D75 2.15940 0.00000 0.00000 0.00168 0.00168 2.16108 D76 -2.09315 -0.00001 0.00000 0.00186 0.00186 -2.09129 D77 -2.16447 0.00001 0.00000 0.00332 0.00332 -2.16115 D78 -0.00265 0.00001 0.00000 0.00263 0.00263 -0.00003 D79 2.02799 0.00000 0.00000 0.00280 0.00280 2.03079 D80 2.08800 0.00001 0.00000 0.00320 0.00320 2.09120 D81 -2.03337 0.00001 0.00000 0.00250 0.00250 -2.03087 D82 -0.00273 0.00000 0.00000 0.00268 0.00268 -0.00005 D83 0.00734 0.00002 0.00000 0.00212 0.00212 0.00947 D84 -3.12559 0.00000 0.00000 0.00128 0.00128 -3.12431 D85 -0.00733 -0.00002 0.00000 -0.00220 -0.00220 -0.00953 D86 3.12733 -0.00003 0.00000 -0.00350 -0.00350 3.12382 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006247 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-1.620930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920452 0.679354 1.429332 2 6 0 -1.341875 1.344402 0.280153 3 6 0 -1.320267 -1.369907 0.257178 4 6 0 -0.909259 -0.717782 1.417468 5 1 0 -0.457047 1.231810 2.260833 6 1 0 -0.437062 -1.276781 2.239610 7 6 0 0.290450 0.715012 -0.991049 8 1 0 -0.106237 1.363053 -1.776640 9 6 0 0.301853 -0.693443 -1.002718 10 1 0 -0.084636 -1.334881 -1.798750 11 1 0 -1.157912 -2.454796 0.148262 12 1 0 -1.196607 2.433400 0.189563 13 6 0 -2.393511 -0.775506 -0.589373 14 1 0 -2.303466 -1.148656 -1.644131 15 1 0 -3.379887 -1.154859 -0.200285 16 6 0 -2.405611 0.747389 -0.576510 17 1 0 -2.321623 1.139731 -1.624765 18 1 0 -3.397901 1.104336 -0.181233 19 6 0 1.447576 1.152931 -0.162121 20 6 0 1.466100 -1.126224 -0.181122 21 8 0 2.127548 0.014747 0.314805 22 8 0 1.910107 2.233979 0.165314 23 8 0 1.946448 -2.204945 0.127847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393018 0.000000 3 C 2.394424 2.714492 0.000000 4 C 1.397231 2.394419 1.393007 0.000000 5 H 1.100611 2.172255 3.395396 2.171789 0.000000 6 H 2.171792 3.395403 2.172271 1.100622 2.508760 7 C 2.706621 2.162539 2.915367 3.048468 3.376473 8 H 3.377669 2.399490 3.616539 3.895773 4.054810 9 C 3.048519 2.915547 2.162455 2.706416 3.864363 10 H 3.895670 3.616773 2.398927 3.377110 4.817345 11 H 3.394175 3.805936 1.102364 2.165625 4.306418 12 H 2.165633 1.102373 3.805918 3.394152 2.506178 13 C 2.891658 2.521115 1.490575 2.496747 3.987842 14 H 3.834126 3.292850 2.151885 3.391586 4.932000 15 H 3.474019 3.260463 2.120744 2.985325 4.505140 16 C 2.496743 1.490580 2.521101 2.891667 3.475928 17 H 3.391569 2.151862 3.292827 3.834098 4.310800 18 H 2.985345 2.120790 3.260467 3.474089 3.824729 19 C 2.892153 2.830778 3.768484 3.398432 3.082939 20 C 3.398427 3.768487 2.831135 2.892170 3.901534 21 O 3.312729 3.715654 3.715914 3.312803 3.456646 22 O 3.467948 3.373414 4.840635 4.269614 3.316468 23 O 4.269913 4.840882 3.374232 3.468406 4.705073 6 7 8 9 10 6 H 0.000000 7 C 3.864411 0.000000 8 H 4.817513 1.092919 0.000000 9 C 3.376236 1.408549 2.234875 0.000000 10 H 4.054125 2.234979 2.698111 1.092924 0.000000 11 H 2.506209 3.666533 4.403095 2.560866 2.489375 12 H 4.306395 2.560868 2.490082 3.666615 4.403387 13 C 3.475933 3.096228 3.348829 2.728108 2.665783 14 H 4.310838 3.260088 3.339769 2.721455 2.231994 15 H 3.824680 4.194413 4.420584 3.796315 3.666903 16 C 3.987854 2.727936 2.665797 3.096451 3.349126 17 H 4.931987 2.721196 2.231788 3.260383 3.340373 18 H 4.505193 3.796223 3.667058 4.194642 4.420845 19 C 3.901752 1.489240 2.250590 2.329889 3.348946 20 C 3.082959 2.329868 3.348794 1.489225 2.250564 21 O 3.456898 2.360203 3.343930 2.360205 3.344005 22 O 4.705033 2.503543 2.931781 3.538444 4.535781 23 O 3.316949 3.538418 4.535548 2.503499 2.931567 11 12 13 14 15 11 H 0.000000 12 H 4.888524 0.000000 13 C 2.211521 3.512321 0.000000 14 H 2.496191 4.173571 1.122437 0.000000 15 H 2.597787 4.218329 1.126160 1.800947 0.000000 16 C 3.512270 2.211603 1.522997 2.178356 2.170094 17 H 4.173545 2.496203 2.178379 2.288541 2.900725 18 H 4.218239 2.597998 2.170065 2.900660 2.259347 19 C 4.461009 2.958882 4.319185 4.643702 5.350864 20 C 2.959567 4.460756 3.896956 4.043579 4.846110 21 O 4.113469 4.112855 4.677821 4.982452 5.653772 22 O 5.603360 3.113202 5.305438 5.698290 6.293006 23 O 3.114465 5.603289 4.625251 4.724132 5.438768 16 17 18 19 20 16 C 0.000000 17 H 1.122420 0.000000 18 H 1.126186 1.800948 0.000000 19 C 3.896566 4.043064 4.845758 0.000000 20 C 4.319364 4.643868 5.351066 2.279310 0.000000 21 O 4.677685 4.982234 5.653658 1.409001 1.408997 22 O 4.624464 4.723273 5.437935 1.220579 3.407070 23 O 5.305922 5.698679 6.293563 3.407094 1.220588 21 22 23 21 O 0.000000 22 O 2.234865 0.000000 23 O 2.234901 4.439231 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 -0.846094 0.698486 1.436062 2 6 0 -1.303468 1.357129 0.296984 3 6 0 -1.303394 -1.357364 0.296929 4 6 0 -0.845987 -0.698745 1.435993 5 1 0 -0.348904 1.254251 2.245551 6 1 0 -0.348820 -1.254509 2.245511 7 6 0 0.277265 0.704097 -1.026423 8 1 0 -0.142450 1.348608 -1.802900 9 6 0 0.277503 -0.704452 -1.026206 10 1 0 -0.142227 -1.349503 -1.802233 11 1 0 -1.153335 -2.444388 0.191727 12 1 0 -1.153251 2.444136 0.191744 13 6 0 -2.401809 -0.761638 -0.515726 14 1 0 -2.352582 -1.144384 -1.569740 15 1 0 -3.376426 -1.129856 -0.088206 16 6 0 -2.401828 0.761359 -0.515723 17 1 0 -2.352584 1.144157 -1.569700 18 1 0 -3.376519 1.129492 -0.088229 19 6 0 1.466743 1.139809 -0.243393 20 6 0 1.467195 -1.139501 -0.243163 21 8 0 2.154721 0.000334 0.218742 22 8 0 1.948972 2.219880 0.057793 23 8 0 1.950100 -2.219351 0.057772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577594 0.8580896 0.6509435 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 468.6192137538 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000056 -0.000164 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) = -0.515047415728E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018741 0.000028196 -0.000011948 2 6 -0.000067696 0.000005119 -0.000018113 3 6 -0.000072996 -0.000021146 -0.000005592 4 6 -0.000003553 -0.000024078 0.000018720 5 1 0.000004738 0.000005251 0.000016119 6 1 0.000006928 -0.000002946 0.000007268 7 6 0.000034522 -0.000102659 0.000001820 8 1 -0.000004144 0.000001018 0.000003905 9 6 -0.000000470 0.000103836 0.000011695 10 1 0.000014278 0.000013498 -0.000014873 11 1 0.000001294 -0.000001404 -0.000006223 12 1 -0.000008805 -0.000006112 -0.000006887 13 6 0.000019370 0.000010987 0.000003057 14 1 0.000000120 -0.000006741 0.000004608 15 1 0.000036710 0.000015953 0.000000836 16 6 -0.000003512 0.000000791 0.000024895 17 1 -0.000001197 0.000006503 -0.000004829 18 1 0.000051480 -0.000015073 -0.000003255 19 6 -0.000004195 -0.000029525 0.000022417 20 6 0.000029118 0.000007544 0.000004557 21 8 -0.000019036 -0.000008336 -0.000031283 22 8 -0.000009095 -0.000028464 -0.000016823 23 8 -0.000022598 0.000047787 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103836 RMS 0.000027014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099784 RMS 0.000014880 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 4 5 6 8 10 11 13 14 20 21 22 25 27 28 30 31 32 33 35 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 --- -0.08860 0.00048 0.00416 0.00778 0.00901 Eigenvalues --- 0.01028 0.01520 0.01833 0.02035 0.02285 Eigenvalues --- 0.02619 0.02725 0.03216 0.03596 0.03713 Eigenvalues --- 0.04085 0.04472 0.05039 0.05079 0.05372 Eigenvalues --- 0.06854 0.07149 0.07328 0.07662 0.08094 Eigenvalues --- 0.08300 0.08660 0.09272 0.09677 0.10821 Eigenvalues --- 0.11430 0.12847 0.13027 0.15062 0.15326 Eigenvalues --- 0.15772 0.20408 0.23283 0.24954 0.25561 Eigenvalues --- 0.29653 0.30354 0.31210 0.31320 0.31387 Eigenvalues --- 0.31513 0.32336 0.33181 0.33400 0.33496 Eigenvalues --- 0.33562 0.33843 0.33898 0.34002 0.38026 Eigenvalues --- 0.38781 0.43564 0.48123 0.51800 0.57019 Eigenvalues --- 0.60146 0.95325 1.03929 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 R13 1 0.56452 0.52262 -0.14675 0.14348 -0.14268 R1 D3 R7 D6 D46 1 -0.13443 -0.13333 -0.12869 -0.12429 -0.12358 RFO step: Lambda0=1.698772386D-08 Lambda=-1.55939846D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052434 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00001 0.00000 0.00015 0.00015 2.63257 R2 2.64038 0.00003 0.00000 0.00004 0.00004 2.64042 R3 2.07985 0.00002 0.00000 0.00005 0.00005 2.07991 R4 4.08661 0.00001 0.00000 -0.00056 -0.00056 4.08604 R5 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R6 2.81679 -0.00005 0.00000 -0.00016 -0.00016 2.81662 R7 2.63240 0.00002 0.00000 0.00015 0.00015 2.63255 R8 4.08645 0.00002 0.00000 0.00012 0.00012 4.08657 R9 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R10 2.81678 -0.00004 0.00000 -0.00015 -0.00015 2.81663 R11 2.07987 0.00001 0.00000 0.00004 0.00004 2.07991 R12 2.06532 0.00000 0.00000 0.00003 0.00003 2.06534 R13 2.66177 -0.00010 0.00000 -0.00018 -0.00018 2.66160 R14 2.81426 -0.00003 0.00000 -0.00001 -0.00001 2.81424 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R16 2.81423 -0.00001 0.00000 0.00002 0.00002 2.81424 R17 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 R18 2.12813 -0.00004 0.00000 -0.00013 -0.00013 2.12800 R19 2.87805 -0.00002 0.00000 -0.00006 -0.00006 2.87798 R20 2.12107 0.00001 0.00000 0.00001 0.00001 2.12108 R21 2.12818 -0.00005 0.00000 -0.00017 -0.00017 2.12801 R22 2.66263 -0.00004 0.00000 -0.00008 -0.00008 2.66255 R23 2.30656 -0.00003 0.00000 -0.00002 -0.00002 2.30654 R24 2.66262 -0.00005 0.00000 -0.00009 -0.00008 2.66253 R25 2.30658 -0.00005 0.00000 -0.00004 -0.00004 2.30653 A1 2.06326 -0.00001 0.00000 -0.00005 -0.00005 2.06321 A2 2.10712 0.00001 0.00000 0.00005 0.00005 2.10718 A3 2.10013 0.00000 0.00000 0.00003 0.00003 2.10016 A4 1.68870 0.00000 0.00000 0.00003 0.00003 1.68873 A5 2.09387 0.00000 0.00000 0.00007 0.00007 2.09395 A6 2.09300 0.00001 0.00000 -0.00015 -0.00015 2.09285 A7 1.71099 0.00001 0.00000 0.00004 0.00004 1.71103 A8 1.65516 -0.00001 0.00000 0.00027 0.00027 1.65543 A9 2.02916 0.00000 0.00000 -0.00005 -0.00005 2.02910 A10 1.68859 0.00000 0.00000 -0.00004 -0.00004 1.68854 A11 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A12 2.09303 0.00000 0.00000 0.00011 0.00011 2.09313 A13 1.71108 0.00001 0.00000 0.00006 0.00006 1.71114 A14 1.65537 -0.00002 0.00000 -0.00032 -0.00032 1.65505 A15 2.02905 0.00000 0.00000 -0.00002 -0.00002 2.02903 A16 2.06328 -0.00002 0.00000 -0.00001 -0.00001 2.06327 A17 2.10012 0.00001 0.00000 0.00001 0.00001 2.10014 A18 2.10715 0.00001 0.00000 -0.00002 -0.00002 2.10714 A19 1.54678 -0.00001 0.00000 0.00008 0.00008 1.54686 A20 1.87759 0.00001 0.00000 0.00017 0.00017 1.87776 A21 1.74539 0.00000 0.00000 -0.00006 -0.00006 1.74533 A22 2.20172 0.00000 0.00000 -0.00007 -0.00007 2.20165 A23 2.10337 0.00000 0.00000 -0.00001 -0.00001 2.10336 A24 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86747 A25 1.87748 0.00001 0.00000 -0.00008 -0.00008 1.87741 A26 1.54629 0.00000 0.00000 0.00022 0.00022 1.54650 A27 1.74579 0.00000 0.00000 0.00012 0.00012 1.74591 A28 2.20190 -0.00001 0.00000 -0.00011 -0.00011 2.20179 A29 1.86748 0.00000 0.00000 0.00001 0.00001 1.86748 A30 2.10334 0.00000 0.00000 -0.00004 -0.00004 2.10330 A31 1.92129 0.00000 0.00000 -0.00003 -0.00003 1.92126 A32 1.87559 -0.00001 0.00000 -0.00010 -0.00010 1.87549 A33 1.98195 0.00001 0.00000 0.00007 0.00007 1.98202 A34 1.85766 0.00000 0.00000 0.00001 0.00001 1.85767 A35 1.91877 0.00000 0.00000 0.00014 0.00014 1.91891 A36 1.90388 0.00000 0.00000 -0.00009 -0.00009 1.90379 A37 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A38 1.92127 0.00000 0.00000 0.00010 0.00010 1.92137 A39 1.87562 -0.00001 0.00000 -0.00029 -0.00029 1.87533 A40 1.91882 0.00000 0.00000 0.00012 0.00012 1.91895 A41 1.90381 0.00000 0.00000 -0.00005 -0.00005 1.90376 A42 1.85765 0.00000 0.00000 0.00009 0.00009 1.85774 A43 1.90269 0.00001 0.00000 0.00004 0.00004 1.90274 A44 2.35208 -0.00001 0.00000 -0.00005 -0.00005 2.35203 A45 2.02837 0.00000 0.00000 0.00001 0.00001 2.02838 A46 1.90271 0.00001 0.00000 0.00002 0.00002 1.90273 A47 2.35201 0.00000 0.00000 0.00004 0.00004 2.35205 A48 2.02842 -0.00001 0.00000 -0.00005 -0.00005 2.02837 A49 1.88435 -0.00002 0.00000 -0.00005 -0.00005 1.88431 D1 -1.14971 0.00000 0.00000 -0.00021 -0.00021 -1.14992 D2 -2.95335 0.00000 0.00000 -0.00030 -0.00030 -2.95364 D3 0.58793 -0.00001 0.00000 0.00009 0.00009 0.58801 D4 1.82210 0.00001 0.00000 0.00001 0.00001 1.82212 D5 0.01847 0.00000 0.00000 -0.00007 -0.00007 0.01840 D6 -2.72344 -0.00001 0.00000 0.00031 0.00031 -2.72313 D7 -0.00012 0.00000 0.00000 0.00037 0.00037 0.00025 D8 2.97266 0.00000 0.00000 0.00028 0.00028 2.97294 D9 -2.97264 0.00000 0.00000 0.00015 0.00015 -2.97250 D10 0.00014 0.00000 0.00000 0.00005 0.00005 0.00019 D11 -3.05089 0.00001 0.00000 -0.00025 -0.00025 -3.05115 D12 1.00373 0.00001 0.00000 -0.00025 -0.00025 1.00348 D13 -0.94316 0.00001 0.00000 -0.00025 -0.00025 -0.94342 D14 -0.92768 0.00000 0.00000 -0.00016 -0.00016 -0.92785 D15 3.12694 0.00001 0.00000 -0.00016 -0.00016 3.12678 D16 1.18005 0.00001 0.00000 -0.00016 -0.00016 1.17988 D17 1.12155 0.00000 0.00000 -0.00016 -0.00016 1.12139 D18 -1.10702 0.00000 0.00000 -0.00015 -0.00015 -1.10716 D19 -3.05391 0.00000 0.00000 -0.00016 -0.00016 -3.05406 D20 -0.56225 0.00000 0.00000 -0.00106 -0.00106 -0.56331 D21 -2.72204 0.00000 0.00000 -0.00132 -0.00132 -2.72336 D22 1.54494 0.00000 0.00000 -0.00131 -0.00131 1.54363 D23 1.19449 0.00000 0.00000 -0.00090 -0.00090 1.19359 D24 -0.96531 -0.00001 0.00000 -0.00116 -0.00116 -0.96646 D25 -2.98151 0.00000 0.00000 -0.00115 -0.00115 -2.98266 D26 2.96470 0.00000 0.00000 -0.00072 -0.00072 2.96398 D27 0.80491 -0.00001 0.00000 -0.00098 -0.00098 0.80393 D28 -1.21129 0.00000 0.00000 -0.00097 -0.00097 -1.21226 D29 1.15005 -0.00001 0.00000 -0.00029 -0.00029 1.14976 D30 -1.82203 -0.00001 0.00000 -0.00019 -0.00019 -1.82222 D31 2.95372 0.00000 0.00000 -0.00023 -0.00023 2.95349 D32 -0.01836 0.00000 0.00000 -0.00014 -0.00014 -0.01850 D33 -0.58777 0.00001 0.00000 0.00009 0.00009 -0.58768 D34 2.72334 0.00001 0.00000 0.00019 0.00019 2.72352 D35 -1.00429 -0.00001 0.00000 -0.00029 -0.00029 -1.00458 D36 3.05036 0.00000 0.00000 -0.00024 -0.00024 3.05011 D37 0.94272 0.00000 0.00000 -0.00025 -0.00025 0.94247 D38 -3.12750 -0.00001 0.00000 -0.00032 -0.00032 -3.12783 D39 0.92714 0.00000 0.00000 -0.00028 -0.00028 0.92686 D40 -1.18050 0.00000 0.00000 -0.00029 -0.00029 -1.18079 D41 1.10650 -0.00001 0.00000 -0.00025 -0.00025 1.10625 D42 -1.12204 0.00000 0.00000 -0.00020 -0.00020 -1.12224 D43 3.05351 0.00000 0.00000 -0.00021 -0.00022 3.05329 D44 2.72201 0.00000 0.00000 -0.00082 -0.00082 2.72119 D45 -1.54497 0.00000 0.00000 -0.00088 -0.00088 -1.54585 D46 0.56227 0.00000 0.00000 -0.00102 -0.00102 0.56125 D47 0.96527 0.00001 0.00000 -0.00059 -0.00059 0.96468 D48 2.98148 0.00001 0.00000 -0.00065 -0.00065 2.98083 D49 -1.19446 0.00000 0.00000 -0.00080 -0.00080 -1.19526 D50 -0.80513 0.00001 0.00000 -0.00050 -0.00050 -0.80562 D51 1.21108 0.00001 0.00000 -0.00056 -0.00056 1.21052 D52 -2.96486 0.00000 0.00000 -0.00070 -0.00070 -2.96556 D53 0.00030 0.00000 0.00000 0.00036 0.00036 0.00065 D54 1.77203 0.00000 0.00000 0.00053 0.00053 1.77256 D55 -1.86240 0.00000 0.00000 0.00025 0.00025 -1.86215 D56 -1.77210 0.00000 0.00000 0.00015 0.00015 -1.77195 D57 -0.00037 0.00001 0.00000 0.00033 0.00033 -0.00004 D58 2.64839 0.00000 0.00000 0.00004 0.00004 2.64844 D59 1.86260 0.00000 0.00000 0.00035 0.00035 1.86295 D60 -2.64885 0.00001 0.00000 0.00053 0.00053 -2.64833 D61 -0.00010 0.00000 0.00000 0.00024 0.00024 0.00015 D62 1.94901 0.00001 0.00000 0.00012 0.00012 1.94913 D63 -1.20247 0.00000 0.00000 -0.00015 -0.00015 -1.20262 D64 -2.68765 0.00000 0.00000 0.00017 0.00017 -2.68747 D65 0.44406 0.00000 0.00000 -0.00010 -0.00010 0.44396 D66 -0.00576 0.00000 0.00000 -0.00003 -0.00003 -0.00579 D67 3.12595 -0.00001 0.00000 -0.00030 -0.00030 3.12565 D68 -1.94888 -0.00001 0.00000 -0.00035 -0.00035 -1.94923 D69 1.20312 -0.00001 0.00000 -0.00053 -0.00053 1.20259 D70 0.00592 0.00000 0.00000 -0.00038 -0.00038 0.00554 D71 -3.12526 0.00000 0.00000 -0.00056 -0.00056 -3.12582 D72 2.68813 -0.00001 0.00000 -0.00067 -0.00067 2.68747 D73 -0.44305 -0.00001 0.00000 -0.00085 -0.00085 -0.44390 D74 -0.00005 0.00000 0.00000 0.00141 0.00141 0.00137 D75 2.16108 0.00000 0.00000 0.00166 0.00166 2.16274 D76 -2.09129 0.00001 0.00000 0.00180 0.00180 -2.08949 D77 -2.16115 0.00000 0.00000 0.00130 0.00130 -2.15985 D78 -0.00003 0.00000 0.00000 0.00155 0.00155 0.00152 D79 2.03079 0.00001 0.00000 0.00169 0.00169 2.03248 D80 2.09120 -0.00001 0.00000 0.00126 0.00126 2.09246 D81 -2.03087 0.00000 0.00000 0.00151 0.00151 -2.02936 D82 -0.00005 0.00000 0.00000 0.00165 0.00165 0.00160 D83 0.00947 0.00000 0.00000 -0.00021 -0.00021 0.00926 D84 -3.12431 0.00001 0.00000 0.00001 0.00001 -3.12430 D85 -0.00953 0.00000 0.00000 0.00036 0.00036 -0.00917 D86 3.12382 0.00000 0.00000 0.00051 0.00051 3.12433 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-6.948405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920220 0.679315 1.429281 2 6 0 -1.341630 1.344376 0.280007 3 6 0 -1.320505 -1.369961 0.257153 4 6 0 -0.909502 -0.717846 1.417546 5 1 0 -0.456684 1.231733 2.260772 6 1 0 -0.437590 -1.276952 2.239805 7 6 0 0.290286 0.714763 -0.991104 8 1 0 -0.106465 1.362587 -1.776862 9 6 0 0.301876 -0.693599 -1.002567 10 1 0 -0.084252 -1.335107 -1.798716 11 1 0 -1.158318 -2.454881 0.148240 12 1 0 -1.196314 2.433345 0.189289 13 6 0 -2.393208 -0.775351 -0.589797 14 1 0 -2.302425 -1.148082 -1.644637 15 1 0 -3.379675 -1.155046 -0.201476 16 6 0 -2.405720 0.747500 -0.576161 17 1 0 -2.322831 1.140520 -1.624256 18 1 0 -3.397617 1.103888 -0.179658 19 6 0 1.447470 1.152932 -0.162402 20 6 0 1.466101 -1.126120 -0.180785 21 8 0 2.127641 0.014963 0.314633 22 8 0 1.910022 2.234097 0.164571 23 8 0 1.946289 -2.204710 0.128797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393098 0.000000 3 C 2.394503 2.714515 0.000000 4 C 1.397251 2.394471 1.393087 0.000000 5 H 1.100640 2.172383 3.395509 2.171849 0.000000 6 H 2.171834 3.395506 2.172349 1.100641 2.508845 7 C 2.706445 2.162241 2.915282 3.048517 3.376377 8 H 3.377634 2.399307 3.616341 3.895807 4.054906 9 C 3.048327 2.915382 2.162517 2.706469 3.864155 10 H 3.895729 3.616866 2.399194 3.377335 4.817345 11 H 3.394251 3.805958 1.102369 2.165719 4.306530 12 H 2.165740 1.102361 3.805938 3.394242 2.506385 13 C 2.891785 2.521035 1.490495 2.496821 3.988013 14 H 3.833907 3.292374 2.151790 3.391504 4.931784 15 H 3.474647 3.260761 2.120545 2.985655 4.505914 16 C 2.496629 1.490493 2.521060 2.891500 3.475832 17 H 3.391772 2.151867 3.293459 3.834525 4.310948 18 H 2.984366 2.120426 3.259620 3.472822 3.823759 19 C 2.892010 2.830452 3.768647 3.398729 3.082820 20 C 3.398005 3.768161 2.831328 2.892203 3.900996 21 O 3.312591 3.715425 3.716319 3.313255 3.456403 22 O 3.468012 3.373155 4.840879 4.270085 3.316638 23 O 4.269160 4.840381 3.374200 3.468023 4.704118 6 7 8 9 10 6 H 0.000000 7 C 3.864649 0.000000 8 H 4.817720 1.092933 0.000000 9 C 3.376402 1.408457 2.234765 0.000000 10 H 4.054366 2.234834 2.697874 1.092923 0.000000 11 H 2.506314 3.666497 4.402893 2.560984 2.489608 12 H 4.306575 2.560631 2.489989 3.666453 4.403416 13 C 3.476017 3.095582 3.347998 2.727736 2.665725 14 H 4.310813 3.258749 3.338140 2.720513 2.231369 15 H 3.824994 4.193843 4.419754 3.795854 3.666526 16 C 3.987682 2.727947 2.665818 3.096718 3.349791 17 H 4.932472 2.722229 2.232684 3.261837 3.342215 18 H 4.503772 3.796115 3.667379 4.194567 4.421361 19 C 3.902356 1.489233 2.250589 2.329794 3.348736 20 C 3.083187 2.329809 3.348744 1.489234 2.250549 21 O 3.457708 2.360200 3.343900 2.360189 3.343861 22 O 4.705884 2.503499 2.931709 3.538326 4.535510 23 O 3.316620 3.538340 4.535520 2.503505 2.931658 11 12 13 14 15 11 H 0.000000 12 H 4.888546 0.000000 13 C 2.211441 3.512159 0.000000 14 H 2.496219 4.172935 1.122434 0.000000 15 H 2.597364 4.218568 1.126090 1.800897 0.000000 16 C 3.512266 2.211482 1.522963 2.178426 2.169945 17 H 4.174295 2.495874 2.178445 2.288784 2.900146 18 H 4.217441 2.597945 2.169928 2.901203 2.259111 19 C 4.461271 2.958503 4.318767 4.642563 5.350666 20 C 2.959972 4.460404 3.896741 4.042911 4.845907 21 O 4.114042 4.112537 4.677677 4.981655 5.653832 22 O 5.603703 3.112818 5.305058 5.697111 6.292947 23 O 3.114731 5.602782 4.625006 4.723675 5.438453 16 17 18 19 20 16 C 0.000000 17 H 1.122426 0.000000 18 H 1.126094 1.800936 0.000000 19 C 3.896491 4.043803 4.845366 0.000000 20 C 4.319464 4.645134 5.350578 2.279202 0.000000 21 O 4.677764 4.983259 5.653190 1.408959 1.408952 22 O 4.624314 4.723649 5.437546 1.220568 3.406963 23 O 5.305892 5.699925 6.292797 3.406959 1.220564 21 22 23 21 O 0.000000 22 O 2.234823 0.000000 23 O 2.234809 4.439099 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 -0.845775 0.698021 1.436239 2 6 0 -1.303098 1.357081 0.297285 3 6 0 -1.303729 -1.357434 0.296491 4 6 0 -0.846255 -0.699230 1.435866 5 1 0 -0.348397 1.253443 2.245888 6 1 0 -0.349406 -1.255402 2.245326 7 6 0 0.277158 0.704127 -1.026245 8 1 0 -0.142585 1.348705 -1.802671 9 6 0 0.277473 -0.704329 -1.026284 10 1 0 -0.141965 -1.349169 -1.802644 11 1 0 -1.153930 -2.444466 0.190945 12 1 0 -1.152748 2.444080 0.192264 13 6 0 -2.401577 -0.761152 -0.516378 14 1 0 -2.351655 -1.143150 -1.570628 15 1 0 -3.376341 -1.129774 -0.089726 16 6 0 -2.401852 0.761810 -0.515096 17 1 0 -2.353676 1.145632 -1.568755 18 1 0 -3.376075 1.129333 -0.086256 19 6 0 1.466733 1.139733 -0.243319 20 6 0 1.467125 -1.139470 -0.243213 21 8 0 2.154826 0.000267 0.218539 22 8 0 1.949062 2.219780 0.057747 23 8 0 1.949807 -2.219319 0.057986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578074 0.8581298 0.6509768 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 468.6251421543 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000002 0.000037 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) = -0.515047602120E-01 A.U. after 11 cycles NFock= 10 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 -0.000006377 -0.000000957 -0.000023971 2 6 0.000024578 -0.000009004 0.000048428 3 6 0.000035135 0.000013234 0.000047819 4 6 -0.000004480 -0.000005032 -0.000030774 5 1 -0.000004109 -0.000005654 -0.000006455 6 1 -0.000003380 0.000004630 -0.000006243 7 6 0.000004339 0.000029173 -0.000001429 8 1 0.000000542 0.000002441 0.000002750 9 6 -0.000012422 -0.000036667 0.000018233 10 1 0.000007832 0.000000038 -0.000007049 11 1 0.000002556 0.000003335 0.000003543 12 1 0.000003023 0.000002854 0.000003027 13 6 -0.000007526 0.000005847 -0.000015910 14 1 -0.000003645 0.000001274 -0.000003826 15 1 -0.000016454 -0.000001717 0.000006673 16 6 -0.000004772 -0.000008734 -0.000020419 17 1 0.000005504 -0.000005185 -0.000000541 18 1 -0.000022394 0.000005271 -0.000001288 19 6 0.000008631 0.000009049 -0.000002525 20 6 -0.000002080 -0.000006339 -0.000012307 21 8 -0.000003905 0.000007485 -0.000000996 22 8 -0.000000696 0.000006116 0.000000963 23 8 0.000000100 -0.000011458 0.000002296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048428 RMS 0.000014134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038173 RMS 0.000007096 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 4 5 6 8 10 11 13 14 20 21 22 25 27 28 30 31 32 33 35 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 --- -0.08892 0.00059 0.00439 0.00778 0.00910 Eigenvalues --- 0.01032 0.01505 0.01829 0.02029 0.02286 Eigenvalues --- 0.02619 0.02706 0.03208 0.03577 0.03713 Eigenvalues --- 0.04061 0.04429 0.05018 0.05073 0.05356 Eigenvalues --- 0.06843 0.07144 0.07311 0.07634 0.08085 Eigenvalues --- 0.08275 0.08661 0.09279 0.09669 0.10821 Eigenvalues --- 0.11431 0.12842 0.13029 0.15055 0.15291 Eigenvalues --- 0.15772 0.20404 0.23289 0.24950 0.25567 Eigenvalues --- 0.29658 0.30363 0.31211 0.31332 0.31387 Eigenvalues --- 0.31522 0.32414 0.33182 0.33404 0.33509 Eigenvalues --- 0.33565 0.33845 0.33899 0.34008 0.38038 Eigenvalues --- 0.38903 0.43564 0.48168 0.51839 0.57165 Eigenvalues --- 0.60329 0.95329 1.04014 Eigenvectors required to have negative eigenvalues: R8 R4 D60 R13 D58 1 0.56497 0.52550 -0.14404 -0.14264 0.14123 R1 D3 R7 D6 D46 1 -0.13450 -0.13374 -0.12939 -0.12431 -0.12399 RFO step: Lambda0=3.905348267D-12 Lambda=-8.53008537D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082931 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 -0.00003 0.00000 -0.00003 -0.00003 2.63254 R2 2.64042 -0.00001 0.00000 0.00001 0.00001 2.64043 R3 2.07991 -0.00001 0.00000 0.00000 0.00000 2.07990 R4 4.08604 0.00000 0.00000 0.00028 0.00028 4.08632 R5 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81662 0.00003 0.00000 0.00001 0.00001 2.81664 R7 2.63255 -0.00004 0.00000 0.00001 0.00001 2.63256 R8 4.08657 0.00000 0.00000 -0.00016 -0.00016 4.08640 R9 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R10 2.81663 0.00003 0.00000 0.00000 0.00000 2.81663 R11 2.07991 -0.00001 0.00000 -0.00001 -0.00001 2.07990 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66160 0.00003 0.00000 0.00003 0.00003 2.66162 R14 2.81424 0.00000 0.00000 0.00002 0.00002 2.81426 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R16 2.81424 -0.00001 0.00000 0.00000 0.00000 2.81425 R17 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12108 R18 2.12800 0.00002 0.00000 0.00002 0.00002 2.12803 R19 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R20 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R21 2.12801 0.00002 0.00000 0.00001 0.00001 2.12802 R22 2.66255 0.00000 0.00000 0.00002 0.00002 2.66256 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66253 0.00001 0.00000 0.00002 0.00002 2.66256 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 2.06321 0.00001 0.00000 0.00004 0.00004 2.06325 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10715 A3 2.10016 0.00000 0.00000 -0.00002 -0.00002 2.10015 A4 1.68873 0.00000 0.00000 -0.00011 -0.00011 1.68862 A5 2.09395 0.00000 0.00000 -0.00002 -0.00002 2.09393 A6 2.09285 0.00000 0.00000 0.00020 0.00020 2.09305 A7 1.71103 0.00000 0.00000 0.00001 0.00001 1.71104 A8 1.65543 0.00001 0.00000 -0.00025 -0.00025 1.65518 A9 2.02910 0.00000 0.00000 -0.00004 -0.00004 2.02906 A10 1.68854 0.00000 0.00000 0.00016 0.00016 1.68870 A11 2.09392 0.00000 0.00000 0.00002 0.00002 2.09394 A12 2.09313 0.00000 0.00000 -0.00020 -0.00020 2.09293 A13 1.71114 0.00000 0.00000 -0.00010 -0.00010 1.71104 A14 1.65505 0.00001 0.00000 0.00023 0.00023 1.65528 A15 2.02903 0.00000 0.00000 0.00006 0.00007 2.02910 A16 2.06327 0.00001 0.00000 -0.00003 -0.00003 2.06324 A17 2.10014 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10714 0.00000 0.00000 0.00004 0.00004 2.10718 A19 1.54686 0.00000 0.00000 -0.00013 -0.00013 1.54673 A20 1.87776 -0.00001 0.00000 -0.00020 -0.00020 1.87756 A21 1.74533 0.00000 0.00000 0.00042 0.00042 1.74575 A22 2.20165 0.00000 0.00000 0.00004 0.00004 2.20169 A23 2.10336 0.00000 0.00000 -0.00006 -0.00006 2.10330 A24 1.86747 0.00000 0.00000 -0.00001 -0.00001 1.86746 A25 1.87741 0.00000 0.00000 0.00018 0.00018 1.87759 A26 1.54650 0.00000 0.00000 0.00006 0.00006 1.54656 A27 1.74591 0.00000 0.00000 -0.00038 -0.00038 1.74552 A28 2.20179 0.00000 0.00000 -0.00002 -0.00002 2.20177 A29 1.86748 0.00000 0.00000 0.00001 0.00001 1.86749 A30 2.10330 0.00000 0.00000 0.00007 0.00007 2.10337 A31 1.92126 0.00000 0.00000 0.00008 0.00008 1.92133 A32 1.87549 0.00001 0.00000 -0.00008 -0.00008 1.87541 A33 1.98202 0.00000 0.00000 -0.00003 -0.00003 1.98199 A34 1.85767 0.00000 0.00000 0.00002 0.00002 1.85769 A35 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A36 1.90379 0.00000 0.00000 0.00002 0.00002 1.90381 A37 1.98199 -0.00001 0.00000 0.00002 0.00002 1.98201 A38 1.92137 0.00000 0.00000 -0.00010 -0.00010 1.92127 A39 1.87533 0.00001 0.00000 0.00014 0.00014 1.87547 A40 1.91895 0.00000 0.00000 -0.00004 -0.00004 1.91891 A41 1.90376 0.00000 0.00000 0.00003 0.00003 1.90379 A42 1.85774 0.00000 0.00000 -0.00006 -0.00006 1.85768 A43 1.90274 -0.00001 0.00000 0.00000 0.00000 1.90274 A44 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A45 2.02838 0.00001 0.00000 -0.00001 -0.00001 2.02837 A46 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A47 2.35205 0.00000 0.00000 0.00000 0.00000 2.35205 A48 2.02837 0.00001 0.00000 0.00000 0.00000 2.02837 A49 1.88431 0.00001 0.00000 0.00000 0.00000 1.88431 D1 -1.14992 0.00000 0.00000 0.00007 0.00007 -1.14985 D2 -2.95364 0.00000 0.00000 0.00014 0.00014 -2.95351 D3 0.58801 0.00000 0.00000 -0.00025 -0.00025 0.58777 D4 1.82212 0.00000 0.00000 0.00004 0.00004 1.82216 D5 0.01840 0.00000 0.00000 0.00011 0.00011 0.01851 D6 -2.72313 0.00000 0.00000 -0.00027 -0.00027 -2.72340 D7 0.00025 0.00000 0.00000 -0.00032 -0.00032 -0.00008 D8 2.97294 0.00000 0.00000 -0.00029 -0.00029 2.97264 D9 -2.97250 0.00000 0.00000 -0.00030 -0.00030 -2.97279 D10 0.00019 0.00000 0.00000 -0.00027 -0.00027 -0.00007 D11 -3.05115 0.00000 0.00000 0.00077 0.00077 -3.05037 D12 1.00348 -0.00001 0.00000 0.00082 0.00082 1.00431 D13 -0.94342 -0.00001 0.00000 0.00072 0.00072 -0.94269 D14 -0.92785 0.00000 0.00000 0.00073 0.00073 -0.92712 D15 3.12678 0.00000 0.00000 0.00078 0.00078 3.12756 D16 1.17988 0.00000 0.00000 0.00068 0.00068 1.18056 D17 1.12139 0.00000 0.00000 0.00064 0.00064 1.12203 D18 -1.10716 0.00000 0.00000 0.00069 0.00069 -1.10648 D19 -3.05406 0.00000 0.00000 0.00059 0.00059 -3.05348 D20 -0.56331 0.00001 0.00000 0.00144 0.00144 -0.56187 D21 -2.72336 0.00001 0.00000 0.00155 0.00155 -2.72181 D22 1.54363 0.00000 0.00000 0.00160 0.00160 1.54522 D23 1.19359 0.00001 0.00000 0.00120 0.00120 1.19479 D24 -0.96646 0.00001 0.00000 0.00131 0.00131 -0.96515 D25 -2.98266 0.00000 0.00000 0.00136 0.00136 -2.98130 D26 2.96398 0.00000 0.00000 0.00107 0.00107 2.96506 D27 0.80393 0.00000 0.00000 0.00118 0.00118 0.80511 D28 -1.21226 0.00000 0.00000 0.00123 0.00123 -1.21104 D29 1.14976 0.00001 0.00000 0.00006 0.00006 1.14982 D30 -1.82222 0.00000 0.00000 0.00004 0.00004 -1.82219 D31 2.95349 0.00000 0.00000 0.00005 0.00005 2.95354 D32 -0.01850 0.00000 0.00000 0.00002 0.00002 -0.01847 D33 -0.58768 0.00000 0.00000 -0.00026 -0.00026 -0.58794 D34 2.72352 0.00000 0.00000 -0.00029 -0.00029 2.72323 D35 -1.00458 0.00001 0.00000 0.00084 0.00084 -1.00374 D36 3.05011 0.00000 0.00000 0.00080 0.00080 3.05092 D37 0.94247 0.00000 0.00000 0.00075 0.00075 0.94321 D38 -3.12783 0.00001 0.00000 0.00081 0.00081 -3.12702 D39 0.92686 0.00000 0.00000 0.00077 0.00077 0.92763 D40 -1.18079 0.00000 0.00000 0.00071 0.00071 -1.18007 D41 1.10625 0.00001 0.00000 0.00071 0.00071 1.10696 D42 -1.12224 0.00000 0.00000 0.00067 0.00067 -1.12157 D43 3.05329 0.00000 0.00000 0.00062 0.00062 3.05391 D44 2.72119 0.00000 0.00000 0.00149 0.00149 2.72268 D45 -1.54585 0.00000 0.00000 0.00151 0.00151 -1.54434 D46 0.56125 0.00000 0.00000 0.00146 0.00146 0.56271 D47 0.96468 0.00000 0.00000 0.00120 0.00120 0.96588 D48 2.98083 0.00000 0.00000 0.00122 0.00122 2.98205 D49 -1.19526 0.00000 0.00000 0.00117 0.00117 -1.19409 D50 -0.80562 0.00000 0.00000 0.00118 0.00118 -0.80445 D51 1.21052 0.00000 0.00000 0.00120 0.00120 1.21172 D52 -2.96556 0.00000 0.00000 0.00115 0.00115 -2.96442 D53 0.00065 0.00000 0.00000 -0.00098 -0.00098 -0.00033 D54 1.77256 0.00000 0.00000 -0.00076 -0.00076 1.77180 D55 -1.86215 0.00000 0.00000 -0.00062 -0.00062 -1.86277 D56 -1.77195 0.00000 0.00000 -0.00067 -0.00067 -1.77261 D57 -0.00004 0.00000 0.00000 -0.00045 -0.00045 -0.00049 D58 2.64844 0.00000 0.00000 -0.00031 -0.00031 2.64812 D59 1.86295 0.00000 0.00000 -0.00059 -0.00059 1.86235 D60 -2.64833 0.00000 0.00000 -0.00038 -0.00038 -2.64871 D61 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00009 D62 1.94913 0.00000 0.00000 0.00016 0.00016 1.94928 D63 -1.20262 0.00000 0.00000 0.00020 0.00020 -1.20242 D64 -2.68747 0.00000 0.00000 0.00024 0.00024 -2.68723 D65 0.44396 0.00000 0.00000 0.00028 0.00028 0.44425 D66 -0.00579 0.00000 0.00000 0.00021 0.00021 -0.00558 D67 3.12565 0.00000 0.00000 0.00025 0.00025 3.12590 D68 -1.94923 0.00000 0.00000 0.00015 0.00015 -1.94908 D69 1.20259 0.00000 0.00000 0.00015 0.00015 1.20274 D70 0.00554 0.00000 0.00000 0.00020 0.00020 0.00574 D71 -3.12582 0.00000 0.00000 0.00019 0.00019 -3.12563 D72 2.68747 0.00000 0.00000 0.00030 0.00030 2.68776 D73 -0.44390 0.00000 0.00000 0.00030 0.00030 -0.44360 D74 0.00137 0.00000 0.00000 -0.00192 -0.00192 -0.00055 D75 2.16274 0.00000 0.00000 -0.00207 -0.00207 2.16067 D76 -2.08949 0.00000 0.00000 -0.00214 -0.00214 -2.09162 D77 -2.15985 0.00000 0.00000 -0.00199 -0.00199 -2.16184 D78 0.00152 0.00000 0.00000 -0.00214 -0.00214 -0.00062 D79 2.03248 0.00000 0.00000 -0.00221 -0.00221 2.03027 D80 2.09246 0.00000 0.00000 -0.00203 -0.00203 2.09043 D81 -2.02936 0.00000 0.00000 -0.00217 -0.00217 -2.03153 D82 0.00160 0.00000 0.00000 -0.00224 -0.00224 -0.00064 D83 0.00926 0.00000 0.00000 -0.00008 -0.00008 0.00918 D84 -3.12430 0.00000 0.00000 -0.00011 -0.00011 -3.12441 D85 -0.00917 0.00000 0.00000 -0.00007 -0.00007 -0.00923 D86 3.12433 0.00000 0.00000 -0.00006 -0.00006 3.12427 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003864 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-4.266582D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920569 0.679523 1.429302 2 6 0 -1.342059 1.344419 0.279984 3 6 0 -1.320098 -1.369910 0.257227 4 6 0 -0.909218 -0.717637 1.417580 5 1 0 -0.457408 1.232140 2.260866 6 1 0 -0.436960 -1.276517 2.239790 7 6 0 0.290489 0.715269 -0.990796 8 1 0 -0.105939 1.363589 -1.776306 9 6 0 0.301679 -0.693105 -1.002887 10 1 0 -0.084867 -1.334134 -1.799219 11 1 0 -1.157496 -2.454763 0.148268 12 1 0 -1.197077 2.433437 0.189287 13 6 0 -2.393443 -0.775698 -0.589189 14 1 0 -2.303848 -1.149283 -1.643819 15 1 0 -3.379616 -1.154820 -0.199525 16 6 0 -2.405494 0.747173 -0.576748 17 1 0 -2.321309 1.139318 -1.625074 18 1 0 -3.397747 1.104213 -0.181703 19 6 0 1.447732 1.152729 -0.161787 20 6 0 1.465901 -1.126333 -0.181471 21 8 0 2.127695 0.014344 0.314576 22 8 0 1.910454 2.233609 0.165894 23 8 0 1.945925 -2.205199 0.127421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393080 0.000000 3 C 2.394485 2.714513 0.000000 4 C 1.397256 2.394484 1.393090 0.000000 5 H 1.100637 2.172351 3.395506 2.171841 0.000000 6 H 2.171833 3.395489 2.172374 1.100637 2.508828 7 C 2.706440 2.162389 2.915395 3.048408 3.376361 8 H 3.377498 2.399310 3.616830 3.895853 4.054574 9 C 3.048531 2.915328 2.162432 2.706572 3.864565 10 H 3.895711 3.616388 2.399177 3.377487 4.817555 11 H 3.394249 3.805942 1.102369 2.165733 4.306558 12 H 2.165712 1.102364 3.805942 3.394236 2.506325 13 C 2.891597 2.521064 1.490497 2.496682 3.987789 14 H 3.834327 3.293115 2.151841 3.391677 4.932249 15 H 3.473443 3.260026 2.120496 2.984799 4.504487 16 C 2.496761 1.490499 2.521039 2.891687 3.475958 17 H 3.391562 2.151800 3.292675 3.834061 4.310832 18 H 2.985315 2.120544 3.260456 3.474137 3.824670 19 C 2.892117 2.831049 3.768310 3.398218 3.083037 20 C 3.398668 3.768579 2.830825 2.892262 3.902117 21 O 3.313155 3.716112 3.715740 3.312892 3.457431 22 O 3.467863 3.373798 4.840471 4.269323 3.316416 23 O 4.270047 4.840857 3.373642 3.468312 4.705623 6 7 8 9 10 6 H 0.000000 7 C 3.864334 0.000000 8 H 4.817547 1.092932 0.000000 9 C 3.376523 1.408470 2.234798 0.000000 10 H 4.054736 2.234836 2.697902 1.092923 0.000000 11 H 2.506372 3.666501 4.403359 2.560818 2.489789 12 H 4.306518 2.560771 2.489722 3.666444 4.402926 13 C 3.475884 3.096411 3.349399 2.727940 2.665624 14 H 4.310902 3.260917 3.341090 2.721703 2.232083 15 H 3.824173 4.194403 4.421039 3.796117 3.666953 16 C 3.987898 2.727779 2.665870 3.095930 3.348370 17 H 4.931957 2.720958 2.231823 3.259595 3.339156 18 H 4.505304 3.795918 3.666884 4.194097 4.420076 19 C 3.901393 1.489241 2.250562 2.329804 3.348810 20 C 3.083170 2.329828 3.348714 1.489235 2.250593 21 O 3.456910 2.360216 3.343856 2.360196 3.343943 22 O 4.704506 2.503513 2.931709 3.538341 4.535611 23 O 3.317030 3.538363 4.535479 2.503511 2.931691 11 12 13 14 15 11 H 0.000000 12 H 4.888532 0.000000 13 C 2.211486 3.512245 0.000000 14 H 2.495992 4.173859 1.122425 0.000000 15 H 2.597812 4.217848 1.126103 1.800914 0.000000 16 C 3.512198 2.211463 1.522969 2.178421 2.169974 17 H 4.173322 2.496106 2.178427 2.288745 2.900909 18 H 4.218283 2.597579 2.169962 2.900456 2.259177 19 C 4.460644 2.959473 4.319274 4.644355 5.350654 20 C 2.958997 4.461039 3.896629 4.043512 4.845634 21 O 4.112983 4.113614 4.677783 4.982762 5.653470 22 O 5.602987 3.114037 5.305621 5.699067 6.292839 23 O 3.113508 5.603502 4.624621 4.723645 5.437975 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126101 1.800908 0.000000 19 C 3.896668 4.043149 4.845763 0.000000 20 C 4.319024 4.643287 5.350739 2.279219 0.000000 21 O 4.677745 4.982112 5.653726 1.408968 1.408964 22 O 4.624761 4.723648 5.438139 1.220569 3.406978 23 O 5.305394 5.697922 6.293059 3.406981 1.220570 21 22 23 21 O 0.000000 22 O 2.234824 0.000000 23 O 2.234825 4.439117 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 -0.846196 0.699019 1.435901 2 6 0 -1.303615 1.357303 0.296559 3 6 0 -1.303256 -1.357209 0.297227 4 6 0 -0.845964 -0.698237 1.436235 5 1 0 -0.349236 1.255087 2.245358 6 1 0 -0.348754 -1.253741 2.245927 7 6 0 0.277350 0.704219 -1.026300 8 1 0 -0.142077 1.348870 -1.802834 9 6 0 0.277322 -0.704251 -1.026228 10 1 0 -0.142485 -1.349032 -1.802438 11 1 0 -1.152980 -2.444224 0.192181 12 1 0 -1.153657 2.444308 0.191015 13 6 0 -2.401747 -0.761795 -0.515410 14 1 0 -2.352969 -1.145174 -1.569203 15 1 0 -3.376151 -1.129671 -0.087262 16 6 0 -2.401690 0.761174 -0.516121 17 1 0 -2.352233 1.143570 -1.570246 18 1 0 -3.376344 1.129506 -0.088939 19 6 0 1.466950 1.139587 -0.243264 20 6 0 1.466960 -1.139632 -0.243269 21 8 0 2.154862 -0.000023 0.218533 22 8 0 1.949405 2.219535 0.057962 23 8 0 1.949505 -2.219582 0.057813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577937 0.8581095 0.6509653 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 468.6228973390 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_endo_am1_opt+freq_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000006 0.000009 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) = -0.515047861652E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000006608 -0.000000535 -0.000025491 2 6 0.000025337 -0.000009251 0.000040201 3 6 0.000019057 0.000007422 0.000058641 4 6 -0.000003132 -0.000004466 -0.000031876 5 1 -0.000001976 -0.000004084 -0.000004571 6 1 -0.000002630 0.000003124 -0.000005782 7 6 0.000011435 0.000004423 0.000000715 8 1 -0.000000465 0.000002223 0.000004072 9 6 -0.000003315 -0.000014390 0.000019810 10 1 0.000010219 0.000001522 -0.000007606 11 1 0.000001547 0.000003286 0.000002782 12 1 -0.000000153 0.000001706 0.000003787 13 6 -0.000003903 0.000010366 -0.000018062 14 1 0.000002103 0.000001675 -0.000004127 15 1 -0.000012369 0.000000691 0.000002059 16 6 -0.000010764 -0.000006713 -0.000016084 17 1 -0.000001704 -0.000002303 -0.000003944 18 1 -0.000010412 -0.000000571 0.000004454 19 6 0.000005429 0.000004466 0.000001931 20 6 0.000004272 -0.000001361 -0.000008242 21 8 -0.000013946 0.000003189 -0.000008888 22 8 -0.000002192 -0.000000378 -0.000003841 23 8 -0.000005831 -0.000000040 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058641 RMS 0.000012452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039391 RMS 0.000005927 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 4 5 6 8 10 11 13 14 20 21 22 25 27 28 30 31 32 33 35 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 --- -0.08916 0.00127 0.00441 0.00752 0.00885 Eigenvalues --- 0.01008 0.01483 0.01824 0.02020 0.02282 Eigenvalues --- 0.02606 0.02690 0.03197 0.03560 0.03712 Eigenvalues --- 0.04019 0.04356 0.04992 0.05069 0.05337 Eigenvalues --- 0.06833 0.07142 0.07296 0.07610 0.08074 Eigenvalues --- 0.08255 0.08661 0.09299 0.09660 0.10823 Eigenvalues --- 0.11433 0.12838 0.13029 0.15046 0.15257 Eigenvalues --- 0.15771 0.20400 0.23302 0.24946 0.25574 Eigenvalues --- 0.29660 0.30375 0.31210 0.31334 0.31388 Eigenvalues --- 0.31534 0.32582 0.33183 0.33407 0.33523 Eigenvalues --- 0.33577 0.33849 0.33899 0.34015 0.38054 Eigenvalues --- 0.39031 0.43564 0.48215 0.51881 0.57343 Eigenvalues --- 0.60504 0.95334 1.04102 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D58 1 0.56873 0.52504 -0.14286 -0.14247 0.13755 D3 R1 R7 D6 D46 1 -0.13432 -0.13398 -0.12941 -0.12445 -0.12373 RFO step: Lambda0=8.280592878D-10 Lambda=-3.53651262D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025684 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00003 0.00000 -0.00006 -0.00006 2.63248 R2 2.64043 -0.00001 0.00000 -0.00005 -0.00005 2.64038 R3 2.07990 -0.00001 0.00000 -0.00002 -0.00002 2.07988 R4 4.08632 0.00000 0.00000 -0.00002 -0.00002 4.08630 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81664 0.00002 0.00000 0.00009 0.00009 2.81673 R7 2.63256 -0.00004 0.00000 -0.00009 -0.00009 2.63247 R8 4.08640 0.00000 0.00000 -0.00007 -0.00007 4.08634 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81663 0.00003 0.00000 0.00010 0.00010 2.81673 R11 2.07990 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R12 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R13 2.66162 0.00001 0.00000 0.00004 0.00004 2.66166 R14 2.81426 -0.00001 0.00000 -0.00003 -0.00003 2.81423 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R16 2.81425 -0.00001 0.00000 -0.00003 -0.00003 2.81421 R17 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 R18 2.12803 0.00001 0.00000 0.00004 0.00004 2.12806 R19 2.87799 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R21 2.12802 0.00001 0.00000 0.00004 0.00004 2.12807 R22 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A2 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A3 2.10015 0.00000 0.00000 -0.00001 -0.00001 2.10014 A4 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A5 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A6 2.09305 0.00000 0.00000 -0.00004 -0.00004 2.09302 A7 1.71104 0.00000 0.00000 0.00001 0.00001 1.71105 A8 1.65518 0.00001 0.00000 0.00007 0.00007 1.65524 A9 2.02906 0.00000 0.00000 0.00002 0.00002 2.02908 A10 1.68870 0.00000 0.00000 -0.00005 -0.00005 1.68865 A11 2.09394 0.00000 0.00000 -0.00004 -0.00004 2.09390 A12 2.09293 0.00000 0.00000 0.00008 0.00008 2.09302 A13 1.71104 0.00000 0.00000 0.00003 0.00003 1.71108 A14 1.65528 0.00000 0.00000 -0.00008 -0.00008 1.65520 A15 2.02910 0.00000 0.00000 0.00000 0.00000 2.02909 A16 2.06324 0.00001 0.00000 0.00003 0.00003 2.06327 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10718 0.00000 0.00000 -0.00003 -0.00003 2.10715 A19 1.54673 0.00000 0.00000 -0.00001 -0.00001 1.54672 A20 1.87756 0.00000 0.00000 0.00002 0.00002 1.87758 A21 1.74575 0.00000 0.00000 -0.00005 -0.00005 1.74570 A22 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A23 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A24 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A25 1.87759 0.00000 0.00000 -0.00003 -0.00003 1.87756 A26 1.54656 0.00000 0.00000 0.00013 0.00013 1.54669 A27 1.74552 0.00000 0.00000 0.00012 0.00012 1.74564 A28 2.20177 0.00000 0.00000 -0.00004 -0.00004 2.20173 A29 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A30 2.10337 0.00000 0.00000 -0.00006 -0.00006 2.10331 A31 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A32 1.87541 0.00000 0.00000 0.00007 0.00007 1.87548 A33 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A34 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A35 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A36 1.90381 0.00000 0.00000 -0.00005 -0.00005 1.90376 A37 1.98201 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A38 1.92127 0.00000 0.00000 0.00006 0.00006 1.92132 A39 1.87547 0.00001 0.00000 0.00000 0.00000 1.87547 A40 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A41 1.90379 0.00000 0.00000 -0.00004 -0.00004 1.90376 A42 1.85768 0.00000 0.00000 0.00003 0.00003 1.85770 A43 1.90274 -0.00001 0.00000 -0.00003 -0.00003 1.90271 A44 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A45 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A46 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A47 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A48 2.02837 0.00001 0.00000 0.00002 0.00002 2.02840 A49 1.88431 0.00001 0.00000 0.00003 0.00003 1.88434 D1 -1.14985 0.00000 0.00000 -0.00004 -0.00004 -1.14989 D2 -2.95351 0.00000 0.00000 -0.00004 -0.00004 -2.95355 D3 0.58777 0.00000 0.00000 0.00003 0.00003 0.58780 D4 1.82216 0.00000 0.00000 -0.00004 -0.00004 1.82212 D5 0.01851 0.00000 0.00000 -0.00005 -0.00005 0.01846 D6 -2.72340 0.00000 0.00000 0.00003 0.00003 -2.72338 D7 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D8 2.97264 0.00000 0.00000 0.00011 0.00011 2.97275 D9 -2.97279 0.00000 0.00000 0.00011 0.00011 -2.97268 D10 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D11 -3.05037 0.00000 0.00000 -0.00021 -0.00021 -3.05059 D12 1.00431 0.00000 0.00000 -0.00023 -0.00023 1.00408 D13 -0.94269 0.00000 0.00000 -0.00023 -0.00023 -0.94292 D14 -0.92712 0.00000 0.00000 -0.00022 -0.00022 -0.92734 D15 3.12756 0.00000 0.00000 -0.00024 -0.00024 3.12732 D16 1.18056 0.00000 0.00000 -0.00024 -0.00024 1.18032 D17 1.12203 0.00000 0.00000 -0.00019 -0.00019 1.12184 D18 -1.10648 0.00000 0.00000 -0.00020 -0.00020 -1.10668 D19 -3.05348 0.00000 0.00000 -0.00021 -0.00021 -3.05368 D20 -0.56187 0.00000 0.00000 -0.00039 -0.00039 -0.56226 D21 -2.72181 0.00000 0.00000 -0.00039 -0.00039 -2.72220 D22 1.54522 0.00000 0.00000 -0.00045 -0.00045 1.54477 D23 1.19479 0.00000 0.00000 -0.00037 -0.00037 1.19443 D24 -0.96515 0.00000 0.00000 -0.00036 -0.00036 -0.96551 D25 -2.98130 0.00000 0.00000 -0.00043 -0.00043 -2.98173 D26 2.96506 0.00000 0.00000 -0.00031 -0.00031 2.96475 D27 0.80511 0.00000 0.00000 -0.00031 -0.00031 0.80480 D28 -1.21104 0.00000 0.00000 -0.00037 -0.00037 -1.21141 D29 1.14982 0.00000 0.00000 0.00000 0.00000 1.14982 D30 -1.82219 0.00000 0.00000 0.00000 0.00000 -1.82219 D31 2.95354 0.00000 0.00000 0.00000 0.00000 2.95353 D32 -0.01847 0.00000 0.00000 0.00000 0.00000 -0.01847 D33 -0.58794 0.00000 0.00000 0.00011 0.00011 -0.58784 D34 2.72323 0.00000 0.00000 0.00011 0.00011 2.72334 D35 -1.00374 0.00000 0.00000 -0.00022 -0.00022 -1.00395 D36 3.05092 0.00000 0.00000 -0.00022 -0.00022 3.05070 D37 0.94321 0.00000 0.00000 -0.00019 -0.00019 0.94303 D38 -3.12702 0.00000 0.00000 -0.00017 -0.00017 -3.12719 D39 0.92763 0.00000 0.00000 -0.00017 -0.00017 0.92746 D40 -1.18007 0.00000 0.00000 -0.00014 -0.00014 -1.18021 D41 1.10696 0.00000 0.00000 -0.00016 -0.00016 1.10680 D42 -1.12157 0.00000 0.00000 -0.00016 -0.00016 -1.12173 D43 3.05391 0.00000 0.00000 -0.00013 -0.00013 3.05378 D44 2.72268 0.00000 0.00000 -0.00052 -0.00052 2.72216 D45 -1.54434 0.00000 0.00000 -0.00047 -0.00047 -1.54481 D46 0.56271 0.00000 0.00000 -0.00049 -0.00049 0.56222 D47 0.96588 0.00000 0.00000 -0.00043 -0.00043 0.96545 D48 2.98205 0.00000 0.00000 -0.00038 -0.00038 2.98167 D49 -1.19409 0.00000 0.00000 -0.00039 -0.00039 -1.19448 D50 -0.80445 0.00000 0.00000 -0.00042 -0.00042 -0.80487 D51 1.21172 0.00000 0.00000 -0.00038 -0.00038 1.21135 D52 -2.96442 0.00000 0.00000 -0.00039 -0.00039 -2.96480 D53 -0.00033 0.00000 0.00000 0.00026 0.00026 -0.00007 D54 1.77180 0.00000 0.00000 0.00039 0.00039 1.77218 D55 -1.86277 0.00000 0.00000 0.00014 0.00014 -1.86263 D56 -1.77261 0.00000 0.00000 0.00026 0.00026 -1.77236 D57 -0.00049 0.00000 0.00000 0.00038 0.00038 -0.00011 D58 2.64812 0.00000 0.00000 0.00014 0.00014 2.64826 D59 1.86235 0.00000 0.00000 0.00021 0.00021 1.86257 D60 -2.64871 0.00000 0.00000 0.00034 0.00034 -2.64837 D61 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00000 D62 1.94928 0.00000 0.00000 -0.00004 -0.00004 1.94925 D63 -1.20242 0.00000 0.00000 -0.00009 -0.00009 -1.20251 D64 -2.68723 0.00000 0.00000 -0.00009 -0.00009 -2.68732 D65 0.44425 0.00000 0.00000 -0.00013 -0.00013 0.44411 D66 -0.00558 0.00000 0.00000 -0.00004 -0.00004 -0.00562 D67 3.12590 0.00000 0.00000 -0.00009 -0.00009 3.12581 D68 -1.94908 0.00000 0.00000 -0.00014 -0.00014 -1.94921 D69 1.20274 0.00000 0.00000 -0.00023 -0.00023 1.20251 D70 0.00574 0.00000 0.00000 -0.00012 -0.00012 0.00561 D71 -3.12563 0.00000 0.00000 -0.00022 -0.00022 -3.12584 D72 2.68776 0.00000 0.00000 -0.00034 -0.00034 2.68742 D73 -0.44360 0.00000 0.00000 -0.00044 -0.00044 -0.44404 D74 -0.00055 0.00000 0.00000 0.00058 0.00058 0.00003 D75 2.16067 0.00000 0.00000 0.00062 0.00062 2.16130 D76 -2.09162 0.00000 0.00000 0.00062 0.00062 -2.09100 D77 -2.16184 0.00000 0.00000 0.00061 0.00061 -2.16123 D78 -0.00062 0.00000 0.00000 0.00065 0.00065 0.00003 D79 2.03027 0.00000 0.00000 0.00065 0.00065 2.03092 D80 2.09043 0.00000 0.00000 0.00064 0.00064 2.09107 D81 -2.03153 0.00000 0.00000 0.00068 0.00068 -2.03085 D82 -0.00064 0.00000 0.00000 0.00068 0.00068 0.00004 D83 0.00918 0.00000 0.00000 -0.00004 -0.00004 0.00914 D84 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D85 -0.00923 0.00000 0.00000 0.00010 0.00010 -0.00914 D86 3.12427 0.00000 0.00000 0.00017 0.00017 3.12444 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.726801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.409 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2155 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.731 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3296 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7508 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9731 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9231 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0354 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8346 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2568 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7554 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9738 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9163 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0356 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8406 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2586 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2149 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3288 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7323 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6212 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5762 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0241 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1474 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5104 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9976 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5778 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6114 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.011 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1521 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9995 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5145 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0842 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.453 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5595 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4379 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9453 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5611 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0805 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4566 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9455 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0793 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4371 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.019 -DE/DX = 0.0 ! ! A44 A(7,19,22) 134.762 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.2168 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0182 -DE/DX = 0.0 ! ! A47 A(9,20,23) 134.7624 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2171 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.963 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8816 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2234 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6767 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4021 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0603 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0396 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0043 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3199 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3285 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0043 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7734 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5426 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0123 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.12 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.196 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6412 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2876 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.3964 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9513 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.1927 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9482 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5347 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4566 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.2989 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.816 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8852 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1296 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.3874 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.88 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4036 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2252 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0584 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6867 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0297 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5098 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.8046 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0422 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1651 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1493 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6131 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4242 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2614 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9762 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.998 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.4841 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2409 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.341 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8589 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4161 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.0914 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4266 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8485 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0187 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5165 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.729 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5633 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0282 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7264 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.705 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7599 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0053 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 111.6857 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -68.8938 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -153.967 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 25.4535 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -0.3198 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 179.1007 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -111.6739 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 68.9121 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 0.3288 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -179.0853 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 153.9975 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -25.4165 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0317 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.7973 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8412 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8644 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0354 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3261 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.7728 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3982 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0367 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 0.5257 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -179.0156 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -0.529 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 179.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920569 0.679523 1.429302 2 6 0 -1.342059 1.344419 0.279984 3 6 0 -1.320098 -1.369910 0.257227 4 6 0 -0.909218 -0.717637 1.417580 5 1 0 -0.457408 1.232140 2.260866 6 1 0 -0.436960 -1.276517 2.239790 7 6 0 0.290489 0.715269 -0.990796 8 1 0 -0.105939 1.363589 -1.776306 9 6 0 0.301679 -0.693105 -1.002887 10 1 0 -0.084867 -1.334134 -1.799219 11 1 0 -1.157496 -2.454763 0.148268 12 1 0 -1.197077 2.433437 0.189287 13 6 0 -2.393443 -0.775698 -0.589189 14 1 0 -2.303848 -1.149283 -1.643819 15 1 0 -3.379616 -1.154820 -0.199525 16 6 0 -2.405494 0.747173 -0.576748 17 1 0 -2.321309 1.139318 -1.625074 18 1 0 -3.397747 1.104213 -0.181703 19 6 0 1.447732 1.152729 -0.161787 20 6 0 1.465901 -1.126333 -0.181471 21 8 0 2.127695 0.014344 0.314576 22 8 0 1.910454 2.233609 0.165894 23 8 0 1.945925 -2.205199 0.127421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393080 0.000000 3 C 2.394485 2.714513 0.000000 4 C 1.397256 2.394484 1.393090 0.000000 5 H 1.100637 2.172351 3.395506 2.171841 0.000000 6 H 2.171833 3.395489 2.172374 1.100637 2.508828 7 C 2.706440 2.162389 2.915395 3.048408 3.376361 8 H 3.377498 2.399310 3.616830 3.895853 4.054574 9 C 3.048531 2.915328 2.162432 2.706572 3.864565 10 H 3.895711 3.616388 2.399177 3.377487 4.817555 11 H 3.394249 3.805942 1.102369 2.165733 4.306558 12 H 2.165712 1.102364 3.805942 3.394236 2.506325 13 C 2.891597 2.521064 1.490497 2.496682 3.987789 14 H 3.834327 3.293115 2.151841 3.391677 4.932249 15 H 3.473443 3.260026 2.120496 2.984799 4.504487 16 C 2.496761 1.490499 2.521039 2.891687 3.475958 17 H 3.391562 2.151800 3.292675 3.834061 4.310832 18 H 2.985315 2.120544 3.260456 3.474137 3.824670 19 C 2.892117 2.831049 3.768310 3.398218 3.083037 20 C 3.398668 3.768579 2.830825 2.892262 3.902117 21 O 3.313155 3.716112 3.715740 3.312892 3.457431 22 O 3.467863 3.373798 4.840471 4.269323 3.316416 23 O 4.270047 4.840857 3.373642 3.468312 4.705623 6 7 8 9 10 6 H 0.000000 7 C 3.864334 0.000000 8 H 4.817547 1.092932 0.000000 9 C 3.376523 1.408470 2.234798 0.000000 10 H 4.054736 2.234836 2.697902 1.092923 0.000000 11 H 2.506372 3.666501 4.403359 2.560818 2.489789 12 H 4.306518 2.560771 2.489722 3.666444 4.402926 13 C 3.475884 3.096411 3.349399 2.727940 2.665624 14 H 4.310902 3.260917 3.341090 2.721703 2.232083 15 H 3.824173 4.194403 4.421039 3.796117 3.666953 16 C 3.987898 2.727779 2.665870 3.095930 3.348370 17 H 4.931957 2.720958 2.231823 3.259595 3.339156 18 H 4.505304 3.795918 3.666884 4.194097 4.420076 19 C 3.901393 1.489241 2.250562 2.329804 3.348810 20 C 3.083170 2.329828 3.348714 1.489235 2.250593 21 O 3.456910 2.360216 3.343856 2.360196 3.343943 22 O 4.704506 2.503513 2.931709 3.538341 4.535611 23 O 3.317030 3.538363 4.535479 2.503511 2.931691 11 12 13 14 15 11 H 0.000000 12 H 4.888532 0.000000 13 C 2.211486 3.512245 0.000000 14 H 2.495992 4.173859 1.122425 0.000000 15 H 2.597812 4.217848 1.126103 1.800914 0.000000 16 C 3.512198 2.211463 1.522969 2.178421 2.169974 17 H 4.173322 2.496106 2.178427 2.288745 2.900909 18 H 4.218283 2.597579 2.169962 2.900456 2.259177 19 C 4.460644 2.959473 4.319274 4.644355 5.350654 20 C 2.958997 4.461039 3.896629 4.043512 4.845634 21 O 4.112983 4.113614 4.677783 4.982762 5.653470 22 O 5.602987 3.114037 5.305621 5.699067 6.292839 23 O 3.113508 5.603502 4.624621 4.723645 5.437975 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126101 1.800908 0.000000 19 C 3.896668 4.043149 4.845763 0.000000 20 C 4.319024 4.643287 5.350739 2.279219 0.000000 21 O 4.677745 4.982112 5.653726 1.408968 1.408964 22 O 4.624761 4.723648 5.438139 1.220569 3.406978 23 O 5.305394 5.697922 6.293059 3.406981 1.220570 21 22 23 21 O 0.000000 22 O 2.234824 0.000000 23 O 2.234825 4.439117 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 -0.846196 0.699019 1.435901 2 6 0 -1.303615 1.357303 0.296559 3 6 0 -1.303256 -1.357209 0.297227 4 6 0 -0.845964 -0.698237 1.436235 5 1 0 -0.349236 1.255087 2.245358 6 1 0 -0.348754 -1.253741 2.245927 7 6 0 0.277350 0.704219 -1.026300 8 1 0 -0.142077 1.348870 -1.802834 9 6 0 0.277322 -0.704251 -1.026228 10 1 0 -0.142485 -1.349032 -1.802438 11 1 0 -1.152980 -2.444224 0.192181 12 1 0 -1.153657 2.444308 0.191015 13 6 0 -2.401747 -0.761795 -0.515410 14 1 0 -2.352969 -1.145174 -1.569203 15 1 0 -3.376151 -1.129671 -0.087262 16 6 0 -2.401690 0.761174 -0.516121 17 1 0 -2.352233 1.143570 -1.570246 18 1 0 -3.376344 1.129506 -0.088939 19 6 0 1.466950 1.139587 -0.243264 20 6 0 1.466960 -1.139632 -0.243269 21 8 0 2.154862 -0.000023 0.218533 22 8 0 1.949405 2.219535 0.057962 23 8 0 1.949505 -2.219582 0.057813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577937 0.8581095 0.6509653 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 4.206871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206891 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826724 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140036 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140035 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900620 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678892 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258658 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265270 Mulliken charges: 1 1 C -0.150349 2 C -0.083426 3 C -0.083463 4 C -0.150357 5 H 0.152719 6 H 0.152719 7 C -0.206871 8 H 0.173271 9 C -0.206891 10 H 0.173276 11 H 0.138730 12 H 0.138722 13 C -0.140036 14 H 0.090104 15 H 0.099379 16 C -0.140035 17 H 0.090096 18 H 0.099380 19 C 0.321108 20 C 0.321114 21 O -0.258658 22 O -0.265263 23 O -0.265270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002370 2 C 0.055296 3 C 0.055267 4 C 0.002362 7 C -0.033600 9 C -0.033614 13 C 0.049447 16 C 0.049442 19 C 0.321108 20 C 0.321114 21 O -0.258658 22 O -0.265263 23 O -0.265270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0002 Z= -1.9279 Tot= 6.1662 N-N= 4.686228973390D+02 E-N=-8.394492385978D+02 KE=-4.711705255016D+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,-0.9205693822,0.67952288 67,1.429302101|C,-1.3420585987,1.344418888,0.2799840729|C,-1.320097599 6,-1.3699099865,0.2572274675|C,-0.9092175202,-0.7176374426,1.417579920 5|H,-0.4574075722,1.2321396174,2.2608660247|H,-0.4369595551,-1.2765168 013,2.239789804|C,0.2904890445,0.7152691563,-0.9907964696|H,-0.1059387 521,1.3635889444,-1.7763064623|C,0.3016793368,-0.6931048153,-1.0028866 306|H,-0.0848667648,-1.3341335106,-1.7992193656|H,-1.1574959207,-2.454 7626788,0.1482678022|H,-1.1970769695,2.4334369214,0.1892867498|C,-2.39 34434496,-0.7756975446,-0.5891891485|H,-2.3038478694,-1.1492831,-1.643 8191234|H,-3.3796161129,-1.1548204205,-0.1995252237|C,-2.4054941673,0. 7471727698,-0.5767478731|H,-2.3213086395,1.139318381,-1.6250735281|H,- 3.3977470001,1.104213278,-0.1817029022|C,1.4477323383,1.1527287718,-0. 1617874871|C,1.4659006778,-1.1263326515,-0.18147105|O,2.1276952585,0.0 143443919,0.3145756564|O,1.9104536419,2.2336093861,0.1658942923|O,1.94 59245757,-2.2051994413,0.1274213729||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0515048|RMSD=4.227e-009|RMSF=1.245e-005|Dipole=-2.2756033,-0.0 107997,-0.8407858|PG=C01 [X(C10H10O3)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:55:52 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_endo_am1_opt+freq_ts_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9205693822,0.6795228867,1.429302101 C,0,-1.3420585987,1.344418888,0.2799840729 C,0,-1.3200975996,-1.3699099865,0.2572274675 C,0,-0.9092175202,-0.7176374426,1.4175799205 H,0,-0.4574075722,1.2321396174,2.2608660247 H,0,-0.4369595551,-1.2765168013,2.239789804 C,0,0.2904890445,0.7152691563,-0.9907964696 H,0,-0.1059387521,1.3635889444,-1.7763064623 C,0,0.3016793368,-0.6931048153,-1.0028866306 H,0,-0.0848667648,-1.3341335106,-1.7992193656 H,0,-1.1574959207,-2.4547626788,0.1482678022 H,0,-1.1970769695,2.4334369214,0.1892867498 C,0,-2.3934434496,-0.7756975446,-0.5891891485 H,0,-2.3038478694,-1.1492831,-1.6438191234 H,0,-3.3796161129,-1.1548204205,-0.1995252237 C,0,-2.4054941673,0.7471727698,-0.5767478731 H,0,-2.3213086395,1.139318381,-1.6250735281 H,0,-3.3977470001,1.104213278,-0.1817029022 C,0,1.4477323383,1.1527287718,-0.1617874871 C,0,1.4659006778,-1.1263326515,-0.18147105 O,0,2.1276952585,0.0143443919,0.3145756564 O,0,1.9104536419,2.2336093861,0.1658942923 O,0,1.9459245757,-2.2051994413,0.1274213729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2155 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.731 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3296 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7508 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9731 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9231 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0354 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8346 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2568 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.7554 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9738 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9163 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0356 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8406 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2586 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2149 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3288 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7323 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6212 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5762 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.0241 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.1474 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5104 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9976 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5778 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6114 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 100.011 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1521 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9995 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.5145 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0842 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.453 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5595 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4379 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.9453 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0801 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5611 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0805 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4566 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9455 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0793 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4371 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.019 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 134.762 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.2168 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 109.0182 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 134.7624 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.2171 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.963 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8816 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2234 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6767 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.4021 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0603 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.0396 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0043 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3199 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3285 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0043 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7734 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5426 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.0123 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.12 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.196 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 67.6412 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2876 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.3964 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -174.9513 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.1927 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9482 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5347 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4566 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.2989 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.816 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8852 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1296 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.3874 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.88 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.4036 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2252 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0584 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.6867 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0297 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5098 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.8046 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.0422 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1651 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1493 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -67.6131 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4242 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2614 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 174.9762 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.998 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.4841 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2409 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.341 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8589 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.4161 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.0914 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.4266 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8485 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0187 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5165 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -106.729 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5633 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0282 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 151.7264 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 106.705 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -151.7599 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0053 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 111.6857 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) -68.8938 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -153.967 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) 25.4535 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -0.3198 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) 179.1007 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -111.6739 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 68.9121 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 0.3288 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -179.0853 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 153.9975 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -25.4165 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.0317 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 123.7973 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.8412 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -123.8644 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0354 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.3261 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.7728 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.3982 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0367 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) 0.5257 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -179.0156 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) -0.529 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 179.0072 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 -0.920569 0.679523 1.429302 2 6 0 -1.342059 1.344419 0.279984 3 6 0 -1.320098 -1.369910 0.257227 4 6 0 -0.909218 -0.717637 1.417580 5 1 0 -0.457408 1.232140 2.260866 6 1 0 -0.436960 -1.276517 2.239790 7 6 0 0.290489 0.715269 -0.990796 8 1 0 -0.105939 1.363589 -1.776306 9 6 0 0.301679 -0.693105 -1.002887 10 1 0 -0.084867 -1.334134 -1.799219 11 1 0 -1.157496 -2.454763 0.148268 12 1 0 -1.197077 2.433437 0.189287 13 6 0 -2.393443 -0.775698 -0.589189 14 1 0 -2.303848 -1.149283 -1.643819 15 1 0 -3.379616 -1.154820 -0.199525 16 6 0 -2.405494 0.747173 -0.576748 17 1 0 -2.321309 1.139318 -1.625074 18 1 0 -3.397747 1.104213 -0.181703 19 6 0 1.447732 1.152729 -0.161787 20 6 0 1.465901 -1.126333 -0.181471 21 8 0 2.127695 0.014344 0.314576 22 8 0 1.910454 2.233609 0.165894 23 8 0 1.945925 -2.205199 0.127421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393080 0.000000 3 C 2.394485 2.714513 0.000000 4 C 1.397256 2.394484 1.393090 0.000000 5 H 1.100637 2.172351 3.395506 2.171841 0.000000 6 H 2.171833 3.395489 2.172374 1.100637 2.508828 7 C 2.706440 2.162389 2.915395 3.048408 3.376361 8 H 3.377498 2.399310 3.616830 3.895853 4.054574 9 C 3.048531 2.915328 2.162432 2.706572 3.864565 10 H 3.895711 3.616388 2.399177 3.377487 4.817555 11 H 3.394249 3.805942 1.102369 2.165733 4.306558 12 H 2.165712 1.102364 3.805942 3.394236 2.506325 13 C 2.891597 2.521064 1.490497 2.496682 3.987789 14 H 3.834327 3.293115 2.151841 3.391677 4.932249 15 H 3.473443 3.260026 2.120496 2.984799 4.504487 16 C 2.496761 1.490499 2.521039 2.891687 3.475958 17 H 3.391562 2.151800 3.292675 3.834061 4.310832 18 H 2.985315 2.120544 3.260456 3.474137 3.824670 19 C 2.892117 2.831049 3.768310 3.398218 3.083037 20 C 3.398668 3.768579 2.830825 2.892262 3.902117 21 O 3.313155 3.716112 3.715740 3.312892 3.457431 22 O 3.467863 3.373798 4.840471 4.269323 3.316416 23 O 4.270047 4.840857 3.373642 3.468312 4.705623 6 7 8 9 10 6 H 0.000000 7 C 3.864334 0.000000 8 H 4.817547 1.092932 0.000000 9 C 3.376523 1.408470 2.234798 0.000000 10 H 4.054736 2.234836 2.697902 1.092923 0.000000 11 H 2.506372 3.666501 4.403359 2.560818 2.489789 12 H 4.306518 2.560771 2.489722 3.666444 4.402926 13 C 3.475884 3.096411 3.349399 2.727940 2.665624 14 H 4.310902 3.260917 3.341090 2.721703 2.232083 15 H 3.824173 4.194403 4.421039 3.796117 3.666953 16 C 3.987898 2.727779 2.665870 3.095930 3.348370 17 H 4.931957 2.720958 2.231823 3.259595 3.339156 18 H 4.505304 3.795918 3.666884 4.194097 4.420076 19 C 3.901393 1.489241 2.250562 2.329804 3.348810 20 C 3.083170 2.329828 3.348714 1.489235 2.250593 21 O 3.456910 2.360216 3.343856 2.360196 3.343943 22 O 4.704506 2.503513 2.931709 3.538341 4.535611 23 O 3.317030 3.538363 4.535479 2.503511 2.931691 11 12 13 14 15 11 H 0.000000 12 H 4.888532 0.000000 13 C 2.211486 3.512245 0.000000 14 H 2.495992 4.173859 1.122425 0.000000 15 H 2.597812 4.217848 1.126103 1.800914 0.000000 16 C 3.512198 2.211463 1.522969 2.178421 2.169974 17 H 4.173322 2.496106 2.178427 2.288745 2.900909 18 H 4.218283 2.597579 2.169962 2.900456 2.259177 19 C 4.460644 2.959473 4.319274 4.644355 5.350654 20 C 2.958997 4.461039 3.896629 4.043512 4.845634 21 O 4.112983 4.113614 4.677783 4.982762 5.653470 22 O 5.602987 3.114037 5.305621 5.699067 6.292839 23 O 3.113508 5.603502 4.624621 4.723645 5.437975 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126101 1.800908 0.000000 19 C 3.896668 4.043149 4.845763 0.000000 20 C 4.319024 4.643287 5.350739 2.279219 0.000000 21 O 4.677745 4.982112 5.653726 1.408968 1.408964 22 O 4.624761 4.723648 5.438139 1.220569 3.406978 23 O 5.305394 5.697922 6.293059 3.406981 1.220570 21 22 23 21 O 0.000000 22 O 2.234824 0.000000 23 O 2.234825 4.439117 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 -0.846196 0.699019 1.435901 2 6 0 -1.303615 1.357303 0.296559 3 6 0 -1.303256 -1.357209 0.297227 4 6 0 -0.845964 -0.698237 1.436235 5 1 0 -0.349236 1.255087 2.245358 6 1 0 -0.348754 -1.253741 2.245927 7 6 0 0.277350 0.704219 -1.026300 8 1 0 -0.142077 1.348870 -1.802834 9 6 0 0.277322 -0.704251 -1.026228 10 1 0 -0.142485 -1.349032 -1.802438 11 1 0 -1.152980 -2.444224 0.192181 12 1 0 -1.153657 2.444308 0.191015 13 6 0 -2.401747 -0.761795 -0.515410 14 1 0 -2.352969 -1.145174 -1.569203 15 1 0 -3.376151 -1.129671 -0.087262 16 6 0 -2.401690 0.761174 -0.516121 17 1 0 -2.352233 1.143570 -1.570246 18 1 0 -3.376344 1.129506 -0.088939 19 6 0 1.466950 1.139587 -0.243264 20 6 0 1.466960 -1.139632 -0.243269 21 8 0 2.154862 -0.000023 0.218533 22 8 0 1.949405 2.219535 0.057962 23 8 0 1.949505 -2.219582 0.057813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577937 0.8581095 0.6509653 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 468.6228973390 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_endo_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) = -0.515047861697E-01 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 4.206871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206891 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826724 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140036 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140035 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900620 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678892 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258658 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265270 Mulliken charges: 1 1 C -0.150349 2 C -0.083426 3 C -0.083463 4 C -0.150357 5 H 0.152719 6 H 0.152719 7 C -0.206871 8 H 0.173271 9 C -0.206891 10 H 0.173276 11 H 0.138730 12 H 0.138722 13 C -0.140036 14 H 0.090104 15 H 0.099379 16 C -0.140035 17 H 0.090096 18 H 0.099380 19 C 0.321108 20 C 0.321114 21 O -0.258658 22 O -0.265263 23 O -0.265270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002370 2 C 0.055296 3 C 0.055267 4 C 0.002362 7 C -0.033600 9 C -0.033615 13 C 0.049447 16 C 0.049442 19 C 0.321108 20 C 0.321114 21 O -0.258658 22 O -0.265263 23 O -0.265270 APT charges: 1 1 C -0.188995 2 C -0.066572 3 C -0.066555 4 C -0.188969 5 H 0.147458 6 H 0.147456 7 C -0.150599 8 H 0.116791 9 C -0.150740 10 H 0.116812 11 H 0.098178 12 H 0.098180 13 C -0.041907 14 H 0.036094 15 H 0.050499 16 C -0.041913 17 H 0.036076 18 H 0.050508 19 C 1.114927 20 C 1.115029 21 O -0.809729 22 O -0.710990 23 O -0.711040 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041538 2 C 0.031608 3 C 0.031623 4 C -0.041513 7 C -0.033808 9 C -0.033928 13 C 0.044686 16 C 0.044671 19 C 1.114927 20 C 1.115029 21 O -0.809729 22 O -0.710990 23 O -0.711040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0002 Z= -1.9279 Tot= 6.1662 N-N= 4.686228973390D+02 E-N=-8.394492385956D+02 KE=-4.711705255002D+01 Exact polarizability: 98.587 -0.005 121.595 -0.848 0.000 82.630 Approx polarizability: 66.324 -0.006 116.030 -0.814 0.001 72.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3533 -1.3443 -1.2252 -0.0104 0.0415 0.6071 Low frequencies --- 2.2662 62.4388 111.7497 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5145648 23.5708296 8.9848181 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3533 62.4388 111.7497 Red. masses -- 6.7022 4.3315 6.8016 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.5944 1.5333 3.4387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 18 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6010 166.3892 188.0097 Red. masses -- 7.1846 15.5199 2.2237 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2321 0.9926 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.02 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 8 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 13 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 15 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 18 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7642 241.4339 340.3432 Red. masses -- 4.0730 3.2248 3.0426 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6917 0.6158 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 5 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 6 1 -0.24 0.00 0.26 -0.23 0.00 0.17 0.31 0.00 -0.14 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 8 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 13 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 16 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 18 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 21 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.2960 447.5356 492.4196 Red. masses -- 10.8481 7.7068 2.1132 Frc consts -- 0.9836 0.9095 0.3019 IR Inten -- 18.4986 0.2209 0.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 8 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 9 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 10 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 11 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 13 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 15 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 16 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 17 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 18 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 19 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6554 583.1997 600.5900 Red. masses -- 6.4139 5.5390 5.4326 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8653 0.8278 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 0.00 6 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 7 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 8 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 11 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.09 0.16 0.13 0.28 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 18 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 22 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8617 698.3426 732.3258 Red. masses -- 7.2715 12.1321 5.9012 Frc consts -- 1.9686 3.4860 1.8647 IR Inten -- 6.6272 1.3988 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 7 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 8 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 11 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 13 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 18 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3433 800.2952 801.8476 Red. masses -- 6.3601 1.2581 1.1392 Frc consts -- 2.2411 0.4747 0.4315 IR Inten -- 2.2979 0.7563 62.7346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 -0.11 -0.02 0.06 0.41 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.11 0.02 0.06 0.41 0.06 -0.22 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 8 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 10 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 11 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 12 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 13 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.07 -0.01 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.11 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 17 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.07 -0.01 18 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.11 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6762 895.8533 974.0185 Red. masses -- 1.5252 1.1396 1.5950 Frc consts -- 0.6954 0.5388 0.8916 IR Inten -- 1.6582 15.7583 0.1908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 5 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 6 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 7 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 8 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 1 0.01 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 12 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 13 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 16 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 17 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 18 1 0.15 -0.02 0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7593 982.9223 995.1575 Red. masses -- 1.3121 1.4264 1.9004 Frc consts -- 0.7436 0.8120 1.1088 IR Inten -- 1.7853 6.1679 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 5 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 8 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 11 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 12 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 13 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 17 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 18 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7556 1060.3948 1071.3561 Red. masses -- 2.1776 1.6521 1.9844 Frc consts -- 1.4382 1.0945 1.3420 IR Inten -- 1.7680 2.3248 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 7 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 8 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 9 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 10 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 11 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 12 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 13 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 15 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 16 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.02 0.00 -0.04 17 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 18 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 21 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0547 1099.5276 1099.7292 Red. masses -- 1.6018 2.3258 1.7795 Frc consts -- 1.1296 1.6567 1.2680 IR Inten -- 5.1894 7.7846 13.9578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 7 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 8 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.13 0.14 9 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 10 1 0.27 -0.55 0.16 0.42 -0.43 0.28 0.02 0.12 -0.14 11 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 12 1 0.03 -0.03 -0.16 0.03 0.00 0.05 -0.05 0.11 0.16 13 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 14 1 0.06 -0.05 0.05 0.01 -0.03 0.00 0.08 -0.25 0.10 15 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 16 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 17 1 0.06 0.05 0.05 0.01 0.04 0.01 -0.08 -0.25 -0.10 18 1 -0.05 -0.19 -0.01 0.01 0.03 0.04 -0.23 -0.18 -0.22 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 22 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4370 1170.7101 1182.0201 Red. masses -- 1.2126 1.1503 1.2226 Frc consts -- 0.9704 0.9289 1.0064 IR Inten -- 1.6786 1.5647 0.7501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 11 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 13 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 14 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 17 1 0.26 0.35 0.18 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 18 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5297 1204.0991 1208.9134 Red. masses -- 1.4138 1.1501 3.0636 Frc consts -- 1.2026 0.9825 2.6379 IR Inten -- 1.1235 33.2828 233.8321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 7 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 8 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 9 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 10 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 11 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 12 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 13 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 15 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 16 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 17 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 18 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 19 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4077 1306.5325 1335.6783 Red. masses -- 1.1164 2.8466 1.3215 Frc consts -- 1.0120 2.8629 1.3890 IR Inten -- 2.6965 10.9564 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.04 -0.01 0.08 -0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.04 0.01 0.08 0.04 0.07 0.39 0.22 7 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 10 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 18 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 19 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4223 1391.4695 1403.8632 Red. masses -- 1.1140 8.0017 1.4279 Frc consts -- 1.2707 9.1281 1.6581 IR Inten -- 2.8303 207.4245 10.5816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 8 1 -0.03 -0.01 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 10 1 0.03 -0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.09 12 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.09 13 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 14 1 -0.43 -0.24 0.08 -0.19 -0.08 0.02 0.48 0.12 -0.03 15 1 -0.07 -0.25 -0.41 -0.03 -0.10 -0.17 0.11 0.17 0.42 16 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 17 1 0.44 -0.24 -0.08 -0.12 0.04 0.01 0.48 -0.12 -0.03 18 1 0.07 -0.25 0.41 -0.02 0.06 -0.10 0.11 -0.17 0.42 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2379 1441.4470 1480.0600 Red. masses -- 2.1135 2.3174 5.6592 Frc consts -- 2.4695 2.8369 7.3041 IR Inten -- 1.4886 3.1219 98.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 2 6 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 8 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 13 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 14 1 -0.20 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 15 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 0.13 -0.16 0.09 16 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 17 1 -0.20 0.38 0.16 0.26 0.35 0.10 0.08 0.10 0.05 18 1 0.05 0.34 -0.24 0.17 0.30 0.19 0.13 0.16 0.09 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9493 1672.4287 1695.2858 Red. masses -- 4.5396 9.5410 8.4343 Frc consts -- 6.3840 15.7231 14.2819 IR Inten -- 2.7982 13.5219 18.2311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 8 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 10 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 11 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 13 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 14 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 15 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 16 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 17 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 18 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3432 2175.7721 2985.6217 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1665 35.9178 5.7046 IR Inten -- 616.7611 199.7957 0.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1410 3078.4316 3079.3263 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8251 5.8569 5.8772 IR Inten -- 11.2876 6.3421 2.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.54 -0.04 0.19 0.54 15 1 0.51 0.20 -0.21 0.33 0.12 -0.17 0.37 0.13 -0.18 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 17 1 0.00 0.14 -0.36 -0.04 -0.19 0.56 0.04 0.18 -0.53 18 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.17 19 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 -- 3164.4562 3165.4238 3179.4686 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4199 IR Inten -- 49.6231 10.5380 46.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 0.31 0.35 0.51 6 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.09 -0.66 -0.07 -0.02 0.16 0.02 12 1 0.09 0.66 -0.07 0.10 0.68 -0.07 0.02 0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3189.8384 3220.1872 3226.9983 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5154 6.6018 6.6720 IR Inten -- 73.8457 52.8172 86.2622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.41 0.50 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.01 0.02 0.02 -0.27 -0.41 -0.50 0.27 0.42 0.50 11 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 1434.846712103.159452772.40763 X 0.99984 0.00001 0.01763 Y -0.00001 1.00000 -0.00001 Z -0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85811 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.6 (Joules/Mol) 116.08858 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.78 163.45 239.40 270.50 (Kelvin) 319.07 347.37 489.68 564.43 643.90 708.48 790.83 839.09 864.11 975.29 1004.76 1053.65 1112.67 1151.44 1153.68 1265.66 1288.93 1401.39 1411.09 1414.20 1431.81 1523.31 1525.67 1541.44 1574.10 1581.97 1582.26 1676.80 1684.39 1700.66 1728.73 1732.43 1739.35 1784.67 1879.81 1921.74 2001.94 2002.01 2019.84 2026.14 2073.92 2129.47 2222.83 2406.25 2439.14 3020.48 3130.45 4295.64 4328.04 4429.17 4430.46 4552.94 4554.33 4574.54 4589.46 4633.13 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340048D-68 -68.468460 -157.654456 Total V=0 0.421660D+17 16.624962 38.280390 Vib (Bot) 0.351650D-82 -82.453890 -189.857098 Vib (Bot) 1 0.330633D+01 0.519346 1.195838 Vib (Bot) 2 0.183209D+01 0.262946 0.605455 Vib (Bot) 3 0.180150D+01 0.255635 0.588621 Vib (Bot) 4 0.121259D+01 0.083712 0.192755 Vib (Bot) 5 0.106529D+01 0.027467 0.063246 Vib (Bot) 6 0.891294D+00 -0.049979 -0.115081 Vib (Bot) 7 0.811620D+00 -0.090648 -0.208724 Vib (Bot) 8 0.545463D+00 -0.263234 -0.606119 Vib (Bot) 9 0.456889D+00 -0.340190 -0.783315 Vib (Bot) 10 0.383947D+00 -0.415729 -0.957252 Vib (Bot) 11 0.336005D+00 -0.473654 -1.090629 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253145 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248471D+00 -0.604724 -1.392429 Vib (V=0) 0.436046D+03 2.639533 6.077748 Vib (V=0) 1 0.384392D+01 0.584774 1.346492 Vib (V=0) 2 0.239909D+01 0.380046 0.875089 Vib (V=0) 3 0.236960D+01 0.374676 0.862722 Vib (V=0) 4 0.181163D+01 0.258069 0.594225 Vib (V=0) 5 0.167679D+01 0.224479 0.516882 Vib (V=0) 6 0.152196D+01 0.182404 0.420000 Vib (V=0) 7 0.145327D+01 0.162347 0.373817 Vib (V=0) 8 0.123995D+01 0.093405 0.215073 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113041D+01 0.053235 0.122579 Vib (V=0) 11 0.110241D+01 0.042344 0.097500 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105833D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103541D+07 6.015114 13.850311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006610 -0.000000533 -0.000025491 2 6 0.000025337 -0.000009252 0.000040203 3 6 0.000019056 0.000007423 0.000058644 4 6 -0.000003132 -0.000004469 -0.000031878 5 1 -0.000001976 -0.000004084 -0.000004570 6 1 -0.000002630 0.000003124 -0.000005782 7 6 0.000011437 0.000004421 0.000000713 8 1 -0.000000465 0.000002224 0.000004073 9 6 -0.000003313 -0.000014388 0.000019809 10 1 0.000010218 0.000001522 -0.000007606 11 1 0.000001548 0.000003286 0.000002782 12 1 -0.000000153 0.000001706 0.000003787 13 6 -0.000003902 0.000010366 -0.000018062 14 1 0.000002103 0.000001675 -0.000004127 15 1 -0.000012369 0.000000691 0.000002059 16 6 -0.000010764 -0.000006713 -0.000016083 17 1 -0.000001704 -0.000002303 -0.000003944 18 1 -0.000010412 -0.000000571 0.000004454 19 6 0.000005429 0.000004466 0.000001931 20 6 0.000004273 -0.000001361 -0.000008242 21 8 -0.000013947 0.000003187 -0.000008888 22 8 -0.000002193 -0.000000378 -0.000003841 23 8 -0.000005831 -0.000000040 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058644 RMS 0.000012453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039392 RMS 0.000005927 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07964 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17270 0.25172 Eigenvalues --- 0.30784 0.31502 0.31749 0.32146 0.33623 Eigenvalues --- 0.34563 0.35179 0.35263 0.35500 0.36198 Eigenvalues --- 0.37232 0.37826 0.38936 0.39522 0.40344 Eigenvalues --- 0.40590 0.44247 0.49742 0.53862 0.60798 Eigenvalues --- 0.67284 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 0.57044 0.57037 -0.14522 0.13516 -0.13513 R2 R1 R7 D3 D33 1 0.12684 -0.12596 -0.12596 -0.11273 0.11273 Angle between quadratic step and forces= 81.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027048 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00003 0.00000 -0.00005 -0.00005 2.63249 R2 2.64043 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R3 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81664 0.00002 0.00000 0.00006 0.00006 2.81670 R7 2.63256 -0.00004 0.00000 -0.00007 -0.00007 2.63249 R8 4.08640 0.00000 0.00000 -0.00008 -0.00008 4.08632 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81663 0.00003 0.00000 0.00006 0.00006 2.81670 R11 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66162 0.00001 0.00000 0.00004 0.00004 2.66166 R14 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R15 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R16 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R17 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R18 2.12803 0.00001 0.00000 0.00003 0.00003 2.12805 R19 2.87799 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.12802 0.00001 0.00000 0.00003 0.00003 2.12805 R22 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A2 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A4 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A5 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A6 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A7 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A8 1.65518 0.00001 0.00000 0.00003 0.00003 1.65520 A9 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A10 1.68870 0.00000 0.00000 -0.00009 -0.00009 1.68861 A11 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A12 2.09293 0.00000 0.00000 0.00009 0.00009 2.09302 A13 1.71104 0.00000 0.00000 0.00005 0.00005 1.71110 A14 1.65528 0.00000 0.00000 -0.00008 -0.00008 1.65520 A15 2.02910 0.00000 0.00000 -0.00002 -0.00002 2.02907 A16 2.06324 0.00001 0.00000 0.00003 0.00003 2.06326 A17 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A18 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54673 0.00000 0.00000 -0.00002 -0.00002 1.54671 A20 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A21 1.74575 0.00000 0.00000 -0.00003 -0.00003 1.74572 A22 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A23 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10329 A24 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A25 1.87759 0.00000 0.00000 -0.00001 -0.00001 1.87757 A26 1.54656 0.00000 0.00000 0.00015 0.00015 1.54671 A27 1.74552 0.00000 0.00000 0.00020 0.00020 1.74572 A28 2.20177 0.00000 0.00000 -0.00007 -0.00007 2.20170 A29 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A30 2.10337 0.00000 0.00000 -0.00009 -0.00009 2.10329 A31 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A32 1.87541 0.00000 0.00000 0.00005 0.00005 1.87546 A33 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A34 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A35 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A36 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A37 1.98201 -0.00001 0.00000 -0.00002 -0.00002 1.98199 A38 1.92127 0.00000 0.00000 0.00004 0.00004 1.92130 A39 1.87547 0.00001 0.00000 -0.00001 -0.00001 1.87546 A40 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A41 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A42 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A43 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A44 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A46 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A47 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A48 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A49 1.88431 0.00001 0.00000 0.00002 0.00002 1.88433 D1 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D2 -2.95351 0.00000 0.00000 -0.00007 -0.00007 -2.95357 D3 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D4 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D5 0.01851 0.00000 0.00000 -0.00006 -0.00006 0.01845 D6 -2.72340 0.00000 0.00000 0.00002 0.00002 -2.72339 D7 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D8 2.97264 0.00000 0.00000 0.00009 0.00009 2.97273 D9 -2.97279 0.00000 0.00000 0.00006 0.00006 -2.97273 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 -3.05037 0.00000 0.00000 -0.00027 -0.00027 -3.05064 D12 1.00431 0.00000 0.00000 -0.00029 -0.00029 1.00402 D13 -0.94269 0.00000 0.00000 -0.00029 -0.00029 -0.94299 D14 -0.92712 0.00000 0.00000 -0.00027 -0.00027 -0.92739 D15 3.12756 0.00000 0.00000 -0.00028 -0.00028 3.12728 D16 1.18056 0.00000 0.00000 -0.00029 -0.00029 1.18027 D17 1.12203 0.00000 0.00000 -0.00025 -0.00025 1.12178 D18 -1.10648 0.00000 0.00000 -0.00026 -0.00026 -1.10674 D19 -3.05348 0.00000 0.00000 -0.00027 -0.00027 -3.05374 D20 -0.56187 0.00000 0.00000 -0.00034 -0.00034 -0.56220 D21 -2.72181 0.00000 0.00000 -0.00033 -0.00033 -2.72214 D22 1.54522 0.00000 0.00000 -0.00038 -0.00038 1.54484 D23 1.19479 0.00000 0.00000 -0.00034 -0.00034 1.19446 D24 -0.96515 0.00000 0.00000 -0.00033 -0.00033 -0.96548 D25 -2.98130 0.00000 0.00000 -0.00038 -0.00038 -2.98168 D26 2.96506 0.00000 0.00000 -0.00026 -0.00026 2.96480 D27 0.80511 0.00000 0.00000 -0.00026 -0.00026 0.80486 D28 -1.21104 0.00000 0.00000 -0.00030 -0.00030 -1.21134 D29 1.14982 0.00000 0.00000 0.00004 0.00004 1.14986 D30 -1.82219 0.00000 0.00000 0.00002 0.00002 -1.82216 D31 2.95354 0.00000 0.00000 0.00004 0.00004 2.95357 D32 -0.01847 0.00000 0.00000 0.00002 0.00002 -0.01845 D33 -0.58794 0.00000 0.00000 0.00017 0.00017 -0.58778 D34 2.72323 0.00000 0.00000 0.00015 0.00015 2.72339 D35 -1.00374 0.00000 0.00000 -0.00029 -0.00029 -1.00402 D36 3.05092 0.00000 0.00000 -0.00027 -0.00027 3.05064 D37 0.94321 0.00000 0.00000 -0.00023 -0.00023 0.94299 D38 -3.12702 0.00000 0.00000 -0.00026 -0.00026 -3.12728 D39 0.92763 0.00000 0.00000 -0.00024 -0.00024 0.92739 D40 -1.18007 0.00000 0.00000 -0.00020 -0.00020 -1.18027 D41 1.10696 0.00000 0.00000 -0.00022 -0.00022 1.10674 D42 -1.12157 0.00000 0.00000 -0.00021 -0.00021 -1.12178 D43 3.05391 0.00000 0.00000 -0.00017 -0.00017 3.05374 D44 2.72268 0.00000 0.00000 -0.00054 -0.00054 2.72214 D45 -1.54434 0.00000 0.00000 -0.00051 -0.00051 -1.54484 D46 0.56271 0.00000 0.00000 -0.00051 -0.00051 0.56220 D47 0.96588 0.00000 0.00000 -0.00040 -0.00040 0.96548 D48 2.98205 0.00000 0.00000 -0.00037 -0.00037 2.98168 D49 -1.19409 0.00000 0.00000 -0.00037 -0.00037 -1.19446 D50 -0.80445 0.00000 0.00000 -0.00041 -0.00041 -0.80486 D51 1.21172 0.00000 0.00000 -0.00038 -0.00038 1.21134 D52 -2.96442 0.00000 0.00000 -0.00038 -0.00038 -2.96480 D53 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D54 1.77180 0.00000 0.00000 0.00048 0.00048 1.77228 D55 -1.86277 0.00000 0.00000 0.00012 0.00012 -1.86265 D56 -1.77261 0.00000 0.00000 0.00033 0.00033 -1.77228 D57 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D58 2.64812 0.00000 0.00000 0.00012 0.00012 2.64825 D59 1.86235 0.00000 0.00000 0.00030 0.00030 1.86265 D60 -2.64871 0.00000 0.00000 0.00046 0.00046 -2.64825 D61 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D62 1.94928 0.00000 0.00000 -0.00007 -0.00007 1.94921 D63 -1.20242 0.00000 0.00000 -0.00011 -0.00011 -1.20254 D64 -2.68723 0.00000 0.00000 -0.00012 -0.00012 -2.68735 D65 0.44425 0.00000 0.00000 -0.00016 -0.00016 0.44409 D66 -0.00558 0.00000 0.00000 -0.00008 -0.00008 -0.00566 D67 3.12590 0.00000 0.00000 -0.00012 -0.00012 3.12578 D68 -1.94908 0.00000 0.00000 -0.00013 -0.00013 -1.94921 D69 1.20274 0.00000 0.00000 -0.00021 -0.00021 1.20254 D70 0.00574 0.00000 0.00000 -0.00008 -0.00008 0.00566 D71 -3.12563 0.00000 0.00000 -0.00015 -0.00015 -3.12578 D72 2.68776 0.00000 0.00000 -0.00041 -0.00041 2.68735 D73 -0.44360 0.00000 0.00000 -0.00048 -0.00048 -0.44409 D74 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D75 2.16067 0.00000 0.00000 0.00058 0.00058 2.16125 D76 -2.09162 0.00000 0.00000 0.00059 0.00059 -2.09103 D77 -2.16184 0.00000 0.00000 0.00059 0.00059 -2.16125 D78 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D79 2.03027 0.00000 0.00000 0.00063 0.00063 2.03091 D80 2.09043 0.00000 0.00000 0.00060 0.00060 2.09103 D81 -2.03153 0.00000 0.00000 0.00063 0.00063 -2.03091 D82 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D83 0.00918 0.00000 0.00000 0.00003 0.00003 0.00921 D84 -3.12441 0.00000 0.00000 0.00006 0.00006 -3.12435 D85 -0.00923 0.00000 0.00000 0.00003 0.00003 -0.00921 D86 3.12427 0.00000 0.00000 0.00008 0.00008 3.12435 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.632395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.409 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2155 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.731 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3296 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7508 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9731 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9231 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0354 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8346 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2568 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7554 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9738 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9163 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0356 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8406 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2586 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2149 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3288 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7323 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6212 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5762 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0241 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1474 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5104 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9976 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5778 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6114 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.011 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1521 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9995 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5145 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0842 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.453 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5595 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4379 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9453 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5611 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0805 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4566 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9455 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0793 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4371 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.019 -DE/DX = 0.0 ! ! A44 A(7,19,22) 134.762 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.2168 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0182 -DE/DX = 0.0 ! ! A47 A(9,20,23) 134.7624 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2171 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.963 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8816 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2234 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6767 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4021 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0603 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0396 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0043 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3199 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3285 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0043 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7734 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5426 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0123 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.12 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.196 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6412 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2876 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.3964 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9513 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.1927 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9482 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5347 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4566 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.2989 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.816 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8852 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1296 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.3874 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.88 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4036 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2252 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0584 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6867 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0297 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5098 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.8046 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0422 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1651 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1493 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6131 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4242 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2614 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9762 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.998 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.4841 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2409 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.341 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8589 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4161 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.0914 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4266 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8485 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0187 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5165 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.729 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5633 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0282 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7264 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.705 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7599 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0053 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 111.6857 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -68.8938 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -153.967 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 25.4535 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -0.3198 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 179.1007 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -111.6739 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 68.9121 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 0.3288 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -179.0853 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 153.9975 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -25.4165 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0317 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.7973 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8412 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8644 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0354 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3261 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.7728 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3982 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0367 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 0.5257 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -179.0156 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -0.529 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 179.0072 -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,-0.9205693822,0.6795228867,1.429302101|C,-1. 3420585987,1.344418888,0.2799840729|C,-1.3200975996,-1.3699099865,0.25 72274675|C,-0.9092175202,-0.7176374426,1.4175799205|H,-0.4574075722,1. 2321396174,2.2608660247|H,-0.4369595551,-1.2765168013,2.239789804|C,0. 2904890445,0.7152691563,-0.9907964696|H,-0.1059387521,1.3635889444,-1. 7763064623|C,0.3016793368,-0.6931048153,-1.0028866306|H,-0.0848667648, -1.3341335106,-1.7992193656|H,-1.1574959207,-2.4547626788,0.1482678022 |H,-1.1970769695,2.4334369214,0.1892867498|C,-2.3934434496,-0.77569754 46,-0.5891891485|H,-2.3038478694,-1.1492831,-1.6438191234|H,-3.3796161 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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 11:55:57 2015.