Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11536. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3 \Exo Diels Alder-Ultrafinegrid Fragment TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.73258 1.10291 -0.54846 C -1.65613 1.55032 0.13017 C -0.66485 0.63137 0.70906 C -0.90334 -0.81682 0.53263 C -2.08378 -1.22274 -0.23821 C -2.95125 -0.32225 -0.74526 H -3.47086 1.78527 -0.96846 H -1.484 2.61449 0.28781 H -2.2306 -2.29451 -0.3765 H -3.83195 -0.62318 -1.30835 C 0.44957 1.11475 1.29976 H 1.15371 0.51255 1.8549 H 0.66269 2.17078 1.37905 C -0.02401 -1.74352 0.97882 H 0.80116 -1.52916 1.64633 H -0.11444 -2.79704 0.7482 S 2.06501 0.1028 -0.6443 O 1.61986 -1.22719 -0.38906 O 3.23917 0.82117 -0.31909 Add virtual bond connecting atoms O18 and C14 Dist= 4.16D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3489 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4552 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4705 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4783 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3507 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4671 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3532 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3492 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(14,18) 2.2 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.2146 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4255 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4144 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8505 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.801 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3485 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9218 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5255 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.5484 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1606 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.3122 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 122.4035 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.6172 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.7838 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4391 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.012 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.5418 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4449 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4103 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.555 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0346 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.2707 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.0055 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.2529 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 124.2576 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 122.8263 calculate D2E/DX2 analytically ! ! A24 A(4,14,18) 96.8811 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 112.8152 calculate D2E/DX2 analytically ! ! A26 A(16,14,18) 99.1145 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 133.7827 calculate D2E/DX2 analytically ! ! A28 A(14,18,17) 124.3068 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 114.0306 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4987 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7225 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4099 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.186 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6662 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4564 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2463 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.6311 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.764 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 175.2882 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.4964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -5.4513 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.8145 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 177.236 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -174.1489 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 1.2727 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 171.7591 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) 0.2489 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -12.4014 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) 176.0883 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7348 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.6721 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -177.2209 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 3.1861 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) 12.1005 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) -171.8171 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,18) -66.288 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) -172.6052 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,16) 3.4772 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,18) 109.0063 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.4969 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.3749 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9298 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.1984 calculate D2E/DX2 analytically ! ! D35 D(4,14,18,17) 46.6859 calculate D2E/DX2 analytically ! ! D36 D(16,14,18,17) 171.6015 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,14) 110.2651 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) 79.7851 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. 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 -2.732581 1.102909 -0.548461 2 6 0 -1.656134 1.550321 0.130167 3 6 0 -0.664845 0.631374 0.709055 4 6 0 -0.903335 -0.816822 0.532631 5 6 0 -2.083777 -1.222738 -0.238214 6 6 0 -2.951245 -0.322250 -0.745259 7 1 0 -3.470863 1.785265 -0.968464 8 1 0 -1.484003 2.614486 0.287812 9 1 0 -2.230603 -2.294508 -0.376499 10 1 0 -3.831953 -0.623183 -1.308345 11 6 0 0.449565 1.114752 1.299763 12 1 0 1.153713 0.512551 1.854897 13 1 0 0.662694 2.170781 1.379048 14 6 0 -0.024010 -1.743524 0.978822 15 1 0 0.801156 -1.529164 1.646325 16 1 0 -0.114439 -2.797036 0.748203 17 16 0 2.065015 0.102801 -0.644300 18 8 0 1.619857 -1.227188 -0.389059 19 8 0 3.239172 0.821169 -0.319091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348870 0.000000 3 C 2.465608 1.470452 0.000000 4 C 2.863611 2.516356 1.478267 0.000000 5 C 2.434304 2.829919 2.519607 1.467110 0.000000 6 C 1.455205 2.439304 2.872639 2.464049 1.349249 7 H 1.089529 2.134345 3.466882 3.951752 3.391954 8 H 2.131470 1.089462 2.186595 3.488694 3.919275 9 H 3.438604 3.920387 3.491534 2.184425 1.090583 10 H 2.182988 3.395236 3.959089 3.464606 2.135595 11 C 3.679963 2.447783 1.350740 2.479881 3.774527 12 H 4.607378 3.456429 2.152725 2.783355 4.227728 13 H 4.047658 2.705852 2.140333 3.477735 4.655600 14 C 4.215582 3.772726 2.474588 1.353172 2.448476 15 H 4.922620 4.221402 2.774087 2.157089 3.459512 16 H 4.872943 4.653848 3.472531 2.142446 2.707346 17 S 4.901666 4.067194 3.092425 3.322947 4.374292 18 O 4.939482 4.326230 3.143242 2.717427 3.706707 19 O 5.982794 4.969660 4.041591 4.535285 5.702445 6 7 8 9 10 6 C 0.000000 7 H 2.182073 0.000000 8 H 3.441577 2.492679 0.000000 9 H 2.131926 4.305022 5.009685 0.000000 10 H 1.087784 2.458969 4.306168 2.495193 0.000000 11 C 4.220497 4.578668 2.648005 4.649323 5.306038 12 H 4.930353 5.565777 3.719063 4.930751 6.012725 13 H 4.877339 4.769248 2.448669 5.602849 5.935501 14 C 3.682551 5.303307 4.647723 2.647552 4.581127 15 H 4.610513 6.006056 4.923144 3.724128 5.569253 16 H 4.049995 5.933802 5.601092 2.448599 4.772309 17 S 5.035248 5.794973 4.446676 4.926575 5.978481 18 O 4.673410 5.943569 4.985034 3.995669 5.561667 19 O 6.309540 6.809973 5.088487 6.295171 7.284613 11 12 13 14 15 11 C 0.000000 12 H 1.080113 0.000000 13 H 1.080235 1.793672 0.000000 14 C 2.914965 2.691545 3.994187 0.000000 15 H 2.689612 2.082402 3.712169 1.082779 0.000000 16 H 3.990539 3.712997 5.067653 1.082243 1.803451 17 S 2.722702 2.691533 3.215118 3.226061 3.083442 18 O 3.115507 2.877381 3.948235 2.200000 2.214554 19 O 3.238640 3.028301 3.367992 4.348630 3.915463 16 17 18 19 16 H 0.000000 17 S 3.885632 0.000000 18 O 2.601071 1.425547 0.000000 19 O 5.047497 1.414376 2.612057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732581 -1.102909 -0.548461 2 6 0 1.656134 -1.550321 0.130167 3 6 0 0.664845 -0.631374 0.709055 4 6 0 0.903335 0.816822 0.532631 5 6 0 2.083777 1.222738 -0.238214 6 6 0 2.951245 0.322250 -0.745259 7 1 0 3.470863 -1.785266 -0.968464 8 1 0 1.484003 -2.614486 0.287812 9 1 0 2.230603 2.294508 -0.376499 10 1 0 3.831953 0.623182 -1.308345 11 6 0 -0.449565 -1.114752 1.299763 12 1 0 -1.153713 -0.512551 1.854897 13 1 0 -0.662694 -2.170781 1.379048 14 6 0 0.024010 1.743524 0.978822 15 1 0 -0.801156 1.529164 1.646325 16 1 0 0.114439 2.797036 0.748203 17 16 0 -2.065015 -0.102801 -0.644300 18 8 0 -1.619857 1.227188 -0.389059 19 8 0 -3.239172 -0.821169 -0.319091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8444588 0.6647897 0.5793333 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.163829539151 -2.084196786352 -1.036441106043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.129639419394 -2.929682710706 0.245979960065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.256374882258 -1.193124343594 1.339919741679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.707055969334 1.543569433471 1.006526698411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.937768149637 2.310639260554 -0.450159242493 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.577044911118 0.608963373920 -1.408335429542 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.558980185863 -3.373662905259 -1.830131751033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.804358748760 -4.940663085055 0.543885836284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.215229302062 4.335991007415 -0.711480020779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.241341896840 1.177644144826 -2.472413758804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.849554918173 -2.106576150137 2.456196086184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.180201669760 -0.968581036521 3.505247313237 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.252310579108 -4.102181704130 2.606023022630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 0.045372730556 3.294782603422 1.849705491369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.513965068262 2.889701081450 3.111103354249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 0.216258994462 5.285631742296 1.413898740329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.902312788765 -0.194265563756 -1.217550568892 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -3.061085805879 2.319049313272 -0.735214981009 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.121148105404 -1.551784101821 -0.602994622943 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8965800628 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.611665081203E-02 A.U. after 21 cycles NFock= 20 Conv=0.73D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.88D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.98D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.57D-08 Max=8.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.52D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.76D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.18372 -1.10939 -1.08991 -1.01385 -0.98913 Alpha occ. eigenvalues -- -0.90237 -0.83959 -0.76866 -0.74339 -0.71715 Alpha occ. eigenvalues -- -0.63140 -0.60891 -0.59154 -0.55998 -0.54655 Alpha occ. eigenvalues -- -0.54434 -0.52745 -0.52169 -0.50656 -0.49296 Alpha occ. eigenvalues -- -0.48407 -0.45129 -0.44530 -0.43733 -0.42742 Alpha occ. eigenvalues -- -0.39934 -0.38564 -0.35031 -0.31430 Alpha virt. eigenvalues -- -0.02949 -0.01723 0.01712 0.03648 0.04161 Alpha virt. eigenvalues -- 0.09396 0.10492 0.14138 0.14395 0.15695 Alpha virt. eigenvalues -- 0.16879 0.18793 0.19488 0.19769 0.21020 Alpha virt. eigenvalues -- 0.21350 0.21625 0.21875 0.22147 0.22478 Alpha virt. eigenvalues -- 0.22631 0.22724 0.23862 0.29111 0.29997 Alpha virt. eigenvalues -- 0.30403 0.31291 0.34181 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18372 -1.10939 -1.08991 -1.01385 -0.98913 1 1 C 1S 0.00218 0.05853 0.32896 0.37391 -0.16511 2 1PX -0.00192 -0.01906 -0.08814 -0.01642 0.08758 3 1PY 0.00068 0.01306 0.06621 0.06321 0.10208 4 1PZ 0.00092 0.01072 0.05106 0.00749 -0.05729 5 2 C 1S 0.00757 0.07038 0.34363 0.14421 -0.37281 6 1PX -0.00490 -0.00467 0.01421 0.15889 0.03675 7 1PY 0.00328 0.02704 0.11538 0.01979 -0.00975 8 1PZ 0.00175 0.00053 -0.01397 -0.09684 -0.02017 9 3 C 1S 0.03126 0.11271 0.38341 -0.29159 -0.30729 10 1PX -0.01647 -0.00354 0.04960 0.15440 0.03343 11 1PY 0.00361 0.01914 0.03091 -0.05579 0.19710 12 1PZ 0.00008 -0.00690 -0.03655 -0.08183 -0.01589 13 4 C 1S 0.02104 0.11970 0.37332 -0.29235 0.29721 14 1PX -0.01161 -0.01560 0.03590 0.16345 0.03372 15 1PY -0.00587 -0.01144 -0.05743 -0.01967 0.20290 16 1PZ 0.00160 -0.00295 -0.02530 -0.09196 -0.03351 17 5 C 1S 0.00381 0.07343 0.33762 0.13888 0.38564 18 1PX -0.00304 -0.01429 -0.01883 0.13802 -0.02949 19 1PY -0.00183 -0.02206 -0.11184 -0.08864 0.00610 20 1PZ 0.00124 0.00804 0.01656 -0.08167 0.01868 21 6 C 1S 0.00169 0.05813 0.32266 0.36496 0.18158 22 1PX -0.00157 -0.02202 -0.10113 -0.03470 -0.05425 23 1PY -0.00034 -0.00343 -0.02476 -0.05608 0.13365 24 1PZ 0.00073 0.01340 0.06424 0.02441 0.02887 25 7 H 1S 0.00025 0.01596 0.09743 0.14468 -0.06713 26 8 H 1S 0.00307 0.02157 0.10702 0.03509 -0.17193 27 9 H 1S 0.00101 0.02370 0.10517 0.03240 0.17827 28 10 H 1S 0.00013 0.01570 0.09456 0.13974 0.07279 29 11 C 1S 0.04332 0.06145 0.18044 -0.32467 -0.30313 30 1PX -0.00920 0.02517 0.08457 -0.07087 -0.09800 31 1PY 0.01416 0.02273 0.04001 -0.07134 0.01240 32 1PZ -0.01335 -0.01560 -0.04607 0.03579 0.05242 33 12 H 1S 0.03187 0.02659 0.06337 -0.14634 -0.09000 34 13 H 1S 0.01533 0.01570 0.06058 -0.10933 -0.13667 35 14 C 1S 0.01771 0.08433 0.17516 -0.34037 0.30844 36 1PX -0.00539 0.00449 0.06513 -0.04344 0.09030 37 1PY -0.01317 -0.03369 -0.07017 0.09267 -0.02410 38 1PZ -0.00252 -0.01801 -0.02943 0.01509 -0.04981 39 15 H 1S 0.01764 0.04249 0.06046 -0.15217 0.09265 40 16 H 1S 0.00350 0.02792 0.05833 -0.11681 0.14168 41 17 S 1S 0.62910 0.01349 -0.02281 0.01782 -0.00427 42 1PX -0.15483 0.29507 -0.04809 -0.01537 -0.01891 43 1PY 0.10109 0.36707 -0.10563 0.04923 0.00476 44 1PZ 0.12128 -0.00455 0.01047 -0.02504 -0.00649 45 1D 0 -0.06124 -0.00199 0.00446 -0.00631 -0.00132 46 1D+1 -0.01569 0.02732 -0.00489 -0.00128 -0.00163 47 1D-1 0.00312 0.03116 -0.00811 0.00229 0.00067 48 1D+2 -0.01732 -0.06562 0.01975 -0.01046 0.00243 49 1D-2 0.08957 -0.01361 -0.00086 0.00410 0.00397 50 18 O 1S 0.42702 0.58073 -0.17043 0.06979 0.01460 51 1PX -0.10162 -0.03080 0.03182 -0.04498 0.01837 52 1PY -0.22728 -0.17050 0.05133 -0.02366 0.01100 53 1PZ -0.02552 -0.03305 0.02344 -0.03775 0.01292 54 19 O 1S 0.46924 -0.55496 0.11821 -0.01717 0.02926 55 1PX 0.21019 -0.14660 0.03016 -0.00669 0.00132 56 1PY 0.15860 -0.06937 0.00782 0.00702 0.00568 57 1PZ -0.04524 0.04983 -0.00696 -0.00665 -0.00423 6 7 8 9 10 O O O O O Eigenvalues -- -0.90237 -0.83959 -0.76866 -0.74339 -0.71715 1 1 C 1S 0.29895 0.27423 0.10022 -0.09197 0.21810 2 1PX -0.08128 0.17685 0.12552 -0.00163 0.05121 3 1PY -0.16796 0.08957 0.17418 0.08739 -0.14236 4 1PZ 0.05722 -0.11412 -0.08379 -0.00123 -0.02446 5 2 C 1S 0.27416 -0.21448 -0.28377 0.01657 -0.14020 6 1PX 0.16922 0.12245 0.01045 -0.10341 0.21951 7 1PY -0.02649 -0.04440 0.20683 0.04590 -0.02895 8 1PZ -0.10069 -0.07642 -0.01239 0.06638 -0.13216 9 3 C 1S -0.15154 -0.16469 0.21032 0.12234 -0.16399 10 1PX 0.14909 -0.22479 0.01657 0.04831 -0.11091 11 1PY 0.05635 -0.02776 0.31412 -0.03638 0.13528 12 1PZ -0.08078 0.12746 -0.01397 -0.00825 0.06977 13 4 C 1S 0.12798 -0.18619 0.23014 -0.07168 0.18716 14 1PX -0.13459 -0.18686 -0.07885 -0.05358 0.13973 15 1PY 0.13054 0.10842 -0.28692 -0.07940 0.06352 16 1PZ 0.07544 0.10704 0.06344 0.02891 -0.09256 17 5 C 1S -0.29088 -0.19296 -0.27407 -0.06881 0.12593 18 1PX -0.14904 0.14335 -0.06418 0.08771 -0.21842 19 1PY 0.04945 -0.02112 -0.19134 -0.05297 0.06304 20 1PZ 0.09067 -0.09154 0.04942 -0.05509 0.13628 21 6 C 1S -0.27275 0.29945 0.08970 0.10742 -0.22219 22 1PX 0.03769 0.13421 0.06147 0.03273 -0.08458 23 1PY -0.20405 -0.14617 -0.22467 0.03006 -0.12028 24 1PZ -0.01547 -0.07872 -0.02862 -0.02195 0.05931 25 7 H 1S 0.14932 0.18612 0.05108 -0.07487 0.18169 26 8 H 1S 0.11347 -0.08673 -0.25219 -0.00397 -0.07952 27 9 H 1S -0.11977 -0.07877 -0.24706 -0.05139 0.06693 28 10 H 1S -0.13218 0.19775 0.04302 0.07648 -0.18246 29 11 C 1S -0.33628 0.31099 -0.17121 -0.08786 0.24502 30 1PX -0.03711 -0.09351 0.07312 0.11121 -0.16377 31 1PY -0.00222 0.01214 0.16200 0.00963 -0.02120 32 1PZ 0.01859 0.05693 -0.04415 -0.02874 0.11192 33 12 H 1S -0.13197 0.20790 -0.07680 -0.09030 0.19575 34 13 H 1S -0.14838 0.14982 -0.18304 -0.06290 0.15463 35 14 C 1S 0.36547 0.27321 -0.16229 0.05618 -0.24101 36 1PX 0.02392 -0.09553 0.03549 -0.10007 0.14213 37 1PY -0.00934 0.03349 -0.18431 0.02739 -0.10221 38 1PZ -0.00953 0.05884 -0.00258 0.01756 -0.10309 39 15 H 1S 0.15021 0.19346 -0.07932 0.07359 -0.19373 40 16 H 1S 0.16434 0.13258 -0.18070 0.03838 -0.15507 41 17 S 1S -0.01988 -0.00503 0.04602 -0.47364 -0.21204 42 1PX -0.02072 0.02446 0.00588 -0.05449 -0.00227 43 1PY 0.00564 -0.02979 0.00645 0.02827 0.01092 44 1PZ -0.00810 0.04165 -0.01534 0.02490 0.02825 45 1D 0 -0.00134 0.00711 -0.00164 -0.00891 -0.00277 46 1D+1 -0.00165 0.00255 0.00048 -0.00368 -0.00107 47 1D-1 0.00161 0.00067 0.00004 0.00203 -0.00296 48 1D+2 0.00366 0.00597 -0.00034 0.00164 -0.00591 49 1D-2 0.00441 -0.00381 0.00112 0.01211 0.00274 50 18 O 1S 0.03127 -0.01108 -0.06375 0.47665 0.19352 51 1PX 0.02812 0.04132 -0.01487 0.08515 0.01450 52 1PY 0.02271 0.01598 -0.04565 0.27029 0.09640 53 1PZ 0.02475 0.05557 -0.02466 0.07011 -0.00814 54 19 O 1S 0.03950 -0.00823 -0.03510 0.47233 0.20263 55 1PX -0.00486 0.00825 0.01328 -0.22307 -0.10677 56 1PY 0.00382 -0.00849 0.01161 -0.12001 -0.07093 57 1PZ -0.00481 0.01671 -0.01129 0.05772 0.04595 11 12 13 14 15 O O O O O Eigenvalues -- -0.63140 -0.60891 -0.59154 -0.55998 -0.54655 1 1 C 1S 0.03658 -0.02986 0.18365 -0.00152 -0.01238 2 1PX 0.28083 -0.09653 0.10417 0.07000 0.00521 3 1PY -0.17941 -0.28795 -0.11277 0.04597 -0.05346 4 1PZ 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29 11 C 1S 1.12443 30 1PX 1.08044 31 1PY 1.15590 32 1PZ 1.11475 33 12 H 1S 0.83383 34 13 H 1S 0.83127 35 14 C 1S 1.13082 36 1PX 0.99924 37 1PY 1.08315 38 1PZ 0.97630 39 15 H 1S 0.84667 40 16 H 1S 0.84958 41 17 S 1S 1.89628 42 1PX 0.81825 43 1PY 0.81204 44 1PZ 0.79965 45 1D 0 0.08197 46 1D+1 0.03893 47 1D-1 0.05694 48 1D+2 0.10449 49 1D-2 0.22735 50 18 O 1S 1.87670 51 1PX 1.60333 52 1PY 1.49817 53 1PZ 1.62148 54 19 O 1S 1.87149 55 1PX 1.54307 56 1PY 1.55938 57 1PZ 1.61646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.086977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.227109 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.854272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074904 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.102129 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.196897 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854559 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849122 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.475528 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833830 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831275 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.189512 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846673 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849576 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.835897 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.599683 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.590402 Mulliken charges: 1 1 C -0.086977 2 C -0.227109 3 C 0.145728 4 C -0.074904 5 C -0.102129 6 C -0.196897 7 H 0.142211 8 H 0.156133 9 H 0.145441 10 H 0.150878 11 C -0.475528 12 H 0.166170 13 H 0.168725 14 C -0.189512 15 H 0.153327 16 H 0.150424 17 S 1.164103 18 O -0.599683 19 O -0.590402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055235 2 C -0.070977 3 C 0.145728 4 C -0.074904 5 C 0.043312 6 C -0.046018 11 C -0.140633 14 C 0.114238 17 S 1.164103 18 O -0.599683 19 O -0.590402 APT charges: 1 1 C -0.086977 2 C -0.227109 3 C 0.145728 4 C -0.074904 5 C -0.102129 6 C -0.196897 7 H 0.142211 8 H 0.156133 9 H 0.145441 10 H 0.150878 11 C -0.475528 12 H 0.166170 13 H 0.168725 14 C -0.189512 15 H 0.153327 16 H 0.150424 17 S 1.164103 18 O -0.599683 19 O -0.590402 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055235 2 C -0.070977 3 C 0.145728 4 C -0.074904 5 C 0.043312 6 C -0.046018 11 C -0.140633 14 C 0.114238 17 S 1.164103 18 O -0.599683 19 O -0.590402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6783 Y= 0.6439 Z= -1.0087 Tot= 2.0612 N-N= 3.338965800628D+02 E-N=-5.963572850278D+02 KE=-3.428098882829D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.183724 -0.900727 2 O -1.109391 -0.889930 3 O -1.089910 -1.088309 4 O -1.013851 -1.021613 5 O -0.989130 -1.004927 6 O -0.902367 -0.910327 7 O -0.839592 -0.856740 8 O -0.768662 -0.774535 9 O -0.743392 -0.622212 10 O -0.717147 -0.709514 11 O -0.631397 -0.620887 12 O -0.608907 -0.577676 13 O -0.591537 -0.610914 14 O -0.559979 -0.419673 15 O -0.546554 -0.376011 16 O -0.544336 -0.402308 17 O -0.527454 -0.524754 18 O -0.521687 -0.478002 19 O -0.506563 -0.529811 20 O -0.492962 -0.478609 21 O -0.484073 -0.463697 22 O -0.451290 -0.427949 23 O -0.445302 -0.318169 24 O -0.437330 -0.296999 25 O -0.427422 -0.433522 26 O -0.399345 -0.409203 27 O -0.385638 -0.379994 28 O -0.350312 -0.259523 29 O -0.314305 -0.353959 30 V -0.029492 -0.305563 31 V -0.017229 -0.132309 32 V 0.017123 -0.099817 33 V 0.036481 -0.270911 34 V 0.041609 -0.250889 35 V 0.093963 -0.218180 36 V 0.104921 -0.038530 37 V 0.141384 -0.217718 38 V 0.143954 -0.214313 39 V 0.156955 -0.227542 40 V 0.168793 -0.198536 41 V 0.187928 -0.205659 42 V 0.194882 -0.213784 43 V 0.197694 -0.220351 44 V 0.210202 -0.212720 45 V 0.213496 -0.230699 46 V 0.216250 -0.244539 47 V 0.218751 -0.231865 48 V 0.221465 -0.242852 49 V 0.224777 -0.209503 50 V 0.226306 -0.232417 51 V 0.227238 -0.226863 52 V 0.238620 -0.250550 53 V 0.291113 -0.052730 54 V 0.299969 -0.118590 55 V 0.304030 -0.091442 56 V 0.312911 -0.098758 57 V 0.341813 -0.038332 Total kinetic energy from orbitals=-3.428098882829D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.965 16.215 107.128 -29.291 0.305 37.928 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000238 -0.000007703 0.000000883 2 6 -0.000011912 0.000006582 -0.000008279 3 6 0.000032938 0.000021322 0.000016878 4 6 -0.000002175 -0.000027646 -0.000000882 5 6 -0.000002379 -0.000001213 -0.000002817 6 6 0.000002006 0.000008349 0.000002011 7 1 0.000000119 0.000000550 0.000000157 8 1 -0.000000398 0.000000604 -0.000000329 9 1 -0.000000296 -0.000000395 -0.000000050 10 1 -0.000000336 -0.000000505 0.000000458 11 6 -0.000602505 0.000360264 0.000683299 12 1 0.000005254 -0.000000752 -0.000001532 13 1 0.000004371 -0.000000641 0.000004106 14 6 -0.007177247 -0.002236224 0.005955045 15 1 -0.000001118 -0.000017477 0.000010504 16 1 -0.000004244 0.000000246 0.000009785 17 16 0.000567990 -0.000367958 -0.000695123 18 8 0.007198697 0.002270752 -0.005973935 19 8 -0.000008527 -0.000008155 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198697 RMS 0.001809072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008900044 RMS 0.001132632 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00064 0.00314 0.00362 0.00797 0.00849 Eigenvalues --- 0.01003 0.01304 0.01679 0.01885 0.02054 Eigenvalues --- 0.02251 0.02324 0.02677 0.02821 0.03049 Eigenvalues --- 0.03278 0.03902 0.05814 0.07034 0.07867 Eigenvalues --- 0.08555 0.09370 0.10368 0.10575 0.10937 Eigenvalues --- 0.11146 0.11175 0.13080 0.14677 0.14901 Eigenvalues --- 0.16372 0.16540 0.20894 0.25624 0.26230 Eigenvalues --- 0.26452 0.26803 0.27403 0.27586 0.28030 Eigenvalues --- 0.28052 0.37813 0.39261 0.40380 0.43108 Eigenvalues --- 0.50384 0.55098 0.65630 0.71152 0.72326 Eigenvalues --- 0.75540 Eigenvectors required to have negative eigenvalues: R17 D35 D36 D19 D25 1 0.42824 -0.41849 -0.39105 0.29112 -0.24265 A29 D17 D37 D14 D28 1 0.23268 0.21883 0.19783 0.17825 -0.14718 RFO step: Lambda0=5.512896836D-03 Lambda=-4.19078965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.18390749 RMS(Int)= 0.04881209 Iteration 2 RMS(Cart)= 0.10379106 RMS(Int)= 0.01547087 Iteration 3 RMS(Cart)= 0.04449249 RMS(Int)= 0.00250431 Iteration 4 RMS(Cart)= 0.00208975 RMS(Int)= 0.00212948 Iteration 5 RMS(Cart)= 0.00000928 RMS(Int)= 0.00212948 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00212948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54900 -0.00006 0.00000 0.00374 0.00392 2.55292 R2 2.74994 -0.00011 0.00000 -0.00501 -0.00456 2.74538 R3 2.05891 0.00000 0.00000 0.00104 0.00104 2.05996 R4 2.77875 0.00005 0.00000 -0.00670 -0.00696 2.77180 R5 2.05879 0.00000 0.00000 -0.00024 -0.00024 2.05854 R6 2.79352 0.00047 0.00000 -0.01222 -0.01266 2.78086 R7 2.55253 -0.00006 0.00000 0.01520 0.01520 2.56773 R8 2.77244 0.00006 0.00000 -0.00548 -0.00564 2.76680 R9 2.55713 0.00039 0.00000 0.01036 0.01036 2.56748 R10 2.54971 -0.00004 0.00000 0.00301 0.00329 2.55300 R11 2.06090 0.00000 0.00000 0.00021 0.00021 2.06111 R12 2.05561 0.00000 0.00000 0.00009 0.00009 2.05570 R13 2.04112 0.00000 0.00000 0.00475 0.00475 2.04586 R14 2.04135 0.00000 0.00000 0.00173 0.00173 2.04307 R15 2.04615 -0.00021 0.00000 -0.00189 0.00140 2.04756 R16 2.04514 0.00000 0.00000 0.00132 0.00132 2.04646 R17 4.15740 0.00890 0.00000 -0.04392 -0.04471 4.11268 R18 4.18490 0.00158 0.00000 0.05334 0.05252 4.23742 R19 2.69389 -0.00005 0.00000 0.02246 0.02246 2.71636 R20 2.67278 -0.00001 0.00000 0.01555 0.01555 2.68834 A1 2.10924 -0.00001 0.00000 0.00131 0.00070 2.10994 A2 2.12583 0.00001 0.00000 -0.00276 -0.00246 2.12337 A3 2.04812 0.00001 0.00000 0.00145 0.00176 2.04987 A4 2.12794 0.00013 0.00000 -0.00177 -0.00312 2.12481 A5 2.12102 -0.00007 0.00000 -0.00181 -0.00119 2.11983 A6 2.03415 -0.00006 0.00000 0.00339 0.00400 2.03815 A7 2.04484 -0.00008 0.00000 0.00186 -0.00041 2.04443 A8 2.09984 -0.00047 0.00000 0.00078 0.00151 2.10135 A9 2.13634 0.00057 0.00000 -0.00522 -0.00446 2.13188 A10 2.05281 -0.00020 0.00000 0.00635 0.00376 2.05657 A11 2.12553 0.00103 0.00000 -0.01240 -0.01204 2.11348 A12 2.10206 -0.00081 0.00000 0.00141 0.00172 2.10378 A13 2.12951 0.00017 0.00000 -0.00240 -0.00352 2.12599 A14 2.03404 -0.00008 0.00000 0.00290 0.00346 2.03750 A15 2.11961 -0.00008 0.00000 -0.00048 0.00008 2.11969 A16 2.10156 0.00001 0.00000 -0.00165 -0.00216 2.09940 A17 2.05172 0.00000 0.00000 0.00279 0.00305 2.05477 A18 2.12991 0.00000 0.00000 -0.00115 -0.00089 2.12901 A19 2.16893 0.00000 0.00000 -0.00631 -0.00908 2.15986 A20 2.14685 0.00001 0.00000 -0.00539 -0.00816 2.13869 A21 1.95918 -0.00001 0.00000 -0.00490 -0.00777 1.95142 A22 2.16870 -0.00010 0.00000 0.00206 0.00193 2.17064 A23 2.14372 -0.00027 0.00000 -0.00073 -0.00057 2.14315 A24 1.69089 0.00380 0.00000 -0.05300 -0.05275 1.63814 A25 1.96900 0.00041 0.00000 -0.00323 -0.00376 1.96523 A26 1.72987 -0.00164 0.00000 0.04355 0.04354 1.77341 A27 2.33495 -0.00001 0.00000 -0.05819 -0.05819 2.27676 A28 2.16956 0.00152 0.00000 -0.06948 -0.07739 2.09218 A29 1.99021 0.00130 0.00000 -0.24830 -0.23905 1.75116 D1 -0.00870 0.00010 0.00000 -0.01072 -0.01073 -0.01944 D2 -3.13675 0.00020 0.00000 0.00685 0.00670 -3.13005 D3 3.13129 -0.00003 0.00000 -0.01294 -0.01281 3.11848 D4 0.00325 0.00008 0.00000 0.00463 0.00462 0.00787 D5 0.01163 -0.00008 0.00000 -0.04334 -0.04317 -0.03154 D6 -3.13210 -0.00010 0.00000 -0.04317 -0.04296 3.10812 D7 -3.12844 0.00003 0.00000 -0.04122 -0.04117 3.11358 D8 0.01101 0.00002 0.00000 -0.04104 -0.04097 -0.02995 D9 -0.01333 0.00007 0.00000 0.10475 0.10458 0.09125 D10 3.05936 0.00041 0.00000 0.06330 0.06312 3.12247 D11 3.11535 -0.00002 0.00000 0.08797 0.08789 -3.07995 D12 -0.09514 0.00031 0.00000 0.04652 0.04642 -0.04872 D13 0.03167 -0.00025 0.00000 -0.14366 -0.14376 -0.11209 D14 3.09335 -0.00001 0.00000 -0.20976 -0.20964 2.88371 D15 -3.03947 -0.00055 0.00000 -0.10154 -0.10177 -3.14124 D16 0.02221 -0.00031 0.00000 -0.16764 -0.16765 -0.14544 D17 2.99776 -0.00016 0.00000 -0.15933 -0.15899 2.83877 D18 0.00434 -0.00016 0.00000 -0.01014 -0.01044 -0.00610 D19 -0.21645 0.00017 0.00000 -0.20271 -0.20241 -0.41885 D20 3.07332 0.00016 0.00000 -0.05352 -0.05386 3.01946 D21 -0.03028 0.00027 0.00000 0.09798 0.09781 0.06753 D22 3.11842 0.00017 0.00000 0.09402 0.09396 -3.07081 D23 -3.09309 -0.00005 0.00000 0.16382 0.16397 -2.92912 D24 0.05561 -0.00015 0.00000 0.15986 0.16011 0.21572 D25 0.21119 -0.00145 0.00000 0.12251 0.12225 0.33344 D26 -2.99877 -0.00079 0.00000 0.08548 0.08536 -2.91342 D27 -1.15694 -0.00021 0.00000 0.10149 0.10164 -1.05530 D28 -3.01253 -0.00118 0.00000 0.05477 0.05467 -2.95786 D29 0.06069 -0.00052 0.00000 0.01774 0.01777 0.07846 D30 1.90252 0.00006 0.00000 0.03375 0.03406 1.93658 D31 0.00867 -0.00010 0.00000 -0.00330 -0.00308 0.00559 D32 -3.13068 -0.00009 0.00000 -0.00349 -0.00330 -3.13398 D33 -3.14037 0.00000 0.00000 0.00087 0.00097 -3.13940 D34 0.00346 0.00001 0.00000 0.00068 0.00075 0.00421 D35 0.81482 -0.00008 0.00000 0.46364 0.46392 1.27874 D36 2.99501 0.00028 0.00000 0.45933 0.45864 -2.82953 D37 1.92449 -0.00024 0.00000 -0.32907 -0.33880 1.58569 D38 1.39251 0.00024 0.00000 -0.20096 -0.19123 1.20129 Item Value Threshold Converged? Maximum Force 0.008900 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.954303 0.001800 NO RMS Displacement 0.201774 0.001200 NO Predicted change in Energy= 2.107788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731481 1.069732 -0.592734 2 6 0 -1.616437 1.528084 0.016894 3 6 0 -0.665187 0.621564 0.668631 4 6 0 -0.912092 -0.822588 0.530895 5 6 0 -2.155447 -1.244808 -0.116765 6 6 0 -3.020764 -0.352937 -0.646825 7 1 0 -3.448309 1.746310 -1.058221 8 1 0 -1.395808 2.593410 0.072149 9 1 0 -2.352626 -2.317058 -0.148619 10 1 0 -3.948641 -0.663066 -1.122474 11 6 0 0.459184 1.110188 1.254578 12 1 0 1.053158 0.556957 1.970961 13 1 0 0.700271 2.164090 1.261590 14 6 0 0.051436 -1.731223 0.834104 15 1 0 0.915983 -1.522522 1.452990 16 1 0 -0.017899 -2.775113 0.554384 17 16 0 2.116868 0.280434 -0.433262 18 8 0 1.444141 -0.970336 -0.655148 19 8 0 3.367033 0.558877 0.185904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350947 0.000000 3 C 2.462006 1.466771 0.000000 4 C 2.855450 2.507181 1.471566 0.000000 5 C 2.432172 2.827954 2.514173 1.464126 0.000000 6 C 1.452790 2.439446 2.868592 2.460506 1.350989 7 H 1.090081 2.135240 3.463068 3.944226 3.391846 8 H 2.132531 1.089335 2.185813 3.480441 3.917226 9 H 3.436731 3.918480 3.485807 2.184106 1.090694 10 H 2.182817 3.396832 3.954669 3.461171 2.136684 11 C 3.687078 2.452488 1.358785 2.477849 3.776623 12 H 4.599888 3.447927 2.157069 2.799847 4.230851 13 H 4.051304 2.705718 2.143703 3.471869 4.655704 14 C 4.198314 3.751361 2.465062 1.358654 2.451751 15 H 4.920240 4.216837 2.777124 2.163799 3.460482 16 H 4.843784 4.621874 3.459688 2.147670 2.713187 17 S 4.914765 3.961923 3.011705 3.364648 4.547440 18 O 4.647752 4.007602 2.955638 2.642037 3.649962 19 O 6.169208 5.079655 4.061496 4.509808 5.817445 6 7 8 9 10 6 C 0.000000 7 H 2.181486 0.000000 8 H 3.440693 2.491601 0.000000 9 H 2.133632 4.305677 5.007688 0.000000 10 H 1.087831 2.461616 4.306822 2.496266 0.000000 11 C 4.226832 4.584996 2.653126 4.649866 5.312600 12 H 4.927226 5.554611 3.708108 4.934770 6.006312 13 H 4.880941 4.771455 2.447985 5.602639 5.940451 14 C 3.678482 5.284160 4.623585 2.662417 4.579276 15 H 4.612497 6.003206 4.918536 3.725620 5.571018 16 H 4.040672 5.900125 5.563472 2.480923 4.766899 17 S 5.180930 5.788831 4.236058 5.177293 6.177022 18 O 4.507397 5.610588 4.614602 4.060256 5.421707 19 O 6.506058 7.028992 5.180436 6.410726 7.531539 11 12 13 14 15 11 C 0.000000 12 H 1.082624 0.000000 13 H 1.081149 1.791819 0.000000 14 C 2.901150 2.744387 3.972052 0.000000 15 H 2.679402 2.147404 3.697875 1.083521 0.000000 16 H 3.976612 3.775784 5.040996 1.082939 1.802391 17 S 2.507033 2.643527 2.903004 3.149443 2.872408 18 O 2.990948 3.062995 3.748580 2.176338 2.242344 19 O 3.146679 2.922405 3.293240 4.081410 3.456209 16 17 18 19 16 H 0.000000 17 S 3.856039 0.000000 18 O 2.618730 1.437435 0.000000 19 O 4.765399 1.422607 2.596800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733552 -1.112674 -0.522310 2 6 0 1.577592 -1.549396 0.023665 3 6 0 0.620548 -0.627321 0.644360 4 6 0 0.913502 0.811361 0.544976 5 6 0 2.198454 1.208975 -0.033355 6 6 0 3.064094 0.301942 -0.536477 7 1 0 3.453659 -1.801405 -0.964320 8 1 0 1.325345 -2.608825 0.048808 9 1 0 2.426323 2.275596 -0.036151 10 1 0 4.022498 0.593582 -0.960488 11 6 0 -0.544384 -1.093640 1.165682 12 1 0 -1.157614 -0.535854 1.862029 13 1 0 -0.814360 -2.140266 1.141854 14 6 0 -0.038525 1.741715 0.817054 15 1 0 -0.937992 1.547266 1.389037 16 1 0 0.073170 2.787748 0.559963 17 16 0 -2.093262 -0.189241 -0.585961 18 8 0 -1.376318 1.045516 -0.752043 19 8 0 -3.379659 -0.442486 -0.033821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0491647 0.6575696 0.5752513 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5555130525 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.010021 0.007626 0.012668 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.304594734615E-02 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 0.9999 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 -0.000048051 0.000225211 -0.000086987 2 6 -0.000581362 0.000040006 0.000398040 3 6 0.001556166 0.000016254 -0.000681429 4 6 0.000964037 -0.000075938 -0.001068851 5 6 -0.000479764 -0.000051036 -0.000557909 6 6 -0.000007072 -0.000189748 0.000353887 7 1 0.000061504 -0.000097474 0.000004703 8 1 0.000052492 -0.000077891 -0.000102611 9 1 0.000157021 0.000103111 -0.000176596 10 1 0.000056690 0.000043430 -0.000066062 11 6 -0.000134004 0.001990531 0.003371404 12 1 0.000903837 -0.000870406 -0.002117522 13 1 -0.000586709 0.000124819 0.000513721 14 6 -0.004891961 -0.002273568 0.005840150 15 1 -0.000547218 -0.000321548 -0.000762597 16 1 -0.000686382 0.000167986 0.000058533 17 16 -0.001383786 -0.000298088 -0.002778314 18 8 0.007161155 0.001339538 -0.002377318 19 8 -0.001566591 0.000204812 0.000235756 ------------------------------------------------------------------- Cartesian Forces: Max 0.007161155 RMS 0.001696553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005246553 RMS 0.001172278 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- 0.00214 0.00322 0.00361 0.00797 0.00933 Eigenvalues --- 0.01030 0.01359 0.01687 0.01888 0.02053 Eigenvalues --- 0.02251 0.02323 0.02675 0.02821 0.03049 Eigenvalues --- 0.03288 0.03930 0.05816 0.07032 0.07847 Eigenvalues --- 0.08554 0.09374 0.10368 0.10576 0.10936 Eigenvalues --- 0.11146 0.11174 0.13003 0.14675 0.14871 Eigenvalues --- 0.16334 0.16483 0.20876 0.25562 0.26223 Eigenvalues --- 0.26450 0.26805 0.27388 0.27576 0.28031 Eigenvalues --- 0.28052 0.37796 0.39249 0.40370 0.43059 Eigenvalues --- 0.50386 0.55116 0.65602 0.71139 0.72330 Eigenvalues --- 0.75545 Eigenvectors required to have negative eigenvalues: D37 D38 D35 D36 R18 1 0.65727 0.53623 -0.33650 -0.32275 -0.11832 A29 R17 D30 D27 D16 1 0.10742 0.07837 0.06553 0.06016 0.04856 RFO step: Lambda0=3.501445183D-03 Lambda=-7.51696038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.11359211 RMS(Int)= 0.06559635 Iteration 2 RMS(Cart)= 0.03770682 RMS(Int)= 0.03531014 Iteration 3 RMS(Cart)= 0.03985330 RMS(Int)= 0.00586472 Iteration 4 RMS(Cart)= 0.00770064 RMS(Int)= 0.00070153 Iteration 5 RMS(Cart)= 0.00014293 RMS(Int)= 0.00068867 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00068867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55292 0.00010 0.00000 -0.00343 -0.00345 2.54947 R2 2.74538 0.00017 0.00000 0.00563 0.00558 2.75096 R3 2.05996 -0.00010 0.00000 -0.00122 -0.00122 2.05874 R4 2.77180 0.00026 0.00000 0.00672 0.00675 2.77854 R5 2.05854 -0.00007 0.00000 -0.00004 -0.00004 2.05850 R6 2.78086 0.00148 0.00000 0.01684 0.01688 2.79774 R7 2.56773 0.00136 0.00000 -0.01484 -0.01484 2.55289 R8 2.76680 0.00034 0.00000 0.00652 0.00654 2.77333 R9 2.56748 -0.00052 0.00000 -0.01420 -0.01420 2.55328 R10 2.55300 -0.00019 0.00000 -0.00367 -0.00370 2.54930 R11 2.06111 -0.00012 0.00000 -0.00079 -0.00079 2.06032 R12 2.05570 -0.00003 0.00000 0.00006 0.00006 2.05577 R13 2.04586 -0.00046 0.00000 -0.00534 -0.00534 2.04052 R14 2.04307 -0.00001 0.00000 -0.00159 -0.00159 2.04148 R15 2.04756 -0.00143 0.00000 0.00044 0.00121 2.04877 R16 2.04646 -0.00013 0.00000 -0.00287 -0.00287 2.04359 R17 4.11268 0.00509 0.00000 0.19271 0.19233 4.30502 R18 4.23742 0.00160 0.00000 0.19416 0.19417 4.43159 R19 2.71636 -0.00185 0.00000 -0.02578 -0.02578 2.69058 R20 2.68834 -0.00123 0.00000 -0.00882 -0.00882 2.67951 A1 2.10994 0.00020 0.00000 -0.00001 -0.00007 2.10987 A2 2.12337 -0.00006 0.00000 0.00209 0.00212 2.12549 A3 2.04987 -0.00014 0.00000 -0.00208 -0.00205 2.04782 A4 2.12481 0.00020 0.00000 0.00268 0.00268 2.12749 A5 2.11983 -0.00010 0.00000 0.00052 0.00049 2.12032 A6 2.03815 -0.00010 0.00000 -0.00291 -0.00294 2.03521 A7 2.04443 -0.00060 0.00000 -0.00487 -0.00501 2.03942 A8 2.10135 -0.00021 0.00000 -0.00080 -0.00106 2.10029 A9 2.13188 0.00089 0.00000 0.00946 0.00921 2.14109 A10 2.05657 0.00025 0.00000 -0.00323 -0.00346 2.05311 A11 2.11348 -0.00083 0.00000 0.00451 0.00421 2.11769 A12 2.10378 0.00071 0.00000 0.00429 0.00399 2.10777 A13 2.12599 -0.00015 0.00000 0.00055 0.00053 2.12652 A14 2.03750 0.00004 0.00000 -0.00311 -0.00310 2.03440 A15 2.11969 0.00011 0.00000 0.00255 0.00256 2.12226 A16 2.09940 0.00013 0.00000 0.00214 0.00205 2.10145 A17 2.05477 -0.00011 0.00000 -0.00302 -0.00298 2.05179 A18 2.12901 -0.00002 0.00000 0.00087 0.00090 2.12992 A19 2.15986 -0.00010 0.00000 0.00904 0.00717 2.16703 A20 2.13869 -0.00008 0.00000 0.01142 0.00955 2.14824 A21 1.95142 0.00046 0.00000 0.00672 0.00483 1.95624 A22 2.17064 -0.00105 0.00000 -0.00537 -0.00584 2.16480 A23 2.14315 0.00153 0.00000 0.01653 0.01618 2.15933 A24 1.63814 0.00143 0.00000 -0.00982 -0.00942 1.62872 A25 1.96523 -0.00044 0.00000 -0.00801 -0.00778 1.95745 A26 1.77341 -0.00111 0.00000 -0.03742 -0.03725 1.73617 A27 2.27676 0.00100 0.00000 0.02152 0.02152 2.29828 A28 2.09218 -0.00060 0.00000 0.02013 0.01655 2.10873 A29 1.75116 0.00126 0.00000 -0.02704 -0.02325 1.72791 D1 -0.01944 0.00024 0.00000 0.01220 0.01214 -0.00729 D2 -3.13005 0.00008 0.00000 0.00087 0.00080 -3.12924 D3 3.11848 0.00017 0.00000 0.01240 0.01236 3.13084 D4 0.00787 0.00001 0.00000 0.00106 0.00102 0.00889 D5 -0.03154 0.00004 0.00000 -0.01407 -0.01410 -0.04564 D6 3.10812 -0.00007 0.00000 -0.01981 -0.01981 3.08830 D7 3.11358 0.00011 0.00000 -0.01427 -0.01432 3.09926 D8 -0.02995 0.00001 0.00000 -0.02000 -0.02003 -0.04998 D9 0.09125 -0.00042 0.00000 0.01097 0.01102 0.10227 D10 3.12247 0.00044 0.00000 0.04925 0.04913 -3.11158 D11 -3.07995 -0.00027 0.00000 0.02185 0.02189 -3.05806 D12 -0.04872 0.00059 0.00000 0.06014 0.06000 0.01128 D13 -0.11209 0.00026 0.00000 -0.03176 -0.03171 -0.14381 D14 2.88371 0.00131 0.00000 0.01175 0.01173 2.89544 D15 -3.14124 -0.00053 0.00000 -0.07004 -0.07007 3.07187 D16 -0.14544 0.00051 0.00000 -0.02653 -0.02662 -0.17206 D17 2.83877 0.00159 0.00000 0.13042 0.13046 2.96923 D18 -0.00610 0.00029 0.00000 0.01062 0.01041 0.00431 D19 -0.41885 0.00239 0.00000 0.16970 0.16990 -0.24895 D20 3.01946 0.00110 0.00000 0.04990 0.04985 3.06931 D21 0.06753 0.00005 0.00000 0.03182 0.03179 0.09932 D22 -3.07081 0.00007 0.00000 0.03388 0.03384 -3.03697 D23 -2.92912 -0.00086 0.00000 -0.01146 -0.01142 -2.94054 D24 0.21572 -0.00083 0.00000 -0.00939 -0.00937 0.20636 D25 0.33344 -0.00201 0.00000 -0.10286 -0.10311 0.23033 D26 -2.91342 -0.00156 0.00000 -0.06357 -0.06352 -2.97694 D27 -1.05530 -0.00153 0.00000 -0.11162 -0.11161 -1.16691 D28 -2.95786 -0.00098 0.00000 -0.05880 -0.05893 -3.01679 D29 0.07846 -0.00053 0.00000 -0.01951 -0.01933 0.05912 D30 1.93658 -0.00050 0.00000 -0.06757 -0.06743 1.86915 D31 0.00559 -0.00019 0.00000 -0.00896 -0.00896 -0.00337 D32 -3.13398 -0.00009 0.00000 -0.00297 -0.00298 -3.13696 D33 -3.13940 -0.00022 0.00000 -0.01113 -0.01113 3.13266 D34 0.00421 -0.00011 0.00000 -0.00514 -0.00515 -0.00094 D35 1.27874 -0.00525 0.00000 0.18848 0.18852 1.46726 D36 -2.82953 -0.00347 0.00000 0.19448 0.19510 -2.63443 D37 1.58569 -0.00053 0.00000 -0.66625 -0.66702 0.91867 D38 1.20129 -0.00140 0.00000 -0.58364 -0.58287 0.61842 Item Value Threshold Converged? Maximum Force 0.005247 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.434051 0.001800 NO RMS Displacement 0.106141 0.001200 NO Predicted change in Energy=-9.545900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741636 1.071380 -0.591833 2 6 0 -1.642307 1.544859 0.030602 3 6 0 -0.676716 0.652093 0.688257 4 6 0 -0.892249 -0.803382 0.523884 5 6 0 -2.139220 -1.238894 -0.115802 6 6 0 -3.013090 -0.357845 -0.644943 7 1 0 -3.460989 1.735263 -1.070021 8 1 0 -1.435511 2.612923 0.086053 9 1 0 -2.326876 -2.312680 -0.137470 10 1 0 -3.940296 -0.676883 -1.116064 11 6 0 0.395588 1.162458 1.332232 12 1 0 1.056360 0.585088 1.961507 13 1 0 0.593349 2.222340 1.400077 14 6 0 0.071655 -1.696383 0.838552 15 1 0 0.960958 -1.453505 1.409128 16 1 0 0.015486 -2.749565 0.599544 17 16 0 2.308092 0.115957 -0.662952 18 8 0 1.446538 -1.003575 -0.840593 19 8 0 3.264249 0.420346 0.338875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349123 0.000000 3 C 2.465427 1.470342 0.000000 4 C 2.860033 2.513991 1.480500 0.000000 5 C 2.434517 2.831543 2.522154 1.467586 0.000000 6 C 1.455744 2.440429 2.873333 2.462241 1.349032 7 H 1.089437 2.134298 3.466551 3.947617 3.391639 8 H 2.131162 1.089312 2.187070 3.486828 3.920771 9 H 3.439525 3.921415 3.492096 2.184840 1.090276 10 H 2.183581 3.395841 3.958877 3.463527 2.135475 11 C 3.681372 2.448160 1.350930 2.485252 3.780019 12 H 4.602260 3.454324 2.151559 2.791359 4.225382 13 H 4.051486 2.707877 2.141361 3.482773 4.663150 14 C 4.197752 3.754477 2.469410 1.351140 2.451134 15 H 4.907962 4.203273 2.763182 2.154226 3.461585 16 H 4.860115 4.638324 3.472505 2.148799 2.727014 17 S 5.139810 4.257749 3.319983 3.534960 4.681194 18 O 4.680611 4.098104 3.096259 2.715105 3.665836 19 O 6.112341 5.043198 3.963203 4.336843 5.670740 6 7 8 9 10 6 C 0.000000 7 H 2.182294 0.000000 8 H 3.442176 2.491858 0.000000 9 H 2.133027 4.306009 5.010596 0.000000 10 H 1.087865 2.459737 4.306026 2.497319 0.000000 11 C 4.223699 4.579531 2.647590 4.652786 5.308222 12 H 4.923731 5.560531 3.720062 4.924332 6.002548 13 H 4.883223 4.772450 2.448568 5.608759 5.940572 14 C 3.675337 5.281896 4.626870 2.661840 4.577734 15 H 4.605729 5.988993 4.901982 3.733630 5.567946 16 H 4.054793 5.914982 5.579010 2.494136 4.784091 17 S 5.342265 6.005843 4.561843 5.259025 6.314765 18 O 4.510380 5.624739 4.716347 4.055464 5.403757 19 O 6.401443 6.995914 5.192211 6.241556 7.431435 11 12 13 14 15 11 C 0.000000 12 H 1.079797 0.000000 13 H 1.080306 1.791697 0.000000 14 C 2.919183 2.726863 3.992977 0.000000 15 H 2.677465 2.114258 3.694192 1.084161 0.000000 16 H 3.998154 3.749437 5.068986 1.081422 1.796974 17 S 2.955266 2.945285 3.410760 3.246651 2.927712 18 O 3.243048 3.244665 4.019336 2.278117 2.345095 19 O 3.125173 2.744968 3.392203 3.863014 3.156250 16 17 18 19 16 H 0.000000 17 S 3.880871 0.000000 18 O 2.677758 1.423792 0.000000 19 O 4.546510 1.417937 2.592830 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796621 -0.970078 -0.652623 2 6 0 1.690594 -1.525456 -0.115600 3 6 0 0.696493 -0.726009 0.615533 4 6 0 0.893425 0.741312 0.623613 5 6 0 2.148018 1.262807 0.068774 6 6 0 3.047285 0.459144 -0.535654 7 1 0 3.536923 -1.565793 -1.185493 8 1 0 1.498971 -2.595371 -0.187455 9 1 0 2.319640 2.334301 0.174361 10 1 0 3.980126 0.841630 -0.944263 11 6 0 -0.382451 -1.320151 1.170410 12 1 0 -1.066358 -0.826920 1.844915 13 1 0 -0.565453 -2.383242 1.112021 14 6 0 -0.091069 1.580248 1.014172 15 1 0 -0.989487 1.262517 1.531179 16 1 0 -0.045546 2.654481 0.898306 17 16 0 -2.264171 -0.076455 -0.739026 18 8 0 -1.416009 1.066808 -0.766482 19 8 0 -3.238438 -0.505461 0.197619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292938 0.6328410 0.5664297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3624242317 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998641 -0.049785 -0.007803 -0.013291 Ang= -5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.404126442993E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 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 0.000713307 0.001029300 0.000207653 2 6 -0.001318188 0.000299481 -0.001003448 3 6 0.005289115 0.002654477 0.001575901 4 6 0.003016200 -0.002151024 -0.000032114 5 6 -0.000953204 0.000196668 -0.000421649 6 6 -0.000038763 -0.000953844 0.000539447 7 1 -0.000021184 -0.000104282 0.000169854 8 1 -0.000034172 -0.000097733 0.000087452 9 1 0.000300549 0.000070864 -0.000457087 10 1 0.000165875 0.000072267 -0.000142632 11 6 -0.008115727 0.000717187 0.003421742 12 1 0.001989323 -0.000629332 -0.002978635 13 1 0.000222693 -0.000711696 -0.000639174 14 6 -0.007020411 -0.002182439 0.008596153 15 1 -0.000698187 0.000086210 -0.001843206 16 1 -0.001478553 0.000444982 -0.000090717 17 16 -0.002439307 -0.001400085 0.002755424 18 8 0.010619001 0.003128162 -0.006328949 19 8 -0.000198365 -0.000469163 -0.003416016 ------------------------------------------------------------------- Cartesian Forces: Max 0.010619001 RMS 0.002886630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009602170 RMS 0.001862257 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.00356 0.00351 0.00429 0.00796 0.00965 Eigenvalues --- 0.01066 0.01393 0.01687 0.01888 0.02060 Eigenvalues --- 0.02251 0.02326 0.02676 0.02824 0.03049 Eigenvalues --- 0.03289 0.03960 0.05816 0.07035 0.07817 Eigenvalues --- 0.08555 0.09364 0.10368 0.10577 0.10936 Eigenvalues --- 0.11146 0.11175 0.12969 0.14673 0.14856 Eigenvalues --- 0.16334 0.16495 0.20873 0.25483 0.26223 Eigenvalues --- 0.26449 0.26804 0.27375 0.27569 0.28030 Eigenvalues --- 0.28051 0.37780 0.39250 0.40372 0.43041 Eigenvalues --- 0.50385 0.55113 0.65589 0.71134 0.72320 Eigenvalues --- 0.75541 Eigenvectors required to have negative eigenvalues: R17 D37 D38 D19 D25 1 0.47468 -0.43141 -0.33244 0.30338 -0.23610 R18 D17 D36 D35 D28 1 0.23035 0.22492 0.21992 0.20777 -0.16034 RFO step: Lambda0=5.977978784D-03 Lambda=-8.26477899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08855998 RMS(Int)= 0.06715011 Iteration 2 RMS(Cart)= 0.07363791 RMS(Int)= 0.02640655 Iteration 3 RMS(Cart)= 0.03315012 RMS(Int)= 0.00318803 Iteration 4 RMS(Cart)= 0.00200882 RMS(Int)= 0.00265938 Iteration 5 RMS(Cart)= 0.00000748 RMS(Int)= 0.00265937 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00265937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54947 -0.00105 0.00000 0.00022 0.00030 2.54977 R2 2.75096 0.00030 0.00000 -0.00186 -0.00173 2.74923 R3 2.05874 -0.00012 0.00000 0.00037 0.00037 2.05911 R4 2.77854 0.00107 0.00000 -0.00083 -0.00088 2.77766 R5 2.05850 -0.00010 0.00000 0.00028 0.00028 2.05878 R6 2.79774 0.00272 0.00000 -0.00358 -0.00371 2.79403 R7 2.55289 -0.00502 0.00000 0.00334 0.00334 2.55623 R8 2.77333 0.00085 0.00000 -0.00038 -0.00045 2.77288 R9 2.55328 -0.00068 0.00000 0.00279 0.00279 2.55607 R10 2.54930 -0.00052 0.00000 0.00044 0.00050 2.54980 R11 2.06032 -0.00011 0.00000 0.00033 0.00033 2.06065 R12 2.05577 -0.00010 0.00000 0.00004 0.00004 2.05581 R13 2.04052 -0.00018 0.00000 0.00183 0.00183 2.04235 R14 2.04148 -0.00070 0.00000 0.00085 0.00085 2.04234 R15 2.04877 -0.00096 0.00000 -0.00915 -0.00499 2.04378 R16 2.04359 -0.00034 0.00000 0.00091 0.00091 2.04450 R17 4.30502 0.00960 0.00000 -0.02736 -0.02851 4.27650 R18 4.43159 0.00047 0.00000 -0.16937 -0.17021 4.26138 R19 2.69058 -0.00315 0.00000 0.00608 0.00608 2.69665 R20 2.67951 -0.00265 0.00000 -0.00033 -0.00033 2.67918 A1 2.10987 -0.00003 0.00000 -0.00008 -0.00021 2.10965 A2 2.12549 0.00007 0.00000 -0.00061 -0.00055 2.12494 A3 2.04782 -0.00003 0.00000 0.00069 0.00075 2.04858 A4 2.12749 0.00038 0.00000 0.00106 0.00076 2.12825 A5 2.12032 -0.00016 0.00000 -0.00078 -0.00062 2.11970 A6 2.03521 -0.00022 0.00000 -0.00031 -0.00016 2.03505 A7 2.03942 -0.00005 0.00000 0.00402 0.00342 2.04284 A8 2.10029 -0.00129 0.00000 -0.00222 -0.00203 2.09826 A9 2.14109 0.00139 0.00000 -0.00320 -0.00300 2.13810 A10 2.05311 -0.00139 0.00000 0.00116 0.00059 2.05370 A11 2.11769 0.00452 0.00000 0.00400 0.00425 2.12195 A12 2.10777 -0.00303 0.00000 -0.00610 -0.00584 2.10193 A13 2.12652 0.00080 0.00000 0.00244 0.00209 2.12861 A14 2.03440 -0.00043 0.00000 -0.00010 0.00007 2.03447 A15 2.12226 -0.00037 0.00000 -0.00237 -0.00220 2.12005 A16 2.10145 0.00029 0.00000 -0.00017 -0.00031 2.10114 A17 2.05179 -0.00020 0.00000 0.00060 0.00067 2.05246 A18 2.12992 -0.00009 0.00000 -0.00044 -0.00036 2.12955 A19 2.16703 0.00021 0.00000 -0.00414 -0.00447 2.16255 A20 2.14824 0.00011 0.00000 -0.00340 -0.00374 2.14451 A21 1.95624 0.00016 0.00000 0.00073 0.00039 1.95663 A22 2.16480 0.00073 0.00000 0.00403 0.00271 2.16751 A23 2.15933 -0.00169 0.00000 -0.00813 -0.00858 2.15075 A24 1.62872 0.00628 0.00000 0.06626 0.06657 1.69529 A25 1.95745 0.00096 0.00000 0.00383 0.00559 1.96304 A26 1.73617 -0.00276 0.00000 0.00330 0.00299 1.73916 A27 2.29828 0.00303 0.00000 0.00322 0.00322 2.30150 A28 2.10873 0.00207 0.00000 0.02925 0.01678 2.12551 A29 1.72791 0.00249 0.00000 0.13147 0.14688 1.87478 D1 -0.00729 0.00021 0.00000 0.00079 0.00075 -0.00654 D2 -3.12924 0.00028 0.00000 0.00240 0.00235 -3.12689 D3 3.13084 0.00000 0.00000 -0.00179 -0.00181 3.12903 D4 0.00889 0.00007 0.00000 -0.00018 -0.00021 0.00868 D5 -0.04564 0.00001 0.00000 0.02279 0.02278 -0.02286 D6 3.08830 -0.00007 0.00000 0.02228 0.02229 3.11059 D7 3.09926 0.00021 0.00000 0.02527 0.02524 3.12450 D8 -0.04998 0.00013 0.00000 0.02476 0.02474 -0.02524 D9 0.10227 -0.00019 0.00000 -0.04779 -0.04783 0.05444 D10 -3.11158 0.00055 0.00000 -0.06901 -0.06907 3.10254 D11 -3.05806 -0.00026 0.00000 -0.04933 -0.04937 -3.10743 D12 0.01128 0.00048 0.00000 -0.07056 -0.07060 -0.05933 D13 -0.14381 0.00006 0.00000 0.07115 0.07114 -0.07267 D14 2.89544 0.00093 0.00000 0.06035 0.06032 2.95577 D15 3.07187 -0.00057 0.00000 0.09286 0.09284 -3.11847 D16 -0.17206 0.00030 0.00000 0.08206 0.08203 -0.09003 D17 2.96923 0.00270 0.00000 -0.05402 -0.05401 2.91522 D18 0.00431 -0.00094 0.00000 -0.00294 -0.00298 0.00133 D19 -0.24895 0.00341 0.00000 -0.07621 -0.07617 -0.32512 D20 3.06931 -0.00023 0.00000 -0.02513 -0.02514 3.04417 D21 0.09932 0.00023 0.00000 -0.05177 -0.05176 0.04756 D22 -3.03697 0.00006 0.00000 -0.04643 -0.04641 -3.08338 D23 -2.94054 -0.00109 0.00000 -0.04166 -0.04169 -2.98223 D24 0.20636 -0.00126 0.00000 -0.03631 -0.03634 0.17001 D25 0.23033 -0.00210 0.00000 0.03888 0.03884 0.26917 D26 -2.97694 -0.00214 0.00000 0.03343 0.03351 -2.94343 D27 -1.16691 -0.00149 0.00000 0.08212 0.08210 -1.08481 D28 -3.01679 -0.00109 0.00000 0.02819 0.02813 -2.98866 D29 0.05912 -0.00113 0.00000 0.02274 0.02279 0.08192 D30 1.86915 -0.00048 0.00000 0.07143 0.07139 1.94054 D31 -0.00337 -0.00031 0.00000 0.00426 0.00427 0.00090 D32 -3.13696 -0.00023 0.00000 0.00478 0.00478 -3.13218 D33 3.13266 -0.00014 0.00000 -0.00134 -0.00134 3.13132 D34 -0.00094 -0.00005 0.00000 -0.00082 -0.00083 -0.00177 D35 1.46726 -0.00003 0.00000 -0.44629 -0.44549 1.02177 D36 -2.63443 -0.00076 0.00000 -0.43786 -0.43568 -3.07011 D37 0.91867 0.00174 0.00000 0.66385 0.65408 1.57275 D38 0.61842 0.00207 0.00000 0.48730 0.49706 1.11548 Item Value Threshold Converged? Maximum Force 0.009602 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.689830 0.001800 NO RMS Displacement 0.134647 0.001200 NO Predicted change in Energy=-1.615568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728684 1.086747 -0.577531 2 6 0 -1.625788 1.535149 0.057384 3 6 0 -0.662717 0.618608 0.684268 4 6 0 -0.914939 -0.830072 0.530056 5 6 0 -2.148715 -1.238132 -0.151404 6 6 0 -3.006920 -0.337926 -0.674584 7 1 0 -3.446564 1.769484 -1.031209 8 1 0 -1.415223 2.600270 0.147378 9 1 0 -2.344376 -2.309510 -0.205729 10 1 0 -3.926116 -0.639132 -1.172429 11 6 0 0.454733 1.103286 1.272640 12 1 0 1.096139 0.521757 1.919540 13 1 0 0.687225 2.158051 1.310796 14 6 0 0.011414 -1.751514 0.879891 15 1 0 0.872756 -1.542416 1.499610 16 1 0 -0.065899 -2.798611 0.618895 17 16 0 2.146490 0.210773 -0.586501 18 8 0 1.611623 -1.112204 -0.587046 19 8 0 3.248945 0.785389 0.095008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349282 0.000000 3 C 2.465667 1.469877 0.000000 4 C 2.861926 2.514557 1.478537 0.000000 5 C 2.433724 2.829865 2.520719 1.467346 0.000000 6 C 1.454829 2.439613 2.873451 2.463686 1.349297 7 H 1.089635 2.134285 3.466581 3.950236 3.391788 8 H 2.131062 1.089458 2.186664 3.487689 3.919262 9 H 3.438094 3.920076 3.491983 2.184813 1.090451 10 H 2.183211 3.395799 3.959673 3.464405 2.135520 11 C 3.682058 2.447840 1.352697 2.483003 3.779958 12 H 4.602592 3.450141 2.151476 2.793303 4.232624 13 H 4.047457 2.703531 2.141206 3.479276 4.659898 14 C 4.205704 3.762858 2.471882 1.352616 2.448119 15 H 4.919084 4.218311 2.773533 2.154837 3.456549 16 H 4.859822 4.640046 3.469561 2.145672 2.714144 17 S 4.953255 4.049523 3.110117 3.420878 4.553836 18 O 4.865567 4.231383 3.128030 2.776875 3.787584 19 O 6.022887 4.932198 3.959311 4.487417 5.769756 6 7 8 9 10 6 C 0.000000 7 H 2.182120 0.000000 8 H 3.441238 2.491108 0.000000 9 H 2.132119 4.305163 5.009386 0.000000 10 H 1.087886 2.459949 4.305834 2.495309 0.000000 11 C 4.225140 4.579482 2.646490 4.654864 5.310953 12 H 4.929871 5.558767 3.710486 4.936597 6.010905 13 H 4.880404 4.766989 2.443233 5.607990 5.939155 14 C 3.677630 5.292196 4.637876 2.653239 4.577505 15 H 4.607581 6.002521 4.921913 3.721097 5.566407 16 H 4.046932 5.917705 5.584883 2.471980 4.772155 17 S 5.183286 5.823195 4.351330 5.163787 6.159724 18 O 4.683814 5.838379 4.845992 4.150769 5.588652 19 O 6.402339 6.860513 5.005097 6.399537 7.424093 11 12 13 14 15 11 C 0.000000 12 H 1.080766 0.000000 13 H 1.080758 1.793108 0.000000 14 C 2.915590 2.724934 3.990877 0.000000 15 H 2.688121 2.118266 3.709922 1.081520 0.000000 16 H 3.990394 3.750581 5.061069 1.081901 1.798544 17 S 2.667401 2.734993 3.085625 3.249527 3.007978 18 O 3.115321 3.036202 3.892413 2.263027 2.255026 19 O 3.048852 2.834253 3.150357 4.187305 3.610796 16 17 18 19 16 H 0.000000 17 S 3.924798 0.000000 18 O 2.666899 1.427007 0.000000 19 O 4.909960 1.417760 2.597475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725700 -1.126310 -0.554038 2 6 0 1.595603 -1.559548 0.042407 3 6 0 0.640583 -0.632155 0.665637 4 6 0 0.933911 0.812458 0.551081 5 6 0 2.194965 1.202969 -0.089505 6 6 0 3.042932 0.292354 -0.611362 7 1 0 3.437240 -1.817439 -1.004991 8 1 0 1.355435 -2.620497 0.102623 9 1 0 2.419479 2.269769 -0.114306 10 1 0 3.982123 0.580268 -1.078824 11 6 0 -0.503791 -1.100228 1.214367 12 1 0 -1.146501 -0.516561 1.858038 13 1 0 -0.764266 -2.149097 1.222460 14 6 0 0.022863 1.749948 0.898462 15 1 0 -0.859288 1.549852 1.491299 16 1 0 0.133818 2.800197 0.663567 17 16 0 -2.123451 -0.122344 -0.665918 18 8 0 -1.554869 1.185781 -0.622646 19 8 0 -3.257559 -0.682769 -0.025788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9225725 0.6543216 0.5703931 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9492219264 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 0.039781 0.001800 0.009772 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.594353123682E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189557 0.000328562 0.000140766 2 6 -0.000349495 -0.000007301 -0.000431670 3 6 0.002128219 0.000189701 -0.000917030 4 6 0.001531126 -0.000285963 -0.001371634 5 6 -0.000326731 0.000234467 -0.000108626 6 6 -0.000119379 -0.000317562 0.000327117 7 1 -0.000056908 -0.000029819 0.000042184 8 1 0.000061952 -0.000008089 -0.000006736 9 1 0.000263219 -0.000049060 -0.000359281 10 1 0.000066061 0.000035397 -0.000140445 11 6 -0.004579679 0.000771772 0.003581451 12 1 0.001698450 -0.000631228 -0.002219352 13 1 0.000219725 -0.000150487 -0.000047035 14 6 -0.006366671 -0.002128854 0.006435388 15 1 0.001011422 0.000256067 -0.000914251 16 1 -0.000915152 -0.000036709 0.000264554 17 16 -0.000886514 -0.000320734 0.001302357 18 8 0.005513328 0.002085129 -0.004189822 19 8 0.000917473 0.000064712 -0.001387936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006435388 RMS 0.001875351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006150681 RMS 0.001035528 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00444 0.00318 0.00357 0.00796 0.00979 Eigenvalues --- 0.01122 0.01570 0.01690 0.01890 0.02085 Eigenvalues --- 0.02254 0.02331 0.02686 0.02826 0.03050 Eigenvalues --- 0.03305 0.04170 0.05814 0.07037 0.07894 Eigenvalues --- 0.08574 0.09462 0.10370 0.10579 0.10936 Eigenvalues --- 0.11146 0.11175 0.13067 0.14675 0.14887 Eigenvalues --- 0.16405 0.16523 0.20949 0.25655 0.26227 Eigenvalues --- 0.26454 0.26808 0.27402 0.27581 0.28032 Eigenvalues --- 0.28058 0.37799 0.39259 0.40380 0.43082 Eigenvalues --- 0.50389 0.55134 0.65615 0.71146 0.72346 Eigenvalues --- 0.75546 Eigenvectors required to have negative eigenvalues: R17 D37 D19 D38 D25 1 -0.53356 0.37397 -0.33252 0.30464 0.26485 D17 R18 D28 D36 D27 1 -0.24749 -0.22722 0.17969 -0.14599 0.13709 RFO step: Lambda0=4.223189298D-03 Lambda=-4.46399083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08927114 RMS(Int)= 0.06203980 Iteration 2 RMS(Cart)= 0.06202367 RMS(Int)= 0.02861894 Iteration 3 RMS(Cart)= 0.03952064 RMS(Int)= 0.00329283 Iteration 4 RMS(Cart)= 0.00343988 RMS(Int)= 0.00153604 Iteration 5 RMS(Cart)= 0.00002067 RMS(Int)= 0.00153600 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54977 -0.00033 0.00000 0.00335 0.00340 2.55317 R2 2.74923 0.00004 0.00000 -0.00462 -0.00455 2.74468 R3 2.05911 0.00000 0.00000 0.00122 0.00122 2.06034 R4 2.77766 0.00031 0.00000 -0.00633 -0.00634 2.77132 R5 2.05878 0.00000 0.00000 0.00039 0.00039 2.05917 R6 2.79403 0.00031 0.00000 -0.01412 -0.01419 2.77984 R7 2.55623 -0.00163 0.00000 0.01470 0.01470 2.57093 R8 2.77288 0.00029 0.00000 -0.00524 -0.00528 2.76760 R9 2.55607 -0.00005 0.00000 0.01039 0.01039 2.56646 R10 2.54980 -0.00015 0.00000 0.00296 0.00298 2.55278 R11 2.06065 0.00002 0.00000 0.00078 0.00078 2.06143 R12 2.05581 0.00000 0.00000 0.00028 0.00028 2.05608 R13 2.04235 0.00002 0.00000 0.00406 0.00406 2.04641 R14 2.04234 -0.00010 0.00000 0.00317 0.00317 2.04550 R15 2.04378 0.00067 0.00000 0.00718 0.00963 2.05341 R16 2.04450 0.00004 0.00000 0.00208 0.00208 2.04658 R17 4.27650 0.00615 0.00000 -0.09180 -0.09258 4.18392 R18 4.26138 0.00090 0.00000 -0.15852 -0.15895 4.10243 R19 2.69665 -0.00023 0.00000 0.02389 0.02389 2.72054 R20 2.67918 0.00007 0.00000 0.01251 0.01251 2.69169 A1 2.10965 -0.00010 0.00000 0.00028 0.00020 2.10985 A2 2.12494 0.00010 0.00000 -0.00191 -0.00187 2.12307 A3 2.04858 0.00001 0.00000 0.00163 0.00167 2.05025 A4 2.12825 0.00013 0.00000 -0.00205 -0.00222 2.12603 A5 2.11970 -0.00002 0.00000 -0.00065 -0.00057 2.11913 A6 2.03505 -0.00011 0.00000 0.00266 0.00274 2.03779 A7 2.04284 0.00013 0.00000 0.00401 0.00365 2.04649 A8 2.09826 -0.00037 0.00000 0.00059 0.00067 2.09893 A9 2.13810 0.00030 0.00000 -0.00639 -0.00631 2.13179 A10 2.05370 -0.00052 0.00000 0.00377 0.00341 2.05711 A11 2.12195 0.00179 0.00000 -0.00483 -0.00470 2.11725 A12 2.10193 -0.00120 0.00000 -0.00046 -0.00033 2.10160 A13 2.12861 0.00034 0.00000 -0.00106 -0.00129 2.12732 A14 2.03447 -0.00023 0.00000 0.00221 0.00232 2.03679 A15 2.12005 -0.00011 0.00000 -0.00116 -0.00105 2.11901 A16 2.10114 0.00003 0.00000 -0.00166 -0.00178 2.09936 A17 2.05246 -0.00006 0.00000 0.00238 0.00244 2.05490 A18 2.12955 0.00003 0.00000 -0.00069 -0.00064 2.12892 A19 2.16255 0.00035 0.00000 -0.00436 -0.00557 2.15698 A20 2.14451 0.00025 0.00000 -0.00707 -0.00828 2.13623 A21 1.95663 -0.00015 0.00000 -0.00545 -0.00671 1.94991 A22 2.16751 0.00057 0.00000 0.00088 -0.00028 2.16723 A23 2.15075 -0.00105 0.00000 -0.00922 -0.00939 2.14135 A24 1.69529 0.00204 0.00000 -0.00444 -0.00413 1.69116 A25 1.96304 0.00054 0.00000 0.00793 0.00925 1.97228 A26 1.73916 -0.00060 0.00000 0.05210 0.05192 1.79108 A27 2.30150 0.00128 0.00000 -0.03503 -0.03503 2.26646 A28 2.12551 0.00195 0.00000 0.00499 -0.00039 2.12511 A29 1.87478 0.00169 0.00000 0.11829 0.12651 2.00130 D1 -0.00654 0.00013 0.00000 -0.00529 -0.00534 -0.01188 D2 -3.12689 0.00016 0.00000 -0.00269 -0.00270 -3.12959 D3 3.12903 0.00004 0.00000 -0.00433 -0.00440 3.12463 D4 0.00868 0.00007 0.00000 -0.00174 -0.00176 0.00692 D5 -0.02286 0.00003 0.00000 0.01918 0.01912 -0.00374 D6 3.11059 0.00001 0.00000 0.02241 0.02237 3.13296 D7 3.12450 0.00012 0.00000 0.01828 0.01822 -3.14046 D8 -0.02524 0.00010 0.00000 0.02151 0.02148 -0.00376 D9 0.05444 -0.00015 0.00000 -0.03215 -0.03211 0.02233 D10 3.10254 0.00051 0.00000 -0.05338 -0.05338 3.04916 D11 -3.10743 -0.00018 0.00000 -0.03466 -0.03466 3.14109 D12 -0.05933 0.00048 0.00000 -0.05589 -0.05593 -0.11526 D13 -0.07267 0.00004 0.00000 0.05502 0.05507 -0.01760 D14 2.95577 0.00067 0.00000 0.03975 0.03980 2.99557 D15 -3.11847 -0.00059 0.00000 0.07634 0.07635 -3.04211 D16 -0.09003 0.00003 0.00000 0.06108 0.06109 -0.02894 D17 2.91522 0.00209 0.00000 -0.08259 -0.08246 2.83276 D18 0.00133 -0.00049 0.00000 0.01540 0.01522 0.01655 D19 -0.32512 0.00277 0.00000 -0.10441 -0.10423 -0.42935 D20 3.04417 0.00019 0.00000 -0.00642 -0.00654 3.03763 D21 0.04756 0.00012 0.00000 -0.04437 -0.04435 0.00321 D22 -3.08338 -0.00002 0.00000 -0.04291 -0.04293 -3.12631 D23 -2.98223 -0.00070 0.00000 -0.02899 -0.02893 -3.01116 D24 0.17001 -0.00084 0.00000 -0.02753 -0.02751 0.14251 D25 0.26917 -0.00232 0.00000 0.03958 0.03960 0.30877 D26 -2.94343 -0.00118 0.00000 0.03221 0.03228 -2.91115 D27 -1.08481 -0.00081 0.00000 0.09056 0.09047 -0.99434 D28 -2.98866 -0.00162 0.00000 0.02415 0.02417 -2.96449 D29 0.08192 -0.00049 0.00000 0.01679 0.01686 0.09878 D30 1.94054 -0.00011 0.00000 0.07513 0.07504 2.01558 D31 0.00090 -0.00017 0.00000 0.00703 0.00700 0.00790 D32 -3.13218 -0.00015 0.00000 0.00364 0.00359 -3.12859 D33 3.13132 -0.00003 0.00000 0.00552 0.00553 3.13685 D34 -0.00177 -0.00001 0.00000 0.00214 0.00212 0.00036 D35 1.02177 0.00075 0.00000 -0.32591 -0.32500 0.69677 D36 -3.07011 0.00008 0.00000 -0.32258 -0.32113 2.89195 D37 1.57275 0.00154 0.00000 0.64690 0.64017 2.21292 D38 1.11548 0.00164 0.00000 0.53818 0.54491 1.66039 Item Value Threshold Converged? Maximum Force 0.006151 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.753404 0.001800 NO RMS Displacement 0.137408 0.001200 NO Predicted change in Energy=-3.119505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686663 1.095854 -0.577810 2 6 0 -1.585101 1.519791 0.079655 3 6 0 -0.641959 0.579835 0.694184 4 6 0 -0.926277 -0.855491 0.542765 5 6 0 -2.136162 -1.240325 -0.187296 6 6 0 -2.973926 -0.321265 -0.714877 7 1 0 -3.394208 1.797541 -1.020226 8 1 0 -1.366958 2.580906 0.197194 9 1 0 -2.336276 -2.309035 -0.275561 10 1 0 -3.879334 -0.605240 -1.247238 11 6 0 0.511381 1.034035 1.254899 12 1 0 1.105800 0.457507 1.952746 13 1 0 0.767520 2.085335 1.283593 14 6 0 -0.027708 -1.797588 0.929420 15 1 0 0.802890 -1.608376 1.603991 16 1 0 -0.113452 -2.839163 0.645405 17 16 0 1.929931 0.310663 -0.503401 18 8 0 1.654513 -1.091054 -0.324735 19 8 0 3.139374 1.036067 -0.303676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351082 0.000000 3 C 2.462734 1.466520 0.000000 4 C 2.856990 2.508084 1.471029 0.000000 5 C 2.431724 2.827220 2.514484 1.464550 0.000000 6 C 1.452423 2.439180 2.869756 2.461692 1.350875 7 H 1.090283 2.135357 3.463652 3.946163 3.391915 8 H 2.132518 1.089663 2.185613 3.481730 3.916798 9 H 3.436189 3.917953 3.486644 2.184158 1.090862 10 H 2.182732 3.397044 3.956529 3.462266 2.136694 11 C 3.686480 2.452019 1.360475 2.478770 3.776522 12 H 4.603691 3.446428 2.157221 2.800241 4.239425 13 H 4.046637 2.702616 2.144892 3.473648 4.653482 14 C 4.208775 3.761991 2.466735 1.358114 2.450137 15 H 4.924438 4.220371 2.775537 2.164037 3.461530 16 H 4.858191 4.635332 3.459949 2.146200 2.709433 17 S 4.683481 3.762631 2.849786 3.257653 4.363323 18 O 4.867486 4.180328 3.017259 2.732860 3.796101 19 O 5.832789 4.764620 3.937303 4.563329 5.746893 6 7 8 9 10 6 C 0.000000 7 H 2.181562 0.000000 8 H 3.440467 2.491087 0.000000 9 H 2.133267 4.305545 5.007454 0.000000 10 H 1.088033 2.461755 4.306964 2.495617 0.000000 11 C 4.226608 4.583968 2.653245 4.650546 5.312842 12 H 4.936280 5.557367 3.702069 4.946413 6.018380 13 H 4.876886 4.765542 2.445782 5.601339 5.936123 14 C 3.682857 5.297112 4.636911 2.653873 4.581982 15 H 4.614991 6.008529 4.923149 3.725319 5.573061 16 H 4.046293 5.919182 5.581157 2.463769 4.770155 17 S 4.948925 5.551970 4.063780 5.011512 5.927877 18 O 4.708209 5.858095 4.783826 4.172804 5.631207 19 O 6.275657 6.616720 4.790034 6.416638 7.269557 11 12 13 14 15 11 C 0.000000 12 H 1.082916 0.000000 13 H 1.082434 1.792211 0.000000 14 C 2.900799 2.723507 3.979311 0.000000 15 H 2.681264 2.116899 3.707750 1.086618 0.000000 16 H 3.970335 3.750167 5.043221 1.083003 1.809255 17 S 2.372165 2.594881 2.773808 3.214039 3.064968 18 O 2.884094 2.808211 3.669186 2.214037 2.170914 19 O 3.055407 3.092183 3.040737 4.424990 4.011413 16 17 18 19 16 H 0.000000 17 S 3.926394 0.000000 18 O 2.668849 1.439649 0.000000 19 O 5.147722 1.424379 2.594206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599505 -1.271346 -0.431375 2 6 0 1.456997 -1.561092 0.229038 3 6 0 0.566387 -0.509709 0.731121 4 6 0 0.951185 0.884379 0.462094 5 6 0 2.200719 1.121614 -0.264055 6 6 0 2.985675 0.105742 -0.684424 7 1 0 3.267455 -2.054977 -0.789820 8 1 0 1.164464 -2.590693 0.433271 9 1 0 2.475124 2.162580 -0.440326 10 1 0 3.920164 0.280542 -1.213564 11 6 0 -0.627633 -0.834807 1.296381 12 1 0 -1.197068 -0.160070 1.923423 13 1 0 -0.955380 -1.860131 1.410199 14 6 0 0.110347 1.914493 0.738372 15 1 0 -0.746294 1.841711 1.402908 16 1 0 0.273266 2.918444 0.366304 17 16 0 -1.953370 -0.180427 -0.558713 18 8 0 -1.587224 1.210486 -0.496371 19 8 0 -3.213639 -0.803764 -0.330617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9030396 0.6960286 0.5944059 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1608637438 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 0.049878 0.004593 0.010991 Ang= 5.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.355959315368E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9999 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 -0.000298171 -0.000116518 -0.000076524 2 6 0.000183345 -0.000221931 0.000407195 3 6 -0.003543585 -0.000628580 -0.000677623 4 6 0.000925420 0.000003800 -0.001234605 5 6 -0.000087021 0.000038176 0.000161144 6 6 -0.000155704 0.000140670 0.000136249 7 1 0.000034879 -0.000056831 -0.000017246 8 1 0.000067549 -0.000030950 -0.000121845 9 1 0.000138700 0.000049189 -0.000188959 10 1 0.000078009 0.000045906 -0.000049841 11 6 -0.001584435 0.004108567 0.004256177 12 1 0.001164604 -0.001369352 -0.000986494 13 1 -0.000780838 0.001038058 0.001147917 14 6 -0.002923505 -0.001275556 0.005739597 15 1 -0.000628162 -0.000405328 -0.001091961 16 1 -0.000148287 0.000137792 0.000420692 17 16 0.007570941 -0.002732797 -0.004534868 18 8 0.001928341 0.000669413 -0.004552316 19 8 -0.001942082 0.000606272 0.001263311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007570941 RMS 0.001974037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018151363 RMS 0.003647215 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.00490 0.00234 0.00391 0.00796 0.00978 Eigenvalues --- 0.01136 0.01638 0.01775 0.01984 0.02083 Eigenvalues --- 0.02254 0.02332 0.02773 0.02828 0.03050 Eigenvalues --- 0.03329 0.04190 0.05963 0.07094 0.07891 Eigenvalues --- 0.08577 0.09456 0.10371 0.10581 0.10937 Eigenvalues --- 0.11146 0.11175 0.13330 0.14677 0.14907 Eigenvalues --- 0.16465 0.16555 0.21199 0.25661 0.26229 Eigenvalues --- 0.26458 0.26813 0.27403 0.27586 0.28033 Eigenvalues --- 0.28067 0.37806 0.39261 0.40422 0.43105 Eigenvalues --- 0.50396 0.55144 0.65626 0.71159 0.72349 Eigenvalues --- 0.75594 Eigenvectors required to have negative eigenvalues: D37 D35 D38 D36 R17 1 -0.44617 0.38409 -0.37289 0.36090 -0.26720 A29 D19 D25 D17 D14 1 -0.23752 -0.20403 0.15931 -0.15553 -0.15271 RFO step: Lambda0=7.023678784D-03 Lambda=-1.17144881D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08291092 RMS(Int)= 0.05813346 Iteration 2 RMS(Cart)= 0.08461544 RMS(Int)= 0.02205644 Iteration 3 RMS(Cart)= 0.02604493 RMS(Int)= 0.00231701 Iteration 4 RMS(Cart)= 0.00193398 RMS(Int)= 0.00177010 Iteration 5 RMS(Cart)= 0.00000786 RMS(Int)= 0.00177009 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00177009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55317 -0.00042 0.00000 -0.00261 -0.00248 2.55070 R2 2.74468 -0.00111 0.00000 0.00322 0.00345 2.74813 R3 2.06034 -0.00005 0.00000 -0.00087 -0.00087 2.05947 R4 2.77132 -0.00002 0.00000 0.00476 0.00467 2.77599 R5 2.05917 -0.00003 0.00000 -0.00038 -0.00038 2.05879 R6 2.77984 0.00325 0.00000 0.01103 0.01080 2.79064 R7 2.57093 0.00206 0.00000 -0.01067 -0.01067 2.56025 R8 2.76760 0.00061 0.00000 0.00498 0.00486 2.77246 R9 2.56646 0.00385 0.00000 -0.00789 -0.00789 2.55857 R10 2.55278 -0.00025 0.00000 -0.00242 -0.00232 2.55046 R11 2.06143 -0.00006 0.00000 -0.00062 -0.00062 2.06080 R12 2.05608 -0.00005 0.00000 -0.00019 -0.00019 2.05589 R13 2.04641 0.00073 0.00000 -0.00238 -0.00238 2.04403 R14 2.04550 0.00085 0.00000 -0.00231 -0.00231 2.04320 R15 2.05341 -0.00122 0.00000 -0.01205 -0.00916 2.04425 R16 2.04658 -0.00023 0.00000 -0.00160 -0.00160 2.04498 R17 4.18392 0.00966 0.00000 0.10769 0.10680 4.29072 R18 4.10243 0.00004 0.00000 0.14544 0.14495 4.24738 R19 2.72054 -0.00059 0.00000 -0.01827 -0.01827 2.70227 R20 2.69169 -0.00116 0.00000 -0.00861 -0.00861 2.68308 A1 2.10985 -0.00032 0.00000 -0.00017 -0.00037 2.10948 A2 2.12307 0.00019 0.00000 0.00132 0.00142 2.12449 A3 2.05025 0.00013 0.00000 -0.00116 -0.00106 2.04919 A4 2.12603 0.00095 0.00000 0.00197 0.00145 2.12748 A5 2.11913 -0.00050 0.00000 -0.00004 0.00022 2.11935 A6 2.03779 -0.00046 0.00000 -0.00199 -0.00174 2.03605 A7 2.04649 -0.00006 0.00000 -0.00272 -0.00365 2.04284 A8 2.09893 -0.00357 0.00000 -0.00153 -0.00110 2.09783 A9 2.13179 0.00384 0.00000 0.00569 0.00611 2.13789 A10 2.05711 -0.00222 0.00000 -0.00308 -0.00400 2.05311 A11 2.11725 0.00999 0.00000 0.00572 0.00619 2.12344 A12 2.10160 -0.00747 0.00000 -0.00253 -0.00207 2.09952 A13 2.12732 0.00161 0.00000 0.00153 0.00094 2.12826 A14 2.03679 -0.00081 0.00000 -0.00201 -0.00172 2.03507 A15 2.11901 -0.00080 0.00000 0.00053 0.00082 2.11983 A16 2.09936 0.00004 0.00000 0.00124 0.00101 2.10037 A17 2.05490 -0.00006 0.00000 -0.00173 -0.00161 2.05329 A18 2.12892 0.00002 0.00000 0.00047 0.00059 2.12951 A19 2.15698 -0.00022 0.00000 0.00333 0.00292 2.15990 A20 2.13623 -0.00025 0.00000 0.00627 0.00586 2.14208 A21 1.94991 0.00050 0.00000 0.00450 0.00407 1.95399 A22 2.16723 -0.00010 0.00000 0.00242 0.00210 2.16933 A23 2.14135 -0.00242 0.00000 0.00500 0.00492 2.14628 A24 1.69116 0.01815 0.00000 -0.00971 -0.00951 1.68165 A25 1.97228 0.00223 0.00000 -0.00758 -0.00718 1.96510 A26 1.79108 -0.01189 0.00000 -0.01398 -0.01402 1.77706 A27 2.26646 0.00283 0.00000 0.02306 0.02306 2.28953 A28 2.12511 0.00912 0.00000 -0.01078 -0.01747 2.10764 A29 2.00130 0.00548 0.00000 -0.16597 -0.15744 1.84385 D1 -0.01188 0.00075 0.00000 0.00015 0.00011 -0.01177 D2 -3.12959 0.00104 0.00000 0.00331 0.00332 -3.12627 D3 3.12463 0.00006 0.00000 -0.00132 -0.00139 3.12324 D4 0.00692 0.00035 0.00000 0.00184 0.00182 0.00874 D5 -0.00374 -0.00033 0.00000 -0.02802 -0.02810 -0.03185 D6 3.13296 -0.00063 0.00000 -0.02969 -0.02976 3.10320 D7 -3.14046 0.00033 0.00000 -0.02661 -0.02667 3.11605 D8 -0.00376 0.00004 0.00000 -0.02828 -0.02832 -0.03208 D9 0.02233 0.00002 0.00000 0.05972 0.05976 0.08209 D10 3.04916 0.00225 0.00000 0.07389 0.07394 3.12309 D11 3.14109 -0.00025 0.00000 0.05673 0.05672 -3.08537 D12 -0.11526 0.00197 0.00000 0.07090 0.07089 -0.04437 D13 -0.01760 -0.00113 0.00000 -0.09081 -0.09071 -0.10830 D14 2.99557 0.00095 0.00000 -0.08997 -0.08987 2.90570 D15 -3.04211 -0.00287 0.00000 -0.10474 -0.10470 3.13637 D16 -0.02894 -0.00079 0.00000 -0.10390 -0.10387 -0.13281 D17 2.83276 0.00053 0.00000 0.03679 0.03684 2.86960 D18 0.01655 0.00031 0.00000 -0.01980 -0.01984 -0.00329 D19 -0.42935 0.00257 0.00000 0.05108 0.05112 -0.37823 D20 3.03763 0.00235 0.00000 -0.00551 -0.00556 3.03207 D21 0.00321 0.00160 0.00000 0.06779 0.06782 0.07103 D22 -3.12631 0.00118 0.00000 0.06317 0.06316 -3.06315 D23 -3.01116 -0.00180 0.00000 0.06632 0.06636 -2.94480 D24 0.14251 -0.00222 0.00000 0.06171 0.06170 0.20420 D25 0.30877 -0.00152 0.00000 -0.01776 -0.01780 0.29097 D26 -2.91115 -0.00631 0.00000 -0.02074 -0.02066 -2.93181 D27 -0.99434 -0.00878 0.00000 -0.04334 -0.04322 -1.03756 D28 -2.96449 0.00103 0.00000 -0.01691 -0.01706 -2.98155 D29 0.09878 -0.00375 0.00000 -0.01989 -0.01992 0.07885 D30 2.01558 -0.00622 0.00000 -0.04250 -0.04248 1.97310 D31 0.00790 -0.00088 0.00000 -0.00772 -0.00778 0.00012 D32 -3.12859 -0.00057 0.00000 -0.00597 -0.00604 -3.13464 D33 3.13685 -0.00044 0.00000 -0.00290 -0.00290 3.13394 D34 0.00036 -0.00013 0.00000 -0.00115 -0.00117 -0.00082 D35 0.69677 0.00104 0.00000 0.37020 0.37041 1.06718 D36 2.89195 0.00135 0.00000 0.36768 0.36814 -3.02310 D37 2.21292 -0.00185 0.00000 -0.57290 -0.58129 1.63163 D38 1.66039 -0.00189 0.00000 -0.48052 -0.47213 1.18825 Item Value Threshold Converged? Maximum Force 0.018151 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.834959 0.001800 NO RMS Displacement 0.151781 0.001200 NO Predicted change in Energy=-2.558468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722569 1.079252 -0.584903 2 6 0 -1.608192 1.524491 0.033000 3 6 0 -0.658742 0.607161 0.677198 4 6 0 -0.917475 -0.839274 0.530049 5 6 0 -2.167547 -1.244021 -0.122594 6 6 0 -3.022171 -0.342312 -0.649931 7 1 0 -3.433676 1.763513 -1.047317 8 1 0 -1.381890 2.588118 0.099448 9 1 0 -2.377423 -2.313677 -0.154940 10 1 0 -3.952491 -0.640744 -1.128511 11 6 0 0.460248 1.089821 1.269194 12 1 0 1.068105 0.520753 1.959592 13 1 0 0.701607 2.143507 1.291868 14 6 0 0.020046 -1.764480 0.843407 15 1 0 0.895160 -1.565135 1.447282 16 1 0 -0.068655 -2.808226 0.571769 17 16 0 2.129366 0.287178 -0.521424 18 8 0 1.593031 -1.034566 -0.622321 19 8 0 3.286650 0.778637 0.138165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349770 0.000000 3 C 2.464783 1.468993 0.000000 4 C 2.860459 2.512277 1.476743 0.000000 5 C 2.432978 2.828736 2.518539 1.467121 0.000000 6 C 1.454247 2.439403 2.872032 2.463548 1.349647 7 H 1.089822 2.134622 3.465742 3.948905 3.391675 8 H 2.131298 1.089463 2.186533 3.485414 3.918143 9 H 3.437436 3.919001 3.489644 2.185068 1.090531 10 H 2.183255 3.396040 3.958110 3.464327 2.135846 11 C 3.683492 2.448583 1.354827 2.483115 3.780105 12 H 4.599521 3.447001 2.152673 2.799249 4.233128 13 H 4.047207 2.702424 2.142130 3.478329 4.659194 14 C 4.201050 3.758357 2.472460 1.353937 2.447366 15 H 4.920419 4.220516 2.779660 2.157275 3.456558 16 H 4.847024 4.629567 3.467592 2.144530 2.708177 17 S 4.916572 3.975885 3.051660 3.414341 4.578984 18 O 4.805625 4.150427 3.074817 2.769248 3.799414 19 O 6.060026 4.952457 3.985734 4.521711 5.823007 6 7 8 9 10 6 C 0.000000 7 H 2.182143 0.000000 8 H 3.440858 2.490957 0.000000 9 H 2.132369 4.305286 5.008332 0.000000 10 H 1.087932 2.460937 4.305974 2.495473 0.000000 11 C 4.226261 4.580691 2.647012 4.654495 5.311883 12 H 4.927966 5.554457 3.706294 4.937297 6.007648 13 H 4.880204 4.766209 2.441415 5.607153 5.938931 14 C 3.675283 5.286754 4.632926 2.654463 4.575182 15 H 4.608587 6.003477 4.924543 3.719842 5.566770 16 H 4.036898 5.903017 5.573886 2.470444 4.761629 17 S 5.191445 5.779582 4.243669 5.216311 6.182117 18 O 4.666912 5.768679 4.742884 4.197508 5.582485 19 O 6.455915 6.894790 5.007094 6.459879 7.484936 11 12 13 14 15 11 C 0.000000 12 H 1.081655 0.000000 13 H 1.081213 1.792625 0.000000 14 C 2.919264 2.750743 3.992243 0.000000 15 H 2.696229 2.154832 3.716939 1.081770 0.000000 16 H 3.995111 3.781584 5.062757 1.082156 1.800205 17 S 2.576140 2.708555 2.961837 3.243654 2.971554 18 O 3.061706 3.059548 3.815613 2.270554 2.247617 19 O 3.060165 2.882020 3.142666 4.199466 3.595314 16 17 18 19 16 H 0.000000 17 S 3.950683 0.000000 18 O 2.707937 1.429980 0.000000 19 O 4.930687 1.419822 2.595070 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703403 -1.161497 -0.532209 2 6 0 1.550434 -1.560976 0.044816 3 6 0 0.620652 -0.606591 0.663359 4 6 0 0.947019 0.827930 0.535276 5 6 0 2.234885 1.181209 -0.072209 6 6 0 3.066717 0.245922 -0.577026 7 1 0 3.399223 -1.873627 -0.975399 8 1 0 1.275864 -2.614026 0.096060 9 1 0 2.492165 2.240809 -0.089879 10 1 0 4.024802 0.506013 -1.022023 11 6 0 -0.537678 -1.043106 1.214069 12 1 0 -1.143131 -0.451869 1.887750 13 1 0 -0.825370 -2.085318 1.221132 14 6 0 0.040670 1.791532 0.823629 15 1 0 -0.862206 1.627304 1.396404 16 1 0 0.183916 2.831910 0.562563 17 16 0 -2.108762 -0.157996 -0.625707 18 8 0 -1.512214 1.139532 -0.699151 19 8 0 -3.307996 -0.602006 -0.008789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9659663 0.6546884 0.5703930 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2981361073 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 -0.036158 -0.002783 -0.005022 Ang= -4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.553221470676E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155539 0.000341198 0.000120099 2 6 -0.000453818 -0.000001214 -0.000258542 3 6 0.002160351 -0.000085097 -0.001029152 4 6 0.001539403 -0.000508125 -0.001794798 5 6 -0.000403659 0.000217865 -0.000323774 6 6 -0.000086077 -0.000347111 0.000373415 7 1 -0.000021266 -0.000048341 0.000005348 8 1 0.000080868 -0.000021916 -0.000049893 9 1 0.000240603 -0.000032011 -0.000328733 10 1 0.000055414 0.000039178 -0.000116907 11 6 -0.003830177 0.001381855 0.004091229 12 1 0.001875307 -0.001018849 -0.002692474 13 1 -0.000094641 0.000001197 0.000275408 14 6 -0.006093325 -0.001490664 0.006653854 15 1 0.000860763 0.000149794 -0.001230183 16 1 -0.000578268 -0.000038397 0.000193678 17 16 -0.000461180 -0.000775087 0.000163786 18 8 0.004822304 0.001977317 -0.003198786 19 8 0.000231859 0.000258407 -0.000853576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006653854 RMS 0.001793547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005295730 RMS 0.000960561 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00559 0.00136 0.00489 0.00795 0.00946 Eigenvalues --- 0.01046 0.01394 0.01735 0.01920 0.02073 Eigenvalues --- 0.02253 0.02330 0.02738 0.02828 0.03049 Eigenvalues --- 0.03276 0.04051 0.05974 0.07088 0.07860 Eigenvalues --- 0.08556 0.09348 0.10370 0.10581 0.10936 Eigenvalues --- 0.11146 0.11174 0.13349 0.14675 0.14887 Eigenvalues --- 0.16422 0.16545 0.21176 0.25603 0.26225 Eigenvalues --- 0.26453 0.26811 0.27390 0.27581 0.28032 Eigenvalues --- 0.28062 0.37767 0.39253 0.40428 0.43070 Eigenvalues --- 0.50397 0.55121 0.65604 0.71151 0.72335 Eigenvalues --- 0.75587 Eigenvectors required to have negative eigenvalues: D35 D36 D37 A29 R17 1 0.43566 0.41489 -0.36764 -0.25715 -0.25491 D38 D19 D14 D17 D25 1 -0.24805 -0.21985 -0.17359 -0.17347 0.15771 RFO step: Lambda0=3.700944604D-03 Lambda=-5.05488311D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.09536882 RMS(Int)= 0.01030773 Iteration 2 RMS(Cart)= 0.02444315 RMS(Int)= 0.00081028 Iteration 3 RMS(Cart)= 0.00076519 RMS(Int)= 0.00067956 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00067956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55070 -0.00023 0.00000 -0.00131 -0.00122 2.54947 R2 2.74813 0.00012 0.00000 0.00302 0.00318 2.75131 R3 2.05947 -0.00002 0.00000 0.00013 0.00013 2.05959 R4 2.77599 0.00031 0.00000 0.00216 0.00210 2.77809 R5 2.05879 -0.00001 0.00000 -0.00007 -0.00007 2.05872 R6 2.79064 0.00044 0.00000 0.00717 0.00701 2.79765 R7 2.56025 -0.00083 0.00000 -0.00512 -0.00512 2.55514 R8 2.77246 0.00035 0.00000 0.00390 0.00382 2.77628 R9 2.55857 -0.00050 0.00000 -0.00909 -0.00909 2.54948 R10 2.55046 -0.00019 0.00000 -0.00192 -0.00185 2.54861 R11 2.06080 -0.00001 0.00000 -0.00012 -0.00012 2.06069 R12 2.05589 -0.00001 0.00000 0.00034 0.00034 2.05623 R13 2.04403 -0.00013 0.00000 0.00078 0.00078 2.04482 R14 2.04320 -0.00001 0.00000 -0.00027 -0.00027 2.04293 R15 2.04425 0.00023 0.00000 0.00069 0.00112 2.04537 R16 2.04498 0.00004 0.00000 -0.00043 -0.00043 2.04455 R17 4.29072 0.00530 0.00000 0.21363 0.21278 4.50350 R18 4.24738 0.00078 0.00000 0.11045 0.11113 4.35851 R19 2.70227 -0.00061 0.00000 -0.00578 -0.00578 2.69649 R20 2.68308 -0.00012 0.00000 0.00311 0.00311 2.68619 A1 2.10948 -0.00003 0.00000 0.00059 0.00045 2.10993 A2 2.12449 0.00006 0.00000 0.00069 0.00076 2.12526 A3 2.04919 -0.00004 0.00000 -0.00128 -0.00121 2.04798 A4 2.12748 0.00012 0.00000 -0.00074 -0.00111 2.12638 A5 2.11935 -0.00001 0.00000 0.00088 0.00106 2.12041 A6 2.03605 -0.00010 0.00000 -0.00021 -0.00003 2.03602 A7 2.04284 -0.00002 0.00000 -0.00319 -0.00390 2.03894 A8 2.09783 -0.00022 0.00000 0.00242 0.00266 2.10049 A9 2.13789 0.00031 0.00000 0.00289 0.00313 2.14102 A10 2.05311 -0.00030 0.00000 -0.00284 -0.00350 2.04961 A11 2.12344 0.00101 0.00000 -0.00147 -0.00115 2.12229 A12 2.09952 -0.00060 0.00000 0.00529 0.00560 2.10513 A13 2.12826 0.00020 0.00000 -0.00126 -0.00168 2.12658 A14 2.03507 -0.00015 0.00000 -0.00131 -0.00112 2.03395 A15 2.11983 -0.00004 0.00000 0.00263 0.00282 2.12265 A16 2.10037 0.00005 0.00000 0.00060 0.00044 2.10081 A17 2.05329 -0.00007 0.00000 -0.00136 -0.00128 2.05201 A18 2.12951 0.00003 0.00000 0.00077 0.00085 2.13036 A19 2.15990 0.00027 0.00000 0.00463 0.00449 2.16439 A20 2.14208 0.00020 0.00000 0.00429 0.00415 2.14623 A21 1.95399 0.00008 0.00000 -0.00220 -0.00234 1.95164 A22 2.16933 0.00027 0.00000 0.00615 0.00445 2.17379 A23 2.14628 -0.00043 0.00000 0.00349 0.00434 2.15062 A24 1.68165 0.00207 0.00000 -0.09109 -0.08969 1.59196 A25 1.96510 0.00023 0.00000 -0.00644 -0.00663 1.95848 A26 1.77706 -0.00112 0.00000 0.09858 0.09846 1.87552 A27 2.28953 0.00122 0.00000 -0.00917 -0.00917 2.28036 A28 2.10764 0.00139 0.00000 -0.04084 -0.04416 2.06347 A29 1.84385 0.00155 0.00000 -0.09719 -0.09365 1.75020 D1 -0.01177 0.00020 0.00000 -0.00240 -0.00243 -0.01421 D2 -3.12627 0.00014 0.00000 0.00101 0.00099 -3.12528 D3 3.12324 0.00011 0.00000 -0.00202 -0.00205 3.12119 D4 0.00874 0.00005 0.00000 0.00139 0.00137 0.01012 D5 -0.03185 0.00005 0.00000 -0.02234 -0.02237 -0.05421 D6 3.10320 -0.00002 0.00000 -0.01996 -0.01999 3.08322 D7 3.11605 0.00013 0.00000 -0.02271 -0.02274 3.09331 D8 -0.03208 0.00006 0.00000 -0.02033 -0.02036 -0.05244 D9 0.08209 -0.00028 0.00000 0.05253 0.05251 0.13460 D10 3.12309 0.00052 0.00000 0.07579 0.07578 -3.08432 D11 -3.08537 -0.00022 0.00000 0.04929 0.04926 -3.03611 D12 -0.04437 0.00058 0.00000 0.07255 0.07252 0.02816 D13 -0.10830 0.00015 0.00000 -0.07727 -0.07724 -0.18555 D14 2.90570 0.00106 0.00000 -0.06812 -0.06811 2.83759 D15 3.13637 -0.00064 0.00000 -0.10107 -0.10105 3.03532 D16 -0.13281 0.00027 0.00000 -0.09191 -0.09192 -0.22473 D17 2.86960 0.00250 0.00000 0.03055 0.03055 2.90014 D18 -0.00329 -0.00016 0.00000 -0.00177 -0.00181 -0.00509 D19 -0.37823 0.00332 0.00000 0.05476 0.05479 -0.32344 D20 3.03207 0.00066 0.00000 0.02243 0.02244 3.05451 D21 0.07103 0.00010 0.00000 0.05701 0.05700 0.12803 D22 -3.06315 0.00003 0.00000 0.04745 0.04744 -3.01571 D23 -2.94480 -0.00092 0.00000 0.04849 0.04847 -2.89633 D24 0.20420 -0.00099 0.00000 0.03893 0.03891 0.24311 D25 0.29097 -0.00244 0.00000 -0.08383 -0.08434 0.20663 D26 -2.93181 -0.00138 0.00000 -0.03162 -0.03175 -2.96356 D27 -1.03756 -0.00141 0.00000 0.02588 0.02659 -1.01097 D28 -2.98155 -0.00148 0.00000 -0.07504 -0.07559 -3.05714 D29 0.07885 -0.00042 0.00000 -0.02282 -0.02300 0.05586 D30 1.97310 -0.00046 0.00000 0.03468 0.03534 2.00844 D31 0.00012 -0.00021 0.00000 -0.00666 -0.00669 -0.00657 D32 -3.13464 -0.00013 0.00000 -0.00913 -0.00917 3.13938 D33 3.13394 -0.00014 0.00000 0.00335 0.00334 3.13728 D34 -0.00082 -0.00006 0.00000 0.00087 0.00086 0.00004 D35 1.06718 -0.00042 0.00000 0.22589 0.22812 1.29530 D36 -3.02310 -0.00050 0.00000 0.22717 0.22612 -2.79698 D37 1.63163 0.00079 0.00000 -0.22135 -0.22116 1.41047 D38 1.18825 0.00081 0.00000 -0.14341 -0.14360 1.04466 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.380844 0.001800 NO RMS Displacement 0.096216 0.001200 NO Predicted change in Energy=-8.728733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698766 1.061456 -0.618024 2 6 0 -1.570104 1.505965 -0.027543 3 6 0 -0.645611 0.594928 0.662764 4 6 0 -0.914677 -0.855002 0.532210 5 6 0 -2.197243 -1.254556 -0.062567 6 6 0 -3.039312 -0.354060 -0.609312 7 1 0 -3.392867 1.740252 -1.113321 8 1 0 -1.313291 2.564618 -0.015163 9 1 0 -2.433549 -2.318901 -0.041392 10 1 0 -3.989106 -0.646307 -1.052561 11 6 0 0.442824 1.080732 1.301145 12 1 0 1.039581 0.509687 2.000189 13 1 0 0.685428 2.133773 1.332243 14 6 0 0.028561 -1.777255 0.814864 15 1 0 0.962135 -1.565558 1.319967 16 1 0 -0.080244 -2.827713 0.579778 17 16 0 2.150715 0.400956 -0.482909 18 8 0 1.507227 -0.833032 -0.798021 19 8 0 3.301680 0.670015 0.306685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349124 0.000000 3 C 2.464450 1.470102 0.000000 4 C 2.859865 2.513379 1.480452 0.000000 5 C 2.433921 2.831079 2.520766 1.469142 0.000000 6 C 1.455931 2.440639 2.872030 2.463349 1.348667 7 H 1.089888 2.134542 3.466073 3.947726 3.391530 8 H 2.131310 1.089428 2.187479 3.486017 3.920423 9 H 3.439428 3.921139 3.490410 2.186091 1.090468 10 H 2.184091 3.396249 3.957520 3.465136 2.135609 11 C 3.681463 2.449105 1.352119 2.486189 3.779317 12 H 4.597253 3.451772 2.153101 2.799369 4.224281 13 H 4.050454 2.707505 2.141941 3.483269 4.662195 14 C 4.189244 3.747655 2.470809 1.349126 2.448939 15 H 4.905019 4.202650 2.772086 2.155893 3.462628 16 H 4.839115 4.622693 3.470014 2.142459 2.714612 17 S 4.896120 3.908056 3.028140 3.464754 4.671419 18 O 4.616478 3.941385 2.967773 2.763262 3.800221 19 O 6.083887 4.954271 3.964031 4.489343 5.837678 6 7 8 9 10 6 C 0.000000 7 H 2.182927 0.000000 8 H 3.442506 2.492021 0.000000 9 H 2.133092 4.306512 5.010432 0.000000 10 H 1.088112 2.460662 4.306533 2.497957 0.000000 11 C 4.223002 4.580080 2.649250 4.651176 5.307033 12 H 4.918630 5.554713 3.717579 4.922561 5.995273 13 H 4.881868 4.771596 2.448675 5.607245 5.938636 14 C 3.669551 5.272278 4.619673 2.662431 4.572523 15 H 4.604500 5.984589 4.900866 3.735170 5.566749 16 H 4.035960 5.891210 5.563416 2.486521 4.764689 17 S 5.246180 5.737807 4.110907 5.348648 6.254492 18 O 4.575592 5.543656 4.484665 4.279020 5.505391 19 O 6.488140 6.926672 4.999107 6.476699 7.532318 11 12 13 14 15 11 C 0.000000 12 H 1.082070 0.000000 13 H 1.081073 1.791433 0.000000 14 C 2.928511 2.767176 3.999412 0.000000 15 H 2.696829 2.185255 3.709685 1.082361 0.000000 16 H 4.008730 3.796026 5.076298 1.081927 1.796516 17 S 2.561608 2.722539 2.905942 3.306411 2.920660 18 O 3.033471 3.138721 3.743702 2.383151 2.306424 19 O 3.054619 2.830327 3.168459 4.118335 3.390869 16 17 18 19 16 H 0.000000 17 S 4.065807 0.000000 18 O 2.897783 1.426919 0.000000 19 O 4.872996 1.421468 2.588356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.661225 -1.196764 -0.513378 2 6 0 1.480758 -1.553573 0.033721 3 6 0 0.589257 -0.569225 0.664186 4 6 0 0.959283 0.856827 0.518604 5 6 0 2.290378 1.158635 -0.024975 6 6 0 3.094111 0.193321 -0.515978 7 1 0 3.329891 -1.930112 -0.963872 8 1 0 1.154061 -2.592656 0.054443 9 1 0 2.595537 2.205469 -0.013218 10 1 0 4.079724 0.413132 -0.921241 11 6 0 -0.555950 -0.968817 1.261727 12 1 0 -1.143665 -0.344882 1.922160 13 1 0 -0.868932 -2.002821 1.301680 14 6 0 0.067736 1.844700 0.740846 15 1 0 -0.899085 1.705536 1.207103 16 1 0 0.256126 2.880424 0.491145 17 16 0 -2.135075 -0.217935 -0.610272 18 8 0 -1.398019 0.964192 -0.919177 19 8 0 -3.334889 -0.393911 0.131382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022108 0.6506150 0.5747712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5936153549 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 0.025535 0.001568 0.008494 Ang= 3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.565243710713E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007426 0.000098070 0.000002200 2 6 -0.000292084 0.000048745 0.000082705 3 6 0.000166000 -0.000038439 -0.000311892 4 6 0.000258367 0.000847868 -0.001368994 5 6 -0.000079448 -0.000054836 0.000120943 6 6 -0.000122519 0.000010036 0.000294841 7 1 0.000012407 -0.000072357 0.000037765 8 1 0.000035406 -0.000079474 -0.000071978 9 1 0.000188115 0.000015624 -0.000323086 10 1 0.000099225 0.000033812 -0.000103555 11 6 -0.002463191 0.002231312 0.003947057 12 1 0.001220034 -0.001053133 -0.002050061 13 1 -0.000642880 0.000283559 0.000653435 14 6 -0.003188937 -0.002385818 0.004940724 15 1 -0.000319736 -0.000119639 -0.000940999 16 1 -0.000987070 -0.000060632 0.000372716 17 16 0.000681861 -0.000725356 -0.000595158 18 8 0.005875420 0.000594786 -0.003341615 19 8 -0.000448397 0.000425873 -0.001345047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875420 RMS 0.001507366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009163740 RMS 0.001941558 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00866 0.00222 0.00479 0.00793 0.00974 Eigenvalues --- 0.01087 0.01471 0.01765 0.01944 0.02105 Eigenvalues --- 0.02256 0.02339 0.02768 0.02833 0.03050 Eigenvalues --- 0.03299 0.04069 0.06033 0.07143 0.07822 Eigenvalues --- 0.08562 0.09298 0.10371 0.10583 0.10936 Eigenvalues --- 0.11145 0.11173 0.13399 0.14673 0.14850 Eigenvalues --- 0.16377 0.16602 0.21290 0.25561 0.26219 Eigenvalues --- 0.26453 0.26812 0.27371 0.27568 0.28032 Eigenvalues --- 0.28063 0.37748 0.39244 0.40442 0.43016 Eigenvalues --- 0.50400 0.55119 0.65569 0.71140 0.72329 Eigenvalues --- 0.75617 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D17 D28 1 0.69905 0.34132 -0.30021 0.24415 -0.19719 D15 D26 R18 D12 D10 1 -0.16587 -0.16435 0.15484 0.12856 0.12414 RFO step: Lambda0=6.806290458D-03 Lambda=-3.78102013D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.07468627 RMS(Int)= 0.00826601 Iteration 2 RMS(Cart)= 0.01557191 RMS(Int)= 0.00041799 Iteration 3 RMS(Cart)= 0.00009714 RMS(Int)= 0.00040630 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00040630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54947 -0.00035 0.00000 0.00219 0.00232 2.55179 R2 2.75131 -0.00039 0.00000 -0.00483 -0.00463 2.74668 R3 2.05959 -0.00007 0.00000 0.00023 0.00023 2.05982 R4 2.77809 0.00019 0.00000 -0.00386 -0.00393 2.77416 R5 2.05872 -0.00007 0.00000 -0.00003 -0.00003 2.05869 R6 2.79765 0.00163 0.00000 -0.01059 -0.01079 2.78685 R7 2.55514 0.00021 0.00000 0.00970 0.00970 2.56484 R8 2.77628 0.00021 0.00000 -0.00641 -0.00653 2.76975 R9 2.54948 0.00249 0.00000 0.01212 0.01212 2.56160 R10 2.54861 -0.00013 0.00000 0.00276 0.00284 2.55145 R11 2.06069 -0.00006 0.00000 0.00015 0.00015 2.06084 R12 2.05623 -0.00005 0.00000 -0.00039 -0.00039 2.05585 R13 2.04482 -0.00010 0.00000 0.00093 0.00093 2.04575 R14 2.04293 0.00015 0.00000 0.00084 0.00084 2.04377 R15 2.04537 -0.00007 0.00000 0.00071 0.00079 2.04616 R16 2.04455 0.00008 0.00000 0.00077 0.00077 2.04532 R17 4.50350 0.00693 0.00000 -0.26946 -0.26989 4.23361 R18 4.35851 0.00026 0.00000 -0.07304 -0.07266 4.28585 R19 2.69649 -0.00058 0.00000 0.01548 0.01548 2.71196 R20 2.68619 -0.00103 0.00000 0.00371 0.00371 2.68990 A1 2.10993 -0.00014 0.00000 0.00050 0.00030 2.11023 A2 2.12526 0.00011 0.00000 -0.00168 -0.00158 2.12368 A3 2.04798 0.00003 0.00000 0.00118 0.00128 2.04926 A4 2.12638 0.00029 0.00000 0.00079 0.00031 2.12669 A5 2.12041 -0.00015 0.00000 -0.00131 -0.00107 2.11934 A6 2.03602 -0.00014 0.00000 0.00055 0.00079 2.03681 A7 2.03894 0.00009 0.00000 0.00479 0.00384 2.04278 A8 2.10049 -0.00119 0.00000 -0.00154 -0.00126 2.09922 A9 2.14102 0.00119 0.00000 -0.00534 -0.00507 2.13595 A10 2.04961 -0.00112 0.00000 0.00751 0.00655 2.05616 A11 2.12229 0.00500 0.00000 -0.01015 -0.00980 2.11249 A12 2.10513 -0.00369 0.00000 0.00006 0.00039 2.10551 A13 2.12658 0.00068 0.00000 0.00088 0.00031 2.12689 A14 2.03395 -0.00035 0.00000 0.00146 0.00174 2.03568 A15 2.12265 -0.00033 0.00000 -0.00233 -0.00205 2.12060 A16 2.10081 0.00013 0.00000 -0.00071 -0.00096 2.09985 A17 2.05201 -0.00011 0.00000 0.00179 0.00192 2.05393 A18 2.13036 -0.00003 0.00000 -0.00108 -0.00096 2.12940 A19 2.16439 -0.00029 0.00000 -0.00153 -0.00193 2.16247 A20 2.14623 0.00002 0.00000 -0.00644 -0.00684 2.13940 A21 1.95164 0.00049 0.00000 -0.00204 -0.00246 1.94919 A22 2.17379 0.00041 0.00000 -0.00424 -0.00506 2.16872 A23 2.15062 -0.00151 0.00000 -0.00131 -0.00152 2.14910 A24 1.59196 0.00916 0.00000 0.02899 0.02952 1.62148 A25 1.95848 0.00105 0.00000 0.00452 0.00469 1.96316 A26 1.87552 -0.00560 0.00000 -0.07862 -0.07870 1.79681 A27 2.28036 0.00191 0.00000 -0.01268 -0.01268 2.26768 A28 2.06347 0.00362 0.00000 0.03163 0.02976 2.09324 A29 1.75020 0.00328 0.00000 0.03674 0.03871 1.78892 D1 -0.01421 0.00044 0.00000 -0.00091 -0.00095 -0.01515 D2 -3.12528 0.00055 0.00000 -0.00211 -0.00209 -3.12737 D3 3.12119 0.00006 0.00000 -0.00032 -0.00039 3.12079 D4 0.01012 0.00017 0.00000 -0.00152 -0.00154 0.00858 D5 -0.05421 -0.00014 0.00000 0.02770 0.02762 -0.02659 D6 3.08322 -0.00031 0.00000 0.02795 0.02789 3.11110 D7 3.09331 0.00022 0.00000 0.02715 0.02710 3.12041 D8 -0.05244 0.00005 0.00000 0.02740 0.02737 -0.02508 D9 0.13460 -0.00011 0.00000 -0.05844 -0.05838 0.07623 D10 -3.08432 0.00122 0.00000 -0.08820 -0.08818 3.11069 D11 -3.03611 -0.00021 0.00000 -0.05733 -0.05731 -3.09342 D12 0.02816 0.00112 0.00000 -0.08709 -0.08712 -0.05896 D13 -0.18555 -0.00037 0.00000 0.08996 0.09004 -0.09551 D14 2.83759 0.00108 0.00000 0.06533 0.06541 2.90300 D15 3.03532 -0.00162 0.00000 0.12027 0.12032 -3.12754 D16 -0.22473 -0.00017 0.00000 0.09564 0.09569 -0.12904 D17 2.90014 0.00147 0.00000 -0.05883 -0.05882 2.84132 D18 -0.00509 0.00016 0.00000 -0.00280 -0.00287 -0.00797 D19 -0.32344 0.00282 0.00000 -0.08992 -0.08984 -0.41328 D20 3.05451 0.00151 0.00000 -0.03388 -0.03389 3.02062 D21 0.12803 0.00074 0.00000 -0.06858 -0.06863 0.05940 D22 -3.01571 0.00049 0.00000 -0.06100 -0.06109 -3.07680 D23 -2.89633 -0.00131 0.00000 -0.04347 -0.04337 -2.93970 D24 0.24311 -0.00157 0.00000 -0.03589 -0.03583 0.20728 D25 0.20663 -0.00165 0.00000 0.09832 0.09800 0.30463 D26 -2.96356 -0.00381 0.00000 0.04987 0.04987 -2.91368 D27 -1.01097 -0.00458 0.00000 -0.02643 -0.02611 -1.03707 D28 -3.05714 0.00004 0.00000 0.07338 0.07306 -2.98408 D29 0.05586 -0.00212 0.00000 0.02494 0.02493 0.08079 D30 2.00844 -0.00289 0.00000 -0.05137 -0.05105 1.95740 D31 -0.00657 -0.00054 0.00000 0.00939 0.00933 0.00277 D32 3.13938 -0.00037 0.00000 0.00913 0.00905 -3.13476 D33 3.13728 -0.00028 0.00000 0.00142 0.00142 3.13870 D34 0.00004 -0.00010 0.00000 0.00116 0.00114 0.00118 D35 1.29530 -0.00089 0.00000 -0.10318 -0.10265 1.19265 D36 -2.79698 -0.00024 0.00000 -0.11265 -0.11229 -2.90927 D37 1.41047 0.00050 0.00000 0.11738 0.11805 1.52852 D38 1.04466 0.00111 0.00000 0.07683 0.07617 1.12082 Item Value Threshold Converged? Maximum Force 0.009164 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.252277 0.001800 NO RMS Displacement 0.079405 0.001200 NO Predicted change in Energy= 1.418878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714140 1.072915 -0.585743 2 6 0 -1.594250 1.517971 0.023530 3 6 0 -0.644948 0.600605 0.665683 4 6 0 -0.913760 -0.843352 0.533081 5 6 0 -2.162669 -1.249449 -0.117730 6 6 0 -3.017000 -0.347375 -0.646254 7 1 0 -3.426738 1.758024 -1.045031 8 1 0 -1.365469 2.581298 0.085300 9 1 0 -2.371792 -2.319272 -0.149954 10 1 0 -3.947581 -0.645777 -1.124288 11 6 0 0.488920 1.079353 1.237767 12 1 0 1.088882 0.523069 1.946666 13 1 0 0.741017 2.131075 1.239576 14 6 0 0.032550 -1.762059 0.846064 15 1 0 0.908391 -1.554242 1.447837 16 1 0 -0.044558 -2.806920 0.574459 17 16 0 2.065937 0.338766 -0.472712 18 8 0 1.477337 -0.955953 -0.664522 19 8 0 3.243257 0.711319 0.235301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350349 0.000000 3 C 2.463879 1.468024 0.000000 4 C 2.857484 2.509693 1.474740 0.000000 5 C 2.432391 2.828722 2.517919 1.465688 0.000000 6 C 1.453481 2.439743 2.871668 2.461797 1.350169 7 H 1.090008 2.134821 3.464754 3.946220 3.391556 8 H 2.131768 1.089412 2.186124 3.483213 3.918082 9 H 3.437157 3.919070 3.488974 2.184201 1.090547 10 H 2.182959 3.396684 3.957885 3.462655 2.136233 11 C 3.685760 2.450786 1.357253 2.482114 3.780425 12 H 4.602000 3.447822 2.157103 2.806404 4.239827 13 H 4.048408 2.703356 2.143032 3.476297 4.658499 14 C 4.198982 3.752551 2.464492 1.355538 2.451664 15 H 4.915295 4.210742 2.769114 2.159254 3.460536 16 H 4.850345 4.627067 3.461216 2.147748 2.718683 17 S 4.837446 3.877337 2.951846 3.359705 4.530954 18 O 4.657359 4.003544 2.948968 2.676617 3.692528 19 O 6.024570 4.908870 3.913518 4.448198 5.761361 6 7 8 9 10 6 C 0.000000 7 H 2.181654 0.000000 8 H 3.440908 2.490835 0.000000 9 H 2.133304 4.305627 5.008355 0.000000 10 H 1.087907 2.460857 4.306324 2.496603 0.000000 11 C 4.228069 4.583028 2.650052 4.654041 5.313937 12 H 4.933474 5.555735 3.704703 4.944793 6.013561 13 H 4.880754 4.767471 2.443836 5.605886 5.939841 14 C 3.678056 5.285253 4.625793 2.661465 4.579281 15 H 4.609820 5.998236 4.912192 3.727976 5.569704 16 H 4.046592 5.907673 5.569288 2.485677 4.773874 17 S 5.131974 5.701870 4.137012 5.182931 6.128318 18 O 4.535391 5.617866 4.599557 4.115727 5.453195 19 O 6.410054 6.871949 4.975909 6.392314 7.443007 11 12 13 14 15 11 C 0.000000 12 H 1.082563 0.000000 13 H 1.081515 1.790717 0.000000 14 C 2.904363 2.747539 3.976590 0.000000 15 H 2.675052 2.143974 3.694989 1.082782 0.000000 16 H 3.978403 3.775773 5.044135 1.082335 1.800029 17 S 2.441554 2.615720 2.810642 3.207382 2.934604 18 O 2.956035 3.026005 3.701013 2.240332 2.267975 19 O 2.954108 2.757814 3.047208 4.098691 3.471975 16 17 18 19 16 H 0.000000 17 S 3.930152 0.000000 18 O 2.697650 1.435110 0.000000 19 O 4.827293 1.423433 2.589972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675475 -1.177418 -0.486445 2 6 0 1.504481 -1.559023 0.067264 3 6 0 0.573861 -0.588852 0.657018 4 6 0 0.924810 0.838092 0.532429 5 6 0 2.224510 1.173742 -0.056096 6 6 0 3.055512 0.224581 -0.537223 7 1 0 3.373093 -1.902021 -0.906443 8 1 0 1.217098 -2.608440 0.121623 9 1 0 2.491146 2.230875 -0.081965 10 1 0 4.023372 0.470544 -0.968839 11 6 0 -0.610984 -1.003613 1.173013 12 1 0 -1.215596 -0.411916 1.848500 13 1 0 -0.917997 -2.040614 1.166265 14 6 0 0.013774 1.807265 0.793580 15 1 0 -0.900924 1.649705 1.351181 16 1 0 0.159449 2.844815 0.522071 17 16 0 -2.058841 -0.192600 -0.617839 18 8 0 -1.393856 1.068135 -0.784821 19 8 0 -3.288245 -0.498133 0.031296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0150197 0.6731096 0.5859583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2816864375 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.014424 0.004166 -0.004808 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.398631577991E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9999 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 -0.000324645 -0.000280853 -0.000122662 2 6 0.000322090 -0.000239571 0.000620616 3 6 -0.002640429 -0.001173327 -0.001507277 4 6 0.000462923 0.001731112 -0.001621406 5 6 0.000208908 -0.000062584 0.000263694 6 6 -0.000192820 0.000307215 0.000224755 7 1 -0.000006355 -0.000019387 -0.000039168 8 1 0.000065623 -0.000011060 -0.000103305 9 1 0.000155545 -0.000032814 -0.000265253 10 1 0.000041808 0.000013892 -0.000103672 11 6 -0.000547424 0.003143396 0.003339684 12 1 0.000894746 -0.001212903 -0.001035216 13 1 -0.000946173 0.000891582 0.001438147 14 6 -0.003232602 -0.002236708 0.004842206 15 1 0.000344633 -0.000090724 -0.000869602 16 1 -0.001006837 -0.000020616 0.000124095 17 16 -0.000121087 -0.000023583 -0.001613065 18 8 0.005080004 -0.000920764 -0.002802967 19 8 0.001442093 0.000237697 -0.000769607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080004 RMS 0.001491116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011430089 RMS 0.002504208 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00507 -0.00056 0.00240 0.00788 0.00982 Eigenvalues --- 0.01079 0.01504 0.01749 0.01953 0.02177 Eigenvalues --- 0.02272 0.02389 0.02753 0.02862 0.03052 Eigenvalues --- 0.03277 0.04132 0.06066 0.07137 0.07866 Eigenvalues --- 0.08588 0.09436 0.10381 0.10598 0.10937 Eigenvalues --- 0.11146 0.11174 0.14184 0.14680 0.14967 Eigenvalues --- 0.16465 0.17364 0.24233 0.25959 0.26227 Eigenvalues --- 0.26595 0.27013 0.27404 0.27605 0.28035 Eigenvalues --- 0.28481 0.37797 0.39253 0.41003 0.43166 Eigenvalues --- 0.50431 0.55565 0.65608 0.71250 0.72345 Eigenvalues --- 0.76199 Eigenvectors required to have negative eigenvalues: R17 D35 D37 D19 D36 1 -0.39975 0.30581 -0.26320 -0.26099 0.25103 D15 D17 D30 D13 D12 1 0.22439 -0.22045 -0.20666 0.18424 -0.18396 RFO step: Lambda0=1.315720197D-03 Lambda=-6.91626878D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.09547467 RMS(Int)= 0.00257421 Iteration 2 RMS(Cart)= 0.00462486 RMS(Int)= 0.00025043 Iteration 3 RMS(Cart)= 0.00001404 RMS(Int)= 0.00025016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55179 -0.00012 0.00000 -0.00311 -0.00308 2.54871 R2 2.74668 -0.00088 0.00000 0.00316 0.00329 2.74997 R3 2.05982 0.00001 0.00000 -0.00064 -0.00064 2.05918 R4 2.77416 -0.00025 0.00000 0.00501 0.00492 2.77908 R5 2.05869 0.00000 0.00000 -0.00004 -0.00004 2.05865 R6 2.78685 0.00163 0.00000 0.01097 0.01084 2.79769 R7 2.56484 0.00207 0.00000 -0.01087 -0.01087 2.55396 R8 2.76975 0.00023 0.00000 0.00771 0.00769 2.77744 R9 2.56160 0.00357 0.00000 -0.00998 -0.00998 2.55161 R10 2.55145 -0.00008 0.00000 -0.00324 -0.00314 2.54831 R11 2.06084 0.00001 0.00000 -0.00002 -0.00002 2.06081 R12 2.05585 0.00001 0.00000 0.00014 0.00014 2.05598 R13 2.04575 0.00044 0.00000 -0.00254 -0.00254 2.04321 R14 2.04377 0.00065 0.00000 -0.00115 -0.00115 2.04261 R15 2.04616 0.00070 0.00000 -0.00079 -0.00068 2.04548 R16 2.04532 0.00006 0.00000 -0.00060 -0.00060 2.04472 R17 4.23361 0.00673 0.00000 0.21335 0.21312 4.44673 R18 4.28585 0.00019 0.00000 0.20080 0.20099 4.48684 R19 2.71196 0.00042 0.00000 -0.01912 -0.01912 2.69285 R20 2.68990 0.00087 0.00000 -0.00650 -0.00650 2.68340 A1 2.11023 -0.00029 0.00000 -0.00042 -0.00068 2.10955 A2 2.12368 0.00018 0.00000 0.00158 0.00169 2.12536 A3 2.04926 0.00011 0.00000 -0.00122 -0.00112 2.04815 A4 2.12669 0.00056 0.00000 0.00336 0.00289 2.12957 A5 2.11934 -0.00030 0.00000 -0.00024 -0.00002 2.11932 A6 2.03681 -0.00027 0.00000 -0.00327 -0.00304 2.03377 A7 2.04278 0.00013 0.00000 0.00178 0.00106 2.04384 A8 2.09922 -0.00224 0.00000 -0.00244 -0.00220 2.09702 A9 2.13595 0.00228 0.00000 0.00284 0.00310 2.13905 A10 2.05616 -0.00150 0.00000 -0.00439 -0.00499 2.05117 A11 2.11249 0.00749 0.00000 0.01711 0.01739 2.12988 A12 2.10551 -0.00573 0.00000 -0.01129 -0.01102 2.09449 A13 2.12689 0.00107 0.00000 0.00392 0.00358 2.13047 A14 2.03568 -0.00055 0.00000 -0.00341 -0.00326 2.03243 A15 2.12060 -0.00052 0.00000 -0.00047 -0.00031 2.12029 A16 2.09985 -0.00002 0.00000 0.00188 0.00170 2.10155 A17 2.05393 -0.00002 0.00000 -0.00215 -0.00206 2.05187 A18 2.12940 0.00004 0.00000 0.00027 0.00036 2.12975 A19 2.16247 -0.00044 0.00000 0.00116 0.00098 2.16344 A20 2.13940 -0.00008 0.00000 0.00420 0.00402 2.14341 A21 1.94919 0.00047 0.00000 0.00298 0.00279 1.95198 A22 2.16872 0.00082 0.00000 0.00300 0.00264 2.17136 A23 2.14910 -0.00235 0.00000 -0.00195 -0.00223 2.14687 A24 1.62148 0.01143 0.00000 -0.00765 -0.00744 1.61404 A25 1.96316 0.00138 0.00000 0.00105 0.00119 1.96435 A26 1.79681 -0.00739 0.00000 -0.02670 -0.02680 1.77002 A27 2.26768 0.00050 0.00000 0.01743 0.01743 2.28512 A28 2.09324 0.00571 0.00000 0.01083 0.00972 2.10296 A29 1.78892 0.00451 0.00000 -0.01060 -0.00943 1.77949 D1 -0.01515 0.00063 0.00000 0.01040 0.01038 -0.00477 D2 -3.12737 0.00080 0.00000 0.01692 0.01686 -3.11051 D3 3.12079 0.00009 0.00000 -0.00148 -0.00145 3.11935 D4 0.00858 0.00027 0.00000 0.00504 0.00503 0.01361 D5 -0.02659 -0.00024 0.00000 0.03237 0.03244 0.00585 D6 3.11110 -0.00046 0.00000 0.03134 0.03142 -3.14066 D7 3.12041 0.00027 0.00000 0.04375 0.04375 -3.11902 D8 -0.02508 0.00005 0.00000 0.04272 0.04274 0.01766 D9 0.07623 -0.00010 0.00000 -0.06367 -0.06376 0.01246 D10 3.11069 0.00180 0.00000 -0.04123 -0.04133 3.06936 D11 -3.09342 -0.00027 0.00000 -0.06986 -0.06990 3.11986 D12 -0.05896 0.00163 0.00000 -0.04742 -0.04747 -0.10643 D13 -0.09551 -0.00067 0.00000 0.07523 0.07513 -0.02038 D14 2.90300 0.00087 0.00000 0.08550 0.08554 2.98854 D15 -3.12754 -0.00231 0.00000 0.05263 0.05247 -3.07507 D16 -0.12904 -0.00077 0.00000 0.06290 0.06288 -0.06616 D17 2.84132 0.00049 0.00000 0.01239 0.01243 2.85376 D18 -0.00797 0.00068 0.00000 -0.02519 -0.02519 -0.03315 D19 -0.41328 0.00233 0.00000 0.03598 0.03597 -0.37731 D20 3.02062 0.00253 0.00000 -0.00161 -0.00165 3.01897 D21 0.05940 0.00112 0.00000 -0.03675 -0.03680 0.02260 D22 -3.07680 0.00079 0.00000 -0.04535 -0.04535 -3.12214 D23 -2.93970 -0.00154 0.00000 -0.04942 -0.04942 -2.98912 D24 0.20728 -0.00187 0.00000 -0.05802 -0.05796 0.14932 D25 0.30463 -0.00202 0.00000 -0.08187 -0.08204 0.22259 D26 -2.91368 -0.00450 0.00000 -0.04534 -0.04536 -2.95904 D27 -1.03707 -0.00613 0.00000 -0.08384 -0.08367 -1.12074 D28 -2.98408 -0.00006 0.00000 -0.07065 -0.07081 -3.05489 D29 0.08079 -0.00254 0.00000 -0.03412 -0.03413 0.04666 D30 1.95740 -0.00417 0.00000 -0.07262 -0.07244 1.88496 D31 0.00277 -0.00070 0.00000 -0.01797 -0.01789 -0.01512 D32 -3.13476 -0.00047 0.00000 -0.01689 -0.01682 3.13161 D33 3.13870 -0.00036 0.00000 -0.00897 -0.00893 3.12978 D34 0.00118 -0.00012 0.00000 -0.00788 -0.00786 -0.00668 D35 1.19265 0.00097 0.00000 0.11162 0.11166 1.30431 D36 -2.90927 0.00047 0.00000 0.10120 0.10160 -2.80767 D37 1.52852 0.00120 0.00000 -0.16778 -0.16752 1.36101 D38 1.12082 0.00166 0.00000 -0.11587 -0.11613 1.00469 Item Value Threshold Converged? Maximum Force 0.011430 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.351709 0.001800 NO RMS Displacement 0.098132 0.001200 NO Predicted change in Energy=-2.679194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759934 1.076286 -0.557190 2 6 0 -1.666097 1.539126 0.081831 3 6 0 -0.673643 0.635579 0.682983 4 6 0 -0.914527 -0.818637 0.545002 5 6 0 -2.135154 -1.241377 -0.156100 6 6 0 -3.001672 -0.353110 -0.683920 7 1 0 -3.503256 1.749457 -0.983443 8 1 0 -1.490665 2.606987 0.206993 9 1 0 -2.304659 -2.316031 -0.231281 10 1 0 -3.900384 -0.666952 -1.210722 11 6 0 0.450445 1.136862 1.241279 12 1 0 1.089059 0.582611 1.915085 13 1 0 0.681724 2.192726 1.245341 14 6 0 0.010724 -1.734903 0.902149 15 1 0 0.895335 -1.515434 1.486039 16 1 0 -0.076437 -2.785878 0.660037 17 16 0 2.239000 0.218651 -0.577346 18 8 0 1.521846 -1.001171 -0.745660 19 8 0 3.381677 0.525203 0.207954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.466751 1.470628 0.000000 4 C 2.865499 2.517624 1.480476 0.000000 5 C 2.433677 2.829810 2.522507 1.469756 0.000000 6 C 1.455222 2.439404 2.875005 2.466402 1.348505 7 H 1.089669 2.134057 3.467623 3.953830 3.391355 8 H 2.130273 1.089389 2.186444 3.490141 3.918814 9 H 3.438212 3.920208 3.494008 2.185697 1.090534 10 H 2.183256 3.395514 3.961637 3.467120 2.135001 11 C 3.680311 2.446607 1.351500 2.484336 3.780742 12 H 4.601152 3.444797 2.151278 2.802674 4.244089 13 H 4.042347 2.700595 2.139620 3.479483 4.657457 14 C 4.208206 3.768808 2.477010 1.350254 2.443001 15 H 4.924712 4.226473 2.780908 2.155615 3.457686 16 H 4.857891 4.644029 3.473262 2.141416 2.699977 17 S 5.072010 4.174681 3.200898 3.504335 4.630589 18 O 4.762876 4.159427 3.088713 2.763158 3.711998 19 O 6.213576 5.150143 4.084539 4.514075 5.804202 6 7 8 9 10 6 C 0.000000 7 H 2.182221 0.000000 8 H 3.440791 2.490586 0.000000 9 H 2.131611 4.304715 5.009069 0.000000 10 H 1.087980 2.459349 4.305268 2.495016 0.000000 11 C 4.224159 4.577817 2.645547 4.656340 5.309969 12 H 4.936039 5.554489 3.697384 4.952407 6.018855 13 H 4.875524 4.762145 2.443164 5.606049 5.933441 14 C 3.674166 5.295685 4.646441 2.642607 4.571817 15 H 4.609380 6.008782 4.931867 3.718885 5.566989 16 H 4.035044 5.917211 5.593593 2.445440 4.755224 17 S 5.272847 5.956660 4.497748 5.214327 6.235183 18 O 4.570122 5.733598 4.795995 4.078674 5.452391 19 O 6.504923 7.093697 5.298447 6.371809 7.514140 11 12 13 14 15 11 C 0.000000 12 H 1.081220 0.000000 13 H 1.080905 1.790795 0.000000 14 C 2.924961 2.749494 3.999286 0.000000 15 H 2.700465 2.150210 3.722099 1.082419 0.000000 16 H 4.000417 3.778922 5.069901 1.082019 1.800181 17 S 2.710985 2.768942 3.105523 3.312173 3.011651 18 O 3.109182 3.126537 3.856277 2.353110 2.374334 19 O 3.167650 2.858966 3.338645 4.117439 3.461155 16 17 18 19 16 H 0.000000 17 S 3.989933 0.000000 18 O 2.777710 1.424993 0.000000 19 O 4.808970 1.419993 2.588082 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789514 -1.063525 -0.565115 2 6 0 1.674677 -1.548354 0.018945 3 6 0 0.675897 -0.668044 0.643635 4 6 0 0.934912 0.788711 0.592797 5 6 0 2.177718 1.235476 -0.052199 6 6 0 3.048839 0.367818 -0.606079 7 1 0 3.536980 -1.720623 -1.008845 8 1 0 1.485303 -2.619412 0.080108 9 1 0 2.359922 2.310625 -0.063250 10 1 0 3.964185 0.699930 -1.091407 11 6 0 -0.467446 -1.186450 1.144210 12 1 0 -1.117941 -0.662954 1.831119 13 1 0 -0.709342 -2.238203 1.083734 14 6 0 0.009846 1.694421 0.976370 15 1 0 -0.891957 1.453218 1.524278 16 1 0 0.113886 2.756091 0.795271 17 16 0 -2.198302 -0.148752 -0.665972 18 8 0 -1.464761 1.070188 -0.747867 19 8 0 -3.364233 -0.485058 0.071512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9617416 0.6318137 0.5597435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9837321361 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 -0.034847 -0.008051 -0.012398 Ang= -4.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.565806514794E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257272 0.000356300 0.000570802 2 6 -0.000069040 -0.000098585 -0.000407281 3 6 0.002266204 0.000138829 -0.001010180 4 6 0.001130708 -0.000244184 -0.002322696 5 6 -0.000110443 0.000112489 0.000500692 6 6 -0.000057012 -0.000240051 -0.000049498 7 1 0.000136766 -0.000042653 -0.000255948 8 1 0.000432711 0.000036632 -0.000582851 9 1 0.000040079 -0.000022732 -0.000112785 10 1 -0.000078307 0.000024289 0.000115376 11 6 -0.004653283 0.002109515 0.006697666 12 1 0.002496855 -0.001432406 -0.004187955 13 1 -0.000170713 -0.000266555 0.000059829 14 6 -0.004305285 -0.001212074 0.005304714 15 1 -0.000189657 0.000208619 -0.001480594 16 1 -0.000588680 -0.000020457 0.000499076 17 16 -0.000631242 -0.001101087 0.001879112 18 8 0.005785871 0.001203368 -0.003293932 19 8 -0.001178260 0.000490740 -0.001923547 ------------------------------------------------------------------- Cartesian Forces: Max 0.006697666 RMS 0.001958984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004721636 RMS 0.001099447 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00337 0.00154 0.00402 0.00797 0.00986 Eigenvalues --- 0.01070 0.01522 0.01781 0.01999 0.02209 Eigenvalues --- 0.02285 0.02429 0.02768 0.02871 0.03053 Eigenvalues --- 0.03284 0.04117 0.06083 0.07138 0.07849 Eigenvalues --- 0.08584 0.09422 0.10382 0.10598 0.10936 Eigenvalues --- 0.11145 0.11173 0.14212 0.14682 0.14977 Eigenvalues --- 0.16500 0.17425 0.24396 0.26013 0.26232 Eigenvalues --- 0.26618 0.27073 0.27405 0.27616 0.28035 Eigenvalues --- 0.28630 0.37809 0.39263 0.41086 0.43211 Eigenvalues --- 0.50435 0.55658 0.65626 0.71274 0.72350 Eigenvalues --- 0.76296 Eigenvectors required to have negative eigenvalues: R17 R18 D25 D19 D28 1 -0.69896 -0.33259 0.27343 -0.27112 0.21342 D37 D17 D38 D26 A27 1 0.20384 -0.20317 0.15181 0.13282 -0.11024 RFO step: Lambda0=5.065751468D-03 Lambda=-4.55831965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05486005 RMS(Int)= 0.00574174 Iteration 2 RMS(Cart)= 0.01126456 RMS(Int)= 0.00040245 Iteration 3 RMS(Cart)= 0.00014757 RMS(Int)= 0.00038832 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54871 -0.00001 0.00000 0.00181 0.00181 2.55053 R2 2.74997 0.00032 0.00000 -0.00259 -0.00260 2.74737 R3 2.05918 -0.00002 0.00000 0.00019 0.00019 2.05937 R4 2.77908 0.00010 0.00000 -0.00274 -0.00273 2.77635 R5 2.05865 0.00004 0.00000 0.00016 0.00016 2.05881 R6 2.79769 0.00057 0.00000 -0.00866 -0.00866 2.78903 R7 2.55396 -0.00072 0.00000 0.00681 0.00681 2.56077 R8 2.77744 -0.00014 0.00000 -0.00342 -0.00342 2.77402 R9 2.55161 -0.00021 0.00000 0.00759 0.00759 2.55920 R10 2.54831 0.00010 0.00000 0.00192 0.00191 2.55021 R11 2.06081 0.00002 0.00000 0.00017 0.00017 2.06099 R12 2.05598 0.00000 0.00000 -0.00017 -0.00017 2.05582 R13 2.04321 -0.00040 0.00000 0.00074 0.00074 2.04395 R14 2.04261 -0.00030 0.00000 0.00108 0.00108 2.04370 R15 2.04548 -0.00084 0.00000 0.00043 0.00070 2.04617 R16 2.04472 -0.00004 0.00000 0.00089 0.00089 2.04560 R17 4.44673 0.00472 0.00000 -0.19487 -0.19517 4.25156 R18 4.48684 0.00032 0.00000 -0.18687 -0.18669 4.30015 R19 2.69285 -0.00144 0.00000 0.01033 0.01033 2.70318 R20 2.68340 -0.00191 0.00000 0.00266 0.00266 2.68605 A1 2.10955 0.00001 0.00000 -0.00059 -0.00059 2.10896 A2 2.12536 0.00003 0.00000 -0.00068 -0.00069 2.12468 A3 2.04815 -0.00005 0.00000 0.00133 0.00133 2.04948 A4 2.12957 0.00000 0.00000 -0.00043 -0.00043 2.12914 A5 2.11932 0.00006 0.00000 -0.00066 -0.00067 2.11865 A6 2.03377 -0.00006 0.00000 0.00126 0.00125 2.03502 A7 2.04384 -0.00009 0.00000 0.00098 0.00096 2.04480 A8 2.09702 0.00000 0.00000 -0.00173 -0.00177 2.09525 A9 2.13905 0.00013 0.00000 -0.00037 -0.00040 2.13864 A10 2.05117 0.00007 0.00000 0.00172 0.00172 2.05289 A11 2.12988 -0.00057 0.00000 0.00011 0.00011 2.12999 A12 2.09449 0.00064 0.00000 -0.00200 -0.00200 2.09250 A13 2.13047 -0.00006 0.00000 -0.00013 -0.00016 2.13031 A14 2.03243 0.00005 0.00000 0.00147 0.00146 2.03389 A15 2.12029 0.00001 0.00000 -0.00131 -0.00132 2.11896 A16 2.10155 0.00005 0.00000 -0.00135 -0.00137 2.10019 A17 2.05187 -0.00005 0.00000 0.00158 0.00159 2.05346 A18 2.12975 0.00000 0.00000 -0.00024 -0.00023 2.12952 A19 2.16344 0.00037 0.00000 -0.00432 -0.00452 2.15893 A20 2.14341 0.00014 0.00000 -0.00338 -0.00358 2.13983 A21 1.95198 0.00028 0.00000 0.00016 -0.00005 1.95193 A22 2.17136 -0.00053 0.00000 0.00112 0.00041 2.17177 A23 2.14687 0.00069 0.00000 -0.00529 -0.00504 2.14183 A24 1.61404 0.00186 0.00000 0.06167 0.06212 1.67616 A25 1.96435 -0.00015 0.00000 0.00344 0.00368 1.96804 A26 1.77002 -0.00066 0.00000 -0.04260 -0.04263 1.72738 A27 2.28512 0.00301 0.00000 -0.00935 -0.00935 2.27577 A28 2.10296 -0.00046 0.00000 0.04541 0.04319 2.14614 A29 1.77949 0.00044 0.00000 0.08404 0.08647 1.86596 D1 -0.00477 0.00010 0.00000 -0.00048 -0.00047 -0.00524 D2 -3.11051 -0.00012 0.00000 -0.00606 -0.00605 -3.11657 D3 3.11935 0.00018 0.00000 0.00386 0.00385 3.12320 D4 0.01361 -0.00005 0.00000 -0.00173 -0.00173 0.01188 D5 0.00585 -0.00008 0.00000 -0.00479 -0.00479 0.00106 D6 -3.14066 -0.00016 0.00000 -0.00686 -0.00686 3.13567 D7 -3.11902 -0.00015 0.00000 -0.00892 -0.00892 -3.12794 D8 0.01766 -0.00024 0.00000 -0.01099 -0.01099 0.00667 D9 0.01246 0.00008 0.00000 -0.00078 -0.00077 0.01169 D10 3.06936 0.00064 0.00000 -0.01517 -0.01517 3.05419 D11 3.11986 0.00030 0.00000 0.00452 0.00452 3.12439 D12 -0.10643 0.00086 0.00000 -0.00988 -0.00987 -0.11630 D13 -0.02038 -0.00028 0.00000 0.00664 0.00664 -0.01373 D14 2.98854 0.00099 0.00000 0.00509 0.00509 2.99363 D15 -3.07507 -0.00085 0.00000 0.02148 0.02149 -3.05357 D16 -0.06616 0.00042 0.00000 0.01993 0.01994 -0.04622 D17 2.85376 0.00398 0.00000 -0.01694 -0.01692 2.83684 D18 -0.03315 -0.00017 0.00000 0.02186 0.02183 -0.01132 D19 -0.37731 0.00455 0.00000 -0.03208 -0.03205 -0.40936 D20 3.01897 0.00041 0.00000 0.00672 0.00670 3.02568 D21 0.02260 0.00032 0.00000 -0.01219 -0.01220 0.01040 D22 -3.12214 0.00034 0.00000 -0.00213 -0.00213 -3.12427 D23 -2.98912 -0.00083 0.00000 -0.01084 -0.01084 -2.99996 D24 0.14932 -0.00081 0.00000 -0.00077 -0.00077 0.14855 D25 0.22259 -0.00193 0.00000 0.05909 0.05889 0.28149 D26 -2.95904 -0.00163 0.00000 0.03476 0.03474 -2.92430 D27 -1.12074 -0.00100 0.00000 0.02417 0.02439 -1.09635 D28 -3.05489 -0.00067 0.00000 0.05778 0.05758 -2.99731 D29 0.04666 -0.00038 0.00000 0.03345 0.03343 0.08009 D30 1.88496 0.00025 0.00000 0.02287 0.02308 1.90804 D31 -0.01512 -0.00014 0.00000 0.01129 0.01128 -0.00384 D32 3.13161 -0.00006 0.00000 0.01344 0.01344 -3.13814 D33 3.12978 -0.00016 0.00000 0.00072 0.00072 3.13050 D34 -0.00668 -0.00008 0.00000 0.00287 0.00288 -0.00380 D35 1.30431 -0.00262 0.00000 -0.20004 -0.19911 1.10520 D36 -2.80767 -0.00152 0.00000 -0.19673 -0.19673 -3.00440 D37 1.36101 0.00081 0.00000 0.25131 0.25150 1.61251 D38 1.00469 0.00053 0.00000 0.17098 0.17079 1.17548 Item Value Threshold Converged? Maximum Force 0.004722 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.298770 0.001800 NO RMS Displacement 0.056558 0.001200 NO Predicted change in Energy= 2.190894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758941 1.083057 -0.553366 2 6 0 -1.664556 1.540068 0.090918 3 6 0 -0.674990 0.631209 0.685249 4 6 0 -0.916314 -0.817286 0.537315 5 6 0 -2.130410 -1.235855 -0.173768 6 6 0 -3.000737 -0.343869 -0.691535 7 1 0 -3.498986 1.761006 -0.978007 8 1 0 -1.486188 2.607083 0.219820 9 1 0 -2.299696 -2.309947 -0.258249 10 1 0 -3.901900 -0.654871 -1.215642 11 6 0 0.459740 1.128693 1.234064 12 1 0 1.089883 0.573782 1.915881 13 1 0 0.684879 2.186376 1.248638 14 6 0 0.008319 -1.739891 0.894948 15 1 0 0.862569 -1.536872 1.528564 16 1 0 -0.067906 -2.783122 0.616311 17 16 0 2.185810 0.197869 -0.558962 18 8 0 1.572590 -1.094166 -0.587557 19 8 0 3.380219 0.636734 0.074408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349681 0.000000 3 C 2.466006 1.469182 0.000000 4 C 2.862894 2.513216 1.475893 0.000000 5 C 2.432385 2.827159 2.518350 1.467947 0.000000 6 C 1.453847 2.438612 2.873222 2.465565 1.349515 7 H 1.089772 2.134607 3.466672 3.951453 3.391309 8 H 2.130815 1.089473 2.186034 3.485952 3.916390 9 H 3.436636 3.917644 3.490022 2.185109 1.090627 10 H 2.182970 3.395669 3.959841 3.465972 2.135702 11 C 3.681969 2.447171 1.355102 2.483107 3.779148 12 H 4.601086 3.442548 2.152332 2.803631 4.244021 13 H 4.040350 2.697754 2.141307 3.477324 4.654112 14 C 4.210032 3.768701 2.476489 1.354270 2.443433 15 H 4.930902 4.233290 2.788519 2.159816 3.456366 16 H 4.853571 4.638458 3.468567 2.142556 2.696698 17 S 5.023361 4.129063 3.149607 3.443188 4.564395 18 O 4.848054 4.228313 3.106215 2.745294 3.728740 19 O 6.187293 5.125041 4.100961 4.559458 5.825394 6 7 8 9 10 6 C 0.000000 7 H 2.181930 0.000000 8 H 3.439846 2.490379 0.000000 9 H 2.131820 4.304533 5.006748 0.000000 10 H 1.087891 2.460747 4.305411 2.494580 0.000000 11 C 4.225076 4.578710 2.645934 4.654646 5.310939 12 H 4.936990 5.553540 3.694195 4.952978 6.019463 13 H 4.873415 4.758530 2.439056 5.603152 5.931602 14 C 3.676985 5.297681 4.646023 2.642302 4.574021 15 H 4.612724 6.015152 4.939821 3.713525 5.568551 16 H 4.032606 5.912973 5.587757 2.443284 4.752369 17 S 5.216448 5.910660 4.460312 5.147751 6.182121 18 O 4.635631 5.833124 4.869007 4.071998 5.527885 19 O 6.501142 7.049470 5.252175 6.407420 7.507446 11 12 13 14 15 11 C 0.000000 12 H 1.081610 0.000000 13 H 1.081477 1.791563 0.000000 14 C 2.923620 2.750486 3.999800 0.000000 15 H 2.711869 2.157904 3.737981 1.082788 0.000000 16 H 3.995287 3.781292 5.065810 1.082487 1.803089 17 S 2.657196 2.732621 3.078047 3.257336 3.019613 18 O 3.081857 3.046681 3.862849 2.249828 2.275541 19 O 3.180570 2.939494 3.323412 4.206108 3.630109 16 17 18 19 16 H 0.000000 17 S 3.917501 0.000000 18 O 2.644446 1.430459 0.000000 19 O 4.886578 1.421398 2.588772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782545 -1.082561 -0.551752 2 6 0 1.667690 -1.551593 0.047201 3 6 0 0.673417 -0.655156 0.652444 4 6 0 0.933770 0.795102 0.567431 5 6 0 2.169541 1.226937 -0.096840 6 6 0 3.042896 0.345760 -0.627846 7 1 0 3.525635 -1.751995 -0.984507 8 1 0 1.474810 -2.620677 0.129718 9 1 0 2.352315 2.301464 -0.134926 10 1 0 3.960060 0.666464 -1.117199 11 6 0 -0.479830 -1.160436 1.153458 12 1 0 -1.120757 -0.625244 1.840963 13 1 0 -0.716525 -2.215194 1.120994 14 6 0 0.010431 1.713747 0.938353 15 1 0 -0.861405 1.496121 1.542481 16 1 0 0.104669 2.766093 0.702837 17 16 0 -2.150824 -0.140405 -0.643208 18 8 0 -1.523342 1.144547 -0.606081 19 8 0 -3.365203 -0.589717 -0.056884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618820 0.6398194 0.5602983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3473412561 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001693 0.000441 -0.000877 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.511877888192E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9999 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 0.000057976 0.000591392 0.000549160 2 6 -0.000505864 0.000100483 -0.000771120 3 6 0.003788920 0.000884923 -0.000782300 4 6 0.001518456 -0.001338919 -0.002165623 5 6 -0.000362808 0.000197819 0.000183852 6 6 -0.000014608 -0.000495652 0.000115216 7 1 0.000078027 -0.000061735 -0.000125679 8 1 0.000320218 -0.000002843 -0.000395459 9 1 0.000121917 -0.000003203 -0.000210311 10 1 0.000013907 0.000036238 -0.000009282 11 6 -0.005249798 0.001188790 0.006453583 12 1 0.002487228 -0.001269047 -0.004307457 13 1 0.000207918 -0.000603545 -0.000467724 14 6 -0.005364683 -0.000820149 0.005615670 15 1 0.000016961 0.000325716 -0.001344947 16 1 -0.000535646 -0.000151516 0.000823987 17 16 -0.000128342 -0.001475680 0.002364775 18 8 0.005547498 0.002559577 -0.003925253 19 8 -0.001997277 0.000337352 -0.001601088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453583 RMS 0.002117355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004431278 RMS 0.001277048 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00572 -0.00013 0.00262 0.00793 0.00993 Eigenvalues --- 0.01075 0.01458 0.01806 0.01994 0.02226 Eigenvalues --- 0.02295 0.02496 0.02786 0.02920 0.03055 Eigenvalues --- 0.03306 0.04142 0.06067 0.07144 0.07879 Eigenvalues --- 0.08586 0.09454 0.10383 0.10600 0.10936 Eigenvalues --- 0.11146 0.11174 0.14294 0.14683 0.14995 Eigenvalues --- 0.16502 0.17519 0.24749 0.26143 0.26236 Eigenvalues --- 0.26662 0.27225 0.27440 0.27639 0.28036 Eigenvalues --- 0.29150 0.37817 0.39262 0.41288 0.43262 Eigenvalues --- 0.50446 0.55827 0.65627 0.71300 0.72353 Eigenvalues --- 0.76482 Eigenvectors required to have negative eigenvalues: R17 D14 R18 D37 D16 1 0.37917 0.26167 0.24433 0.24045 0.22019 D25 D13 D38 D35 D19 1 -0.21795 0.21564 0.21093 -0.19366 0.18569 RFO step: Lambda0=3.708338078D-03 Lambda=-5.67656794D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.15004988 RMS(Int)= 0.00940201 Iteration 2 RMS(Cart)= 0.01761308 RMS(Int)= 0.00132534 Iteration 3 RMS(Cart)= 0.00014777 RMS(Int)= 0.00131828 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00131828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55053 -0.00011 0.00000 -0.00323 -0.00267 2.54786 R2 2.74737 0.00073 0.00000 0.00393 0.00510 2.75247 R3 2.05937 -0.00004 0.00000 -0.00054 -0.00054 2.05883 R4 2.77635 0.00039 0.00000 0.00579 0.00522 2.78157 R5 2.05881 0.00000 0.00000 -0.00012 -0.00012 2.05869 R6 2.78903 0.00029 0.00000 0.01088 0.00973 2.79876 R7 2.56077 -0.00171 0.00000 -0.01223 -0.01223 2.54854 R8 2.77402 -0.00010 0.00000 0.00924 0.00873 2.78275 R9 2.55920 -0.00170 0.00000 -0.01064 -0.01064 2.54856 R10 2.55021 0.00002 0.00000 -0.00367 -0.00305 2.54717 R11 2.06099 0.00000 0.00000 -0.00053 -0.00053 2.06046 R12 2.05582 -0.00002 0.00000 0.00021 0.00021 2.05602 R13 2.04395 -0.00062 0.00000 -0.00157 -0.00157 2.04238 R14 2.04370 -0.00055 0.00000 -0.00146 -0.00146 2.04224 R15 2.04617 -0.00111 0.00000 0.00029 0.00109 2.04727 R16 2.04560 -0.00003 0.00000 -0.00006 -0.00006 2.04554 R17 4.25156 0.00407 0.00000 0.26023 0.26005 4.51161 R18 4.30015 0.00098 0.00000 -0.06510 -0.06531 4.23484 R19 2.70318 -0.00192 0.00000 -0.01655 -0.01655 2.68663 R20 2.68605 -0.00229 0.00000 -0.00396 -0.00396 2.68209 A1 2.10896 0.00015 0.00000 -0.00052 -0.00182 2.10714 A2 2.12468 -0.00003 0.00000 0.00175 0.00239 2.12707 A3 2.04948 -0.00012 0.00000 -0.00115 -0.00051 2.04897 A4 2.12914 -0.00025 0.00000 0.00238 -0.00066 2.12848 A5 2.11865 0.00020 0.00000 -0.00053 0.00098 2.11963 A6 2.03502 0.00005 0.00000 -0.00173 -0.00022 2.03480 A7 2.04480 -0.00010 0.00000 -0.00184 -0.00675 2.03805 A8 2.09525 0.00100 0.00000 -0.00359 -0.00123 2.09402 A9 2.13864 -0.00088 0.00000 0.00748 0.00981 2.14845 A10 2.05289 0.00047 0.00000 -0.00609 -0.01089 2.04200 A11 2.12999 -0.00284 0.00000 0.02058 0.02285 2.15284 A12 2.09250 0.00246 0.00000 -0.01146 -0.00926 2.08323 A13 2.13031 -0.00042 0.00000 0.00285 -0.00004 2.13027 A14 2.03389 0.00021 0.00000 -0.00301 -0.00157 2.03232 A15 2.11896 0.00021 0.00000 0.00015 0.00160 2.12056 A16 2.10019 0.00015 0.00000 0.00104 -0.00017 2.10001 A17 2.05346 -0.00011 0.00000 -0.00212 -0.00152 2.05194 A18 2.12952 -0.00004 0.00000 0.00105 0.00166 2.13118 A19 2.15893 0.00066 0.00000 -0.00470 -0.00505 2.15388 A20 2.13983 0.00028 0.00000 0.00985 0.00950 2.14933 A21 1.95193 0.00014 0.00000 0.00657 0.00622 1.95815 A22 2.17177 -0.00059 0.00000 0.01355 0.01397 2.18574 A23 2.14183 0.00130 0.00000 -0.00898 -0.01085 2.13097 A24 1.67616 -0.00211 0.00000 0.02863 0.02781 1.70397 A25 1.96804 -0.00063 0.00000 -0.00338 -0.00216 1.96588 A26 1.72738 0.00194 0.00000 0.09883 0.09835 1.82574 A27 2.27577 0.00317 0.00000 0.00526 0.00526 2.28103 A28 2.14614 -0.00275 0.00000 0.01383 0.01076 2.15691 A29 1.86596 -0.00119 0.00000 0.00352 0.00704 1.87300 D1 -0.00524 -0.00004 0.00000 -0.00393 -0.00396 -0.00920 D2 -3.11657 -0.00028 0.00000 -0.00853 -0.00842 -3.12499 D3 3.12320 0.00014 0.00000 0.00374 0.00362 3.12683 D4 0.01188 -0.00009 0.00000 -0.00085 -0.00084 0.01104 D5 0.00106 0.00007 0.00000 -0.07705 -0.07721 -0.07615 D6 3.13567 0.00007 0.00000 -0.08105 -0.08123 3.05444 D7 -3.12794 -0.00011 0.00000 -0.08443 -0.08448 3.07077 D8 0.00667 -0.00010 0.00000 -0.08843 -0.08850 -0.08183 D9 0.01169 -0.00004 0.00000 0.14700 0.14709 0.15878 D10 3.05419 0.00013 0.00000 0.17001 0.17024 -3.05875 D11 3.12439 0.00018 0.00000 0.15140 0.15137 -3.00743 D12 -0.11630 0.00036 0.00000 0.17441 0.17452 0.05822 D13 -0.01373 0.00009 0.00000 -0.20755 -0.20706 -0.22080 D14 2.99363 0.00098 0.00000 -0.18274 -0.18219 2.81144 D15 -3.05357 -0.00020 0.00000 -0.23048 -0.23029 2.99932 D16 -0.04622 0.00068 0.00000 -0.20567 -0.20541 -0.25163 D17 2.83684 0.00419 0.00000 0.07487 0.07492 2.91175 D18 -0.01132 -0.00059 0.00000 0.02198 0.02197 0.01065 D19 -0.40936 0.00443 0.00000 0.09856 0.09858 -0.31078 D20 3.02568 -0.00035 0.00000 0.04568 0.04563 3.07130 D21 0.01040 -0.00007 0.00000 0.13847 0.13832 0.14873 D22 -3.12427 -0.00004 0.00000 0.14037 0.14011 -2.98416 D23 -2.99996 -0.00052 0.00000 0.11165 0.11189 -2.88807 D24 0.14855 -0.00049 0.00000 0.11356 0.11368 0.26223 D25 0.28149 -0.00214 0.00000 -0.04565 -0.04528 0.23621 D26 -2.92430 -0.00057 0.00000 -0.02114 -0.02070 -2.94500 D27 -1.09635 0.00070 0.00000 0.11683 0.11667 -0.97968 D28 -2.99731 -0.00140 0.00000 -0.01982 -0.01988 -3.01719 D29 0.08009 0.00017 0.00000 0.00470 0.00470 0.08479 D30 1.90804 0.00145 0.00000 0.14266 0.14207 2.05011 D31 -0.00384 -0.00001 0.00000 0.00547 0.00527 0.00142 D32 -3.13814 -0.00001 0.00000 0.00966 0.00949 -3.12866 D33 3.13050 -0.00004 0.00000 0.00346 0.00337 3.13387 D34 -0.00380 -0.00004 0.00000 0.00765 0.00759 0.00379 D35 1.10520 -0.00284 0.00000 0.05405 0.05182 1.15702 D36 -3.00440 -0.00158 0.00000 0.07572 0.07873 -2.92567 D37 1.61251 0.00023 0.00000 -0.22583 -0.22711 1.38539 D38 1.17548 0.00018 0.00000 -0.20679 -0.20551 0.96997 Item Value Threshold Converged? Maximum Force 0.004431 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.457041 0.001800 NO RMS Displacement 0.157406 0.001200 NO Predicted change in Energy=-1.908346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736932 1.066578 -0.610279 2 6 0 -1.610471 1.520277 -0.024556 3 6 0 -0.676319 0.619328 0.669903 4 6 0 -0.917126 -0.834474 0.521737 5 6 0 -2.209637 -1.242741 -0.053748 6 6 0 -3.068999 -0.351412 -0.586544 7 1 0 -3.434268 1.736444 -1.112257 8 1 0 -1.358401 2.580121 -0.022035 9 1 0 -2.441722 -2.307553 -0.019516 10 1 0 -4.029295 -0.650679 -1.001291 11 6 0 0.388494 1.126528 1.323905 12 1 0 0.989321 0.554366 2.016523 13 1 0 0.598979 2.185115 1.378799 14 6 0 0.021802 -1.770481 0.768985 15 1 0 0.956745 -1.596118 1.287794 16 1 0 -0.111409 -2.807166 0.487472 17 16 0 2.356893 0.294375 -0.557553 18 8 0 1.689972 -0.949475 -0.728695 19 8 0 3.435756 0.656965 0.290386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348269 0.000000 3 C 2.466784 1.471945 0.000000 4 C 2.864813 2.514760 1.481041 0.000000 5 C 2.433254 2.827388 2.518340 1.472565 0.000000 6 C 1.456547 2.438515 2.871570 2.468237 1.347903 7 H 1.089486 2.134493 3.468477 3.951653 3.390532 8 H 2.130068 1.089411 2.188316 3.485667 3.916617 9 H 3.438155 3.917051 3.486916 2.187992 1.090349 10 H 2.184506 3.393784 3.955788 3.469725 2.135306 11 C 3.675996 2.443204 1.348628 2.488704 3.776460 12 H 4.587745 3.443530 2.142886 2.792454 4.212949 13 H 4.041764 2.700570 2.140235 3.485835 4.657328 14 C 4.190690 3.758073 2.491662 1.348639 2.436128 15 H 4.933141 4.245560 2.820796 2.162946 3.456962 16 H 4.806695 4.608266 3.477537 2.131165 2.672621 17 S 5.152294 4.186514 3.288255 3.627446 4.844558 18 O 4.865796 4.181914 3.164893 2.893745 3.968439 19 O 6.251484 5.129220 4.129723 4.607114 5.966387 6 7 8 9 10 6 C 0.000000 7 H 2.183790 0.000000 8 H 3.440741 2.491907 0.000000 9 H 2.131076 4.305014 5.006291 0.000000 10 H 1.088000 2.462666 4.304728 2.495897 0.000000 11 C 4.217627 4.573882 2.641237 4.648421 5.299232 12 H 4.905746 5.545693 3.710957 4.909999 5.978782 13 H 4.873459 4.761696 2.439202 5.602251 5.926843 14 C 3.661183 5.270865 4.632323 2.641805 4.560616 15 H 4.611838 6.012255 4.951417 3.710092 5.567258 16 H 3.991437 5.851916 5.553148 2.436598 4.713457 17 S 5.464264 5.993731 4.394864 5.485091 6.470968 18 O 4.798509 5.798199 4.716990 4.406610 5.733550 19 O 6.640607 7.094358 5.174947 6.590081 7.688000 11 12 13 14 15 11 C 0.000000 12 H 1.080779 0.000000 13 H 1.080704 1.793990 0.000000 14 C 2.972383 2.810223 4.043729 0.000000 15 H 2.781550 2.270834 3.799210 1.083367 0.000000 16 H 4.052589 3.853504 5.120740 1.082456 1.802250 17 S 2.847272 2.926383 3.227169 3.387622 2.989930 18 O 3.196372 3.207595 3.931596 2.387443 2.240981 19 O 3.251839 2.995851 3.401057 4.216234 3.495240 16 17 18 19 16 H 0.000000 17 S 4.099286 0.000000 18 O 2.859205 1.421701 0.000000 19 O 4.961999 1.419302 2.582041 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768114 -1.121613 -0.604757 2 6 0 1.612306 -1.547437 -0.056478 3 6 0 0.696183 -0.630003 0.640412 4 6 0 0.993971 0.817027 0.535965 5 6 0 2.313752 1.190967 0.000432 6 6 0 3.151746 0.281836 -0.536308 7 1 0 3.451709 -1.804206 -1.108489 8 1 0 1.321227 -2.596784 -0.087476 9 1 0 2.584194 2.245090 0.067845 10 1 0 4.131854 0.555277 -0.921488 11 6 0 -0.401606 -1.113329 1.256897 12 1 0 -0.996837 -0.536818 1.950740 13 1 0 -0.652313 -2.164314 1.279203 14 6 0 0.084792 1.781049 0.786726 15 1 0 -0.867793 1.628781 1.279758 16 1 0 0.262771 2.818828 0.535634 17 16 0 -2.293517 -0.160174 -0.645504 18 8 0 -1.577249 1.061695 -0.768919 19 8 0 -3.404512 -0.503449 0.168295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9683993 0.6056555 0.5371226 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9312390749 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.017170 -0.006774 0.007534 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.619306732636E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227315 0.000464265 0.000112296 2 6 -0.000625543 0.000190481 -0.000957526 3 6 0.004245868 0.000405725 -0.000954096 4 6 -0.000160773 -0.001471365 -0.002865003 5 6 -0.000497889 0.000523664 -0.000012938 6 6 -0.000215242 -0.000268441 0.000458665 7 1 -0.000064020 -0.000108420 0.000200566 8 1 0.000074683 -0.000084064 0.000091476 9 1 0.000274206 -0.000014733 -0.000492682 10 1 0.000250144 0.000030874 -0.000390638 11 6 -0.005884101 0.000233099 0.007293956 12 1 0.003240220 -0.000880376 -0.004028416 13 1 0.000641311 -0.000711448 -0.000959084 14 6 -0.004924273 -0.000253235 0.007246700 15 1 -0.001061094 0.000775712 -0.002340782 16 1 0.000250063 -0.000489632 0.001374247 17 16 0.000972271 -0.001240762 0.003659153 18 8 0.004972439 0.001964329 -0.004771044 19 8 -0.001715583 0.000934326 -0.002664849 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293956 RMS 0.002347711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005039248 RMS 0.001505658 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00506 0.00113 0.00383 0.00771 0.00842 Eigenvalues --- 0.01010 0.01358 0.01811 0.01998 0.02232 Eigenvalues --- 0.02296 0.02538 0.02801 0.02968 0.03058 Eigenvalues --- 0.03336 0.04193 0.06016 0.07161 0.07863 Eigenvalues --- 0.08589 0.09427 0.10383 0.10602 0.10936 Eigenvalues --- 0.11146 0.11174 0.14142 0.14671 0.14903 Eigenvalues --- 0.16381 0.17434 0.24610 0.26114 0.26223 Eigenvalues --- 0.26666 0.27203 0.27410 0.27613 0.28035 Eigenvalues --- 0.29048 0.37741 0.39235 0.41269 0.43183 Eigenvalues --- 0.50422 0.55773 0.65543 0.71265 0.72337 Eigenvalues --- 0.76429 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D35 D17 1 -0.67908 -0.31027 0.28718 0.24711 -0.23533 A29 D28 D36 A27 D26 1 -0.21282 0.20942 0.20056 -0.13829 0.10558 RFO step: Lambda0=6.948308265D-03 Lambda=-1.91949414D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.05922727 RMS(Int)= 0.00699913 Iteration 2 RMS(Cart)= 0.01191439 RMS(Int)= 0.00042429 Iteration 3 RMS(Cart)= 0.00005721 RMS(Int)= 0.00042095 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00042095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54786 -0.00003 0.00000 0.00348 0.00350 2.55136 R2 2.75247 0.00065 0.00000 -0.00486 -0.00484 2.74764 R3 2.05883 -0.00012 0.00000 0.00056 0.00056 2.05939 R4 2.78157 0.00052 0.00000 -0.00641 -0.00642 2.77515 R5 2.05869 -0.00006 0.00000 -0.00018 -0.00018 2.05850 R6 2.79876 -0.00076 0.00000 -0.01154 -0.01156 2.78720 R7 2.54854 -0.00097 0.00000 0.01370 0.01370 2.56224 R8 2.78275 -0.00006 0.00000 -0.00918 -0.00920 2.77355 R9 2.54856 -0.00176 0.00000 0.01295 0.01295 2.56151 R10 2.54717 0.00010 0.00000 0.00370 0.00370 2.55087 R11 2.06046 -0.00006 0.00000 0.00008 0.00008 2.06054 R12 2.05602 -0.00008 0.00000 -0.00021 -0.00021 2.05581 R13 2.04238 -0.00031 0.00000 0.00140 0.00140 2.04377 R14 2.04224 -0.00062 0.00000 0.00119 0.00119 2.04342 R15 2.04727 -0.00187 0.00000 -0.00147 -0.00092 2.04634 R16 2.04554 0.00008 0.00000 0.00060 0.00060 2.04614 R17 4.51161 0.00495 0.00000 -0.26040 -0.26057 4.25104 R18 4.23484 0.00099 0.00000 0.03206 0.03197 4.26681 R19 2.68663 -0.00050 0.00000 0.02006 0.02006 2.70668 R20 2.68209 -0.00266 0.00000 0.00684 0.00684 2.68894 A1 2.10714 0.00017 0.00000 0.00147 0.00140 2.10854 A2 2.12707 -0.00001 0.00000 -0.00246 -0.00243 2.12464 A3 2.04897 -0.00017 0.00000 0.00101 0.00104 2.05001 A4 2.12848 -0.00036 0.00000 -0.00190 -0.00199 2.12649 A5 2.11963 0.00031 0.00000 -0.00072 -0.00067 2.11896 A6 2.03480 0.00005 0.00000 0.00266 0.00271 2.03751 A7 2.03805 -0.00005 0.00000 0.00287 0.00265 2.04070 A8 2.09402 0.00191 0.00000 0.00311 0.00308 2.09710 A9 2.14845 -0.00183 0.00000 -0.00777 -0.00781 2.14064 A10 2.04200 0.00084 0.00000 0.00886 0.00862 2.05062 A11 2.15284 -0.00495 0.00000 -0.02003 -0.02002 2.13283 A12 2.08323 0.00418 0.00000 0.00887 0.00882 2.09206 A13 2.13027 -0.00065 0.00000 -0.00275 -0.00288 2.12739 A14 2.03232 0.00031 0.00000 0.00324 0.00330 2.03562 A15 2.12056 0.00035 0.00000 -0.00051 -0.00045 2.12012 A16 2.10001 0.00012 0.00000 -0.00061 -0.00070 2.09931 A17 2.05194 -0.00013 0.00000 0.00205 0.00210 2.05403 A18 2.13118 0.00001 0.00000 -0.00140 -0.00136 2.12982 A19 2.15388 0.00098 0.00000 -0.00019 -0.00076 2.15312 A20 2.14933 0.00016 0.00000 -0.00905 -0.00963 2.13971 A21 1.95815 -0.00012 0.00000 -0.00304 -0.00363 1.95451 A22 2.18574 -0.00175 0.00000 -0.00902 -0.00940 2.17634 A23 2.13097 0.00210 0.00000 0.00842 0.00732 2.13829 A24 1.70397 -0.00069 0.00000 -0.01861 -0.01874 1.68523 A25 1.96588 -0.00031 0.00000 -0.00129 -0.00132 1.96456 A26 1.82574 0.00042 0.00000 -0.05918 -0.05929 1.76644 A27 2.28103 0.00504 0.00000 -0.02403 -0.02403 2.25700 A28 2.15691 -0.00112 0.00000 -0.05889 -0.06080 2.09611 A29 1.87300 -0.00001 0.00000 -0.10232 -0.10017 1.77283 D1 -0.00920 -0.00001 0.00000 -0.00731 -0.00735 -0.01655 D2 -3.12499 -0.00009 0.00000 -0.00951 -0.00949 -3.13448 D3 3.12683 0.00008 0.00000 -0.00391 -0.00396 3.12286 D4 0.01104 0.00000 0.00000 -0.00611 -0.00611 0.00493 D5 -0.07615 0.00026 0.00000 0.01683 0.01676 -0.05939 D6 3.05444 0.00033 0.00000 0.02068 0.02066 3.07510 D7 3.07077 0.00018 0.00000 0.01358 0.01353 3.08430 D8 -0.08183 0.00025 0.00000 0.01743 0.01743 -0.06440 D9 0.15878 -0.00036 0.00000 -0.02300 -0.02289 0.13589 D10 -3.05875 0.00003 0.00000 -0.04881 -0.04878 -3.10753 D11 -3.00743 -0.00027 0.00000 -0.02094 -0.02089 -3.02832 D12 0.05822 0.00011 0.00000 -0.04675 -0.04677 0.01144 D13 -0.22080 0.00034 0.00000 0.04208 0.04217 -0.17863 D14 2.81144 0.00144 0.00000 0.01818 0.01838 2.82982 D15 2.99932 -0.00024 0.00000 0.06824 0.06822 3.06754 D16 -0.25163 0.00086 0.00000 0.04434 0.04444 -0.20719 D17 2.91175 0.00420 0.00000 -0.05880 -0.05878 2.85298 D18 0.01065 -0.00129 0.00000 0.00827 0.00816 0.01881 D19 -0.31078 0.00470 0.00000 -0.08580 -0.08569 -0.39647 D20 3.07130 -0.00078 0.00000 -0.01872 -0.01875 3.05255 D21 0.14873 -0.00016 0.00000 -0.03556 -0.03562 0.11310 D22 -2.98416 -0.00030 0.00000 -0.03270 -0.03281 -3.01697 D23 -2.88807 -0.00063 0.00000 -0.01076 -0.01052 -2.89859 D24 0.26223 -0.00076 0.00000 -0.00790 -0.00771 0.25452 D25 0.23621 -0.00275 0.00000 0.09112 0.09104 0.32725 D26 -2.94500 -0.00140 0.00000 0.02748 0.02751 -2.91749 D27 -0.97968 -0.00053 0.00000 -0.05666 -0.05674 -1.03642 D28 -3.01719 -0.00184 0.00000 0.06662 0.06663 -2.95056 D29 0.08479 -0.00049 0.00000 0.00298 0.00310 0.08789 D30 2.05011 0.00038 0.00000 -0.08115 -0.08115 1.96896 D31 0.00142 -0.00011 0.00000 0.00622 0.00621 0.00764 D32 -3.12866 -0.00019 0.00000 0.00216 0.00212 -3.12653 D33 3.13387 0.00003 0.00000 0.00323 0.00329 3.13716 D34 0.00379 -0.00005 0.00000 -0.00082 -0.00080 0.00299 D35 1.15702 -0.00271 0.00000 0.08613 0.08541 1.24243 D36 -2.92567 -0.00055 0.00000 0.06647 0.06754 -2.85814 D37 1.38539 0.00036 0.00000 0.06057 0.05949 1.44489 D38 0.96997 0.00080 0.00000 0.08390 0.08498 1.05495 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.272116 0.001800 NO RMS Displacement 0.066264 0.001200 NO Predicted change in Energy= 2.160369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738730 1.066775 -0.595230 2 6 0 -1.618273 1.528240 0.000128 3 6 0 -0.672257 0.629167 0.673446 4 6 0 -0.904185 -0.819470 0.521574 5 6 0 -2.171924 -1.242742 -0.084906 6 6 0 -3.043052 -0.354937 -0.609371 7 1 0 -3.448265 1.737355 -1.079490 8 1 0 -1.384023 2.591839 0.022191 9 1 0 -2.382212 -2.312659 -0.081501 10 1 0 -3.989528 -0.664948 -1.047073 11 6 0 0.422372 1.133567 1.294556 12 1 0 1.007440 0.576915 2.013941 13 1 0 0.632342 2.193532 1.335378 14 6 0 0.060719 -1.736293 0.778003 15 1 0 0.947726 -1.548469 1.370089 16 1 0 -0.028247 -2.773601 0.480557 17 16 0 2.223976 0.267019 -0.506797 18 8 0 1.545974 -0.974734 -0.730155 19 8 0 3.383531 0.533439 0.273693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350121 0.000000 3 C 2.464011 1.468548 0.000000 4 C 2.858448 2.508698 1.474925 0.000000 5 C 2.432194 2.827030 2.515580 1.467699 0.000000 6 C 1.453986 2.438819 2.869625 2.463652 1.349861 7 H 1.089782 2.134989 3.465124 3.946277 3.391050 8 H 2.131258 1.089313 2.186967 3.480898 3.916155 9 H 3.436800 3.916985 3.485431 2.185835 1.090392 10 H 2.183465 3.395519 3.954643 3.464660 2.136187 11 C 3.683520 2.448579 1.355880 2.484272 3.778906 12 H 4.591462 3.443084 2.149660 2.798457 4.221927 13 H 4.044869 2.700143 2.141815 3.478703 4.657156 14 C 4.192836 3.752503 2.478626 1.355493 2.443952 15 H 4.928685 4.234062 2.802098 2.163560 3.455820 16 H 4.822087 4.611380 3.468542 2.141863 2.694184 17 S 5.027513 4.075601 3.148379 3.467477 4.667045 18 O 4.748121 4.100079 3.076222 2.755760 3.782981 19 O 6.206574 5.107104 4.076565 4.502923 5.843500 6 7 8 9 10 6 C 0.000000 7 H 2.182405 0.000000 8 H 3.440165 2.490972 0.000000 9 H 2.132612 4.305237 5.006120 0.000000 10 H 1.087890 2.462737 4.305652 2.496147 0.000000 11 C 4.224896 4.580664 2.647363 4.651419 5.308742 12 H 4.914936 5.547003 3.707571 4.922423 5.990135 13 H 4.877014 4.763512 2.439024 5.603646 5.933689 14 C 3.669652 5.275365 4.625069 2.653083 4.569812 15 H 4.611842 6.010142 4.939234 3.712086 5.567742 16 H 4.015835 5.871881 5.553033 2.463640 4.740444 17 S 5.304615 5.887630 4.324612 5.296469 6.306194 18 O 4.632267 5.693846 4.676681 4.200171 5.553214 19 O 6.547517 7.067811 5.199022 6.439738 7.585680 11 12 13 14 15 11 C 0.000000 12 H 1.081518 0.000000 13 H 1.081333 1.792930 0.000000 14 C 2.938319 2.788325 4.010106 0.000000 15 H 2.734048 2.221569 3.755429 1.082878 0.000000 16 H 4.016418 3.827515 5.083258 1.082772 1.801316 17 S 2.691014 2.816046 3.104571 3.216155 2.906461 18 O 3.131592 3.198077 3.890895 2.249555 2.257897 19 O 3.189166 2.945532 3.384099 4.055502 3.386676 16 17 18 19 16 H 0.000000 17 S 3.910594 0.000000 18 O 2.679537 1.432315 0.000000 19 O 4.756000 1.422924 2.580487 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765604 -1.077158 -0.578117 2 6 0 1.614839 -1.540517 -0.045326 3 6 0 0.662869 -0.652373 0.634077 4 6 0 0.929369 0.796246 0.557365 5 6 0 2.226926 1.218752 0.017020 6 6 0 3.098799 0.336770 -0.515963 7 1 0 3.478914 -1.740483 -1.066804 8 1 0 1.358570 -2.598668 -0.080597 9 1 0 2.458440 2.282586 0.077143 10 1 0 4.066858 0.645534 -0.904591 11 6 0 -0.463906 -1.160338 1.191534 12 1 0 -1.063845 -0.624132 1.914194 13 1 0 -0.696537 -2.216237 1.176032 14 6 0 -0.025703 1.721362 0.820725 15 1 0 -0.937595 1.526360 1.371228 16 1 0 0.095062 2.768862 0.574642 17 16 0 -2.179873 -0.174243 -0.631821 18 8 0 -1.469217 1.061260 -0.773337 19 8 0 -3.372618 -0.450312 0.093339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084955 0.6349535 0.5598297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4621133923 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.009938 0.007654 -0.004183 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.366412303038E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9999 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 0.000749327 0.001078671 0.000150530 2 6 -0.001405232 0.000340918 -0.001232582 3 6 0.007122615 0.001732966 0.000306726 4 6 0.002482947 -0.003347256 -0.002200125 5 6 -0.001131032 0.000600085 -0.000705593 6 6 -0.000063793 -0.001074819 0.000649482 7 1 -0.000053992 -0.000107043 0.000157061 8 1 -0.000027645 -0.000046267 0.000248346 9 1 0.000310905 -0.000003083 -0.000492483 10 1 0.000172007 0.000051415 -0.000274372 11 6 -0.007819758 0.000263751 0.005814069 12 1 0.003304074 -0.001087051 -0.004653124 13 1 0.000853778 -0.000941653 -0.001066197 14 6 -0.007903008 -0.000595561 0.008742982 15 1 -0.000039723 0.000604696 -0.002281192 16 1 -0.000301820 0.000024517 0.000424183 17 16 -0.000637969 -0.002844395 0.002596288 18 8 0.006605698 0.004364867 -0.003942176 19 8 -0.002217379 0.000985242 -0.002241823 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742982 RMS 0.002861307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004963870 RMS 0.001782681 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00086 0.00388 0.00648 0.00796 0.00960 Eigenvalues --- 0.01027 0.01340 0.01816 0.02003 0.02236 Eigenvalues --- 0.02298 0.02566 0.02809 0.03035 0.03124 Eigenvalues --- 0.03369 0.04272 0.06041 0.07185 0.07869 Eigenvalues --- 0.08629 0.09485 0.10384 0.10603 0.10937 Eigenvalues --- 0.11147 0.11175 0.14217 0.14675 0.14968 Eigenvalues --- 0.16414 0.17543 0.24895 0.26190 0.26242 Eigenvalues --- 0.26696 0.27320 0.27470 0.27652 0.28035 Eigenvalues --- 0.29886 0.37945 0.39243 0.41672 0.43305 Eigenvalues --- 0.50499 0.56184 0.65569 0.71345 0.72350 Eigenvalues --- 0.77236 Eigenvectors required to have negative eigenvalues: R17 D37 D38 D15 D19 1 0.49513 -0.35757 -0.34042 -0.24408 0.20156 D16 D13 D10 D12 D25 1 -0.19884 -0.18327 0.18080 0.17664 -0.16364 RFO step: Lambda0=3.161558774D-03 Lambda=-6.27349936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18708243 RMS(Int)= 0.04337842 Iteration 2 RMS(Cart)= 0.04673283 RMS(Int)= 0.00861294 Iteration 3 RMS(Cart)= 0.01078744 RMS(Int)= 0.00225473 Iteration 4 RMS(Cart)= 0.00028838 RMS(Int)= 0.00224169 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00224169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55136 -0.00039 0.00000 0.00008 0.00103 2.55238 R2 2.74764 0.00120 0.00000 -0.00300 -0.00109 2.74655 R3 2.05939 -0.00010 0.00000 0.00070 0.00070 2.06009 R4 2.77515 0.00105 0.00000 -0.00158 -0.00249 2.77266 R5 2.05850 -0.00005 0.00000 0.00066 0.00066 2.05917 R6 2.78720 0.00039 0.00000 -0.00097 -0.00289 2.78432 R7 2.56224 -0.00357 0.00000 0.00379 0.00379 2.56603 R8 2.77355 0.00049 0.00000 -0.00537 -0.00623 2.76732 R9 2.56151 -0.00429 0.00000 0.00197 0.00197 2.56348 R10 2.55087 -0.00031 0.00000 0.00051 0.00151 2.55237 R11 2.06054 -0.00006 0.00000 0.00108 0.00108 2.06162 R12 2.05581 -0.00005 0.00000 0.00017 0.00017 2.05599 R13 2.04377 -0.00075 0.00000 -0.00008 -0.00008 2.04370 R14 2.04342 -0.00080 0.00000 0.00134 0.00134 2.04477 R15 2.04634 -0.00151 0.00000 -0.00317 -0.00103 2.04532 R16 2.04614 -0.00012 0.00000 0.00043 0.00043 2.04657 R17 4.25104 0.00483 0.00000 -0.13025 -0.12989 4.12115 R18 4.26681 0.00105 0.00000 0.16564 0.16432 4.43113 R19 2.70668 -0.00291 0.00000 0.00570 0.00570 2.71239 R20 2.68894 -0.00285 0.00000 -0.00143 -0.00143 2.68750 A1 2.10854 0.00030 0.00000 0.00313 0.00125 2.10978 A2 2.12464 -0.00007 0.00000 -0.00206 -0.00112 2.12351 A3 2.05001 -0.00023 0.00000 -0.00108 -0.00014 2.04987 A4 2.12649 -0.00025 0.00000 0.00436 -0.00035 2.12614 A5 2.11896 0.00025 0.00000 -0.00167 0.00068 2.11964 A6 2.03751 0.00001 0.00000 -0.00260 -0.00024 2.03727 A7 2.04070 -0.00027 0.00000 0.01178 0.00393 2.04463 A8 2.09710 0.00158 0.00000 -0.00099 0.00286 2.09996 A9 2.14064 -0.00130 0.00000 -0.01249 -0.00867 2.13197 A10 2.05062 0.00070 0.00000 0.01349 0.00578 2.05640 A11 2.13283 -0.00492 0.00000 -0.02163 -0.01778 2.11505 A12 2.09206 0.00429 0.00000 0.00817 0.01202 2.10408 A13 2.12739 -0.00056 0.00000 0.00389 -0.00071 2.12668 A14 2.03562 0.00024 0.00000 -0.00105 0.00125 2.03687 A15 2.12012 0.00032 0.00000 -0.00287 -0.00058 2.11954 A16 2.09931 0.00022 0.00000 0.00232 0.00050 2.09981 A17 2.05403 -0.00018 0.00000 -0.00042 0.00048 2.05452 A18 2.12982 -0.00004 0.00000 -0.00188 -0.00097 2.12885 A19 2.15312 0.00115 0.00000 0.01360 0.01359 2.16671 A20 2.13971 0.00050 0.00000 -0.00406 -0.00407 2.13564 A21 1.95451 -0.00018 0.00000 -0.00775 -0.00776 1.94676 A22 2.17634 -0.00100 0.00000 -0.01019 -0.00935 2.16699 A23 2.13829 0.00191 0.00000 0.00724 0.00448 2.14277 A24 1.68523 -0.00351 0.00000 -0.04301 -0.04433 1.64090 A25 1.96456 -0.00068 0.00000 0.00432 0.00608 1.97065 A26 1.76644 0.00247 0.00000 -0.10869 -0.10948 1.65696 A27 2.25700 0.00439 0.00000 0.01549 0.01549 2.27249 A28 2.09611 -0.00239 0.00000 -0.04664 -0.05151 2.04460 A29 1.77283 -0.00056 0.00000 0.02752 0.03352 1.80634 D1 -0.01655 -0.00006 0.00000 0.01018 0.01024 -0.00631 D2 -3.13448 -0.00027 0.00000 0.00505 0.00526 -3.12922 D3 3.12286 0.00013 0.00000 0.00560 0.00548 3.12835 D4 0.00493 -0.00008 0.00000 0.00047 0.00051 0.00544 D5 -0.05939 0.00034 0.00000 0.08704 0.08684 0.02746 D6 3.07510 0.00035 0.00000 0.08994 0.08973 -3.11836 D7 3.08430 0.00016 0.00000 0.09143 0.09140 -3.10749 D8 -0.06440 0.00017 0.00000 0.09433 0.09429 0.02989 D9 0.13589 -0.00061 0.00000 -0.18588 -0.18557 -0.04969 D10 -3.10753 -0.00057 0.00000 -0.20475 -0.20452 2.97113 D11 -3.02832 -0.00041 0.00000 -0.18097 -0.18081 3.07405 D12 0.01144 -0.00037 0.00000 -0.19984 -0.19976 -0.18832 D13 -0.17863 0.00085 0.00000 0.26221 0.26215 0.08352 D14 2.82982 0.00174 0.00000 0.26318 0.26335 3.09317 D15 3.06754 0.00063 0.00000 0.28081 0.28072 -2.93492 D16 -0.20719 0.00151 0.00000 0.28178 0.28192 0.07473 D17 2.85298 0.00485 0.00000 -0.00461 -0.00429 2.84869 D18 0.01881 -0.00130 0.00000 -0.01076 -0.01044 0.00837 D19 -0.39647 0.00496 0.00000 -0.02309 -0.02341 -0.41988 D20 3.05255 -0.00118 0.00000 -0.02924 -0.02956 3.02299 D21 0.11310 -0.00061 0.00000 -0.18003 -0.17979 -0.06669 D22 -3.01697 -0.00053 0.00000 -0.17670 -0.17660 3.08962 D23 -2.89859 -0.00075 0.00000 -0.17859 -0.17861 -3.07720 D24 0.25452 -0.00067 0.00000 -0.17525 -0.17542 0.07910 D25 0.32725 -0.00289 0.00000 -0.00468 -0.00385 0.32340 D26 -2.91749 0.00005 0.00000 0.01328 0.01346 -2.90402 D27 -1.03642 0.00123 0.00000 -0.14839 -0.14847 -1.18489 D28 -2.95056 -0.00227 0.00000 -0.00337 -0.00316 -2.95372 D29 0.08789 0.00066 0.00000 0.01459 0.01415 0.10204 D30 1.96896 0.00185 0.00000 -0.14708 -0.14778 1.82118 D31 0.00764 0.00003 0.00000 0.00334 0.00313 0.01077 D32 -3.12653 0.00002 0.00000 0.00031 0.00011 -3.12642 D33 3.13716 -0.00006 0.00000 -0.00014 -0.00020 3.13696 D34 0.00299 -0.00007 0.00000 -0.00317 -0.00321 -0.00023 D35 1.24243 -0.00377 0.00000 -0.21237 -0.21592 1.02651 D36 -2.85814 -0.00219 0.00000 -0.24897 -0.24453 -3.10267 D37 1.44489 0.00060 0.00000 0.46608 0.46077 1.90566 D38 1.05495 0.00011 0.00000 0.40203 0.40734 1.46229 Item Value Threshold Converged? Maximum Force 0.004964 0.000450 NO RMS Force 0.001783 0.000300 NO Maximum Displacement 0.773284 0.001800 NO RMS Displacement 0.220020 0.001200 NO Predicted change in Energy=-1.604332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737548 1.091553 -0.531562 2 6 0 -1.660627 1.543575 0.146826 3 6 0 -0.656208 0.629257 0.701736 4 6 0 -0.902157 -0.814980 0.544916 5 6 0 -2.066550 -1.228662 -0.240913 6 6 0 -2.940453 -0.331480 -0.746517 7 1 0 -3.488694 1.772432 -0.932329 8 1 0 -1.505335 2.607604 0.323160 9 1 0 -2.203256 -2.301067 -0.387410 10 1 0 -3.813735 -0.637305 -1.318839 11 6 0 0.509191 1.113613 1.202835 12 1 0 1.170389 0.554286 1.850572 13 1 0 0.736971 2.171267 1.220293 14 6 0 -0.000801 -1.731982 0.977177 15 1 0 0.782343 -1.523102 1.694466 16 1 0 -0.043629 -2.775817 0.691762 17 16 0 1.955519 0.168724 -0.517055 18 8 0 1.495101 -1.190757 -0.514575 19 8 0 3.212864 0.712839 -0.135511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350664 0.000000 3 C 2.463071 1.467230 0.000000 4 C 2.856979 2.509290 1.473398 0.000000 5 C 2.432717 2.828500 2.515852 1.464401 0.000000 6 C 1.453410 2.439641 2.870231 2.460939 1.350658 7 H 1.090151 2.135129 3.464101 3.945519 3.392213 8 H 2.132442 1.089663 2.185908 3.482395 3.917917 9 H 3.437459 3.919328 3.488036 2.184158 1.090964 10 H 2.183331 3.397100 3.956878 3.461566 2.136418 11 C 3.681023 2.451149 1.357886 2.478756 3.768966 12 H 4.608166 3.449073 2.159144 2.806257 4.246291 13 H 4.038200 2.700890 2.141879 3.472829 4.642668 14 C 4.211702 3.764809 2.465943 1.356535 2.450387 15 H 4.917444 4.215188 2.772650 2.158806 3.456672 16 H 4.869320 4.644221 3.459751 2.145581 2.712154 17 S 4.782959 3.925235 2.918674 3.203400 4.266847 18 O 4.808799 4.227605 3.069200 2.647749 3.572351 19 O 5.975590 4.951843 3.959505 4.441915 5.626078 6 7 8 9 10 6 C 0.000000 7 H 2.182095 0.000000 8 H 3.441219 2.491481 0.000000 9 H 2.133469 4.306121 5.008698 0.000000 10 H 1.087981 2.462087 4.307471 2.495858 0.000000 11 C 4.217619 4.579961 2.657846 4.641798 5.302098 12 H 4.942518 5.561967 3.702513 4.954098 6.025492 13 H 4.863695 4.759106 2.454215 5.588507 5.919814 14 C 3.684302 5.300238 4.639329 2.652690 4.583500 15 H 4.608424 6.000196 4.916979 3.721994 5.566739 16 H 4.054012 5.932344 5.590499 2.460485 4.778017 17 S 4.926804 5.690675 4.316434 4.838604 5.880207 18 O 4.523969 5.813193 4.912429 3.863522 5.397860 19 O 6.271143 6.831436 5.105087 6.203341 7.252327 11 12 13 14 15 11 C 0.000000 12 H 1.081478 0.000000 13 H 1.082044 1.788779 0.000000 14 C 2.899729 2.713214 3.979795 0.000000 15 H 2.696031 2.119078 3.724951 1.082335 0.000000 16 H 3.961626 3.729111 5.036102 1.082999 1.804700 17 S 2.437766 2.524033 2.917775 3.110081 3.021497 18 O 3.038361 2.957116 3.858462 2.180819 2.344854 19 O 3.043294 2.853308 3.177303 4.188421 3.775670 16 17 18 19 16 H 0.000000 17 S 3.758744 0.000000 18 O 2.517013 1.435333 0.000000 19 O 4.843537 1.422165 2.591925 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722714 -1.087021 -0.506061 2 6 0 1.624860 -1.550981 0.129352 3 6 0 0.609376 -0.646225 0.679781 4 6 0 0.866434 0.800298 0.568455 5 6 0 2.054596 1.228301 -0.172866 6 6 0 2.938297 0.340080 -0.677259 7 1 0 3.481744 -1.761125 -0.903411 8 1 0 1.459646 -2.618444 0.272856 9 1 0 2.200422 2.303449 -0.286857 10 1 0 3.828901 0.656196 -1.216331 11 6 0 -0.572036 -1.137337 1.134678 12 1 0 -1.248738 -0.591763 1.778120 13 1 0 -0.805166 -2.193829 1.117546 14 6 0 -0.042534 1.710422 0.999312 15 1 0 -0.846700 1.486890 1.688369 16 1 0 0.013265 2.761196 0.743094 17 16 0 -1.964504 -0.139427 -0.599655 18 8 0 -1.497986 1.216992 -0.547995 19 8 0 -3.234708 -0.686612 -0.268412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9280492 0.6929852 0.5984672 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4573766328 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.005595 0.006538 -0.006620 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.366043659153E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9999 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 -0.000627702 -0.000717111 0.000008514 2 6 0.000543866 -0.000147815 0.000087042 3 6 -0.003959502 -0.001933354 -0.002318775 4 6 -0.001005022 0.003441756 -0.000722284 5 6 -0.000288116 -0.000007895 0.000938623 6 6 -0.000125390 0.000866168 -0.000051206 7 1 0.000109436 -0.000107821 -0.000086246 8 1 0.000179462 -0.000117886 -0.000226181 9 1 0.000145239 0.000100056 -0.000062760 10 1 0.000089991 0.000086140 -0.000012432 11 6 -0.000180796 0.001241434 0.004445081 12 1 0.000575329 -0.000884804 0.000760065 13 1 -0.000004227 0.000317190 -0.000091199 14 6 -0.001739430 -0.004193707 0.002821273 15 1 0.001023282 0.000328754 -0.001385147 16 1 -0.001174892 -0.000578321 0.001063779 17 16 0.005438765 0.001564591 -0.006924209 18 8 0.000991116 -0.000178855 0.000772344 19 8 0.000008592 0.000921479 0.000983719 ------------------------------------------------------------------- Cartesian Forces: Max 0.006924209 RMS 0.001788566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010119256 RMS 0.002398562 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00335 0.00616 0.00807 0.00929 Eigenvalues --- 0.01081 0.01400 0.01820 0.01999 0.02236 Eigenvalues --- 0.02299 0.02553 0.02805 0.03046 0.03244 Eigenvalues --- 0.03347 0.04378 0.06015 0.07204 0.07896 Eigenvalues --- 0.08636 0.09518 0.10384 0.10604 0.10937 Eigenvalues --- 0.11147 0.11176 0.14409 0.14685 0.15035 Eigenvalues --- 0.16498 0.17723 0.24938 0.26205 0.26258 Eigenvalues --- 0.26697 0.27332 0.27481 0.27670 0.28036 Eigenvalues --- 0.30105 0.38056 0.39267 0.41726 0.43384 Eigenvalues --- 0.50548 0.56304 0.65626 0.71374 0.72364 Eigenvalues --- 0.77333 Eigenvectors required to have negative eigenvalues: R17 R18 D15 D19 D30 1 -0.37461 0.30148 0.28107 -0.24849 -0.23197 D12 D10 D35 D25 D16 1 -0.23125 -0.22634 0.21106 0.20830 0.20679 RFO step: Lambda0=5.358580872D-03 Lambda=-5.50759012D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.12147066 RMS(Int)= 0.00621594 Iteration 2 RMS(Cart)= 0.01334665 RMS(Int)= 0.00100501 Iteration 3 RMS(Cart)= 0.00004963 RMS(Int)= 0.00100453 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55238 0.00018 0.00000 0.00110 0.00130 2.55368 R2 2.74655 -0.00098 0.00000 -0.00077 -0.00029 2.74626 R3 2.06009 -0.00011 0.00000 -0.00042 -0.00042 2.05967 R4 2.77266 -0.00034 0.00000 -0.00175 -0.00202 2.77064 R5 2.05917 -0.00013 0.00000 -0.00037 -0.00037 2.05880 R6 2.78432 -0.00164 0.00000 -0.00239 -0.00288 2.78143 R7 2.56603 0.00246 0.00000 0.00183 0.00183 2.56786 R8 2.76732 -0.00007 0.00000 -0.00430 -0.00447 2.76285 R9 2.56348 0.00362 0.00000 0.00461 0.00461 2.56809 R10 2.55237 0.00024 0.00000 0.00186 0.00216 2.55453 R11 2.06162 -0.00011 0.00000 -0.00019 -0.00019 2.06143 R12 2.05599 -0.00009 0.00000 -0.00042 -0.00042 2.05556 R13 2.04370 0.00126 0.00000 0.00101 0.00101 2.04470 R14 2.04477 0.00031 0.00000 -0.00176 -0.00176 2.04301 R15 2.04532 0.00062 0.00000 0.00393 0.00535 2.05067 R16 2.04657 0.00032 0.00000 -0.00142 -0.00142 2.04515 R17 4.12115 0.00814 0.00000 -0.03651 -0.03568 4.08547 R18 4.43113 0.00002 0.00000 0.25521 0.25388 4.68501 R19 2.71239 0.00411 0.00000 -0.00304 -0.00304 2.70934 R20 2.68750 0.00062 0.00000 -0.00605 -0.00605 2.68145 A1 2.10978 -0.00024 0.00000 -0.00063 -0.00119 2.10860 A2 2.12351 0.00018 0.00000 0.00001 0.00027 2.12379 A3 2.04987 0.00006 0.00000 0.00058 0.00084 2.05071 A4 2.12614 0.00011 0.00000 -0.00171 -0.00302 2.12312 A5 2.11964 -0.00001 0.00000 0.00141 0.00206 2.12170 A6 2.03727 -0.00011 0.00000 0.00021 0.00087 2.03813 A7 2.04463 0.00033 0.00000 -0.00320 -0.00544 2.03919 A8 2.09996 0.00048 0.00000 0.00493 0.00577 2.10574 A9 2.13197 -0.00065 0.00000 -0.00553 -0.00470 2.12727 A10 2.05640 -0.00020 0.00000 -0.00035 -0.00246 2.05394 A11 2.11505 0.00154 0.00000 -0.01088 -0.01002 2.10503 A12 2.10408 -0.00120 0.00000 0.00753 0.00833 2.11241 A13 2.12668 0.00025 0.00000 -0.00276 -0.00387 2.12282 A14 2.03687 -0.00019 0.00000 0.00156 0.00212 2.03899 A15 2.11954 -0.00004 0.00000 0.00118 0.00174 2.12127 A16 2.09981 -0.00015 0.00000 -0.00059 -0.00104 2.09877 A17 2.05452 0.00001 0.00000 0.00086 0.00108 2.05560 A18 2.12885 0.00014 0.00000 -0.00028 -0.00006 2.12879 A19 2.16671 -0.00035 0.00000 -0.00150 -0.00151 2.16519 A20 2.13564 0.00005 0.00000 -0.00197 -0.00198 2.13366 A21 1.94676 0.00028 0.00000 0.00177 0.00176 1.94852 A22 2.16699 -0.00163 0.00000 -0.01948 -0.01949 2.14750 A23 2.14277 -0.00016 0.00000 0.01162 0.00992 2.15269 A24 1.64090 0.00962 0.00000 -0.01831 -0.01903 1.62186 A25 1.97065 0.00166 0.00000 0.00621 0.00760 1.97825 A26 1.65696 -0.00516 0.00000 -0.11188 -0.11169 1.54527 A27 2.27249 0.00166 0.00000 0.02912 0.02912 2.30161 A28 2.04460 0.01012 0.00000 0.07083 0.06654 2.11114 A29 1.80634 0.00827 0.00000 0.03505 0.03986 1.84620 D1 -0.00631 0.00032 0.00000 0.01670 0.01672 0.01041 D2 -3.12922 0.00081 0.00000 0.02187 0.02199 -3.10723 D3 3.12835 -0.00012 0.00000 0.00864 0.00859 3.13694 D4 0.00544 0.00036 0.00000 0.01380 0.01385 0.01930 D5 0.02746 -0.00046 0.00000 0.04007 0.03999 0.06745 D6 -3.11836 -0.00036 0.00000 0.03586 0.03581 -3.08255 D7 -3.10749 -0.00004 0.00000 0.04781 0.04780 -3.05969 D8 0.02989 0.00006 0.00000 0.04360 0.04361 0.07350 D9 -0.04969 0.00062 0.00000 -0.10543 -0.10521 -0.15490 D10 2.97113 0.00204 0.00000 -0.14037 -0.14025 2.83088 D11 3.07405 0.00016 0.00000 -0.11035 -0.11022 2.96383 D12 -0.18832 0.00158 0.00000 -0.14529 -0.14525 -0.33357 D13 0.08352 -0.00144 0.00000 0.13728 0.13725 0.22077 D14 3.09317 -0.00033 0.00000 0.10615 0.10639 -3.08363 D15 -2.93492 -0.00298 0.00000 0.17213 0.17198 -2.76294 D16 0.07473 -0.00187 0.00000 0.14100 0.14112 0.21585 D17 2.84869 -0.00083 0.00000 -0.05188 -0.05172 2.79697 D18 0.00837 -0.00081 0.00000 -0.04482 -0.04466 -0.03630 D19 -0.41988 0.00074 0.00000 -0.08840 -0.08855 -0.50843 D20 3.02299 0.00077 0.00000 -0.08134 -0.08150 2.94149 D21 -0.06669 0.00138 0.00000 -0.08826 -0.08817 -0.15486 D22 3.08962 0.00073 0.00000 -0.08709 -0.08708 3.00253 D23 -3.07720 0.00006 0.00000 -0.05588 -0.05572 -3.13292 D24 0.07910 -0.00058 0.00000 -0.05471 -0.05463 0.02447 D25 0.32340 -0.00234 0.00000 0.06371 0.06442 0.38782 D26 -2.90402 -0.00418 0.00000 0.03855 0.03870 -2.86532 D27 -1.18489 -0.00404 0.00000 -0.10598 -0.10661 -1.29150 D28 -2.95372 -0.00112 0.00000 0.03109 0.03165 -2.92207 D29 0.10204 -0.00296 0.00000 0.00593 0.00593 0.10797 D30 1.82118 -0.00282 0.00000 -0.13860 -0.13938 1.68179 D31 0.01077 -0.00043 0.00000 -0.00186 -0.00189 0.00888 D32 -3.12642 -0.00054 0.00000 0.00253 0.00248 -3.12394 D33 3.13696 0.00024 0.00000 -0.00308 -0.00303 3.13393 D34 -0.00023 0.00014 0.00000 0.00131 0.00133 0.00111 D35 1.02651 0.00001 0.00000 0.09250 0.09065 1.11716 D36 -3.10267 0.00056 0.00000 0.08575 0.08884 -3.01383 D37 1.90566 -0.00085 0.00000 -0.11484 -0.11610 1.78955 D38 1.46229 -0.00125 0.00000 -0.07533 -0.07407 1.38822 Item Value Threshold Converged? Maximum Force 0.010119 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.393112 0.001800 NO RMS Displacement 0.123673 0.001200 NO Predicted change in Energy= 4.782681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778494 1.091070 -0.482987 2 6 0 -1.742630 1.550615 0.253187 3 6 0 -0.688879 0.655598 0.741217 4 6 0 -0.911031 -0.789038 0.567775 5 6 0 -2.000873 -1.207812 -0.312236 6 6 0 -2.891877 -0.320675 -0.808690 7 1 0 -3.564435 1.755152 -0.842488 8 1 0 -1.662179 2.600942 0.531186 9 1 0 -2.070255 -2.272949 -0.537299 10 1 0 -3.714254 -0.628328 -1.450766 11 6 0 0.505331 1.153349 1.156654 12 1 0 1.194706 0.619108 1.797040 13 1 0 0.736721 2.208555 1.114181 14 6 0 -0.016072 -1.689806 1.052000 15 1 0 0.678363 -1.461421 1.853988 16 1 0 0.006788 -2.728110 0.747597 17 16 0 2.027863 0.035971 -0.610122 18 8 0 1.424588 -1.260121 -0.501655 19 8 0 3.310004 0.517897 -0.239552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351350 0.000000 3 C 2.460651 1.466159 0.000000 4 C 2.850671 2.502898 1.471872 0.000000 5 C 2.432840 2.827599 2.510655 1.462035 0.000000 6 C 1.453259 2.439278 2.865051 2.457187 1.351801 7 H 1.089931 2.135723 3.462075 3.937296 3.391909 8 H 2.134108 1.089469 2.185358 3.472395 3.915697 9 H 3.438194 3.918144 3.481262 2.183342 1.090864 10 H 2.183707 3.396845 3.950462 3.458092 2.137224 11 C 3.670941 2.455077 1.358853 2.475021 3.743499 12 H 4.605170 3.446612 2.159627 2.815688 4.242454 13 H 4.019508 2.705803 2.140820 3.463987 4.604416 14 C 4.209565 3.757584 2.459711 1.358974 2.456196 15 H 4.891475 4.182838 2.754883 2.152352 3.454729 16 H 4.884492 4.648913 3.454485 2.152841 2.732262 17 S 4.922445 4.154042 3.096892 3.271878 4.226872 18 O 4.816050 4.301313 3.111503 2.611650 3.431093 19 O 6.120261 5.180580 4.119701 4.491881 5.584691 6 7 8 9 10 6 C 0.000000 7 H 2.182323 0.000000 8 H 3.441405 2.494177 0.000000 9 H 2.135437 4.307123 5.006296 0.000000 10 H 1.087758 2.464432 4.308983 2.498386 0.000000 11 C 4.192415 4.574028 2.680454 4.608974 5.270476 12 H 4.936921 5.559419 3.700250 4.947030 6.016830 13 H 4.822982 4.747006 2.499714 5.539889 5.868393 14 C 3.688759 5.296009 4.625088 2.661878 4.589895 15 H 4.597583 5.968138 4.871421 3.732524 5.559724 16 H 4.076767 5.948246 5.588477 2.484398 4.805001 17 S 4.936645 5.855201 4.636601 4.704358 5.841223 18 O 4.428170 5.839382 5.050019 3.638821 5.263808 19 O 6.284143 7.010867 5.445707 6.068333 7.219493 11 12 13 14 15 11 C 0.000000 12 H 1.082010 0.000000 13 H 1.081112 1.789522 0.000000 14 C 2.892464 2.711486 3.970866 0.000000 15 H 2.711686 2.144402 3.744255 1.085166 0.000000 16 H 3.934666 3.703559 5.003782 1.082246 1.810971 17 S 2.586143 2.613164 3.059475 3.149385 3.183579 18 O 3.069179 2.977977 3.887904 2.161937 2.479199 19 O 3.196777 2.938101 3.363436 4.195812 3.902069 16 17 18 19 16 H 0.000000 17 S 3.683516 0.000000 18 O 2.392859 1.433723 0.000000 19 O 4.735214 1.418964 2.604772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812689 -0.954819 -0.561618 2 6 0 1.794950 -1.519741 0.124836 3 6 0 0.701344 -0.715881 0.679323 4 6 0 0.861075 0.746509 0.631283 5 6 0 1.935075 1.285460 -0.201545 6 6 0 2.865779 0.483160 -0.764991 7 1 0 3.628187 -1.551311 -0.970407 8 1 0 1.759214 -2.592466 0.311721 9 1 0 1.958902 2.367928 -0.334511 10 1 0 3.676480 0.879659 -1.372255 11 6 0 -0.471676 -1.298244 1.041758 12 1 0 -1.186144 -0.850841 1.720074 13 1 0 -0.656746 -2.354938 0.907783 14 6 0 -0.074127 1.563253 1.183675 15 1 0 -0.761081 1.237501 1.957990 16 1 0 -0.140976 2.621819 0.968673 17 16 0 -2.034509 -0.100556 -0.634915 18 8 0 -1.488652 1.206287 -0.411840 19 8 0 -3.295891 -0.667116 -0.316503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070987 0.6715477 0.5895883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2707439529 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 -0.037163 -0.006104 -0.014117 Ang= -4.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.153822286285E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0000 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 -0.000055605 0.000538306 0.001214340 2 6 -0.001503555 0.000810894 -0.001631367 3 6 0.003412454 0.001479312 -0.003135554 4 6 0.004618928 -0.001400483 0.001125569 5 6 -0.002619031 0.000292803 -0.000073656 6 6 0.000594092 -0.000757800 -0.000072130 7 1 0.000155309 -0.000158818 -0.000104974 8 1 0.000602419 -0.000063645 -0.000832063 9 1 0.000000252 0.000145926 0.000268074 10 1 0.000112916 0.000131533 0.000022276 11 6 -0.004427832 0.001055731 0.007180512 12 1 0.001413005 -0.001346736 -0.003863084 13 1 -0.000394067 0.000015926 0.000330544 14 6 -0.006401350 -0.002563437 0.004565110 15 1 0.002240813 0.000343470 -0.004343826 16 1 -0.002306911 -0.000809637 0.001443047 17 16 -0.000754699 -0.000339965 -0.001808890 18 8 0.006108253 0.002389953 -0.000903868 19 8 -0.000795391 0.000236666 0.000619943 ------------------------------------------------------------------- Cartesian Forces: Max 0.007180512 RMS 0.002314356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006689799 RMS 0.001329192 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00335 0.00686 0.00798 0.00979 Eigenvalues --- 0.01081 0.01412 0.01828 0.01998 0.02237 Eigenvalues --- 0.02298 0.02565 0.02804 0.03047 0.03319 Eigenvalues --- 0.03344 0.04470 0.05963 0.07229 0.07867 Eigenvalues --- 0.08631 0.09470 0.10383 0.10601 0.10936 Eigenvalues --- 0.11146 0.11177 0.14502 0.14677 0.15039 Eigenvalues --- 0.16401 0.17824 0.24808 0.26193 0.26256 Eigenvalues --- 0.26693 0.27329 0.27453 0.27653 0.28035 Eigenvalues --- 0.30207 0.38181 0.39251 0.41783 0.43317 Eigenvalues --- 0.50579 0.56394 0.65581 0.71361 0.72352 Eigenvalues --- 0.77413 Eigenvectors required to have negative eigenvalues: R18 D13 D14 R17 D15 1 0.35853 0.28155 0.27837 0.24855 0.23946 D16 D11 D9 D22 D24 1 0.23627 -0.22740 -0.21050 -0.20055 -0.20005 RFO step: Lambda0=1.868584047D-03 Lambda=-8.33690577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.11729611 RMS(Int)= 0.00403607 Iteration 2 RMS(Cart)= 0.00736593 RMS(Int)= 0.00076855 Iteration 3 RMS(Cart)= 0.00001870 RMS(Int)= 0.00076846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55368 -0.00077 0.00000 -0.00153 -0.00118 2.55250 R2 2.74626 0.00032 0.00000 0.00490 0.00567 2.75193 R3 2.05967 -0.00017 0.00000 -0.00046 -0.00046 2.05921 R4 2.77064 0.00144 0.00000 0.00250 0.00209 2.77273 R5 2.05880 -0.00023 0.00000 -0.00035 -0.00035 2.05845 R6 2.78143 0.00177 0.00000 0.00585 0.00506 2.78649 R7 2.56786 -0.00198 0.00000 -0.00787 -0.00787 2.55999 R8 2.76285 0.00136 0.00000 0.00469 0.00439 2.76724 R9 2.56809 -0.00092 0.00000 -0.00666 -0.00666 2.56143 R10 2.55453 -0.00058 0.00000 -0.00075 -0.00029 2.55424 R11 2.06143 -0.00020 0.00000 0.00017 0.00017 2.06160 R12 2.05556 -0.00014 0.00000 0.00010 0.00010 2.05566 R13 2.04470 -0.00072 0.00000 -0.00278 -0.00278 2.04193 R14 2.04301 -0.00008 0.00000 -0.00029 -0.00029 2.04272 R15 2.05067 -0.00105 0.00000 -0.00295 -0.00317 2.04749 R16 2.04515 0.00032 0.00000 0.00082 0.00082 2.04597 R17 4.08547 0.00669 0.00000 0.18859 0.18842 4.27389 R18 4.68501 -0.00177 0.00000 0.21865 0.21889 4.90389 R19 2.70934 -0.00066 0.00000 -0.00974 -0.00974 2.69960 R20 2.68145 -0.00048 0.00000 -0.00316 -0.00316 2.67829 A1 2.10860 0.00016 0.00000 -0.00303 -0.00404 2.10455 A2 2.12379 0.00002 0.00000 0.00276 0.00323 2.12702 A3 2.05071 -0.00018 0.00000 0.00012 0.00060 2.05130 A4 2.12312 0.00000 0.00000 -0.00569 -0.00788 2.11524 A5 2.12170 0.00011 0.00000 0.00518 0.00625 2.12795 A6 2.03813 -0.00011 0.00000 0.00029 0.00136 2.03949 A7 2.03919 0.00007 0.00000 -0.00540 -0.00894 2.03025 A8 2.10574 0.00005 0.00000 0.00693 0.00848 2.11421 A9 2.12727 0.00003 0.00000 0.00283 0.00437 2.13164 A10 2.05394 -0.00088 0.00000 -0.01490 -0.01804 2.03590 A11 2.10503 0.00093 0.00000 0.01789 0.01949 2.12452 A12 2.11241 0.00006 0.00000 -0.00259 -0.00102 2.11139 A13 2.12282 0.00035 0.00000 -0.00258 -0.00452 2.11830 A14 2.03899 -0.00030 0.00000 0.00044 0.00134 2.04032 A15 2.12127 -0.00004 0.00000 0.00240 0.00329 2.12457 A16 2.09877 0.00041 0.00000 0.00038 -0.00045 2.09832 A17 2.05560 -0.00030 0.00000 -0.00105 -0.00064 2.05495 A18 2.12879 -0.00011 0.00000 0.00071 0.00112 2.12991 A19 2.16519 0.00035 0.00000 0.00804 0.00772 2.17291 A20 2.13366 -0.00005 0.00000 0.00006 -0.00026 2.13341 A21 1.94852 0.00043 0.00000 0.00358 0.00325 1.95177 A22 2.14750 0.00036 0.00000 0.00453 0.00450 2.15200 A23 2.15269 0.00031 0.00000 -0.00443 -0.00473 2.14796 A24 1.62186 0.00006 0.00000 -0.04664 -0.04654 1.57532 A25 1.97825 -0.00055 0.00000 0.00245 0.00245 1.98070 A26 1.54527 0.00283 0.00000 -0.00244 -0.00257 1.54270 A27 2.30161 0.00054 0.00000 0.00652 0.00652 2.30813 A28 2.11114 -0.00118 0.00000 -0.01382 -0.01363 2.09751 A29 1.84620 -0.00022 0.00000 -0.00631 -0.00657 1.83963 D1 0.01041 0.00003 0.00000 0.00961 0.00949 0.01991 D2 -3.10723 -0.00005 0.00000 0.02070 0.02072 -3.08651 D3 3.13694 0.00007 0.00000 -0.00246 -0.00254 3.13439 D4 0.01930 -0.00001 0.00000 0.00863 0.00869 0.02798 D5 0.06745 -0.00005 0.00000 0.06652 0.06648 0.13392 D6 -3.08255 -0.00007 0.00000 0.07199 0.07213 -3.01042 D7 -3.05969 -0.00009 0.00000 0.07808 0.07798 -2.98171 D8 0.07350 -0.00011 0.00000 0.08355 0.08364 0.15713 D9 -0.15490 0.00032 0.00000 -0.12796 -0.12781 -0.28271 D10 2.83088 0.00132 0.00000 -0.09707 -0.09699 2.73389 D11 2.96383 0.00039 0.00000 -0.13847 -0.13842 2.82542 D12 -0.33357 0.00139 0.00000 -0.10759 -0.10760 -0.44117 D13 0.22077 -0.00073 0.00000 0.17000 0.16968 0.39045 D14 -3.08363 0.00004 0.00000 0.17240 0.17239 -2.91123 D15 -2.76294 -0.00175 0.00000 0.13833 0.13815 -2.62479 D16 0.21585 -0.00098 0.00000 0.14072 0.14086 0.35671 D17 2.79697 0.00304 0.00000 0.01770 0.01787 2.81484 D18 -0.03630 -0.00009 0.00000 -0.03200 -0.03189 -0.06818 D19 -0.50843 0.00409 0.00000 0.04945 0.04933 -0.45909 D20 2.94149 0.00097 0.00000 -0.00025 -0.00042 2.94107 D21 -0.15486 0.00066 0.00000 -0.10309 -0.10261 -0.25747 D22 3.00253 0.00053 0.00000 -0.12153 -0.12111 2.88142 D23 -3.13292 -0.00020 0.00000 -0.10750 -0.10734 3.04292 D24 0.02447 -0.00033 0.00000 -0.12594 -0.12583 -0.10137 D25 0.38782 -0.00287 0.00000 -0.08911 -0.08921 0.29862 D26 -2.86532 -0.00151 0.00000 -0.05893 -0.05896 -2.92428 D27 -1.29150 0.00193 0.00000 -0.09279 -0.09257 -1.38407 D28 -2.92207 -0.00216 0.00000 -0.08769 -0.08785 -3.00992 D29 0.10797 -0.00080 0.00000 -0.05752 -0.05760 0.05037 D30 1.68179 0.00264 0.00000 -0.09137 -0.09122 1.59058 D31 0.00888 -0.00023 0.00000 -0.01603 -0.01576 -0.00688 D32 -3.12394 -0.00021 0.00000 -0.02173 -0.02166 3.13758 D33 3.13393 -0.00009 0.00000 0.00326 0.00361 3.13754 D34 0.00111 -0.00007 0.00000 -0.00244 -0.00229 -0.00118 D35 1.11716 -0.00274 0.00000 0.02965 0.02940 1.14656 D36 -3.01383 -0.00231 0.00000 0.02497 0.02527 -2.98855 D37 1.78955 -0.00054 0.00000 -0.12515 -0.12465 1.66490 D38 1.38822 -0.00125 0.00000 -0.09637 -0.09687 1.29135 Item Value Threshold Converged? Maximum Force 0.006690 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.367309 0.001800 NO RMS Displacement 0.119033 0.001200 NO Predicted change in Energy=-1.283061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819382 1.085871 -0.421851 2 6 0 -1.808977 1.551728 0.343994 3 6 0 -0.691372 0.685859 0.736546 4 6 0 -0.901811 -0.765103 0.579332 5 6 0 -1.928267 -1.179841 -0.379173 6 6 0 -2.837678 -0.302891 -0.859677 7 1 0 -3.657951 1.717287 -0.714312 8 1 0 -1.798583 2.571943 0.725558 9 1 0 -1.921789 -2.226318 -0.687431 10 1 0 -3.602414 -0.598349 -1.574669 11 6 0 0.511533 1.206604 1.078628 12 1 0 1.268989 0.679644 1.640892 13 1 0 0.719386 2.265702 1.018799 14 6 0 -0.066193 -1.671674 1.142460 15 1 0 0.625248 -1.428167 1.940306 16 1 0 -0.077905 -2.723917 0.887813 17 16 0 2.075764 -0.086493 -0.675068 18 8 0 1.425006 -1.349601 -0.527160 19 8 0 3.329779 0.397712 -0.225955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350726 0.000000 3 C 2.455671 1.467266 0.000000 4 C 2.847025 2.499208 1.474547 0.000000 5 C 2.435027 2.828192 2.501115 1.464361 0.000000 6 C 1.456258 2.438578 2.851699 2.456006 1.351648 7 H 1.089687 2.136850 3.459686 3.928369 3.390792 8 H 2.137051 1.089283 2.187088 3.458534 3.913199 9 H 3.441918 3.917933 3.467335 2.186366 1.090953 10 H 2.186030 3.394189 3.932565 3.458437 2.137782 11 C 3.655271 2.458366 1.354686 2.476785 3.711190 12 H 4.597250 3.452007 2.158911 2.815417 4.214356 13 H 3.998794 2.712515 2.136775 3.465139 4.564664 14 C 4.198949 3.750356 2.472565 1.355449 2.454503 15 H 4.875002 4.165746 2.766158 2.150305 3.458625 16 H 4.872926 4.644728 3.467823 2.147309 2.722732 17 S 5.039942 4.337449 3.200971 3.301512 4.161157 18 O 4.894634 4.431170 3.196733 2.641977 3.360828 19 O 6.190648 5.297490 4.144766 4.461724 5.491739 6 7 8 9 10 6 C 0.000000 7 H 2.185200 0.000000 8 H 3.443451 2.502181 0.000000 9 H 2.137309 4.308944 5.003501 0.000000 10 H 1.087810 2.470924 4.312261 2.502393 0.000000 11 C 4.153651 4.567278 2.706556 4.563439 5.217509 12 H 4.907437 5.558636 3.718687 4.903751 5.975255 13 H 4.772740 4.739780 2.553418 5.483181 5.797139 14 C 3.682831 5.275735 4.602529 2.664464 4.586903 15 H 4.593256 5.940258 4.832334 3.745590 5.560285 16 H 4.065887 5.925186 5.570745 2.475664 4.796251 17 S 4.921668 6.010878 4.903019 4.534252 5.771740 18 O 4.401891 5.939468 5.228703 3.463432 5.190049 19 O 6.239389 7.127983 5.650907 5.888757 7.132073 11 12 13 14 15 11 C 0.000000 12 H 1.080541 0.000000 13 H 1.080958 1.790152 0.000000 14 C 2.936380 2.749517 4.016884 0.000000 15 H 2.774426 2.224166 3.808241 1.083487 0.000000 16 H 3.979051 3.737041 5.054615 1.082681 1.811390 17 S 2.682231 2.569343 3.200276 3.225552 3.277844 18 O 3.153913 2.973656 3.994784 2.261645 2.595029 19 O 3.209166 2.794899 3.442811 4.205656 3.916760 16 17 18 19 16 H 0.000000 17 S 3.746584 0.000000 18 O 2.479846 1.428567 0.000000 19 O 4.753668 1.417290 2.602304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895193 -0.828425 -0.578799 2 6 0 1.937103 -1.483141 0.112483 3 6 0 0.755504 -0.780465 0.625258 4 6 0 0.841110 0.690662 0.677651 5 6 0 1.817120 1.323854 -0.211632 6 6 0 2.791128 0.605103 -0.813012 7 1 0 3.780266 -1.337943 -0.958870 8 1 0 2.017327 -2.544542 0.343849 9 1 0 1.718780 2.399246 -0.366682 10 1 0 3.519408 1.063629 -1.478363 11 6 0 -0.394990 -1.445157 0.889311 12 1 0 -1.187126 -1.070275 1.521413 13 1 0 -0.513678 -2.498654 0.678296 14 6 0 -0.060848 1.433100 1.365038 15 1 0 -0.719451 1.020203 2.119825 16 1 0 -0.140889 2.508068 1.263870 17 16 0 -2.084011 -0.052647 -0.660684 18 8 0 -1.540111 1.227120 -0.333312 19 8 0 -3.287187 -0.700942 -0.285461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8810241 0.6602956 0.5831892 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2531830524 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.034598 -0.005178 -0.013209 Ang= -4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.170323769640E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0000 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 0.000142797 0.000955283 0.002297638 2 6 -0.003331712 0.001030910 -0.002873614 3 6 0.005881165 0.003201807 -0.000154874 4 6 0.008666729 -0.005965397 0.002050357 5 6 -0.004883638 0.001149705 -0.001946723 6 6 0.001591189 -0.001826742 -0.000378289 7 1 0.000424016 -0.000192163 -0.000401077 8 1 0.001052944 0.000111715 -0.001604475 9 1 -0.000374559 0.000168731 0.000920032 10 1 -0.000138377 0.000105806 0.000499216 11 6 -0.007321968 0.000598530 0.008104305 12 1 0.001117986 -0.001263949 -0.003540403 13 1 -0.000318923 0.000107065 0.000665126 14 6 -0.009301486 0.000915860 0.003812177 15 1 0.001599683 -0.000017988 -0.003509210 16 1 -0.001078135 0.000122458 0.000938533 17 16 -0.000591976 -0.002900894 -0.002486562 18 8 0.007257719 0.003591487 -0.002249183 19 8 -0.000393454 0.000107778 -0.000142972 ------------------------------------------------------------------- Cartesian Forces: Max 0.009301486 RMS 0.003153710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008052617 RMS 0.001923641 Search for a saddle point. Step number 15 out of a maximum of 97 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 --- -0.00322 0.00344 0.00753 0.00823 0.01021 Eigenvalues --- 0.01103 0.01469 0.01834 0.02013 0.02237 Eigenvalues --- 0.02296 0.02569 0.02805 0.03046 0.03327 Eigenvalues --- 0.03346 0.04495 0.05946 0.07234 0.07874 Eigenvalues --- 0.08634 0.09467 0.10382 0.10600 0.10934 Eigenvalues --- 0.11146 0.11175 0.14498 0.14648 0.15010 Eigenvalues --- 0.16231 0.17832 0.24779 0.26175 0.26250 Eigenvalues --- 0.26691 0.27321 0.27452 0.27621 0.28034 Eigenvalues --- 0.30216 0.38089 0.39216 0.41762 0.43193 Eigenvalues --- 0.50578 0.56394 0.65456 0.71316 0.72327 Eigenvalues --- 0.77396 Eigenvectors required to have negative eigenvalues: R18 R17 D37 D14 D27 1 -0.50464 -0.48265 0.20853 -0.20781 0.19372 D16 D19 D25 D38 D13 1 -0.18212 -0.18033 0.17226 0.16876 -0.15753 RFO step: Lambda0=3.558368810D-03 Lambda=-9.24626974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.11228202 RMS(Int)= 0.00870888 Iteration 2 RMS(Cart)= 0.01615706 RMS(Int)= 0.00094596 Iteration 3 RMS(Cart)= 0.00009883 RMS(Int)= 0.00094446 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00094446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55250 -0.00151 0.00000 -0.00082 -0.00057 2.55193 R2 2.75193 0.00050 0.00000 -0.00345 -0.00292 2.74901 R3 2.05921 -0.00033 0.00000 0.00018 0.00018 2.05939 R4 2.77273 0.00289 0.00000 0.00043 0.00016 2.77289 R5 2.05845 -0.00045 0.00000 0.00030 0.00030 2.05875 R6 2.78649 0.00391 0.00000 0.00081 0.00027 2.78676 R7 2.55999 -0.00469 0.00000 0.00184 0.00184 2.56183 R8 2.76724 0.00315 0.00000 0.00140 0.00118 2.76842 R9 2.56143 -0.00427 0.00000 0.00076 0.00076 2.56219 R10 2.55424 -0.00188 0.00000 -0.00144 -0.00114 2.55310 R11 2.06160 -0.00042 0.00000 -0.00006 -0.00006 2.06154 R12 2.05566 -0.00026 0.00000 0.00015 0.00015 2.05582 R13 2.04193 -0.00044 0.00000 0.00070 0.00070 2.04262 R14 2.04272 0.00001 0.00000 0.00021 0.00021 2.04292 R15 2.04749 -0.00101 0.00000 -0.00285 -0.00184 2.04566 R16 2.04597 -0.00033 0.00000 0.00002 0.00002 2.04599 R17 4.27389 0.00805 0.00000 -0.00359 -0.00241 4.27148 R18 4.90389 -0.00041 0.00000 -0.27395 -0.27549 4.62841 R19 2.69960 -0.00265 0.00000 0.00183 0.00183 2.70143 R20 2.67829 -0.00036 0.00000 0.00058 0.00058 2.67887 A1 2.10455 0.00055 0.00000 0.00306 0.00251 2.10706 A2 2.12702 -0.00010 0.00000 -0.00188 -0.00161 2.12541 A3 2.05130 -0.00045 0.00000 -0.00106 -0.00079 2.05051 A4 2.11524 0.00065 0.00000 0.00758 0.00625 2.12149 A5 2.12795 -0.00021 0.00000 -0.00501 -0.00435 2.12360 A6 2.03949 -0.00044 0.00000 -0.00252 -0.00185 2.03764 A7 2.03025 -0.00084 0.00000 0.01259 0.01036 2.04061 A8 2.11421 -0.00063 0.00000 -0.00824 -0.00720 2.10702 A9 2.13164 0.00160 0.00000 -0.00230 -0.00127 2.13037 A10 2.03590 -0.00107 0.00000 0.01242 0.01026 2.04616 A11 2.12452 0.00154 0.00000 -0.00152 -0.00046 2.12406 A12 2.11139 -0.00023 0.00000 -0.00917 -0.00813 2.10326 A13 2.11830 0.00084 0.00000 0.00689 0.00564 2.12394 A14 2.04032 -0.00065 0.00000 -0.00267 -0.00205 2.03828 A15 2.12457 -0.00020 0.00000 -0.00422 -0.00359 2.12097 A16 2.09832 0.00052 0.00000 0.00232 0.00182 2.10014 A17 2.05495 -0.00041 0.00000 -0.00104 -0.00079 2.05416 A18 2.12991 -0.00011 0.00000 -0.00127 -0.00102 2.12888 A19 2.17291 0.00000 0.00000 -0.00423 -0.00423 2.16869 A20 2.13341 0.00015 0.00000 0.00182 0.00182 2.13522 A21 1.95177 0.00035 0.00000 0.00213 0.00213 1.95390 A22 2.15200 -0.00042 0.00000 0.00307 0.00374 2.15574 A23 2.14796 0.00059 0.00000 0.00354 0.00127 2.14923 A24 1.57532 0.00489 0.00000 0.05717 0.05543 1.63075 A25 1.98070 -0.00012 0.00000 -0.00629 -0.00478 1.97592 A26 1.54270 -0.00200 0.00000 0.08512 0.08475 1.62744 A27 2.30813 0.00062 0.00000 -0.00044 -0.00044 2.30769 A28 2.09751 0.00335 0.00000 0.02311 0.02081 2.11832 A29 1.83963 0.00359 0.00000 0.02907 0.03168 1.87131 D1 0.01991 0.00021 0.00000 -0.00878 -0.00874 0.01117 D2 -3.08651 0.00021 0.00000 -0.01033 -0.01020 -3.09670 D3 3.13439 0.00005 0.00000 -0.00333 -0.00335 3.13104 D4 0.02798 0.00006 0.00000 -0.00488 -0.00481 0.02317 D5 0.13392 -0.00048 0.00000 -0.04356 -0.04361 0.09031 D6 -3.01042 -0.00060 0.00000 -0.04355 -0.04356 -3.05398 D7 -2.98171 -0.00034 0.00000 -0.04876 -0.04876 -3.03047 D8 0.15713 -0.00045 0.00000 -0.04875 -0.04871 0.10843 D9 -0.28271 0.00119 0.00000 0.09858 0.09876 -0.18394 D10 2.73389 0.00253 0.00000 0.11647 0.11664 2.85054 D11 2.82542 0.00118 0.00000 0.09999 0.10009 2.92551 D12 -0.44117 0.00253 0.00000 0.11788 0.11797 -0.32320 D13 0.39045 -0.00242 0.00000 -0.13628 -0.13632 0.25413 D14 -2.91123 -0.00079 0.00000 -0.12498 -0.12482 -3.03605 D15 -2.62479 -0.00360 0.00000 -0.15391 -0.15401 -2.77880 D16 0.35671 -0.00197 0.00000 -0.14261 -0.14251 0.21420 D17 2.81484 0.00262 0.00000 0.01558 0.01575 2.83059 D18 -0.06818 0.00005 0.00000 0.01669 0.01686 -0.05132 D19 -0.45909 0.00386 0.00000 0.03555 0.03537 -0.42372 D20 2.94107 0.00129 0.00000 0.03665 0.03648 2.97755 D21 -0.25747 0.00171 0.00000 0.09087 0.09108 -0.16639 D22 2.88142 0.00159 0.00000 0.09101 0.09115 2.97258 D23 3.04292 -0.00008 0.00000 0.07893 0.07900 3.12192 D24 -0.10137 -0.00020 0.00000 0.07906 0.07907 -0.02230 D25 0.29862 -0.00371 0.00000 -0.02264 -0.02144 0.27717 D26 -2.92428 -0.00283 0.00000 -0.01779 -0.01771 -2.94199 D27 -1.38407 -0.00204 0.00000 0.12098 0.12001 -1.26406 D28 -3.00992 -0.00208 0.00000 -0.00887 -0.00788 -3.01779 D29 0.05037 -0.00120 0.00000 -0.00401 -0.00414 0.04622 D30 1.59058 -0.00041 0.00000 0.13475 0.13358 1.72416 D31 -0.00688 -0.00031 0.00000 -0.00058 -0.00056 -0.00744 D32 3.13758 -0.00019 0.00000 -0.00059 -0.00061 3.13697 D33 3.13754 -0.00018 0.00000 -0.00073 -0.00063 3.13691 D34 -0.00118 -0.00006 0.00000 -0.00074 -0.00069 -0.00187 D35 1.14656 -0.00158 0.00000 -0.08888 -0.09189 1.05467 D36 -2.98855 -0.00112 0.00000 -0.08818 -0.08442 -3.07298 D37 1.66490 0.00028 0.00000 0.09622 0.09563 1.76054 D38 1.29135 -0.00044 0.00000 0.04448 0.04506 1.33641 Item Value Threshold Converged? Maximum Force 0.008053 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.333309 0.001800 NO RMS Displacement 0.111239 0.001200 NO Predicted change in Energy=-2.702716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795803 1.093694 -0.471125 2 6 0 -1.753133 1.553809 0.253292 3 6 0 -0.685331 0.659810 0.715555 4 6 0 -0.915662 -0.788969 0.564920 5 6 0 -2.012751 -1.205845 -0.311890 6 6 0 -2.901833 -0.317570 -0.807694 7 1 0 -3.595765 1.752600 -0.808062 8 1 0 -1.679365 2.599704 0.549178 9 1 0 -2.076514 -2.268991 -0.548027 10 1 0 -3.715690 -0.621427 -1.462532 11 6 0 0.501700 1.159592 1.138629 12 1 0 1.214451 0.610247 1.737435 13 1 0 0.727256 2.216490 1.110296 14 6 0 -0.050406 -1.703971 1.067354 15 1 0 0.706856 -1.468898 1.804330 16 1 0 -0.094517 -2.757559 0.821936 17 16 0 2.104348 0.025458 -0.630645 18 8 0 1.524290 -1.274172 -0.496257 19 8 0 3.341252 0.565996 -0.197664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350425 0.000000 3 C 2.459788 1.467352 0.000000 4 C 2.855300 2.507404 1.474688 0.000000 5 C 2.434421 2.828874 2.509653 1.464987 0.000000 6 C 1.454712 2.438701 2.861545 2.459910 1.351044 7 H 1.089781 2.135716 3.462113 3.940508 3.391831 8 H 2.134367 1.089444 2.186086 3.473700 3.915967 9 H 3.439614 3.919246 3.479930 2.185565 1.090920 10 H 2.184198 3.395193 3.945721 3.461039 2.136708 11 C 3.670038 2.454282 1.355661 2.476883 3.744565 12 H 4.603650 3.449572 2.157746 2.805348 4.232347 13 H 4.021630 2.706646 2.138802 3.468342 4.608973 14 C 4.210825 3.764984 2.472722 1.355853 2.449743 15 H 4.900326 4.194523 2.766770 2.151977 3.455987 16 H 4.878637 4.654273 3.469697 2.148415 2.715327 17 S 5.017774 4.242330 3.161798 3.348601 4.309086 18 O 4.926523 4.393268 3.176665 2.704604 3.542502 19 O 6.165767 5.208829 4.129908 4.531973 5.640729 6 7 8 9 10 6 C 0.000000 7 H 2.183379 0.000000 8 H 3.441805 2.496453 0.000000 9 H 2.134625 4.306847 5.006574 0.000000 10 H 1.087891 2.465506 4.309210 2.497536 0.000000 11 C 4.189776 4.574985 2.679257 4.609467 5.265401 12 H 4.927710 5.560819 3.707299 4.933944 6.005256 13 H 4.823944 4.752242 2.500706 5.543528 5.866259 14 C 3.683551 5.294774 4.630727 2.652134 4.583288 15 H 4.601180 5.976218 4.880879 3.731070 5.563228 16 H 4.060821 5.937774 5.593426 2.458416 4.784846 17 S 5.021042 5.958673 4.726014 4.769794 5.914672 18 O 4.539014 5.955966 5.134516 3.736059 5.368161 19 O 6.334741 7.064193 5.468120 6.124712 7.267069 11 12 13 14 15 11 C 0.000000 12 H 1.080909 0.000000 13 H 1.081069 1.791837 0.000000 14 C 2.917173 2.721117 3.997076 0.000000 15 H 2.719230 2.141255 3.750225 1.082515 0.000000 16 H 3.974902 3.727419 5.049716 1.082693 1.807745 17 S 2.642928 2.596479 3.118955 3.243007 3.180439 18 O 3.105117 2.938778 3.924410 2.260370 2.449248 19 O 3.193914 2.875735 3.356764 4.272747 3.884433 16 17 18 19 16 H 0.000000 17 S 3.832778 0.000000 18 O 2.560978 1.429534 0.000000 19 O 4.887752 1.417598 2.603215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844292 -0.965146 -0.553478 2 6 0 1.821433 -1.523113 0.129222 3 6 0 0.717633 -0.712763 0.656555 4 6 0 0.888026 0.751607 0.620626 5 6 0 1.967053 1.280690 -0.217203 6 6 0 2.892051 0.471323 -0.778118 7 1 0 3.670774 -1.562162 -0.938343 8 1 0 1.790842 -2.591132 0.342029 9 1 0 1.986931 2.360796 -0.369128 10 1 0 3.692732 0.858784 -1.404449 11 6 0 -0.447807 -1.292551 1.035254 12 1 0 -1.182653 -0.821609 1.672890 13 1 0 -0.629578 -2.352351 0.923478 14 6 0 -0.014269 1.588056 1.190322 15 1 0 -0.761246 1.264997 1.904113 16 1 0 -0.013631 2.658562 1.028332 17 16 0 -2.095736 -0.090048 -0.645040 18 8 0 -1.569783 1.217791 -0.407349 19 8 0 -3.309326 -0.713259 -0.259822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8937468 0.6536730 0.5737984 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7565059110 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999206 0.037708 0.001433 0.012763 Ang= 4.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.430084617801E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.000037020 0.000824941 0.001619716 2 6 -0.002018693 0.000533502 -0.001842869 3 6 0.005007542 0.001797325 0.000313524 4 6 0.006092675 -0.004396526 -0.000147787 5 6 -0.003045139 0.000834004 -0.001076174 6 6 0.000994086 -0.001407631 -0.000302353 7 1 0.000267461 -0.000138958 -0.000312679 8 1 0.000823974 0.000039398 -0.001228267 9 1 -0.000239323 0.000134145 0.000631387 10 1 -0.000137942 0.000080332 0.000352103 11 6 -0.005884499 0.001087472 0.006072302 12 1 0.001166447 -0.001077691 -0.002982977 13 1 -0.000194565 -0.000034016 0.000447501 14 6 -0.007573143 0.000453445 0.003729599 15 1 0.001240228 -0.000041295 -0.002278464 16 1 -0.000681301 0.000387774 0.000487826 17 16 -0.000759037 -0.002557047 -0.001585249 18 8 0.005486559 0.003363976 -0.001829742 19 8 -0.000582350 0.000116851 -0.000067398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007573143 RMS 0.002410764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005164020 RMS 0.001297177 Search for a saddle point. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00333 0.00328 0.00725 0.00856 0.01010 Eigenvalues --- 0.01088 0.01562 0.01836 0.02049 0.02238 Eigenvalues --- 0.02303 0.02573 0.02817 0.03047 0.03346 Eigenvalues --- 0.03405 0.04504 0.06021 0.07244 0.07933 Eigenvalues --- 0.08637 0.09552 0.10385 0.10603 0.10935 Eigenvalues --- 0.11147 0.11176 0.14557 0.14671 0.15105 Eigenvalues --- 0.16405 0.17865 0.24943 0.26199 0.26263 Eigenvalues --- 0.26696 0.27340 0.27486 0.27656 0.28035 Eigenvalues --- 0.30288 0.38205 0.39254 0.41794 0.43325 Eigenvalues --- 0.50595 0.56419 0.65561 0.71356 0.72356 Eigenvalues --- 0.77465 Eigenvectors required to have negative eigenvalues: R17 R18 D14 D19 D37 1 -0.50034 -0.47887 -0.20998 -0.20428 0.19832 D25 D27 D16 D17 D38 1 0.19427 0.19160 -0.17524 -0.16947 0.16297 RFO step: Lambda0=3.071479874D-03 Lambda=-5.73455078D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.11036859 RMS(Int)= 0.00863630 Iteration 2 RMS(Cart)= 0.01685316 RMS(Int)= 0.00068759 Iteration 3 RMS(Cart)= 0.00010467 RMS(Int)= 0.00068513 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00068513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55193 -0.00087 0.00000 0.00059 0.00082 2.55276 R2 2.74901 0.00050 0.00000 -0.00291 -0.00239 2.74661 R3 2.05939 -0.00018 0.00000 0.00040 0.00040 2.05979 R4 2.77289 0.00178 0.00000 -0.00152 -0.00179 2.77111 R5 2.05875 -0.00024 0.00000 0.00066 0.00066 2.05941 R6 2.78676 0.00257 0.00000 -0.00309 -0.00360 2.78315 R7 2.56183 -0.00321 0.00000 0.00382 0.00382 2.56565 R8 2.76842 0.00188 0.00000 -0.00163 -0.00183 2.76659 R9 2.56219 -0.00357 0.00000 0.00297 0.00297 2.56517 R10 2.55310 -0.00125 0.00000 -0.00003 0.00026 2.55337 R11 2.06154 -0.00025 0.00000 0.00016 0.00016 2.06170 R12 2.05582 -0.00013 0.00000 0.00020 0.00020 2.05601 R13 2.04262 -0.00034 0.00000 0.00141 0.00141 2.04403 R14 2.04292 -0.00009 0.00000 0.00000 0.00000 2.04292 R15 2.04566 -0.00064 0.00000 0.00010 0.00058 2.04624 R16 2.04599 -0.00046 0.00000 -0.00048 -0.00048 2.04551 R17 4.27148 0.00516 0.00000 -0.06643 -0.06613 4.20535 R18 4.62841 0.00026 0.00000 -0.27495 -0.27546 4.35295 R19 2.70143 -0.00261 0.00000 0.00426 0.00426 2.70569 R20 2.67887 -0.00048 0.00000 0.00161 0.00161 2.68048 A1 2.10706 0.00037 0.00000 0.00204 0.00149 2.10856 A2 2.12541 -0.00006 0.00000 -0.00170 -0.00143 2.12398 A3 2.05051 -0.00030 0.00000 -0.00020 0.00006 2.05057 A4 2.12149 0.00046 0.00000 0.00496 0.00364 2.12512 A5 2.12360 -0.00014 0.00000 -0.00411 -0.00346 2.12014 A6 2.03764 -0.00032 0.00000 -0.00070 -0.00005 2.03759 A7 2.04061 -0.00078 0.00000 0.00743 0.00527 2.04588 A8 2.10702 -0.00044 0.00000 -0.00654 -0.00552 2.10150 A9 2.13037 0.00131 0.00000 0.00066 0.00169 2.13206 A10 2.04616 -0.00047 0.00000 0.01016 0.00810 2.05426 A11 2.12406 0.00039 0.00000 -0.00334 -0.00233 2.12173 A12 2.10326 0.00023 0.00000 -0.00522 -0.00423 2.09903 A13 2.12394 0.00045 0.00000 0.00369 0.00250 2.12643 A14 2.03828 -0.00037 0.00000 -0.00036 0.00024 2.03851 A15 2.12097 -0.00008 0.00000 -0.00332 -0.00273 2.11824 A16 2.10014 0.00026 0.00000 0.00055 0.00008 2.10022 A17 2.05416 -0.00024 0.00000 0.00013 0.00037 2.05453 A18 2.12888 -0.00003 0.00000 -0.00069 -0.00045 2.12843 A19 2.16869 -0.00004 0.00000 -0.00454 -0.00454 2.16415 A20 2.13522 0.00025 0.00000 0.00269 0.00269 2.13791 A21 1.95390 0.00025 0.00000 0.00161 0.00161 1.95551 A22 2.15574 -0.00011 0.00000 0.00588 0.00617 2.16191 A23 2.14923 0.00042 0.00000 -0.00509 -0.00643 2.14280 A24 1.63075 0.00154 0.00000 0.03761 0.03693 1.66768 A25 1.97592 -0.00023 0.00000 -0.00072 0.00031 1.97624 A26 1.62744 -0.00071 0.00000 0.07213 0.07195 1.69939 A27 2.30769 0.00073 0.00000 -0.00197 -0.00197 2.30572 A28 2.11832 0.00122 0.00000 0.00678 0.00492 2.12324 A29 1.87131 0.00185 0.00000 0.02464 0.02680 1.89811 D1 0.01117 0.00011 0.00000 -0.01020 -0.01020 0.00097 D2 -3.09670 0.00007 0.00000 -0.01531 -0.01528 -3.11198 D3 3.13104 0.00004 0.00000 -0.00238 -0.00237 3.12867 D4 0.02317 -0.00001 0.00000 -0.00749 -0.00746 0.01572 D5 0.09031 -0.00036 0.00000 -0.04446 -0.04444 0.04587 D6 -3.05398 -0.00044 0.00000 -0.04485 -0.04479 -3.09877 D7 -3.03047 -0.00028 0.00000 -0.05194 -0.05193 -3.08240 D8 0.10843 -0.00037 0.00000 -0.05232 -0.05228 0.05615 D9 -0.18394 0.00084 0.00000 0.10051 0.10054 -0.08340 D10 2.85054 0.00182 0.00000 0.11660 0.11663 2.96717 D11 2.92551 0.00089 0.00000 0.10531 0.10533 3.03084 D12 -0.32320 0.00187 0.00000 0.12140 0.12142 -0.20178 D13 0.25413 -0.00152 0.00000 -0.13556 -0.13562 0.11851 D14 -3.03605 -0.00034 0.00000 -0.12376 -0.12365 3.12349 D15 -2.77880 -0.00240 0.00000 -0.15141 -0.15154 -2.93034 D16 0.21420 -0.00122 0.00000 -0.13961 -0.13957 0.07463 D17 2.83059 0.00236 0.00000 0.01947 0.01958 2.85018 D18 -0.05132 -0.00001 0.00000 0.02046 0.02057 -0.03075 D19 -0.42372 0.00326 0.00000 0.03679 0.03668 -0.38704 D20 2.97755 0.00089 0.00000 0.03778 0.03767 3.01522 D21 -0.16639 0.00111 0.00000 0.08824 0.08838 -0.07801 D22 2.97258 0.00106 0.00000 0.09172 0.09186 3.06444 D23 3.12192 -0.00007 0.00000 0.07643 0.07642 -3.08484 D24 -0.02230 -0.00012 0.00000 0.07991 0.07990 0.05761 D25 0.27717 -0.00296 0.00000 -0.00847 -0.00803 0.26914 D26 -2.94199 -0.00156 0.00000 -0.00736 -0.00717 -2.94916 D27 -1.26406 -0.00135 0.00000 0.10357 0.10321 -1.16085 D28 -3.01779 -0.00180 0.00000 0.00501 0.00527 -3.01252 D29 0.04622 -0.00040 0.00000 0.00612 0.00613 0.05235 D30 1.72416 -0.00019 0.00000 0.11705 0.11652 1.84067 D31 -0.00744 -0.00021 0.00000 0.00240 0.00247 -0.00497 D32 3.13697 -0.00011 0.00000 0.00279 0.00283 3.13981 D33 3.13691 -0.00015 0.00000 -0.00125 -0.00117 3.13573 D34 -0.00187 -0.00006 0.00000 -0.00086 -0.00081 -0.00268 D35 1.05467 -0.00190 0.00000 -0.09635 -0.09797 0.95670 D36 -3.07298 -0.00139 0.00000 -0.08953 -0.08716 3.12305 D37 1.76054 -0.00001 0.00000 0.10716 0.10679 1.86733 D38 1.33641 -0.00043 0.00000 0.05745 0.05782 1.39423 Item Value Threshold Converged? Maximum Force 0.005164 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.337200 0.001800 NO RMS Displacement 0.106877 0.001200 NO Predicted change in Energy=-1.263190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756252 1.095391 -0.522505 2 6 0 -1.684172 1.546787 0.164307 3 6 0 -0.669098 0.633180 0.698439 4 6 0 -0.917955 -0.810898 0.550821 5 6 0 -2.074434 -1.224218 -0.246089 6 6 0 -2.944740 -0.326391 -0.758118 7 1 0 -3.516291 1.774491 -0.908827 8 1 0 -1.546235 2.607920 0.370740 9 1 0 -2.202751 -2.295499 -0.407889 10 1 0 -3.803858 -0.631367 -1.351953 11 6 0 0.493566 1.118049 1.204810 12 1 0 1.160944 0.549572 1.838382 13 1 0 0.729209 2.173107 1.210601 14 6 0 -0.027481 -1.734415 0.994419 15 1 0 0.780548 -1.512793 1.680338 16 1 0 -0.100924 -2.785531 0.746569 17 16 0 2.065350 0.129318 -0.584495 18 8 0 1.571143 -1.208860 -0.461767 19 8 0 3.286815 0.732154 -0.188751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350861 0.000000 3 C 2.461820 1.466407 0.000000 4 C 2.857500 2.509016 1.472780 0.000000 5 C 2.433488 2.828285 2.513370 1.464016 0.000000 6 C 1.453446 2.438995 2.867208 2.460879 1.351184 7 H 1.089991 2.135446 3.463006 3.945398 3.392702 8 H 2.133020 1.089791 2.185487 3.480730 3.917238 9 H 3.437679 3.919120 3.486146 2.184918 1.091004 10 H 2.183382 3.396538 3.953467 3.461389 2.136659 11 C 3.680414 2.451327 1.357681 2.478090 3.766424 12 H 4.606098 3.448427 2.157664 2.798306 4.237809 13 H 4.039006 2.703963 2.142183 3.471706 4.639415 14 C 4.213675 3.768289 2.470786 1.357427 2.447281 15 H 4.915699 4.211202 2.769620 2.157168 3.456200 16 H 4.870614 4.649160 3.465938 2.145934 2.705146 17 S 4.917823 4.077847 3.062189 3.327620 4.368568 18 O 4.903021 4.310758 3.123759 2.716490 3.651984 19 O 6.063167 5.049652 4.055385 4.539610 5.707334 6 7 8 9 10 6 C 0.000000 7 H 2.182450 0.000000 8 H 3.440976 2.492593 0.000000 9 H 2.133213 4.305944 5.008073 0.000000 10 H 1.087995 2.463171 4.307843 2.494822 0.000000 11 C 4.214433 4.580102 2.660108 4.639314 5.297674 12 H 4.936169 5.560946 3.703996 4.945160 6.018481 13 H 4.860169 4.761842 2.464157 5.584294 5.914427 14 C 3.682978 5.301563 4.642356 2.648223 4.580742 15 H 4.607753 5.997736 4.910116 3.724700 5.566729 16 H 4.049537 5.932864 5.596382 2.447566 4.770318 17 S 5.033767 5.828079 4.483244 4.911986 5.967849 18 O 4.610832 5.914578 4.997891 3.927590 5.478737 19 O 6.346414 6.920060 5.214393 6.272961 7.313676 11 12 13 14 15 11 C 0.000000 12 H 1.081653 0.000000 13 H 1.081068 1.793424 0.000000 14 C 2.907285 2.709469 3.985981 0.000000 15 H 2.688832 2.103100 3.716066 1.082825 0.000000 16 H 3.975091 3.729247 5.049014 1.082436 1.807976 17 S 2.578702 2.620094 3.030630 3.216583 3.078427 18 O 3.058294 2.924215 3.865666 2.225373 2.303482 19 O 3.145340 2.943115 3.252058 4.297488 3.848981 16 17 18 19 16 H 0.000000 17 S 3.867921 0.000000 18 O 2.596493 1.431790 0.000000 19 O 4.972495 1.418450 2.604919 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763283 -1.081399 -0.525104 2 6 0 1.683623 -1.548549 0.138922 3 6 0 0.660835 -0.647696 0.679956 4 6 0 0.909367 0.799485 0.566031 5 6 0 2.074807 1.231006 -0.207844 6 6 0 2.952547 0.345288 -0.728205 7 1 0 3.528926 -1.751239 -0.916494 8 1 0 1.544735 -2.613988 0.321112 9 1 0 2.203520 2.305633 -0.345317 10 1 0 3.818347 0.663824 -1.304971 11 6 0 -0.507169 -1.144591 1.161786 12 1 0 -1.182991 -0.590486 1.799130 13 1 0 -0.741335 -2.199814 1.142339 14 6 0 0.012250 1.712316 1.018281 15 1 0 -0.803699 1.475221 1.689491 16 1 0 0.087164 2.768543 0.793690 17 16 0 -2.058611 -0.119977 -0.625082 18 8 0 -1.567867 1.215882 -0.468013 19 8 0 -3.283902 -0.732534 -0.257062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9019500 0.6644925 0.5781536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4114341519 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999384 0.032911 0.003346 0.011674 Ang= 4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.538083287773E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259603 0.000734330 0.000975077 2 6 -0.001577571 0.000592395 -0.001577774 3 6 0.003859991 0.001579557 0.001554750 4 6 0.004428785 -0.003269202 -0.000571167 5 6 -0.002464785 0.000577923 -0.000929600 6 6 0.000595282 -0.001066045 0.000003647 7 1 0.000166590 -0.000161910 -0.000141987 8 1 0.000478609 -0.000143074 -0.000726862 9 1 -0.000002720 0.000152114 0.000301891 10 1 -0.000040247 0.000101296 0.000245924 11 6 -0.004500247 0.000449648 0.003384329 12 1 0.001014031 -0.000697085 -0.002216470 13 1 -0.000128857 -0.000055099 0.000254255 14 6 -0.006584763 0.000030695 0.003944803 15 1 0.000403263 -0.000263637 -0.001114980 16 1 -0.000160007 0.000060323 0.000441944 17 16 0.000078006 -0.001619904 -0.001348210 18 8 0.004699292 0.002947352 -0.002586867 19 8 -0.000524254 0.000050323 0.000107296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006584763 RMS 0.001911959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005147234 RMS 0.000989218 Search for a saddle point. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00031 0.00547 0.00686 0.00843 Eigenvalues --- 0.01087 0.01600 0.01830 0.01983 0.02239 Eigenvalues --- 0.02295 0.02615 0.02822 0.03048 0.03271 Eigenvalues --- 0.03368 0.04627 0.06039 0.07276 0.07942 Eigenvalues --- 0.08638 0.09618 0.10383 0.10605 0.10936 Eigenvalues --- 0.11146 0.11175 0.14631 0.14694 0.15291 Eigenvalues --- 0.16499 0.18098 0.25042 0.26216 0.26282 Eigenvalues --- 0.26694 0.27359 0.27514 0.27673 0.28036 Eigenvalues --- 0.30542 0.38296 0.39271 0.41903 0.43374 Eigenvalues --- 0.50618 0.56531 0.65619 0.71384 0.72368 Eigenvalues --- 0.77548 Eigenvectors required to have negative eigenvalues: R18 R17 D37 D19 D17 1 0.50576 0.49907 -0.25815 0.25076 0.20727 D38 D27 D25 D14 D24 1 -0.20012 -0.19254 -0.18771 0.18593 -0.15837 RFO step: Lambda0=4.719737841D-03 Lambda=-3.59632269D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.08502449 RMS(Int)= 0.00770881 Iteration 2 RMS(Cart)= 0.01468670 RMS(Int)= 0.00046776 Iteration 3 RMS(Cart)= 0.00008516 RMS(Int)= 0.00046532 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55276 -0.00076 0.00000 0.00195 0.00209 2.55485 R2 2.74661 0.00037 0.00000 -0.00338 -0.00310 2.74351 R3 2.05979 -0.00017 0.00000 0.00050 0.00050 2.06029 R4 2.77111 0.00148 0.00000 -0.00367 -0.00380 2.76731 R5 2.05941 -0.00022 0.00000 0.00031 0.00031 2.05972 R6 2.78315 0.00197 0.00000 -0.00734 -0.00761 2.77554 R7 2.56565 -0.00267 0.00000 0.00861 0.00861 2.57426 R8 2.76659 0.00160 0.00000 -0.00280 -0.00293 2.76366 R9 2.56517 -0.00237 0.00000 0.00621 0.00621 2.57137 R10 2.55337 -0.00092 0.00000 0.00149 0.00163 2.55499 R11 2.06170 -0.00019 0.00000 0.00013 0.00013 2.06183 R12 2.05601 -0.00013 0.00000 0.00009 0.00009 2.05610 R13 2.04403 -0.00031 0.00000 0.00236 0.00236 2.04639 R14 2.04292 -0.00008 0.00000 0.00116 0.00116 2.04409 R15 2.04624 -0.00059 0.00000 0.00115 0.00139 2.04764 R16 2.04551 -0.00015 0.00000 0.00055 0.00055 2.04606 R17 4.20535 0.00515 0.00000 -0.10037 -0.10038 4.10496 R18 4.35295 0.00078 0.00000 -0.26762 -0.26773 4.08522 R19 2.70569 -0.00151 0.00000 0.01156 0.01156 2.71725 R20 2.68048 -0.00040 0.00000 0.00496 0.00496 2.68544 A1 2.10856 0.00028 0.00000 0.00069 0.00043 2.10899 A2 2.12398 -0.00005 0.00000 -0.00158 -0.00145 2.12253 A3 2.05057 -0.00024 0.00000 0.00091 0.00104 2.05161 A4 2.12512 0.00026 0.00000 0.00078 0.00012 2.12524 A5 2.12014 -0.00006 0.00000 -0.00234 -0.00201 2.11813 A6 2.03759 -0.00020 0.00000 0.00152 0.00185 2.03944 A7 2.04588 -0.00048 0.00000 0.00347 0.00236 2.04824 A8 2.10150 -0.00012 0.00000 -0.00304 -0.00249 2.09901 A9 2.13206 0.00063 0.00000 -0.00095 -0.00040 2.13165 A10 2.05426 -0.00055 0.00000 0.00499 0.00388 2.05815 A11 2.12173 0.00031 0.00000 -0.00329 -0.00275 2.11898 A12 2.09903 0.00035 0.00000 -0.00260 -0.00206 2.09697 A13 2.12643 0.00031 0.00000 0.00047 -0.00019 2.12624 A14 2.03851 -0.00029 0.00000 0.00118 0.00151 2.04002 A15 2.11824 -0.00002 0.00000 -0.00165 -0.00132 2.11692 A16 2.10022 0.00027 0.00000 -0.00068 -0.00093 2.09930 A17 2.05453 -0.00022 0.00000 0.00129 0.00141 2.05594 A18 2.12843 -0.00005 0.00000 -0.00061 -0.00049 2.12794 A19 2.16415 0.00006 0.00000 -0.00625 -0.00659 2.15755 A20 2.13791 0.00016 0.00000 -0.00268 -0.00302 2.13489 A21 1.95551 0.00015 0.00000 -0.00127 -0.00163 1.95388 A22 2.16191 -0.00010 0.00000 0.00240 0.00269 2.16460 A23 2.14280 0.00043 0.00000 -0.00301 -0.00427 2.13853 A24 1.66768 0.00145 0.00000 0.04275 0.04222 1.70990 A25 1.97624 -0.00028 0.00000 -0.00037 0.00049 1.97673 A26 1.69939 -0.00058 0.00000 0.05824 0.05776 1.75715 A27 2.30572 0.00045 0.00000 -0.01449 -0.01449 2.29122 A28 2.12324 0.00092 0.00000 0.00561 0.00439 2.12763 A29 1.89811 0.00142 0.00000 0.02644 0.02789 1.92599 D1 0.00097 0.00002 0.00000 -0.00496 -0.00494 -0.00397 D2 -3.11198 0.00000 0.00000 -0.00340 -0.00340 -3.11539 D3 3.12867 -0.00002 0.00000 -0.00323 -0.00318 3.12549 D4 0.01572 -0.00004 0.00000 -0.00167 -0.00165 0.01406 D5 0.04587 -0.00023 0.00000 -0.02990 -0.02984 0.01603 D6 -3.09877 -0.00026 0.00000 -0.03106 -0.03101 -3.12978 D7 -3.08240 -0.00019 0.00000 -0.03155 -0.03151 -3.11390 D8 0.05615 -0.00022 0.00000 -0.03271 -0.03267 0.02347 D9 -0.08340 0.00053 0.00000 0.06987 0.06985 -0.01356 D10 2.96717 0.00094 0.00000 0.06358 0.06355 3.03072 D11 3.03084 0.00055 0.00000 0.06832 0.06832 3.09916 D12 -0.20178 0.00097 0.00000 0.06202 0.06203 -0.13975 D13 0.11851 -0.00088 0.00000 -0.09919 -0.09924 0.01928 D14 3.12349 0.00003 0.00000 -0.10692 -0.10693 3.01656 D15 -2.93034 -0.00126 0.00000 -0.09266 -0.09271 -3.02305 D16 0.07463 -0.00036 0.00000 -0.10039 -0.10040 -0.02577 D17 2.85018 0.00193 0.00000 -0.03552 -0.03544 2.81473 D18 -0.03075 0.00007 0.00000 0.01568 0.01568 -0.01507 D19 -0.38704 0.00231 0.00000 -0.04191 -0.04191 -0.42895 D20 3.01522 0.00044 0.00000 0.00929 0.00922 3.02443 D21 -0.07801 0.00064 0.00000 0.06981 0.06981 -0.00820 D22 3.06444 0.00062 0.00000 0.07193 0.07198 3.13641 D23 -3.08484 -0.00025 0.00000 0.07750 0.07747 -3.00737 D24 0.05761 -0.00027 0.00000 0.07963 0.07963 0.13724 D25 0.26914 -0.00198 0.00000 0.02954 0.02964 0.29879 D26 -2.94916 -0.00109 0.00000 0.01276 0.01281 -2.93635 D27 -1.16085 -0.00071 0.00000 0.11181 0.11174 -1.04911 D28 -3.01252 -0.00113 0.00000 0.02219 0.02224 -2.99028 D29 0.05235 -0.00024 0.00000 0.00541 0.00541 0.05776 D30 1.84067 0.00014 0.00000 0.10447 0.10433 1.94500 D31 -0.00497 -0.00009 0.00000 -0.00459 -0.00454 -0.00950 D32 3.13981 -0.00005 0.00000 -0.00338 -0.00332 3.13648 D33 3.13573 -0.00007 0.00000 -0.00681 -0.00680 3.12894 D34 -0.00268 -0.00003 0.00000 -0.00561 -0.00558 -0.00826 D35 0.95670 -0.00128 0.00000 -0.09323 -0.09472 0.86198 D36 3.12305 -0.00064 0.00000 -0.07490 -0.07285 3.05019 D37 1.86733 -0.00030 0.00000 0.15566 0.15545 2.02278 D38 1.39423 -0.00033 0.00000 0.10953 0.10973 1.50397 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.235217 0.001800 NO RMS Displacement 0.083028 0.001200 NO Predicted change in Energy= 6.898567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728599 1.092687 -0.557930 2 6 0 -1.633596 1.534444 0.100579 3 6 0 -0.658933 0.609685 0.683081 4 6 0 -0.923857 -0.827944 0.540716 5 6 0 -2.123475 -1.234144 -0.190532 6 6 0 -2.978121 -0.328595 -0.717396 7 1 0 -3.460302 1.783324 -0.977798 8 1 0 -1.450333 2.598958 0.246268 9 1 0 -2.301139 -2.306011 -0.290393 10 1 0 -3.868574 -0.629030 -1.265724 11 6 0 0.497052 1.083131 1.226442 12 1 0 1.110285 0.518053 1.917318 13 1 0 0.742287 2.136599 1.236678 14 6 0 -0.007293 -1.758977 0.921010 15 1 0 0.830215 -1.552664 1.576848 16 1 0 -0.097497 -2.805666 0.659084 17 16 0 2.028693 0.219566 -0.503042 18 8 0 1.605859 -1.150946 -0.400627 19 8 0 3.260713 0.847524 -0.175551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351966 0.000000 3 C 2.461080 1.464396 0.000000 4 C 2.855335 2.505660 1.468752 0.000000 5 C 2.432138 2.826624 2.511531 1.462466 0.000000 6 C 1.451803 2.438800 2.867113 2.460122 1.352045 7 H 1.090256 2.135811 3.461735 3.944384 3.392935 8 H 2.132968 1.089955 2.185023 3.479589 3.916195 9 H 3.435905 3.917597 3.485079 2.184566 1.091071 10 H 2.182848 3.397430 3.953992 3.460369 2.137188 11 C 3.686313 2.451717 1.362239 2.478187 3.774221 12 H 4.603703 3.444195 2.159136 2.800799 4.239154 13 H 4.044431 2.701506 2.145077 3.471155 4.648809 14 C 4.210078 3.763588 2.468158 1.360711 2.447285 15 H 4.921413 4.216631 2.773470 2.162303 3.456786 16 H 4.858083 4.637681 3.461273 2.146687 2.701133 17 S 4.837062 3.937718 2.963514 3.302160 4.410378 18 O 4.883252 4.237523 3.066517 2.718441 3.736174 19 O 6.006511 4.949988 4.019633 4.564084 5.772612 6 7 8 9 10 6 C 0.000000 7 H 2.181859 0.000000 8 H 3.439964 2.490697 0.000000 9 H 2.133263 4.305676 5.007055 0.000000 10 H 1.088040 2.463542 4.307426 2.494071 0.000000 11 C 4.224726 4.583623 2.655331 4.649403 5.310469 12 H 4.936962 5.556336 3.698559 4.948448 6.019684 13 H 4.872066 4.763450 2.449953 5.597425 5.930494 14 C 3.681873 5.298740 4.639961 2.651127 4.579092 15 H 4.611434 6.005295 4.920092 3.722835 5.568836 16 H 4.040863 5.920023 5.586640 2.450959 4.760636 17 S 5.041291 5.727110 4.280957 5.017090 6.006626 18 O 4.667920 5.882946 4.880631 4.075654 5.566885 19 O 6.371806 6.833108 5.043750 6.394699 7.361755 11 12 13 14 15 11 C 0.000000 12 H 1.082902 0.000000 13 H 1.081684 1.793986 0.000000 14 C 2.902624 2.725155 3.979576 0.000000 15 H 2.679775 2.117127 3.705956 1.083562 0.000000 16 H 3.974685 3.753530 5.046269 1.082728 1.809130 17 S 2.466329 2.605899 2.890758 3.176128 2.983804 18 O 2.977903 2.898969 3.772860 2.172253 2.161806 19 O 3.107880 3.018774 3.162053 4.321592 3.839157 16 17 18 19 16 H 0.000000 17 S 3.875983 0.000000 18 O 2.600482 1.437908 0.000000 19 O 5.031897 1.421076 2.604436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703868 -1.165866 -0.489432 2 6 0 1.579599 -1.558867 0.150398 3 6 0 0.618892 -0.591765 0.685386 4 6 0 0.930768 0.833503 0.516341 5 6 0 2.160343 1.186107 -0.192616 6 6 0 3.000294 0.243109 -0.675588 7 1 0 3.424759 -1.887872 -0.873726 8 1 0 1.360535 -2.613636 0.316156 9 1 0 2.372869 2.249499 -0.312893 10 1 0 3.913092 0.503628 -1.207340 11 6 0 -0.564344 -1.017409 1.209288 12 1 0 -1.177551 -0.417824 1.870462 13 1 0 -0.841552 -2.062581 1.237797 14 6 0 0.033447 1.800255 0.850617 15 1 0 -0.826331 1.634821 1.488991 16 1 0 0.161939 2.837158 0.566679 17 16 0 -2.024656 -0.150906 -0.579411 18 8 0 -1.563251 1.208534 -0.498126 19 8 0 -3.283058 -0.733920 -0.269613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401239 0.6735650 0.5800608 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2541700714 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.025813 0.002956 0.009346 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.436032468866E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9999 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 0.000313167 0.000608211 0.000595642 2 6 -0.001550285 0.000608465 -0.001230258 3 6 0.002890776 0.001054210 0.001785685 4 6 0.003466237 -0.002489284 -0.001328128 5 6 -0.002057736 0.000517471 -0.001002393 6 6 0.000314412 -0.000853534 0.000254208 7 1 0.000139434 -0.000190913 -0.000082976 8 1 0.000347323 -0.000236036 -0.000517159 9 1 0.000214079 0.000181319 -0.000016062 10 1 -0.000018707 0.000121985 0.000259827 11 6 -0.003198036 0.000858217 0.002464697 12 1 0.000977011 -0.000817349 -0.002050087 13 1 -0.000317247 0.000131782 0.000440162 14 6 -0.005588993 -0.000230503 0.005113405 15 1 -0.000457914 -0.000798442 0.000725832 16 1 0.000222960 0.000080326 0.000105848 17 16 0.001830189 -0.001492320 -0.002434139 18 8 0.003632699 0.002752868 -0.003956612 19 8 -0.001159372 0.000193529 0.000872509 ------------------------------------------------------------------- Cartesian Forces: Max 0.005588993 RMS 0.001761863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005011949 RMS 0.000987811 Search for a saddle point. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01206 0.00141 0.00359 0.00813 0.00894 Eigenvalues --- 0.01089 0.01777 0.01940 0.02009 0.02238 Eigenvalues --- 0.02302 0.02658 0.02822 0.03049 0.03238 Eigenvalues --- 0.03398 0.04609 0.06226 0.07382 0.07949 Eigenvalues --- 0.08640 0.09618 0.10383 0.10605 0.10936 Eigenvalues --- 0.11146 0.11174 0.14635 0.14702 0.15324 Eigenvalues --- 0.16509 0.18144 0.25169 0.26220 0.26290 Eigenvalues --- 0.26700 0.27373 0.27527 0.27697 0.28036 Eigenvalues --- 0.30984 0.38288 0.39272 0.42031 0.43443 Eigenvalues --- 0.50619 0.56569 0.65629 0.71394 0.72371 Eigenvalues --- 0.77608 Eigenvectors required to have negative eigenvalues: R17 D35 D36 R18 D37 1 0.49074 -0.39190 -0.37541 0.27421 0.27149 D17 D38 D19 A29 A24 1 0.22747 0.22731 0.21563 0.17336 0.12877 RFO step: Lambda0=2.248099394D-03 Lambda=-3.70943268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07147813 RMS(Int)= 0.03616635 Iteration 2 RMS(Cart)= 0.06741433 RMS(Int)= 0.00389949 Iteration 3 RMS(Cart)= 0.00480238 RMS(Int)= 0.00125963 Iteration 4 RMS(Cart)= 0.00002014 RMS(Int)= 0.00125959 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00125959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55485 -0.00069 0.00000 -0.00214 -0.00214 2.55270 R2 2.74351 0.00014 0.00000 0.00239 0.00235 2.74586 R3 2.06029 -0.00018 0.00000 -0.00060 -0.00060 2.05969 R4 2.76731 0.00142 0.00000 0.00431 0.00435 2.77166 R5 2.05972 -0.00024 0.00000 -0.00109 -0.00109 2.05862 R6 2.77554 0.00190 0.00000 0.00916 0.00921 2.78474 R7 2.57426 -0.00175 0.00000 -0.00701 -0.00701 2.56725 R8 2.76366 0.00148 0.00000 0.00419 0.00419 2.76785 R9 2.57137 -0.00125 0.00000 -0.00760 -0.00760 2.56377 R10 2.55499 -0.00080 0.00000 -0.00253 -0.00257 2.55242 R11 2.06183 -0.00021 0.00000 -0.00081 -0.00081 2.06101 R12 2.05610 -0.00015 0.00000 -0.00025 -0.00025 2.05584 R13 2.04639 -0.00033 0.00000 -0.00018 -0.00018 2.04620 R14 2.04409 0.00006 0.00000 -0.00247 -0.00247 2.04161 R15 2.04764 -0.00068 0.00000 -0.00220 -0.00049 2.04715 R16 2.04606 -0.00012 0.00000 -0.00112 -0.00112 2.04494 R17 4.10496 0.00501 0.00000 0.09930 0.09783 4.20279 R18 4.08522 0.00226 0.00000 0.12791 0.12855 4.21377 R19 2.71725 -0.00093 0.00000 -0.00669 -0.00669 2.71056 R20 2.68544 -0.00072 0.00000 0.00062 0.00062 2.68607 A1 2.10899 0.00021 0.00000 0.00119 0.00112 2.11011 A2 2.12253 -0.00001 0.00000 0.00091 0.00093 2.12346 A3 2.05161 -0.00021 0.00000 -0.00219 -0.00217 2.04944 A4 2.12524 0.00029 0.00000 0.00029 0.00029 2.12554 A5 2.11813 -0.00007 0.00000 0.00145 0.00142 2.11955 A6 2.03944 -0.00022 0.00000 -0.00202 -0.00205 2.03739 A7 2.04824 -0.00046 0.00000 -0.00223 -0.00241 2.04582 A8 2.09901 -0.00031 0.00000 0.00480 0.00451 2.10351 A9 2.13165 0.00080 0.00000 0.00106 0.00077 2.13242 A10 2.05815 -0.00070 0.00000 -0.00077 -0.00074 2.05741 A11 2.11898 0.00094 0.00000 -0.00546 -0.00548 2.11350 A12 2.09697 -0.00011 0.00000 0.00658 0.00656 2.10353 A13 2.12624 0.00042 0.00000 -0.00041 -0.00054 2.12570 A14 2.04002 -0.00035 0.00000 -0.00205 -0.00209 2.03793 A15 2.11692 -0.00007 0.00000 0.00252 0.00247 2.11939 A16 2.09930 0.00024 0.00000 0.00141 0.00130 2.10060 A17 2.05594 -0.00021 0.00000 -0.00196 -0.00192 2.05401 A18 2.12794 -0.00003 0.00000 0.00058 0.00062 2.12857 A19 2.15755 0.00003 0.00000 0.00043 0.00011 2.15766 A20 2.13489 0.00006 0.00000 0.00488 0.00456 2.13945 A21 1.95388 0.00026 0.00000 0.00665 0.00632 1.96020 A22 2.16460 -0.00002 0.00000 0.01239 0.01122 2.17581 A23 2.13853 0.00026 0.00000 0.00571 0.00662 2.14515 A24 1.70990 0.00209 0.00000 -0.12212 -0.12057 1.58934 A25 1.97673 -0.00021 0.00000 -0.01505 -0.01548 1.96125 A26 1.75715 -0.00168 0.00000 0.08004 0.07979 1.83694 A27 2.29122 0.00091 0.00000 -0.00187 -0.00187 2.28935 A28 2.12763 0.00116 0.00000 0.00166 -0.00338 2.12425 A29 1.92599 0.00152 0.00000 -0.11364 -0.10752 1.81847 D1 -0.00397 0.00006 0.00000 -0.00036 -0.00033 -0.00429 D2 -3.11539 0.00000 0.00000 0.01111 0.01115 -3.10423 D3 3.12549 0.00001 0.00000 -0.00890 -0.00889 3.11660 D4 0.01406 -0.00005 0.00000 0.00257 0.00260 0.01666 D5 0.01603 -0.00018 0.00000 0.02484 0.02487 0.04089 D6 -3.12978 -0.00023 0.00000 0.03256 0.03257 -3.09721 D7 -3.11390 -0.00013 0.00000 0.03302 0.03305 -3.08085 D8 0.02347 -0.00018 0.00000 0.04074 0.04076 0.06423 D9 -0.01356 0.00027 0.00000 -0.01946 -0.01945 -0.03300 D10 3.03072 0.00069 0.00000 0.02166 0.02168 3.05239 D11 3.09916 0.00033 0.00000 -0.03039 -0.03036 3.06880 D12 -0.13975 0.00075 0.00000 0.01073 0.01076 -0.12899 D13 0.01928 -0.00048 0.00000 0.01604 0.01602 0.03529 D14 3.01656 0.00054 0.00000 0.01929 0.01926 3.03581 D15 -3.02305 -0.00083 0.00000 -0.02612 -0.02606 -3.04911 D16 -0.02577 0.00018 0.00000 -0.02287 -0.02282 -0.04858 D17 2.81473 0.00182 0.00000 0.02529 0.02529 2.84002 D18 -0.01507 0.00032 0.00000 -0.02520 -0.02527 -0.04034 D19 -0.42895 0.00219 0.00000 0.06826 0.06833 -0.36062 D20 3.02443 0.00068 0.00000 0.01777 0.01777 3.04221 D21 -0.00820 0.00037 0.00000 0.00735 0.00735 -0.00085 D22 3.13641 0.00039 0.00000 -0.01477 -0.01474 3.12167 D23 -3.00737 -0.00073 0.00000 0.00517 0.00516 -3.00221 D24 0.13724 -0.00070 0.00000 -0.01695 -0.01693 0.12031 D25 0.29879 -0.00149 0.00000 -0.11894 -0.11984 0.17894 D26 -2.93635 -0.00119 0.00000 -0.07699 -0.07720 -3.01355 D27 -1.04911 -0.00168 0.00000 -0.06339 -0.06228 -1.11139 D28 -2.99028 -0.00050 0.00000 -0.11625 -0.11715 -3.10743 D29 0.05776 -0.00020 0.00000 -0.07429 -0.07450 -0.01674 D30 1.94500 -0.00069 0.00000 -0.06069 -0.05958 1.88542 D31 -0.00950 -0.00004 0.00000 -0.02793 -0.02793 -0.03744 D32 3.13648 0.00002 0.00000 -0.03597 -0.03597 3.10051 D33 3.12894 -0.00007 0.00000 -0.00485 -0.00483 3.12411 D34 -0.00826 -0.00001 0.00000 -0.01289 -0.01287 -0.02113 D35 0.86198 -0.00096 0.00000 0.33138 0.33316 1.19514 D36 3.05019 -0.00051 0.00000 0.32152 0.32015 -2.91284 D37 2.02278 -0.00137 0.00000 -0.42242 -0.42766 1.59512 D38 1.50397 -0.00111 0.00000 -0.33483 -0.32959 1.17437 Item Value Threshold Converged? Maximum Force 0.005012 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.425733 0.001800 NO RMS Displacement 0.090687 0.001200 NO Predicted change in Energy=-1.448669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731173 1.082127 -0.558099 2 6 0 -1.636545 1.534698 0.091299 3 6 0 -0.645763 0.618874 0.666468 4 6 0 -0.912768 -0.825306 0.545556 5 6 0 -2.117917 -1.241013 -0.175625 6 6 0 -2.968362 -0.342523 -0.717662 7 1 0 -3.477920 1.764003 -0.964771 8 1 0 -1.467410 2.599681 0.246040 9 1 0 -2.287719 -2.314145 -0.270781 10 1 0 -3.844074 -0.648625 -1.285965 11 6 0 0.496522 1.099324 1.223207 12 1 0 1.126365 0.524258 1.890338 13 1 0 0.740127 2.151813 1.234756 14 6 0 0.005575 -1.743010 0.939339 15 1 0 0.903153 -1.514595 1.501235 16 1 0 -0.108919 -2.803929 0.759437 17 16 0 2.053848 0.254327 -0.534588 18 8 0 1.435895 -1.037851 -0.610886 19 8 0 3.280469 0.671889 0.049737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350833 0.000000 3 C 2.462337 1.466698 0.000000 4 C 2.857088 2.509944 1.473623 0.000000 5 C 2.432971 2.829759 2.517049 1.464683 0.000000 6 C 1.453047 2.439695 2.869594 2.460542 1.350684 7 H 1.089939 2.135071 3.463145 3.945327 3.391530 8 H 2.132301 1.089376 2.185283 3.482509 3.918149 9 H 3.437131 3.920296 3.489563 2.184842 1.090642 10 H 2.182622 3.396607 3.955723 3.460959 2.136211 11 C 3.686647 2.453720 1.358530 2.479820 3.777459 12 H 4.602897 3.448362 2.155747 2.790667 4.231991 13 H 4.050739 2.708671 2.143256 3.474233 4.654982 14 C 4.208743 3.762858 2.465197 1.356688 2.450380 15 H 4.918552 4.211433 2.765441 2.164720 3.466059 16 H 4.869656 4.647981 3.465894 2.146361 2.711663 17 S 4.856154 3.956019 2.977134 3.336634 4.446180 18 O 4.675634 4.068287 2.951215 2.626548 3.586127 19 O 6.056203 4.992313 3.974728 4.480030 5.731714 6 7 8 9 10 6 C 0.000000 7 H 2.181321 0.000000 8 H 3.440660 2.491299 0.000000 9 H 2.133137 4.304589 5.008562 0.000000 10 H 1.087905 2.461302 4.306630 2.495355 0.000000 11 C 4.225082 4.585328 2.657622 4.651426 5.309618 12 H 4.931507 5.557702 3.706584 4.937907 6.014135 13 H 4.877145 4.772865 2.459952 5.601721 5.933918 14 C 3.681212 5.297123 4.637814 2.655142 4.579241 15 H 4.613663 6.002015 4.911451 3.736440 5.572661 16 H 4.051760 5.932036 5.595361 2.459350 4.772880 17 S 5.060864 5.750186 4.302246 5.051321 6.013765 18 O 4.460086 5.667557 4.732351 3.950936 5.337162 19 O 6.376976 6.920821 5.128086 6.326440 7.367969 11 12 13 14 15 11 C 0.000000 12 H 1.082805 0.000000 13 H 1.080376 1.796637 0.000000 14 C 2.898357 2.702050 3.974480 0.000000 15 H 2.659928 2.087617 3.679693 1.083304 0.000000 16 H 3.977062 3.725814 5.050365 1.082137 1.799148 17 S 2.495822 2.610240 2.908074 3.218267 2.932193 18 O 2.968811 2.965150 3.750260 2.224020 2.229833 19 O 3.051244 2.837211 3.169823 4.165101 3.541072 16 17 18 19 16 H 0.000000 17 S 3.962952 0.000000 18 O 2.717216 1.434368 0.000000 19 O 4.906418 1.421405 2.600402 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706925 -1.136844 -0.496263 2 6 0 1.577277 -1.560704 0.111179 3 6 0 0.594814 -0.619439 0.658892 4 6 0 0.908879 0.816842 0.558767 5 6 0 2.150335 1.201023 -0.116872 6 6 0 2.991971 0.281081 -0.636203 7 1 0 3.446716 -1.838083 -0.882192 8 1 0 1.371121 -2.621150 0.251512 9 1 0 2.355321 2.269184 -0.197570 10 1 0 3.895730 0.564578 -1.171354 11 6 0 -0.580039 -1.069092 1.171861 12 1 0 -1.215327 -0.479926 1.821290 13 1 0 -0.855216 -2.113822 1.166609 14 6 0 0.005165 1.759055 0.927737 15 1 0 -0.917895 1.553911 1.456342 16 1 0 0.157494 2.817257 0.760331 17 16 0 -2.049150 -0.165491 -0.632120 18 8 0 -1.390604 1.107985 -0.676696 19 8 0 -3.307335 -0.549937 -0.094009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9714376 0.6736020 0.5879600 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0225740446 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007317 0.002892 0.002670 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.424772985002E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9999 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 0.000003442 0.000428339 0.000691501 2 6 -0.000481671 0.000045386 -0.000520147 3 6 -0.000616060 0.001058273 0.002597063 4 6 0.002738314 -0.000819423 -0.000117798 5 6 -0.000884949 0.000163773 -0.000187660 6 6 0.000275660 -0.000488216 -0.000232895 7 1 0.000224098 -0.000023628 -0.000418005 8 1 0.000593062 0.000032510 -0.000913868 9 1 0.000027258 0.000005103 0.000142624 10 1 -0.000455175 0.000030306 0.000700669 11 6 -0.002404061 0.000981775 0.001362613 12 1 0.000873473 -0.000156732 -0.001183913 13 1 -0.000368645 0.000495200 0.001012621 14 6 -0.004747615 -0.001560028 0.003311880 15 1 -0.001755830 -0.000365419 0.001616909 16 1 -0.000076780 0.000087881 -0.001129646 17 16 -0.000967783 -0.000452675 -0.002145667 18 8 0.007881640 0.000734551 -0.004236496 19 8 0.000141623 -0.000196977 -0.000349787 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881640 RMS 0.001689671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009134132 RMS 0.001858399 Search for a saddle point. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 8 9 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00138 0.00265 0.00522 0.00828 0.01049 Eigenvalues --- 0.01417 0.01800 0.01898 0.02008 0.02226 Eigenvalues --- 0.02299 0.02551 0.02830 0.03049 0.03178 Eigenvalues --- 0.03432 0.04780 0.06261 0.07413 0.07899 Eigenvalues --- 0.08643 0.09580 0.10383 0.10603 0.10936 Eigenvalues --- 0.11142 0.11172 0.14634 0.14704 0.15325 Eigenvalues --- 0.16512 0.18171 0.25190 0.26222 0.26298 Eigenvalues --- 0.26709 0.27372 0.27532 0.27718 0.28035 Eigenvalues --- 0.31517 0.38366 0.39277 0.42178 0.43576 Eigenvalues --- 0.50647 0.56748 0.65626 0.71409 0.72379 Eigenvalues --- 0.77803 Eigenvectors required to have negative eigenvalues: R17 D25 R18 D19 D28 1 0.62415 -0.31612 0.27817 0.24569 -0.23764 D14 D26 D17 D24 D23 1 0.19059 -0.19049 0.17576 -0.16760 -0.14274 RFO step: Lambda0=6.007779297D-03 Lambda=-4.43083329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.11954609 RMS(Int)= 0.00668388 Iteration 2 RMS(Cart)= 0.01172200 RMS(Int)= 0.00066289 Iteration 3 RMS(Cart)= 0.00007106 RMS(Int)= 0.00066116 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00066116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55270 -0.00055 0.00000 0.00264 0.00281 2.55551 R2 2.74586 -0.00008 0.00000 -0.00404 -0.00361 2.74225 R3 2.05969 -0.00001 0.00000 0.00023 0.00023 2.05992 R4 2.77166 0.00050 0.00000 -0.00336 -0.00361 2.76805 R5 2.05862 -0.00001 0.00000 0.00000 0.00000 2.05863 R6 2.78474 0.00270 0.00000 -0.01195 -0.01236 2.77238 R7 2.56725 -0.00064 0.00000 0.00976 0.00976 2.57701 R8 2.76785 0.00083 0.00000 -0.00520 -0.00535 2.76250 R9 2.56377 0.00066 0.00000 0.01176 0.01176 2.57553 R10 2.55242 -0.00036 0.00000 0.00256 0.00282 2.55524 R11 2.06101 -0.00002 0.00000 -0.00013 -0.00013 2.06089 R12 2.05584 -0.00001 0.00000 -0.00025 -0.00025 2.05559 R13 2.04620 -0.00014 0.00000 -0.00009 -0.00009 2.04611 R14 2.04161 0.00041 0.00000 0.00177 0.00177 2.04338 R15 2.04715 -0.00051 0.00000 -0.00004 -0.00019 2.04696 R16 2.04494 0.00011 0.00000 0.00220 0.00220 2.04714 R17 4.20279 0.00761 0.00000 -0.23832 -0.23869 3.96410 R18 4.21377 0.00155 0.00000 -0.12711 -0.12667 4.08710 R19 2.71056 -0.00107 0.00000 0.01386 0.01386 2.72442 R20 2.68607 -0.00008 0.00000 0.00415 0.00415 2.69022 A1 2.11011 0.00001 0.00000 0.00034 -0.00073 2.10939 A2 2.12346 0.00002 0.00000 -0.00159 -0.00109 2.12236 A3 2.04944 -0.00004 0.00000 0.00148 0.00198 2.05141 A4 2.12554 0.00052 0.00000 0.00051 -0.00122 2.12432 A5 2.11955 -0.00023 0.00000 -0.00175 -0.00092 2.11864 A6 2.03739 -0.00028 0.00000 0.00168 0.00251 2.03990 A7 2.04582 -0.00019 0.00000 0.00200 -0.00070 2.04512 A8 2.10351 -0.00198 0.00000 -0.00348 -0.00265 2.10087 A9 2.13242 0.00218 0.00000 -0.00097 -0.00014 2.13228 A10 2.05741 -0.00125 0.00000 0.00421 0.00191 2.05932 A11 2.11350 0.00458 0.00000 -0.00417 -0.00310 2.11040 A12 2.10353 -0.00313 0.00000 -0.00234 -0.00128 2.10225 A13 2.12570 0.00083 0.00000 0.00039 -0.00128 2.12442 A14 2.03793 -0.00051 0.00000 0.00190 0.00251 2.04044 A15 2.11939 -0.00031 0.00000 -0.00175 -0.00114 2.11825 A16 2.10060 0.00013 0.00000 -0.00124 -0.00223 2.09837 A17 2.05401 -0.00010 0.00000 0.00186 0.00229 2.05630 A18 2.12857 -0.00003 0.00000 -0.00057 -0.00015 2.12842 A19 2.15766 0.00042 0.00000 -0.00247 -0.00293 2.15473 A20 2.13945 -0.00010 0.00000 -0.00550 -0.00596 2.13348 A21 1.96020 -0.00025 0.00000 -0.00402 -0.00451 1.95569 A22 2.17581 -0.00044 0.00000 0.00059 -0.00060 2.17521 A23 2.14515 -0.00071 0.00000 -0.00811 -0.00771 2.13744 A24 1.58934 0.00913 0.00000 0.07646 0.07722 1.66656 A25 1.96125 0.00106 0.00000 0.00519 0.00459 1.96584 A26 1.83694 -0.00598 0.00000 -0.07869 -0.07862 1.75832 A27 2.28935 -0.00030 0.00000 -0.01076 -0.01076 2.27859 A28 2.12425 0.00309 0.00000 -0.01047 -0.01130 2.11295 A29 1.81847 0.00294 0.00000 -0.01980 -0.01897 1.79950 D1 -0.00429 0.00013 0.00000 0.01169 0.01176 0.00747 D2 -3.10423 0.00003 0.00000 -0.00135 -0.00134 -3.10558 D3 3.11660 0.00001 0.00000 0.02547 0.02559 -3.14099 D4 0.01666 -0.00010 0.00000 0.01243 0.01249 0.02915 D5 0.04089 -0.00051 0.00000 -0.08749 -0.08730 -0.04641 D6 -3.09721 -0.00070 0.00000 -0.10576 -0.10562 3.08036 D7 -3.08085 -0.00038 0.00000 -0.10067 -0.10055 3.10178 D8 0.06423 -0.00058 0.00000 -0.11894 -0.11887 -0.05464 D9 -0.03300 0.00072 0.00000 0.10580 0.10569 0.07269 D10 3.05239 0.00101 0.00000 0.05780 0.05777 3.11016 D11 3.06880 0.00082 0.00000 0.11817 0.11816 -3.09622 D12 -0.12899 0.00111 0.00000 0.07018 0.07023 -0.05876 D13 0.03529 -0.00121 0.00000 -0.14859 -0.14862 -0.11333 D14 3.03581 0.00009 0.00000 -0.16726 -0.16723 2.86858 D15 -3.04911 -0.00136 0.00000 -0.09966 -0.09968 3.13440 D16 -0.04858 -0.00006 0.00000 -0.11833 -0.11829 -0.16687 D17 2.84002 0.00114 0.00000 -0.02220 -0.02211 2.81791 D18 -0.04034 0.00082 0.00000 0.03793 0.03791 -0.00243 D19 -0.36062 0.00136 0.00000 -0.07254 -0.07252 -0.43314 D20 3.04221 0.00104 0.00000 -0.01241 -0.01250 3.02971 D21 -0.00085 0.00088 0.00000 0.08100 0.08096 0.08011 D22 3.12167 0.00101 0.00000 0.11270 0.11279 -3.04872 D23 -3.00221 -0.00106 0.00000 0.09972 0.09964 -2.90258 D24 0.12031 -0.00093 0.00000 0.13142 0.13146 0.25177 D25 0.17894 -0.00011 0.00000 0.20919 0.20891 0.38785 D26 -3.01355 -0.00246 0.00000 0.14802 0.14806 -2.86549 D27 -1.11139 -0.00359 0.00000 0.10322 0.10372 -1.00767 D28 -3.10743 0.00140 0.00000 0.19055 0.19010 -2.91733 D29 -0.01674 -0.00096 0.00000 0.12938 0.12925 0.11251 D30 1.88542 -0.00208 0.00000 0.08458 0.08490 1.97033 D31 -0.03744 -0.00002 0.00000 0.03780 0.03792 0.00048 D32 3.10051 0.00018 0.00000 0.05688 0.05701 -3.12566 D33 3.12411 -0.00016 0.00000 0.00459 0.00464 3.12875 D34 -0.02113 0.00005 0.00000 0.02367 0.02374 0.00261 D35 1.19514 -0.00176 0.00000 -0.04043 -0.03887 1.15627 D36 -2.91284 -0.00062 0.00000 -0.03928 -0.04027 -2.95311 D37 1.59512 0.00016 0.00000 0.00652 0.00731 1.60242 D38 1.17437 0.00066 0.00000 -0.01299 -0.01378 1.16059 Item Value Threshold Converged? Maximum Force 0.009134 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.518641 0.001800 NO RMS Displacement 0.117973 0.001200 NO Predicted change in Energy= 1.343494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711665 1.071511 -0.597252 2 6 0 -1.593264 1.521898 0.015200 3 6 0 -0.644454 0.607645 0.655130 4 6 0 -0.907148 -0.829823 0.524735 5 6 0 -2.161133 -1.244008 -0.102144 6 6 0 -3.020035 -0.345971 -0.635245 7 1 0 -3.416248 1.753484 -1.073394 8 1 0 -1.370116 2.586339 0.077775 9 1 0 -2.379735 -2.312420 -0.109905 10 1 0 -3.960851 -0.648786 -1.089575 11 6 0 0.493318 1.088333 1.233124 12 1 0 1.076230 0.532231 1.956534 13 1 0 0.736186 2.141997 1.239732 14 6 0 0.062181 -1.746826 0.802292 15 1 0 0.921731 -1.561637 1.434913 16 1 0 -0.007009 -2.780298 0.484984 17 16 0 2.037129 0.301852 -0.423407 18 8 0 1.446036 -1.002813 -0.587593 19 8 0 3.242228 0.697288 0.223129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352319 0.000000 3 C 2.461096 1.464790 0.000000 4 C 2.851352 2.502193 1.467081 0.000000 5 C 2.431017 2.826036 2.510458 1.461850 0.000000 6 C 1.451135 2.438789 2.866677 2.458446 1.352175 7 H 1.090062 2.135870 3.461731 3.939933 3.391695 8 H 2.133101 1.089379 2.185213 3.476244 3.915308 9 H 3.434921 3.916144 3.481848 2.183890 1.090575 10 H 2.182263 3.396744 3.952355 3.458884 2.137357 11 C 3.690863 2.454616 1.363694 2.478395 3.777415 12 H 4.600086 3.445927 2.158725 2.799827 4.227730 13 H 4.050695 2.703764 2.145265 3.470371 4.654043 14 C 4.194755 3.747609 2.462626 1.362913 2.452338 15 H 4.925924 4.224804 2.786895 2.169971 3.459406 16 H 4.829372 4.609316 3.451586 2.148531 2.710196 17 S 4.813900 3.854950 2.906482 3.293695 4.485342 18 O 4.646439 3.996858 2.916862 2.608577 3.647672 19 O 6.021786 4.909705 3.911644 4.431744 5.750717 6 7 8 9 10 6 C 0.000000 7 H 2.180979 0.000000 8 H 3.439342 2.491083 0.000000 9 H 2.133750 4.305142 5.005237 0.000000 10 H 1.087772 2.463281 4.305886 2.495468 0.000000 11 C 4.229856 4.587718 2.655417 4.650084 5.315274 12 H 4.926251 5.554663 3.705901 4.930102 6.003813 13 H 4.880033 4.769088 2.446241 5.601100 5.939386 14 C 3.678174 5.279189 4.620900 2.667388 4.579263 15 H 4.615292 6.008302 4.929512 3.721534 5.571889 16 H 4.032268 5.882740 5.551998 2.490508 4.759774 17 S 5.102887 5.680584 4.132721 5.142119 6.109276 18 O 4.514367 5.610257 4.610362 4.071828 5.441668 19 O 6.406336 6.865262 4.986317 6.385587 7.444425 11 12 13 14 15 11 C 0.000000 12 H 1.082755 0.000000 13 H 1.081312 1.794653 0.000000 14 C 2.899935 2.748576 3.970967 0.000000 15 H 2.691951 2.163387 3.713411 1.083204 0.000000 16 H 3.971945 3.783083 5.034975 1.083299 1.802792 17 S 2.397081 2.576921 2.800824 3.098360 2.858331 18 O 2.931821 2.994278 3.705784 2.097711 2.162802 19 O 2.954575 2.779115 3.066090 4.052384 3.457726 16 17 18 19 16 H 0.000000 17 S 3.808323 0.000000 18 O 2.534012 1.441700 0.000000 19 O 4.766520 1.423602 2.602675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.684156 -1.153837 -0.495900 2 6 0 1.513484 -1.556640 0.048198 3 6 0 0.569178 -0.603488 0.635904 4 6 0 0.900774 0.821523 0.527676 5 6 0 2.205955 1.182316 -0.023082 6 6 0 3.055043 0.249037 -0.509312 7 1 0 3.385316 -1.864691 -0.933274 8 1 0 1.241377 -2.610547 0.092746 9 1 0 2.470494 2.240273 -0.013157 10 1 0 4.032992 0.511769 -0.906596 11 6 0 -0.620105 -1.035653 1.144333 12 1 0 -1.219801 -0.456336 1.835067 13 1 0 -0.908143 -2.077822 1.131910 14 6 0 -0.042690 1.779065 0.752447 15 1 0 -0.944941 1.629958 1.332998 16 1 0 0.089425 2.809229 0.444479 17 16 0 -2.029074 -0.179608 -0.595780 18 8 0 -1.373698 1.098574 -0.719199 19 8 0 -3.285840 -0.523828 -0.022460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0537620 0.6826043 0.5894830 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3432205476 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007093 0.003585 0.003703 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.252019758426E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9999 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 -0.000378295 -0.000623624 -0.000162943 2 6 0.000244681 -0.000263830 0.000443273 3 6 -0.003854393 -0.001745843 0.000974904 4 6 -0.001234717 0.003244729 -0.002210374 5 6 0.000256603 0.000145408 -0.000156456 6 6 -0.000468760 0.000812292 0.000477124 7 1 -0.000200962 -0.000020776 0.000341742 8 1 0.000242765 -0.000109538 -0.000383302 9 1 0.000434810 0.000001304 -0.000498251 10 1 0.000227366 0.000031679 -0.000379295 11 6 0.002340773 0.001078738 -0.000643705 12 1 0.000350552 -0.000404667 0.000050414 13 1 -0.000614507 0.000711627 0.001409117 14 6 -0.000178651 -0.002741293 0.003425494 15 1 -0.000900677 -0.000439138 0.001551158 16 1 -0.001026937 -0.000362151 0.000561531 17 16 -0.001054161 0.004284228 -0.002038026 18 8 0.004038650 -0.003202568 -0.002924700 19 8 0.001775861 -0.000396577 0.000162295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284228 RMS 0.001541197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005307035 RMS 0.001398322 Search for a saddle point. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 8 10 12 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01198 0.00444 0.00610 0.00918 0.01065 Eigenvalues --- 0.01470 0.01644 0.01807 0.02061 0.02231 Eigenvalues --- 0.02327 0.02547 0.02833 0.03050 0.03208 Eigenvalues --- 0.03501 0.04855 0.06261 0.07566 0.07933 Eigenvalues --- 0.08636 0.09614 0.10383 0.10606 0.10936 Eigenvalues --- 0.11147 0.11175 0.14595 0.14688 0.15290 Eigenvalues --- 0.16458 0.18127 0.25165 0.26216 0.26295 Eigenvalues --- 0.26711 0.27369 0.27531 0.27713 0.28035 Eigenvalues --- 0.31493 0.38314 0.39261 0.42169 0.43525 Eigenvalues --- 0.50634 0.56741 0.65597 0.71394 0.72375 Eigenvalues --- 0.77681 Eigenvectors required to have negative eigenvalues: R17 D19 D25 R18 D17 1 -0.72197 -0.28345 0.28167 -0.27123 -0.22238 D28 D37 A27 D26 D15 1 0.21248 0.14467 -0.13105 0.11971 0.11531 RFO step: Lambda0=9.829955234D-04 Lambda=-2.79627793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10454384 RMS(Int)= 0.00740499 Iteration 2 RMS(Cart)= 0.01336642 RMS(Int)= 0.00060914 Iteration 3 RMS(Cart)= 0.00018552 RMS(Int)= 0.00059902 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00059902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55551 0.00009 0.00000 0.00310 0.00333 2.55884 R2 2.74225 -0.00096 0.00000 -0.00646 -0.00608 2.73617 R3 2.05992 -0.00003 0.00000 0.00023 0.00023 2.06015 R4 2.76805 -0.00027 0.00000 -0.00599 -0.00612 2.76193 R5 2.05863 -0.00008 0.00000 -0.00007 -0.00007 2.05856 R6 2.77238 -0.00055 0.00000 -0.01622 -0.01660 2.75578 R7 2.57701 0.00257 0.00000 0.01378 0.01378 2.59079 R8 2.76250 0.00006 0.00000 -0.00546 -0.00568 2.75681 R9 2.57553 0.00396 0.00000 0.01659 0.01659 2.59213 R10 2.55524 0.00023 0.00000 0.00361 0.00376 2.55901 R11 2.06089 -0.00008 0.00000 0.00022 0.00022 2.06111 R12 2.05559 -0.00005 0.00000 -0.00033 -0.00033 2.05526 R13 2.04611 0.00043 0.00000 0.00277 0.00277 2.04888 R14 2.04338 0.00056 0.00000 0.00218 0.00218 2.04556 R15 2.04696 0.00010 0.00000 0.00065 0.00122 2.04818 R16 2.04714 0.00025 0.00000 0.00115 0.00115 2.04828 R17 3.96410 0.00457 0.00000 -0.12462 -0.12482 3.83928 R18 4.08710 0.00194 0.00000 -0.00746 -0.00757 4.07953 R19 2.72442 0.00360 0.00000 0.02489 0.02489 2.74931 R20 2.69022 0.00147 0.00000 0.01036 0.01036 2.70057 A1 2.10939 -0.00022 0.00000 -0.00091 -0.00130 2.10809 A2 2.12236 0.00015 0.00000 -0.00136 -0.00116 2.12120 A3 2.05141 0.00007 0.00000 0.00229 0.00248 2.05389 A4 2.12432 0.00028 0.00000 0.00035 -0.00056 2.12375 A5 2.11864 -0.00011 0.00000 -0.00132 -0.00088 2.11776 A6 2.03990 -0.00017 0.00000 0.00115 0.00159 2.04149 A7 2.04512 0.00019 0.00000 0.00700 0.00536 2.05048 A8 2.10087 -0.00064 0.00000 -0.00174 -0.00104 2.09983 A9 2.13228 0.00048 0.00000 -0.00737 -0.00666 2.12562 A10 2.05932 -0.00060 0.00000 0.00428 0.00263 2.06195 A11 2.11040 0.00236 0.00000 0.00284 0.00364 2.11404 A12 2.10225 -0.00159 0.00000 -0.00555 -0.00476 2.09749 A13 2.12442 0.00050 0.00000 0.00189 0.00082 2.12524 A14 2.04044 -0.00039 0.00000 0.00057 0.00111 2.04155 A15 2.11825 -0.00011 0.00000 -0.00253 -0.00200 2.11626 A16 2.09837 -0.00015 0.00000 -0.00107 -0.00155 2.09682 A17 2.05630 0.00002 0.00000 0.00230 0.00253 2.05883 A18 2.12842 0.00014 0.00000 -0.00113 -0.00090 2.12751 A19 2.15473 -0.00023 0.00000 -0.00763 -0.00862 2.14611 A20 2.13348 0.00002 0.00000 -0.00850 -0.00949 2.12399 A21 1.95569 -0.00007 0.00000 -0.00552 -0.00659 1.94911 A22 2.17521 -0.00033 0.00000 -0.00757 -0.00856 2.16665 A23 2.13744 -0.00058 0.00000 -0.01024 -0.01047 2.12697 A24 1.66656 0.00531 0.00000 0.02843 0.02868 1.69524 A25 1.96584 0.00073 0.00000 0.01282 0.01268 1.97852 A26 1.75832 -0.00305 0.00000 -0.03367 -0.03361 1.72471 A27 2.27859 -0.00200 0.00000 -0.05100 -0.05100 2.22759 A28 2.11295 0.00297 0.00000 0.04738 0.04516 2.15811 A29 1.79950 0.00278 0.00000 0.10809 0.11082 1.91032 D1 0.00747 -0.00003 0.00000 -0.00852 -0.00867 -0.00120 D2 -3.10558 -0.00011 0.00000 -0.01633 -0.01638 -3.12196 D3 -3.14099 -0.00009 0.00000 -0.00431 -0.00447 3.13772 D4 0.02915 -0.00017 0.00000 -0.01212 -0.01219 0.01696 D5 -0.04641 0.00013 0.00000 0.04565 0.04549 -0.00092 D6 3.08036 0.00018 0.00000 0.05359 0.05350 3.13386 D7 3.10178 0.00020 0.00000 0.04162 0.04147 -3.13994 D8 -0.05464 0.00024 0.00000 0.04957 0.04948 -0.00516 D9 0.07269 0.00001 0.00000 -0.07498 -0.07497 -0.00227 D10 3.11016 0.00039 0.00000 -0.09775 -0.09775 3.01241 D11 -3.09622 0.00008 0.00000 -0.06755 -0.06761 3.11936 D12 -0.05876 0.00047 0.00000 -0.09031 -0.09039 -0.14914 D13 -0.11333 0.00001 0.00000 0.12083 0.12085 0.00751 D14 2.86858 0.00107 0.00000 0.13145 0.13157 3.00015 D15 3.13440 -0.00031 0.00000 0.14365 0.14361 -3.00518 D16 -0.16687 0.00075 0.00000 0.15428 0.15433 -0.01254 D17 2.81791 0.00008 0.00000 -0.04344 -0.04328 2.77462 D18 -0.00243 0.00118 0.00000 0.04383 0.04367 0.04124 D19 -0.43314 0.00047 0.00000 -0.06648 -0.06631 -0.49945 D20 3.02971 0.00156 0.00000 0.02080 0.02064 3.05035 D21 0.08011 0.00011 0.00000 -0.09013 -0.09005 -0.00994 D22 -3.04872 0.00002 0.00000 -0.08480 -0.08479 -3.13352 D23 -2.90258 -0.00133 0.00000 -0.10149 -0.10145 -3.00403 D24 0.25177 -0.00142 0.00000 -0.09617 -0.09620 0.15557 D25 0.38785 -0.00072 0.00000 0.04166 0.04163 0.42948 D26 -2.86549 -0.00284 0.00000 -0.01664 -0.01651 -2.88200 D27 -1.00767 -0.00306 0.00000 -0.04100 -0.04084 -1.04851 D28 -2.91733 0.00047 0.00000 0.05346 0.05325 -2.86408 D29 0.11251 -0.00165 0.00000 -0.00484 -0.00488 0.10763 D30 1.97033 -0.00187 0.00000 -0.02920 -0.02921 1.94112 D31 0.00048 -0.00017 0.00000 0.00620 0.00612 0.00660 D32 -3.12566 -0.00022 0.00000 -0.00211 -0.00224 -3.12789 D33 3.12875 -0.00008 0.00000 0.00066 0.00067 3.12942 D34 0.00261 -0.00013 0.00000 -0.00765 -0.00769 -0.00508 D35 1.15627 -0.00084 0.00000 -0.20492 -0.20418 0.95209 D36 -2.95311 -0.00064 0.00000 -0.21554 -0.21543 3.11465 D37 1.60242 0.00075 0.00000 0.23949 0.23858 1.84100 D38 1.16059 0.00087 0.00000 0.16520 0.16612 1.32671 Item Value Threshold Converged? Maximum Force 0.005307 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.383019 0.001800 NO RMS Displacement 0.108836 0.001200 NO Predicted change in Energy=-1.287725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739721 1.085773 -0.550130 2 6 0 -1.633362 1.534246 0.088914 3 6 0 -0.650662 0.614938 0.659269 4 6 0 -0.904922 -0.814111 0.518562 5 6 0 -2.111662 -1.232111 -0.186615 6 6 0 -2.988904 -0.333365 -0.693044 7 1 0 -3.473004 1.773655 -0.971573 8 1 0 -1.446046 2.599637 0.217441 9 1 0 -2.286965 -2.305069 -0.274013 10 1 0 -3.895487 -0.642613 -1.208155 11 6 0 0.530781 1.091886 1.165546 12 1 0 1.133545 0.539022 1.877267 13 1 0 0.751595 2.151250 1.192385 14 6 0 0.040626 -1.741148 0.876453 15 1 0 0.825517 -1.560604 1.601767 16 1 0 -0.027888 -2.777473 0.566312 17 16 0 1.989530 0.238243 -0.466635 18 8 0 1.492850 -1.127840 -0.405166 19 8 0 3.237564 0.735679 0.020444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354081 0.000000 3 C 2.459369 1.461551 0.000000 4 C 2.849237 2.495998 1.458296 0.000000 5 C 2.428824 2.820890 2.502325 1.458842 0.000000 6 C 1.447919 2.436580 2.862761 2.458066 1.354167 7 H 1.090184 2.136874 3.459463 3.938538 3.391761 8 H 2.134137 1.089341 2.183318 3.469462 3.910064 9 H 3.432060 3.911426 3.474901 2.182011 1.090691 10 H 2.180851 3.396809 3.949379 3.457520 2.138477 11 C 3.693205 2.457302 1.370987 2.472379 3.769855 12 H 4.603627 3.441577 2.161638 2.798642 4.234134 13 H 4.044859 2.699326 2.147276 3.462868 4.641877 14 C 4.213899 3.761736 2.464992 1.371694 2.453890 15 H 4.934055 4.232365 2.792918 2.173707 3.454452 16 H 4.850273 4.625622 3.450353 2.150874 2.701325 17 S 4.805319 3.887621 2.894853 3.233560 4.365791 18 O 4.778677 4.135701 2.960564 2.588631 3.612637 19 O 6.014653 4.936427 3.942205 4.450860 5.703445 6 7 8 9 10 6 C 0.000000 7 H 2.179785 0.000000 8 H 3.436843 2.490895 0.000000 9 H 2.134461 4.304564 5.000481 0.000000 10 H 1.087597 2.464308 4.306305 2.494740 0.000000 11 C 4.227751 4.589377 2.660838 4.642340 5.313642 12 H 4.935802 5.555223 3.695328 4.941330 6.017246 13 H 4.870265 4.761568 2.445648 5.589449 5.929893 14 C 3.690965 5.302324 4.635397 2.656926 4.587522 15 H 4.617584 6.018027 4.938012 3.709490 5.570121 16 H 4.040700 5.911572 5.571911 2.456163 4.760744 17 S 5.016254 5.696642 4.224609 4.979352 5.996598 18 O 4.560722 5.779204 4.787362 3.961069 5.469407 19 O 6.357737 6.862450 5.044735 6.312944 7.368145 11 12 13 14 15 11 C 0.000000 12 H 1.084219 0.000000 13 H 1.082465 1.792828 0.000000 14 C 2.889621 2.719425 3.969390 0.000000 15 H 2.704231 2.139909 3.735093 1.083850 0.000000 16 H 3.955140 3.750556 5.029103 1.083906 1.811419 17 S 2.349611 2.513375 2.818586 3.085466 2.978098 18 O 2.884423 2.849040 3.722104 2.031662 2.158796 19 O 2.960543 2.813070 3.091493 4.133743 3.686661 16 17 18 19 16 H 0.000000 17 S 3.772466 0.000000 18 O 2.444935 1.454872 0.000000 19 O 4.827358 1.429082 2.588024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721736 -1.133240 -0.458462 2 6 0 1.575761 -1.552709 0.128327 3 6 0 0.589182 -0.608008 0.648263 4 6 0 0.883890 0.814017 0.515529 5 6 0 2.132532 1.200369 -0.132427 6 6 0 3.011244 0.278988 -0.593612 7 1 0 3.457672 -1.840052 -0.842281 8 1 0 1.357160 -2.612818 0.250990 9 1 0 2.337355 2.268498 -0.214605 10 1 0 3.948493 0.564522 -1.065738 11 6 0 -0.626115 -1.054720 1.098935 12 1 0 -1.248789 -0.484766 1.779348 13 1 0 -0.873171 -2.108435 1.118408 14 6 0 -0.055269 1.764677 0.824996 15 1 0 -0.877958 1.605806 1.512509 16 1 0 0.052672 2.797785 0.515337 17 16 0 -1.984542 -0.173583 -0.603693 18 8 0 -1.458908 1.180596 -0.522704 19 8 0 -3.265908 -0.639279 -0.175318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0235085 0.6901353 0.5907581 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4686692830 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.006838 -0.000325 -0.007603 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.359743212755E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9999 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 -0.000519490 -0.000842138 -0.000346358 2 6 0.000655213 -0.000040398 0.000543738 3 6 -0.003063716 -0.001704279 -0.001132612 4 6 -0.002332019 0.002467735 -0.001982515 5 6 0.000730789 -0.000119933 0.000847200 6 6 -0.000426028 0.001011410 0.000106442 7 1 -0.000094880 -0.000044527 0.000187811 8 1 0.000177511 -0.000033017 -0.000283658 9 1 0.000239482 0.000012699 -0.000446699 10 1 0.000056691 0.000007336 -0.000045280 11 6 0.003630077 0.000120323 -0.000403025 12 1 -0.000027741 0.000012486 0.000752117 13 1 0.000233531 -0.000005030 -0.000008206 14 6 0.003077222 -0.000394673 0.000628335 15 1 -0.000452800 -0.000026175 0.001374235 16 1 -0.000048683 -0.000388154 0.000180114 17 16 0.000572257 0.002524177 0.001939411 18 8 -0.001870614 -0.003310610 -0.001864288 19 8 -0.000536801 0.000752768 -0.000046762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630077 RMS 0.001251587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005180735 RMS 0.001313979 Search for a saddle point. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.03527 0.00559 0.00567 0.00856 0.01091 Eigenvalues --- 0.01521 0.01807 0.01992 0.02150 0.02231 Eigenvalues --- 0.02322 0.02545 0.02834 0.03050 0.03095 Eigenvalues --- 0.03466 0.04779 0.06267 0.07556 0.07943 Eigenvalues --- 0.08619 0.09608 0.10385 0.10605 0.10937 Eigenvalues --- 0.11147 0.11176 0.14631 0.14699 0.15295 Eigenvalues --- 0.16503 0.18140 0.25177 0.26221 0.26299 Eigenvalues --- 0.26712 0.27370 0.27531 0.27712 0.28036 Eigenvalues --- 0.31366 0.38184 0.39267 0.42193 0.43421 Eigenvalues --- 0.50597 0.56740 0.65628 0.71406 0.72383 Eigenvalues --- 0.77569 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D17 D28 1 -0.72283 -0.31377 0.28431 -0.25224 0.22965 R18 A27 D15 R19 D26 1 -0.15148 -0.13843 0.12209 0.11795 0.09324 RFO step: Lambda0=4.623871513D-04 Lambda=-6.49223517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02085540 RMS(Int)= 0.00044615 Iteration 2 RMS(Cart)= 0.00087073 RMS(Int)= 0.00007628 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00007628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 0.00072 0.00000 -0.00075 -0.00076 2.55808 R2 2.73617 -0.00042 0.00000 0.00156 0.00155 2.73772 R3 2.06015 -0.00004 0.00000 -0.00015 -0.00015 2.06000 R4 2.76193 -0.00052 0.00000 0.00117 0.00117 2.76310 R5 2.05856 -0.00004 0.00000 -0.00014 -0.00014 2.05842 R6 2.75578 -0.00195 0.00000 0.00590 0.00590 2.76168 R7 2.59079 0.00348 0.00000 -0.00302 -0.00302 2.58777 R8 2.75681 -0.00085 0.00000 0.00064 0.00065 2.75746 R9 2.59213 0.00166 0.00000 -0.00516 -0.00516 2.58697 R10 2.55901 0.00061 0.00000 -0.00083 -0.00083 2.55817 R11 2.06111 -0.00002 0.00000 -0.00012 -0.00012 2.06099 R12 2.05526 -0.00003 0.00000 0.00011 0.00011 2.05537 R13 2.04888 0.00047 0.00000 0.00054 0.00054 2.04941 R14 2.04556 0.00004 0.00000 -0.00057 -0.00057 2.04499 R15 2.04818 -0.00034 0.00000 -0.00098 -0.00110 2.04708 R16 2.04828 0.00032 0.00000 -0.00021 -0.00021 2.04807 R17 3.83928 -0.00226 0.00000 0.09121 0.09121 3.93049 R18 4.07953 0.00133 0.00000 0.07316 0.07322 4.15276 R19 2.74931 0.00301 0.00000 -0.00848 -0.00848 2.74083 R20 2.70057 -0.00022 0.00000 -0.00672 -0.00672 2.69385 A1 2.10809 0.00000 0.00000 0.00095 0.00094 2.10903 A2 2.12120 0.00003 0.00000 0.00017 0.00017 2.12137 A3 2.05389 -0.00003 0.00000 -0.00112 -0.00111 2.05278 A4 2.12375 -0.00039 0.00000 -0.00065 -0.00066 2.12310 A5 2.11776 0.00022 0.00000 0.00089 0.00090 2.11866 A6 2.04149 0.00017 0.00000 -0.00031 -0.00031 2.04118 A7 2.05048 0.00017 0.00000 -0.00061 -0.00063 2.04985 A8 2.09983 0.00143 0.00000 0.00292 0.00291 2.10273 A9 2.12562 -0.00165 0.00000 -0.00107 -0.00109 2.12453 A10 2.06195 0.00089 0.00000 0.00003 0.00003 2.06198 A11 2.11404 -0.00371 0.00000 -0.00524 -0.00526 2.10878 A12 2.09749 0.00277 0.00000 0.00639 0.00638 2.10387 A13 2.12524 -0.00055 0.00000 -0.00091 -0.00091 2.12433 A14 2.04155 0.00030 0.00000 -0.00005 -0.00006 2.04149 A15 2.11626 0.00026 0.00000 0.00108 0.00107 2.11733 A16 2.09682 -0.00012 0.00000 0.00112 0.00111 2.09793 A17 2.05883 0.00006 0.00000 -0.00092 -0.00092 2.05791 A18 2.12751 0.00006 0.00000 -0.00016 -0.00017 2.12735 A19 2.14611 -0.00017 0.00000 0.00372 0.00359 2.14970 A20 2.12399 0.00025 0.00000 0.00512 0.00499 2.12898 A21 1.94911 -0.00018 0.00000 0.00109 0.00095 1.95006 A22 2.16665 -0.00007 0.00000 -0.00146 -0.00155 2.16510 A23 2.12697 0.00099 0.00000 0.00639 0.00635 2.13332 A24 1.69524 -0.00518 0.00000 -0.01480 -0.01475 1.68049 A25 1.97852 -0.00080 0.00000 -0.00238 -0.00240 1.97612 A26 1.72471 0.00303 0.00000 0.00200 0.00203 1.72674 A27 2.22759 0.00226 0.00000 0.03855 0.03855 2.26613 A28 2.15811 -0.00451 0.00000 -0.03711 -0.03706 2.12106 A29 1.91032 -0.00316 0.00000 -0.03869 -0.03883 1.87150 D1 -0.00120 -0.00036 0.00000 -0.01105 -0.01104 -0.01224 D2 -3.12196 -0.00045 0.00000 -0.00732 -0.00732 -3.12928 D3 3.13772 -0.00014 0.00000 -0.01074 -0.01074 3.12698 D4 0.01696 -0.00023 0.00000 -0.00701 -0.00701 0.00995 D5 -0.00092 0.00010 0.00000 0.00502 0.00503 0.00411 D6 3.13386 0.00031 0.00000 0.01102 0.01102 -3.13831 D7 -3.13994 -0.00011 0.00000 0.00473 0.00473 -3.13520 D8 -0.00516 0.00010 0.00000 0.01073 0.01073 0.00556 D9 -0.00227 0.00015 0.00000 0.00718 0.00717 0.00490 D10 3.01241 -0.00041 0.00000 0.01789 0.01789 3.03030 D11 3.11936 0.00023 0.00000 0.00362 0.00362 3.12297 D12 -0.14914 -0.00033 0.00000 0.01433 0.01433 -0.13481 D13 0.00751 0.00030 0.00000 0.00233 0.00233 0.00985 D14 3.00015 0.00017 0.00000 0.01191 0.01188 3.01202 D15 -3.00518 0.00063 0.00000 -0.00885 -0.00883 -3.01401 D16 -0.01254 0.00049 0.00000 0.00072 0.00071 -0.01183 D17 2.77462 -0.00026 0.00000 0.00809 0.00811 2.78273 D18 0.04124 0.00010 0.00000 -0.02254 -0.02256 0.01868 D19 -0.49945 -0.00069 0.00000 0.01932 0.01934 -0.48012 D20 3.05035 -0.00034 0.00000 -0.01131 -0.01133 3.03902 D21 -0.00994 -0.00056 0.00000 -0.00823 -0.00822 -0.01816 D22 -3.13352 -0.00056 0.00000 -0.01619 -0.01617 3.13349 D23 -3.00403 0.00015 0.00000 -0.01669 -0.01671 -3.02074 D24 0.15557 0.00015 0.00000 -0.02464 -0.02466 0.13091 D25 0.42948 0.00032 0.00000 -0.04119 -0.04121 0.38827 D26 -2.88200 0.00115 0.00000 -0.02191 -0.02189 -2.90388 D27 -1.04851 0.00162 0.00000 -0.02761 -0.02761 -1.07612 D28 -2.86408 0.00000 0.00000 -0.03199 -0.03201 -2.89608 D29 0.10763 0.00084 0.00000 -0.01270 -0.01268 0.09495 D30 1.94112 0.00131 0.00000 -0.01841 -0.01841 1.92271 D31 0.00660 0.00036 0.00000 0.00479 0.00479 0.01139 D32 -3.12789 0.00014 0.00000 -0.00145 -0.00145 -3.12934 D33 3.12942 0.00036 0.00000 0.01307 0.01307 -3.14070 D34 -0.00508 0.00014 0.00000 0.00683 0.00683 0.00175 D35 0.95209 -0.00119 0.00000 0.03023 0.03027 0.98236 D36 3.11465 -0.00079 0.00000 0.03341 0.03344 -3.13510 D37 1.84100 -0.00055 0.00000 -0.03103 -0.03059 1.81041 D38 1.32671 -0.00016 0.00000 -0.00607 -0.00651 1.32020 Item Value Threshold Converged? Maximum Force 0.005181 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.084221 0.001800 NO RMS Displacement 0.020482 0.001200 NO Predicted change in Energy=-9.595961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734852 1.087563 -0.549002 2 6 0 -1.625091 1.534131 0.084602 3 6 0 -0.646382 0.612182 0.659126 4 6 0 -0.906238 -0.819136 0.519305 5 6 0 -2.111524 -1.233643 -0.191109 6 6 0 -2.986549 -0.331706 -0.694512 7 1 0 -3.470226 1.776419 -0.964973 8 1 0 -1.432587 2.599009 0.209047 9 1 0 -2.282592 -2.306127 -0.291013 10 1 0 -3.891445 -0.637570 -1.214706 11 6 0 0.529566 1.083134 1.179292 12 1 0 1.131071 0.524063 1.887654 13 1 0 0.765344 2.139113 1.199102 14 6 0 0.032156 -1.742407 0.894874 15 1 0 0.827875 -1.544998 1.602920 16 1 0 -0.036797 -2.785651 0.609396 17 16 0 1.982055 0.231312 -0.478783 18 8 0 1.498973 -1.135939 -0.449274 19 8 0 3.200625 0.780246 0.017083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353679 0.000000 3 C 2.459119 1.462169 0.000000 4 C 2.849668 2.498716 1.461418 0.000000 5 C 2.429943 2.823687 2.505316 1.459185 0.000000 6 C 1.448740 2.437609 2.863501 2.457363 1.353726 7 H 1.090106 2.136548 3.459370 3.938784 3.391963 8 H 2.134245 1.089269 2.183614 3.472321 3.912838 9 H 3.433399 3.914202 3.477998 2.182226 1.090627 10 H 2.181044 3.397183 3.950134 3.457054 2.138030 11 C 3.693703 2.458514 1.369388 2.473004 3.771049 12 H 4.604366 3.444948 2.162496 2.797711 4.233817 13 H 4.051296 2.705974 2.148503 3.465191 4.645917 14 C 4.213056 3.760148 2.461723 1.368965 2.456331 15 H 4.924852 4.219404 2.778058 2.169849 3.457680 16 H 4.860367 4.632343 3.452438 2.152028 2.711831 17 S 4.794508 3.876370 2.889391 3.231387 4.357321 18 O 4.783219 4.144162 2.981112 2.612193 3.621034 19 O 5.970325 4.884714 3.903835 4.435828 5.684894 6 7 8 9 10 6 C 0.000000 7 H 2.179744 0.000000 8 H 3.438067 2.491375 0.000000 9 H 2.134644 4.304867 5.003291 0.000000 10 H 1.087654 2.463156 4.306797 2.495135 0.000000 11 C 4.227999 4.590953 2.662573 4.642965 5.313886 12 H 4.935050 5.556781 3.700738 4.940614 6.016619 13 H 4.875185 4.770202 2.454101 5.592005 5.934823 14 C 3.691721 5.301684 4.632895 2.661234 4.589731 15 H 4.615204 6.008291 4.921927 3.720390 5.570855 16 H 4.052538 5.922800 5.577012 2.466633 4.774925 17 S 5.005054 5.687804 4.211755 4.965992 5.982854 18 O 4.563644 5.782795 4.793461 3.961644 5.467254 19 O 6.326447 6.815941 4.981104 6.299706 7.336550 11 12 13 14 15 11 C 0.000000 12 H 1.084503 0.000000 13 H 1.082162 1.793390 0.000000 14 C 2.883053 2.707418 3.961858 0.000000 15 H 2.678718 2.110454 3.706704 1.083267 0.000000 16 H 3.951335 3.735246 5.024389 1.083794 1.809410 17 S 2.363163 2.531779 2.816982 3.095902 2.970000 18 O 2.918264 2.890016 3.739161 2.079926 2.197544 19 O 2.928656 2.801378 3.028907 4.144091 3.681247 16 17 18 19 16 H 0.000000 17 S 3.789718 0.000000 18 O 2.490164 1.450385 0.000000 19 O 4.852562 1.425526 2.604779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708565 -1.142702 -0.460048 2 6 0 1.559210 -1.557040 0.122836 3 6 0 0.580767 -0.607110 0.650303 4 6 0 0.885706 0.816190 0.520022 5 6 0 2.133090 1.195652 -0.135158 6 6 0 3.005290 0.268758 -0.596365 7 1 0 3.443127 -1.852536 -0.840686 8 1 0 1.332229 -2.615913 0.240200 9 1 0 2.337751 2.262785 -0.229003 10 1 0 3.941043 0.548353 -1.075096 11 6 0 -0.630158 -1.044365 1.116879 12 1 0 -1.247958 -0.467027 1.795961 13 1 0 -0.895323 -2.093481 1.127721 14 6 0 -0.043342 1.765747 0.850589 15 1 0 -0.875708 1.592165 1.521784 16 1 0 0.067039 2.805870 0.566739 17 16 0 -1.981493 -0.158363 -0.607485 18 8 0 -1.463138 1.195337 -0.558276 19 8 0 -3.235995 -0.672484 -0.167000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9988088 0.6933316 0.5937606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3580487665 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000000 0.000875 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.368077780018E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9999 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 -0.000103694 -0.000140909 -0.000018611 2 6 0.000109790 -0.000085220 0.000142514 3 6 -0.001346296 -0.000421997 0.000205920 4 6 0.000317985 0.000607220 -0.000418097 5 6 0.000027951 0.000005233 -0.000049770 6 6 -0.000024726 0.000118537 0.000023559 7 1 -0.000039743 0.000000844 0.000033889 8 1 0.000146581 0.000005878 -0.000232751 9 1 0.000072771 -0.000008843 -0.000079879 10 1 -0.000031951 0.000011749 0.000038024 11 6 0.000108558 0.000021946 -0.000110745 12 1 0.000118729 -0.000049754 0.000004668 13 1 -0.000092667 0.000234544 0.000328473 14 6 -0.000786311 -0.000882505 0.000829604 15 1 0.000066694 -0.000051824 0.000495234 16 1 -0.000180586 0.000024810 0.000033955 17 16 -0.000320371 0.001014972 -0.000838252 18 8 0.000697412 -0.000207088 -0.000444999 19 8 0.001259873 -0.000197591 0.000057261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346296 RMS 0.000411173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002539782 RMS 0.000618097 Search for a saddle point. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 13 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04225 0.00371 0.00565 0.00821 0.01084 Eigenvalues --- 0.01159 0.01756 0.01903 0.02056 0.02230 Eigenvalues --- 0.02290 0.02561 0.02826 0.03045 0.03055 Eigenvalues --- 0.03505 0.04999 0.06220 0.07543 0.08007 Eigenvalues --- 0.08688 0.09653 0.10388 0.10605 0.10937 Eigenvalues --- 0.11147 0.11178 0.14653 0.14716 0.15328 Eigenvalues --- 0.16511 0.18286 0.25220 0.26224 0.26323 Eigenvalues --- 0.26726 0.27374 0.27549 0.27754 0.28036 Eigenvalues --- 0.32452 0.38150 0.39268 0.42348 0.43559 Eigenvalues --- 0.50584 0.56861 0.65629 0.71412 0.72387 Eigenvalues --- 0.77538 Eigenvectors required to have negative eigenvalues: R17 D19 D25 R18 D17 1 -0.73438 -0.28671 0.28649 -0.23751 -0.22654 D28 A27 R19 D26 D15 1 0.22205 -0.11710 0.11168 0.10999 0.09340 RFO step: Lambda0=6.117950042D-05 Lambda=-2.45958434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03630298 RMS(Int)= 0.00069487 Iteration 2 RMS(Cart)= 0.00092843 RMS(Int)= 0.00009975 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 -0.00001 0.00000 0.00136 0.00140 2.55948 R2 2.73772 -0.00027 0.00000 -0.00189 -0.00187 2.73585 R3 2.06000 0.00001 0.00000 0.00013 0.00013 2.06013 R4 2.76310 -0.00010 0.00000 -0.00239 -0.00238 2.76072 R5 2.05842 0.00001 0.00000 -0.00019 -0.00019 2.05823 R6 2.76168 -0.00032 0.00000 -0.00530 -0.00533 2.75635 R7 2.58777 0.00027 0.00000 0.00515 0.00515 2.59292 R8 2.75746 0.00012 0.00000 -0.00164 -0.00168 2.75578 R9 2.58697 0.00074 0.00000 0.00456 0.00456 2.59153 R10 2.55817 0.00000 0.00000 0.00118 0.00117 2.55934 R11 2.06099 0.00000 0.00000 0.00002 0.00002 2.06101 R12 2.05537 0.00001 0.00000 -0.00005 -0.00005 2.05532 R13 2.04941 0.00009 0.00000 0.00078 0.00078 2.05019 R14 2.04499 0.00021 0.00000 0.00081 0.00081 2.04580 R15 2.04708 0.00057 0.00000 0.00213 0.00230 2.04938 R16 2.04807 -0.00002 0.00000 0.00000 0.00000 2.04808 R17 3.93049 0.00170 0.00000 -0.02431 -0.02427 3.90622 R18 4.15276 0.00030 0.00000 0.05995 0.05983 4.21259 R19 2.74083 0.00110 0.00000 0.00919 0.00919 2.75002 R20 2.69385 0.00102 0.00000 0.00609 0.00609 2.69994 A1 2.10903 -0.00012 0.00000 -0.00020 -0.00024 2.10879 A2 2.12137 0.00007 0.00000 -0.00044 -0.00043 2.12095 A3 2.05278 0.00005 0.00000 0.00065 0.00067 2.05344 A4 2.12310 0.00007 0.00000 -0.00109 -0.00114 2.12195 A5 2.11866 -0.00003 0.00000 0.00007 0.00009 2.11875 A6 2.04118 -0.00004 0.00000 0.00110 0.00113 2.04231 A7 2.04985 0.00021 0.00000 0.00150 0.00137 2.05122 A8 2.10273 -0.00027 0.00000 0.00110 0.00114 2.10388 A9 2.12453 0.00007 0.00000 -0.00359 -0.00354 2.12099 A10 2.06198 -0.00034 0.00000 0.00045 0.00028 2.06226 A11 2.10878 0.00144 0.00000 0.00048 0.00055 2.10933 A12 2.10387 -0.00106 0.00000 -0.00013 -0.00006 2.10381 A13 2.12433 0.00024 0.00000 -0.00074 -0.00087 2.12345 A14 2.04149 -0.00014 0.00000 0.00088 0.00095 2.04243 A15 2.11733 -0.00010 0.00000 -0.00015 -0.00008 2.11725 A16 2.09793 -0.00005 0.00000 -0.00048 -0.00057 2.09736 A17 2.05791 0.00001 0.00000 0.00081 0.00085 2.05875 A18 2.12735 0.00004 0.00000 -0.00033 -0.00029 2.12705 A19 2.14970 0.00003 0.00000 -0.00260 -0.00277 2.14693 A20 2.12898 -0.00003 0.00000 -0.00436 -0.00453 2.12446 A21 1.95006 -0.00006 0.00000 -0.00344 -0.00361 1.94645 A22 2.16510 0.00011 0.00000 -0.00340 -0.00342 2.16168 A23 2.13332 -0.00075 0.00000 -0.00274 -0.00285 2.13047 A24 1.68049 0.00220 0.00000 -0.01948 -0.01961 1.66088 A25 1.97612 0.00057 0.00000 0.00431 0.00432 1.98044 A26 1.72674 -0.00114 0.00000 -0.00661 -0.00670 1.72004 A27 2.26613 -0.00148 0.00000 -0.02806 -0.02806 2.23808 A28 2.12106 0.00254 0.00000 0.02101 0.02071 2.14176 A29 1.87150 0.00165 0.00000 0.00155 0.00195 1.87345 D1 -0.01224 -0.00001 0.00000 -0.01457 -0.01458 -0.02682 D2 -3.12928 -0.00006 0.00000 -0.01868 -0.01867 3.13524 D3 3.12698 -0.00004 0.00000 -0.00944 -0.00945 3.11753 D4 0.00995 -0.00008 0.00000 -0.01354 -0.01355 -0.00360 D5 0.00411 -0.00004 0.00000 0.00992 0.00990 0.01401 D6 -3.13831 -0.00005 0.00000 0.01625 0.01624 -3.12207 D7 -3.13520 -0.00001 0.00000 0.00498 0.00497 -3.13023 D8 0.00556 -0.00003 0.00000 0.01132 0.01131 0.01687 D9 0.00490 0.00011 0.00000 -0.00678 -0.00677 -0.00187 D10 3.03030 0.00016 0.00000 -0.01645 -0.01646 3.01385 D11 3.12297 0.00015 0.00000 -0.00286 -0.00285 3.12012 D12 -0.13481 0.00021 0.00000 -0.01253 -0.01254 -0.14735 D13 0.00985 -0.00015 0.00000 0.03166 0.03167 0.04152 D14 3.01202 0.00008 0.00000 0.03808 0.03809 3.05012 D15 -3.01401 -0.00018 0.00000 0.04113 0.04112 -2.97289 D16 -0.01183 0.00004 0.00000 0.04755 0.04755 0.03571 D17 2.78273 0.00004 0.00000 -0.02767 -0.02764 2.75509 D18 0.01868 0.00027 0.00000 0.00782 0.00779 0.02647 D19 -0.48012 0.00011 0.00000 -0.03740 -0.03737 -0.51749 D20 3.03902 0.00033 0.00000 -0.00191 -0.00194 3.03708 D21 -0.01816 0.00011 0.00000 -0.03747 -0.03747 -0.05563 D22 3.13349 0.00011 0.00000 -0.03655 -0.03655 3.09695 D23 -3.02074 -0.00033 0.00000 -0.04392 -0.04392 -3.06466 D24 0.13091 -0.00032 0.00000 -0.04300 -0.04300 0.08791 D25 0.38827 -0.00017 0.00000 0.01662 0.01668 0.40495 D26 -2.90388 -0.00068 0.00000 0.00113 0.00110 -2.90278 D27 -1.07612 -0.00077 0.00000 -0.02093 -0.02094 -1.09706 D28 -2.89608 0.00013 0.00000 0.02324 0.02328 -2.87280 D29 0.09495 -0.00038 0.00000 0.00775 0.00771 0.10266 D30 1.92271 -0.00047 0.00000 -0.01431 -0.01434 1.90837 D31 0.01139 -0.00001 0.00000 0.01677 0.01676 0.02815 D32 -3.12934 0.00001 0.00000 0.01018 0.01017 -3.11918 D33 -3.14070 -0.00002 0.00000 0.01581 0.01581 -3.12489 D34 0.00175 0.00000 0.00000 0.00922 0.00921 0.01097 D35 0.98236 0.00124 0.00000 0.04793 0.04785 1.03021 D36 -3.13510 0.00077 0.00000 0.03835 0.03846 -3.09664 D37 1.81041 0.00056 0.00000 -0.00278 -0.00317 1.80724 D38 1.32020 0.00054 0.00000 0.01145 0.01184 1.33205 Item Value Threshold Converged? Maximum Force 0.002540 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.161659 0.001800 NO RMS Displacement 0.036421 0.001200 NO Predicted change in Energy=-9.561084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757859 1.085188 -0.526416 2 6 0 -1.644893 1.536791 0.099532 3 6 0 -0.652794 0.618528 0.653416 4 6 0 -0.903894 -0.811206 0.510859 5 6 0 -2.095275 -1.231422 -0.217607 6 6 0 -2.988223 -0.333745 -0.698304 7 1 0 -3.508452 1.770963 -0.919860 8 1 0 -1.459397 2.602241 0.228732 9 1 0 -2.242484 -2.303919 -0.350157 10 1 0 -3.888248 -0.644187 -1.224155 11 6 0 0.535694 1.092258 1.149174 12 1 0 1.138853 0.542716 1.864189 13 1 0 0.763249 2.150500 1.167899 14 6 0 0.030486 -1.732581 0.909204 15 1 0 0.800261 -1.532447 1.646428 16 1 0 -0.031000 -2.775705 0.621591 17 16 0 2.006267 0.228034 -0.467139 18 8 0 1.475585 -1.126711 -0.438919 19 8 0 3.265509 0.694700 0.020565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354418 0.000000 3 C 2.457860 1.460910 0.000000 4 C 2.847706 2.496269 1.458599 0.000000 5 C 2.429210 2.822485 2.502348 1.458297 0.000000 6 C 1.447751 2.437208 2.861504 2.456516 1.354345 7 H 1.090173 2.137018 3.458048 3.936785 3.391835 8 H 2.134877 1.089167 2.183137 3.469841 3.911589 9 H 3.432597 3.912849 3.474905 2.182055 1.090638 10 H 2.180678 3.397271 3.948150 3.456087 2.138396 11 C 3.695287 2.460553 1.372115 2.470432 3.766905 12 H 4.603654 3.442592 2.163727 2.799540 4.235684 13 H 4.050160 2.705032 2.148676 3.461614 4.639847 14 C 4.216122 3.761815 2.461708 1.371378 2.457584 15 H 4.922751 4.218043 2.779232 2.171140 3.456785 16 H 4.864173 4.634094 3.450863 2.152548 2.711143 17 S 4.840984 3.919813 2.911827 3.241225 4.360611 18 O 4.777259 4.137821 2.961259 2.581384 3.579244 19 O 6.060745 4.982710 3.969810 4.460052 5.701286 6 7 8 9 10 6 C 0.000000 7 H 2.179339 0.000000 8 H 3.437545 2.491769 0.000000 9 H 2.135163 4.304869 5.001874 0.000000 10 H 1.087630 2.463694 4.306912 2.495421 0.000000 11 C 4.226660 4.593110 2.666018 4.636839 5.312174 12 H 4.936326 5.554904 3.696927 4.943693 6.018168 13 H 4.871112 4.769719 2.454845 5.583974 5.930314 14 C 3.695055 5.305127 4.633948 2.660603 4.592635 15 H 4.613812 6.005277 4.920524 3.720190 5.568785 16 H 4.055917 5.927979 5.578258 2.461207 4.777920 17 S 5.031299 5.744364 4.258160 4.947358 6.006593 18 O 4.541108 5.785192 4.792178 3.900991 5.442439 19 O 6.378372 6.923098 5.099685 6.282287 7.383643 11 12 13 14 15 11 C 0.000000 12 H 1.084916 0.000000 13 H 1.082593 1.791889 0.000000 14 C 2.879676 2.705078 3.960073 0.000000 15 H 2.684461 2.113851 3.714089 1.084484 0.000000 16 H 3.944695 3.731558 5.019639 1.083795 1.813002 17 S 2.349881 2.507294 2.813240 3.105164 3.003483 18 O 2.886046 2.864382 3.718790 2.067082 2.229206 19 O 2.980554 2.818637 3.114006 4.140863 3.698792 16 17 18 19 16 H 0.000000 17 S 3.789227 0.000000 18 O 2.472582 1.455250 0.000000 19 O 4.824097 1.428748 2.594704 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746837 -1.117096 -0.446356 2 6 0 1.598221 -1.551598 0.124903 3 6 0 0.598504 -0.618313 0.638519 4 6 0 0.881810 0.807323 0.516823 5 6 0 2.112894 1.209571 -0.153443 6 6 0 3.010587 0.298288 -0.598373 7 1 0 3.502178 -1.814380 -0.809305 8 1 0 1.387667 -2.614154 0.238607 9 1 0 2.285491 2.279896 -0.272208 10 1 0 3.939353 0.595020 -1.080329 11 6 0 -0.619949 -1.072821 1.076118 12 1 0 -1.245313 -0.516255 1.766188 13 1 0 -0.867295 -2.126778 1.077580 14 6 0 -0.053042 1.743523 0.877739 15 1 0 -0.859446 1.553499 1.577530 16 1 0 0.040542 2.786925 0.599953 17 16 0 -1.998623 -0.172648 -0.600451 18 8 0 -1.445302 1.171910 -0.539194 19 8 0 -3.287245 -0.618744 -0.174101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0292020 0.6849678 0.5883357 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1834862033 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004612 -0.000458 -0.002197 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.360032656744E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9999 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 -0.000152368 -0.000068420 -0.000040152 2 6 0.000222902 -0.000091121 0.000024908 3 6 -0.000159346 -0.000339848 -0.000996948 4 6 -0.000554049 0.000494584 0.000199059 5 6 0.000082775 -0.000126713 0.000297338 6 6 0.000042799 0.000193564 -0.000193408 7 1 0.000041765 -0.000007829 -0.000055998 8 1 -0.000023740 -0.000001391 0.000028503 9 1 -0.000103060 -0.000006446 0.000180731 10 1 -0.000011021 0.000006029 0.000014136 11 6 0.001742024 0.000650581 0.000586106 12 1 -0.000141485 -0.000132520 0.000205666 13 1 -0.000132168 0.000013935 0.000052239 14 6 0.000782622 0.000104483 -0.000756675 15 1 0.000092917 0.000037115 -0.000659241 16 1 0.000031201 -0.000046496 0.000065745 17 16 -0.000818675 -0.000243830 0.000108428 18 8 0.000145780 -0.000763385 0.000600270 19 8 -0.001088872 0.000327707 0.000339292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742024 RMS 0.000433586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003878088 RMS 0.000910900 Search for a saddle point. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 21 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 --- -0.03994 0.00196 0.00398 0.00749 0.01071 Eigenvalues --- 0.01160 0.01798 0.01939 0.02078 0.02235 Eigenvalues --- 0.02287 0.02593 0.02830 0.03050 0.03073 Eigenvalues --- 0.03540 0.05193 0.06219 0.07578 0.08093 Eigenvalues --- 0.08748 0.09772 0.10391 0.10609 0.10937 Eigenvalues --- 0.11147 0.11180 0.14658 0.14721 0.15333 Eigenvalues --- 0.16518 0.18344 0.25190 0.26225 0.26331 Eigenvalues --- 0.26729 0.27368 0.27549 0.27760 0.28036 Eigenvalues --- 0.32720 0.38098 0.39271 0.42386 0.43580 Eigenvalues --- 0.50582 0.56936 0.65627 0.71416 0.72385 Eigenvalues --- 0.77465 Eigenvectors required to have negative eigenvalues: R17 D19 D17 D25 D28 1 -0.69945 -0.32845 -0.27261 0.26888 0.22411 A27 D15 A24 R19 A29 1 -0.13284 0.12390 -0.12097 0.11571 -0.10616 RFO step: Lambda0=8.777927300D-05 Lambda=-3.42819535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02469246 RMS(Int)= 0.00030849 Iteration 2 RMS(Cart)= 0.00044116 RMS(Int)= 0.00005316 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55948 0.00027 0.00000 -0.00044 -0.00043 2.55905 R2 2.73585 0.00010 0.00000 0.00056 0.00057 2.73643 R3 2.06013 -0.00001 0.00000 -0.00004 -0.00004 2.06009 R4 2.76072 -0.00014 0.00000 0.00065 0.00065 2.76137 R5 2.05823 0.00000 0.00000 0.00014 0.00014 2.05837 R6 2.75635 0.00014 0.00000 0.00166 0.00164 2.75800 R7 2.59292 0.00176 0.00000 -0.00122 -0.00122 2.59170 R8 2.75578 -0.00028 0.00000 0.00068 0.00066 2.75645 R9 2.59153 -0.00028 0.00000 -0.00153 -0.00153 2.59000 R10 2.55934 0.00017 0.00000 -0.00036 -0.00036 2.55898 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06099 R12 2.05532 0.00000 0.00000 0.00003 0.00003 2.05535 R13 2.05019 0.00012 0.00000 0.00006 0.00006 2.05025 R14 2.04580 -0.00001 0.00000 -0.00012 -0.00012 2.04568 R15 2.04938 -0.00086 0.00000 -0.00118 -0.00109 2.04829 R16 2.04808 0.00003 0.00000 -0.00004 -0.00004 2.04804 R17 3.90622 -0.00190 0.00000 0.01027 0.01027 3.91649 R18 4.21259 0.00004 0.00000 -0.03894 -0.03899 4.17360 R19 2.75002 -0.00063 0.00000 -0.00299 -0.00299 2.74703 R20 2.69994 -0.00074 0.00000 -0.00202 -0.00202 2.69792 A1 2.10879 0.00012 0.00000 0.00004 0.00003 2.10882 A2 2.12095 -0.00006 0.00000 0.00014 0.00015 2.12109 A3 2.05344 -0.00006 0.00000 -0.00018 -0.00017 2.05327 A4 2.12195 -0.00002 0.00000 0.00060 0.00058 2.12253 A5 2.11875 0.00000 0.00000 -0.00025 -0.00024 2.11851 A6 2.04231 0.00002 0.00000 -0.00036 -0.00035 2.04196 A7 2.05122 -0.00035 0.00000 -0.00045 -0.00050 2.05072 A8 2.10388 0.00032 0.00000 -0.00072 -0.00070 2.10317 A9 2.12099 0.00004 0.00000 0.00176 0.00178 2.12277 A10 2.06226 0.00062 0.00000 0.00018 0.00012 2.06238 A11 2.10933 -0.00206 0.00000 0.00032 0.00035 2.10968 A12 2.10381 0.00140 0.00000 -0.00061 -0.00058 2.10324 A13 2.12345 -0.00038 0.00000 0.00040 0.00035 2.12381 A14 2.04243 0.00018 0.00000 -0.00041 -0.00039 2.04204 A15 2.11725 0.00019 0.00000 0.00002 0.00004 2.11729 A16 2.09736 0.00000 0.00000 0.00021 0.00019 2.09755 A17 2.05875 -0.00001 0.00000 -0.00034 -0.00033 2.05843 A18 2.12705 0.00001 0.00000 0.00014 0.00015 2.12720 A19 2.14693 -0.00024 0.00000 0.00008 0.00006 2.14700 A20 2.12446 -0.00004 0.00000 0.00173 0.00171 2.12617 A21 1.94645 0.00017 0.00000 0.00193 0.00191 1.94836 A22 2.16168 -0.00028 0.00000 0.00182 0.00181 2.16349 A23 2.13047 0.00140 0.00000 0.00119 0.00115 2.13162 A24 1.66088 -0.00352 0.00000 0.01141 0.01136 1.67224 A25 1.98044 -0.00099 0.00000 -0.00210 -0.00207 1.97837 A26 1.72004 0.00174 0.00000 0.00653 0.00650 1.72654 A27 2.23808 0.00123 0.00000 0.00958 0.00958 2.24766 A28 2.14176 -0.00388 0.00000 -0.01181 -0.01201 2.12976 A29 1.87345 -0.00224 0.00000 0.00467 0.00493 1.87838 D1 -0.02682 0.00003 0.00000 0.00490 0.00490 -0.02192 D2 3.13524 0.00007 0.00000 0.00576 0.00576 3.14100 D3 3.11753 0.00002 0.00000 0.00315 0.00315 3.12068 D4 -0.00360 0.00006 0.00000 0.00402 0.00401 0.00042 D5 0.01401 -0.00004 0.00000 -0.00663 -0.00663 0.00738 D6 -3.12207 -0.00002 0.00000 -0.00914 -0.00915 -3.13121 D7 -3.13023 -0.00003 0.00000 -0.00495 -0.00495 -3.13518 D8 0.01687 -0.00001 0.00000 -0.00746 -0.00747 0.00941 D9 -0.00187 0.00002 0.00000 0.00936 0.00936 0.00750 D10 3.01385 0.00012 0.00000 0.01470 0.01470 3.02854 D11 3.12012 -0.00002 0.00000 0.00854 0.00854 3.12866 D12 -0.14735 0.00008 0.00000 0.01387 0.01387 -0.13348 D13 0.04152 -0.00004 0.00000 -0.02142 -0.02141 0.02010 D14 3.05012 -0.00027 0.00000 -0.02236 -0.02236 3.02776 D15 -2.97289 -0.00016 0.00000 -0.02662 -0.02662 -2.99951 D16 0.03571 -0.00039 0.00000 -0.02757 -0.02757 0.00815 D17 2.75509 -0.00021 0.00000 0.01425 0.01426 2.76934 D18 0.02647 0.00008 0.00000 0.00248 0.00248 0.02895 D19 -0.51749 -0.00013 0.00000 0.01963 0.01964 -0.49785 D20 3.03708 0.00015 0.00000 0.00786 0.00786 3.04494 D21 -0.05563 0.00004 0.00000 0.02056 0.02056 -0.03507 D22 3.09695 -0.00002 0.00000 0.01991 0.01991 3.11685 D23 -3.06466 0.00054 0.00000 0.02143 0.02143 -3.04323 D24 0.08791 0.00048 0.00000 0.02078 0.02078 0.10869 D25 0.40495 -0.00023 0.00000 -0.00945 -0.00943 0.39552 D26 -2.90278 0.00073 0.00000 -0.00260 -0.00261 -2.90539 D27 -1.09706 0.00083 0.00000 0.01315 0.01314 -1.08392 D28 -2.87280 -0.00053 0.00000 -0.01036 -0.01034 -2.88314 D29 0.10266 0.00043 0.00000 -0.00351 -0.00353 0.09913 D30 1.90837 0.00053 0.00000 0.01224 0.01223 1.92060 D31 0.02815 -0.00001 0.00000 -0.00648 -0.00648 0.02167 D32 -3.11918 -0.00003 0.00000 -0.00387 -0.00387 -3.12304 D33 -3.12489 0.00005 0.00000 -0.00581 -0.00581 -3.13070 D34 0.01097 0.00003 0.00000 -0.00319 -0.00319 0.00778 D35 1.03021 -0.00287 0.00000 -0.04450 -0.04453 0.98568 D36 -3.09664 -0.00191 0.00000 -0.03917 -0.03910 -3.13574 D37 1.80724 -0.00077 0.00000 0.01674 0.01652 1.82376 D38 1.33205 -0.00095 0.00000 0.00199 0.00222 1.33426 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.113709 0.001800 NO RMS Displacement 0.024691 0.001200 NO Predicted change in Energy=-1.291219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742545 1.086919 -0.539903 2 6 0 -1.629433 1.534737 0.088007 3 6 0 -0.647469 0.613666 0.656015 4 6 0 -0.903901 -0.816102 0.514389 5 6 0 -2.103575 -1.232680 -0.203177 6 6 0 -2.986988 -0.331900 -0.695025 7 1 0 -3.483806 1.775278 -0.946257 8 1 0 -1.436262 2.599836 0.209223 9 1 0 -2.264241 -2.305238 -0.318411 10 1 0 -3.891065 -0.639313 -1.215712 11 6 0 0.533827 1.085067 1.169093 12 1 0 1.132056 0.528696 1.883011 13 1 0 0.763478 2.142655 1.194369 14 6 0 0.031386 -1.740149 0.901473 15 1 0 0.814838 -1.542550 1.623980 16 1 0 -0.036373 -2.783395 0.615790 17 16 0 1.982076 0.233805 -0.477708 18 8 0 1.492049 -1.134208 -0.438164 19 8 0 3.219332 0.754872 0.008039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354189 0.000000 3 C 2.458359 1.461252 0.000000 4 C 2.848444 2.496926 1.459470 0.000000 5 C 2.429446 2.822798 2.503487 1.458648 0.000000 6 C 1.448054 2.437298 2.862298 2.456905 1.354155 7 H 1.090151 2.136881 3.458529 3.937594 3.391905 8 H 2.134591 1.089240 2.183274 3.470614 3.911975 9 H 3.432866 3.913255 3.476127 2.182111 1.090631 10 H 2.180756 3.397228 3.948954 3.456538 2.138325 11 C 3.695306 2.459806 1.371470 2.471871 3.769743 12 H 4.603766 3.443832 2.163204 2.797629 4.233666 13 H 4.051478 2.705481 2.149047 3.463635 4.643922 14 C 4.214805 3.760974 2.462020 1.370570 2.456794 15 H 4.924579 4.219404 2.779311 2.170941 3.457117 16 H 4.861926 4.632780 3.451823 2.152470 2.710857 17 S 4.801428 3.880136 2.888620 3.227293 4.349538 18 O 4.782838 4.140504 2.971503 2.597908 3.604640 19 O 5.996205 4.911732 3.923260 4.441329 5.685799 6 7 8 9 10 6 C 0.000000 7 H 2.179483 0.000000 8 H 3.437657 2.491479 0.000000 9 H 2.135010 4.304898 5.002369 0.000000 10 H 1.087647 2.463477 4.306807 2.495398 0.000000 11 C 4.228341 4.592655 2.664043 4.640693 5.314175 12 H 4.934917 5.555619 3.699655 4.940878 6.016484 13 H 4.874343 4.770395 2.453239 5.589217 5.934022 14 C 3.693583 5.303670 4.633430 2.660329 4.591290 15 H 4.614904 6.007699 4.922230 3.719584 5.570028 16 H 4.053910 5.925056 5.577110 2.462673 4.775996 17 S 5.005880 5.698381 4.213669 4.950083 5.983374 18 O 4.557570 5.786398 4.789279 3.936416 5.461449 19 O 6.339857 6.847188 5.011878 6.288118 7.348406 11 12 13 14 15 11 C 0.000000 12 H 1.084945 0.000000 13 H 1.082530 1.793026 0.000000 14 C 2.881999 2.706021 3.962060 0.000000 15 H 2.681467 2.111347 3.710518 1.083909 0.000000 16 H 3.949211 3.733767 5.023990 1.083774 1.811271 17 S 2.352451 2.526359 2.815054 3.099004 2.989142 18 O 2.902868 2.877967 3.732802 2.072517 2.208573 19 O 2.944319 2.814854 3.060154 4.145643 3.697433 16 17 18 19 16 H 0.000000 17 S 3.791222 0.000000 18 O 2.483287 1.453667 0.000000 19 O 4.846474 1.427679 2.598312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719489 -1.136377 -0.451006 2 6 0 1.568183 -1.554820 0.126253 3 6 0 0.584528 -0.608205 0.647403 4 6 0 0.882525 0.814395 0.515266 5 6 0 2.123583 1.199222 -0.147559 6 6 0 3.005856 0.275535 -0.597154 7 1 0 3.461178 -1.843960 -0.822023 8 1 0 1.343336 -2.614483 0.240287 9 1 0 2.315882 2.267161 -0.257111 10 1 0 3.940046 0.559079 -1.076599 11 6 0 -0.630229 -1.048858 1.106881 12 1 0 -1.246353 -0.475903 1.791878 13 1 0 -0.886953 -2.100376 1.123400 14 6 0 -0.046207 1.762333 0.857803 15 1 0 -0.866396 1.586150 1.544175 16 1 0 0.060343 2.802791 0.573794 17 16 0 -1.980450 -0.166643 -0.605610 18 8 0 -1.458951 1.188951 -0.546018 19 8 0 -3.251079 -0.655641 -0.175903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078752 0.6920240 0.5929570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3711646181 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004159 0.000513 0.001538 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372366969395E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 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 -0.000074767 -0.000084202 -0.000027153 2 6 0.000107744 -0.000022865 0.000050103 3 6 -0.000548002 -0.000183156 -0.000107442 4 6 -0.000219845 0.000253428 -0.000043131 5 6 0.000082319 -0.000013565 0.000063374 6 6 0.000003008 0.000098496 -0.000068096 7 1 0.000008503 0.000000081 -0.000024090 8 1 0.000009315 0.000002593 -0.000013240 9 1 -0.000036223 -0.000004894 0.000062405 10 1 -0.000013365 0.000001288 0.000018706 11 6 0.000298234 0.000046697 -0.000064948 12 1 0.000111427 -0.000022022 -0.000124601 13 1 0.000030586 0.000016343 0.000055140 14 6 0.000139783 -0.000147992 0.000028515 15 1 0.000059515 -0.000010607 0.000016023 16 1 -0.000014475 -0.000006496 -0.000026255 17 16 0.000055117 0.000362956 0.000239462 18 8 -0.000071430 -0.000327758 -0.000052186 19 8 0.000072557 0.000041676 0.000017415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548002 RMS 0.000133092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000429984 RMS 0.000133446 Search for a saddle point. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 21 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 --- -0.04444 -0.00118 0.00526 0.00731 0.01049 Eigenvalues --- 0.01139 0.01808 0.01930 0.02122 0.02237 Eigenvalues --- 0.02290 0.02601 0.02830 0.03050 0.03066 Eigenvalues --- 0.03549 0.05315 0.06337 0.07630 0.08236 Eigenvalues --- 0.08903 0.10300 0.10468 0.10671 0.10937 Eigenvalues --- 0.11148 0.11184 0.14658 0.14722 0.15393 Eigenvalues --- 0.16545 0.18428 0.25228 0.26226 0.26344 Eigenvalues --- 0.26739 0.27372 0.27562 0.27776 0.28036 Eigenvalues --- 0.33156 0.38141 0.39280 0.42520 0.43641 Eigenvalues --- 0.50621 0.57214 0.65629 0.71426 0.72389 Eigenvalues --- 0.77534 Eigenvectors required to have negative eigenvalues: R17 D19 D17 D25 D28 1 -0.70752 -0.32560 -0.26687 0.26676 0.22232 D15 A27 R18 R19 A24 1 0.13970 -0.13921 -0.12053 0.11510 -0.11368 RFO step: Lambda0=1.021859352D-06 Lambda=-1.20734646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16330090 RMS(Int)= 0.00836803 Iteration 2 RMS(Cart)= 0.01731851 RMS(Int)= 0.00129880 Iteration 3 RMS(Cart)= 0.00015280 RMS(Int)= 0.00129719 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00129719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00006 0.00000 0.00055 0.00121 2.56026 R2 2.73643 -0.00007 0.00000 -0.00219 -0.00088 2.73554 R3 2.06009 0.00000 0.00000 0.00013 0.00013 2.06021 R4 2.76137 -0.00007 0.00000 -0.00072 -0.00134 2.76003 R5 2.05837 0.00000 0.00000 -0.00043 -0.00043 2.05794 R6 2.75800 -0.00021 0.00000 -0.00714 -0.00843 2.74957 R7 2.59170 0.00034 0.00000 0.00005 0.00005 2.59175 R8 2.75645 -0.00005 0.00000 -0.00114 -0.00175 2.75470 R9 2.59000 0.00029 0.00000 0.00662 0.00662 2.59662 R10 2.55898 0.00007 0.00000 0.00063 0.00130 2.56028 R11 2.06099 0.00000 0.00000 -0.00036 -0.00036 2.06063 R12 2.05535 0.00000 0.00000 -0.00013 -0.00013 2.05523 R13 2.05025 -0.00001 0.00000 -0.00197 -0.00197 2.04828 R14 2.04568 0.00002 0.00000 -0.00056 -0.00056 2.04512 R15 2.04829 0.00009 0.00000 0.00150 0.00174 2.05003 R16 2.04804 0.00001 0.00000 0.00204 0.00204 2.05008 R17 3.91649 0.00013 0.00000 -0.08661 -0.08668 3.82981 R18 4.17360 -0.00021 0.00000 -0.19548 -0.19553 3.97807 R19 2.74703 0.00042 0.00000 0.00893 0.00893 2.75596 R20 2.69792 0.00008 0.00000 0.00274 0.00274 2.70066 A1 2.10882 -0.00003 0.00000 -0.00021 -0.00171 2.10711 A2 2.12109 0.00002 0.00000 -0.00057 0.00012 2.12122 A3 2.05327 0.00001 0.00000 0.00077 0.00147 2.05474 A4 2.12253 -0.00003 0.00000 -0.00068 -0.00408 2.11845 A5 2.11851 0.00002 0.00000 -0.00057 0.00110 2.11961 A6 2.04196 0.00002 0.00000 0.00147 0.00314 2.04510 A7 2.05072 0.00010 0.00000 0.00235 -0.00329 2.04742 A8 2.10317 0.00006 0.00000 -0.00225 0.00032 2.10350 A9 2.12277 -0.00018 0.00000 -0.00366 -0.00108 2.12168 A10 2.06238 -0.00003 0.00000 0.00133 -0.00408 2.05831 A11 2.10968 -0.00005 0.00000 0.00068 0.00337 2.11305 A12 2.10324 0.00007 0.00000 -0.00211 0.00059 2.10383 A13 2.12381 0.00001 0.00000 0.00150 -0.00196 2.12185 A14 2.04204 0.00000 0.00000 0.00021 0.00180 2.04384 A15 2.11729 0.00000 0.00000 -0.00193 -0.00035 2.11694 A16 2.09755 -0.00001 0.00000 -0.00063 -0.00208 2.09547 A17 2.05843 0.00000 0.00000 0.00092 0.00162 2.06004 A18 2.12720 0.00001 0.00000 -0.00025 0.00045 2.12765 A19 2.14700 0.00006 0.00000 -0.00011 -0.00011 2.14688 A20 2.12617 0.00004 0.00000 0.00246 0.00246 2.12863 A21 1.94836 -0.00006 0.00000 -0.00484 -0.00485 1.94351 A22 2.16349 0.00014 0.00000 0.00795 0.00836 2.17185 A23 2.13162 -0.00011 0.00000 -0.02012 -0.02143 2.11019 A24 1.67224 -0.00005 0.00000 0.06780 0.06770 1.73994 A25 1.97837 -0.00003 0.00000 0.00595 0.00586 1.98423 A26 1.72654 0.00028 0.00000 0.03350 0.03379 1.76033 A27 2.24766 0.00004 0.00000 -0.01217 -0.01217 2.23549 A28 2.12976 -0.00031 0.00000 0.02371 0.02401 2.15376 A29 1.87838 -0.00030 0.00000 -0.02556 -0.02570 1.85268 D1 -0.02192 -0.00001 0.00000 0.00413 0.00430 -0.01762 D2 3.14100 -0.00008 0.00000 -0.00870 -0.00868 3.13231 D3 3.12068 0.00003 0.00000 0.01953 0.01973 3.14041 D4 0.00042 -0.00003 0.00000 0.00671 0.00675 0.00716 D5 0.00738 0.00002 0.00000 -0.08845 -0.08823 -0.08084 D6 -3.13121 0.00000 0.00000 -0.09899 -0.09892 3.05305 D7 -3.13518 -0.00002 0.00000 -0.10328 -0.10308 3.04492 D8 0.00941 -0.00004 0.00000 -0.11381 -0.11378 -0.10437 D9 0.00750 -0.00003 0.00000 0.15234 0.15210 0.15960 D10 3.02854 -0.00018 0.00000 0.11933 0.11928 -3.13537 D11 3.12866 0.00003 0.00000 0.16461 0.16453 -2.98999 D12 -0.13348 -0.00012 0.00000 0.13159 0.13170 -0.00178 D13 0.02010 0.00006 0.00000 -0.22335 -0.22318 -0.20308 D14 3.02776 0.00003 0.00000 -0.22436 -0.22414 2.80362 D15 -2.99951 0.00019 0.00000 -0.19006 -0.19009 3.09359 D16 0.00815 0.00017 0.00000 -0.19106 -0.19105 -0.18290 D17 2.76934 0.00022 0.00000 0.04134 0.04155 2.81089 D18 0.02895 0.00009 0.00000 0.05014 0.05035 0.07930 D19 -0.49785 0.00008 0.00000 0.00737 0.00716 -0.49070 D20 3.04494 -0.00005 0.00000 0.01617 0.01596 3.06090 D21 -0.03507 -0.00005 0.00000 0.14961 0.14942 0.11435 D22 3.11685 0.00001 0.00000 0.17461 0.17456 -2.99177 D23 -3.04323 -0.00002 0.00000 0.15039 0.15015 -2.89308 D24 0.10869 0.00004 0.00000 0.17539 0.17530 0.28398 D25 0.39552 0.00017 0.00000 0.12077 0.12104 0.51656 D26 -2.90539 0.00015 0.00000 0.07051 0.07111 -2.83428 D27 -1.08392 0.00043 0.00000 0.15143 0.15142 -0.93249 D28 -2.88314 0.00015 0.00000 0.12001 0.11971 -2.76343 D29 0.09913 0.00012 0.00000 0.06975 0.06978 0.16891 D30 1.92060 0.00040 0.00000 0.15068 0.15009 2.07069 D31 0.02167 0.00001 0.00000 0.00792 0.00787 0.02954 D32 -3.12304 0.00003 0.00000 0.01888 0.01899 -3.10405 D33 -3.13070 -0.00005 0.00000 -0.01814 -0.01831 3.13418 D34 0.00778 -0.00003 0.00000 -0.00718 -0.00719 0.00059 D35 0.98568 0.00015 0.00000 0.08490 0.08305 1.06874 D36 -3.13574 0.00009 0.00000 0.08911 0.09047 -3.04527 D37 1.82376 0.00000 0.00000 -0.02988 -0.03115 1.79261 D38 1.33426 0.00002 0.00000 -0.02722 -0.02596 1.30831 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.506426 0.001800 NO RMS Displacement 0.163665 0.001200 NO Predicted change in Energy=-4.687412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739030 1.066191 -0.596245 2 6 0 -1.596472 1.516381 -0.024011 3 6 0 -0.667997 0.604991 0.639686 4 6 0 -0.909828 -0.821720 0.487826 5 6 0 -2.183354 -1.241368 -0.084001 6 6 0 -3.065674 -0.344023 -0.585876 7 1 0 -3.434429 1.744318 -1.091363 8 1 0 -1.335077 2.573523 -0.032546 9 1 0 -2.411507 -2.307402 -0.060005 10 1 0 -4.031742 -0.647838 -0.982407 11 6 0 0.480178 1.080782 1.219611 12 1 0 1.040187 0.525274 1.963015 13 1 0 0.700488 2.139156 1.269924 14 6 0 0.086315 -1.738693 0.722190 15 1 0 0.899610 -1.594711 1.425518 16 1 0 0.008450 -2.753916 0.347801 17 16 0 2.104584 0.336337 -0.331015 18 8 0 1.528254 -0.993694 -0.491522 19 8 0 3.370428 0.686407 0.232451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354829 0.000000 3 C 2.455485 1.460545 0.000000 4 C 2.843484 2.490015 1.455008 0.000000 5 C 2.428169 2.820144 2.495811 1.457723 0.000000 6 C 1.447587 2.436257 2.855080 2.455341 1.354841 7 H 1.090218 2.137587 3.456550 3.930903 3.390323 8 H 2.135624 1.089013 2.184493 3.461112 3.908403 9 H 3.431612 3.909847 3.465751 2.182295 1.090439 10 H 2.181312 3.396014 3.938978 3.455165 2.139147 11 C 3.696059 2.459435 1.371495 2.467213 3.766456 12 H 4.596181 3.447105 2.162278 2.791619 4.207436 13 H 4.057601 2.708901 2.150259 3.459998 4.645170 14 C 4.193832 3.739532 2.463463 1.374070 2.459405 15 H 4.940408 4.243872 2.813114 2.179644 3.450821 16 H 4.799280 4.577058 3.438754 2.143880 2.697824 17 S 4.905470 3.896738 2.949854 3.331408 4.575650 18 O 4.739601 4.035215 2.942608 2.633048 3.742118 19 O 6.177091 5.042294 4.059723 4.545356 5.887355 6 7 8 9 10 6 C 0.000000 7 H 2.180061 0.000000 8 H 3.437036 2.493181 0.000000 9 H 2.135259 4.304243 4.998289 0.000000 10 H 1.087579 2.468009 4.307134 2.496025 0.000000 11 C 4.226455 4.594021 2.662954 4.634550 5.309843 12 H 4.910256 5.553150 3.717454 4.902128 5.981318 13 H 4.877924 4.777982 2.455326 5.587943 5.935852 14 C 3.686621 5.274086 4.602738 2.678503 4.588465 15 H 4.618809 6.022266 4.949136 3.698406 5.568923 16 H 4.016164 5.844546 5.507389 2.494369 4.746385 17 S 5.221054 5.765518 4.114043 5.240027 6.248792 18 O 4.640598 5.699539 4.597212 4.175375 5.592329 19 O 6.569235 7.012684 5.076732 6.517607 7.618938 11 12 13 14 15 11 C 0.000000 12 H 1.083904 0.000000 13 H 1.082231 1.788962 0.000000 14 C 2.889982 2.752284 3.964207 0.000000 15 H 2.715986 2.191575 3.742408 1.084827 0.000000 16 H 3.960743 3.798221 5.027065 1.084853 1.816424 17 S 2.365868 2.535984 2.790098 3.080325 2.875120 18 O 2.886155 2.927495 3.688176 2.026650 2.105102 19 O 3.079539 2.907033 3.211761 4.111734 3.568171 16 17 18 19 16 H 0.000000 17 S 3.795291 0.000000 18 O 2.472377 1.458390 0.000000 19 O 4.811655 1.429128 2.596244 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736266 -1.150765 -0.486837 2 6 0 1.540952 -1.547585 0.012483 3 6 0 0.613042 -0.593000 0.613267 4 6 0 0.926452 0.820963 0.473509 5 6 0 2.250974 1.181556 -0.016972 6 6 0 3.123188 0.243881 -0.459244 7 1 0 3.431312 -1.861238 -0.934851 8 1 0 1.234468 -2.592339 -0.010016 9 1 0 2.523723 2.236727 0.018814 10 1 0 4.124934 0.503111 -0.794107 11 6 0 -0.589485 -1.015110 1.119970 12 1 0 -1.170728 -0.431722 1.824713 13 1 0 -0.858805 -2.062574 1.158823 14 6 0 -0.041362 1.781786 0.641505 15 1 0 -0.903294 1.677204 1.291877 16 1 0 0.104665 2.790627 0.270260 17 16 0 -2.077685 -0.208759 -0.533025 18 8 0 -1.434472 1.093969 -0.659825 19 8 0 -3.390962 -0.500221 -0.050575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1364115 0.6596390 0.5679305 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3665079862 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.011103 -0.002226 0.006772 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.109992830454E-02 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0000 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 0.000639205 0.000249801 -0.001197264 2 6 -0.001356530 0.000192171 0.000671599 3 6 0.003667630 -0.000522606 -0.002049790 4 6 -0.000632431 0.000125438 -0.001085912 5 6 -0.000336817 0.000063135 -0.001002064 6 6 -0.000476306 -0.000110640 0.000870070 7 1 -0.000327818 -0.000032785 0.000712630 8 1 -0.000462024 0.000005857 0.000825451 9 1 0.000676220 -0.000049531 -0.001210938 10 1 0.000244568 0.000014699 -0.000467691 11 6 0.006351696 0.001921567 0.000345868 12 1 -0.000859265 -0.000545055 0.000420103 13 1 -0.000582293 0.000088654 -0.000178094 14 6 -0.000451902 -0.000651234 0.003794223 15 1 -0.001118426 -0.000589679 0.000818033 16 1 0.000903994 -0.000245121 0.000453026 17 16 -0.002644506 -0.000864674 -0.001277618 18 8 0.000438133 0.000518148 -0.001573832 19 8 -0.003673126 0.000431854 0.001132201 ------------------------------------------------------------------- Cartesian Forces: Max 0.006351696 RMS 0.001456865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016147818 RMS 0.003339820 Search for a saddle point. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 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 --- -0.05021 0.00208 0.00611 0.00738 0.01064 Eigenvalues --- 0.01136 0.01809 0.01925 0.02145 0.02240 Eigenvalues --- 0.02282 0.02610 0.02835 0.03050 0.03056 Eigenvalues --- 0.03549 0.05338 0.06402 0.07646 0.08244 Eigenvalues --- 0.08897 0.10354 0.10545 0.10907 0.10936 Eigenvalues --- 0.11145 0.11190 0.14622 0.14675 0.15416 Eigenvalues --- 0.16443 0.18393 0.25233 0.26212 0.26348 Eigenvalues --- 0.26743 0.27365 0.27560 0.27792 0.28035 Eigenvalues --- 0.33670 0.38113 0.39247 0.42588 0.43789 Eigenvalues --- 0.50652 0.57467 0.65549 0.71411 0.72451 Eigenvalues --- 0.77577 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D28 D17 1 -0.72853 -0.30578 0.28146 0.25083 -0.24021 R18 A27 D18 R19 A24 1 -0.14580 -0.13600 0.11586 0.11542 -0.11396 RFO step: Lambda0=8.240987677D-04 Lambda=-4.94707117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10515369 RMS(Int)= 0.00394602 Iteration 2 RMS(Cart)= 0.00811038 RMS(Int)= 0.00040230 Iteration 3 RMS(Cart)= 0.00003228 RMS(Int)= 0.00040205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56026 0.00068 0.00000 -0.00185 -0.00168 2.55857 R2 2.73554 0.00102 0.00000 0.00141 0.00176 2.73731 R3 2.06021 -0.00013 0.00000 -0.00024 -0.00024 2.05997 R4 2.76003 0.00057 0.00000 0.00307 0.00290 2.76293 R5 2.05794 -0.00011 0.00000 0.00024 0.00024 2.05818 R6 2.74957 0.00148 0.00000 0.01070 0.01034 2.75991 R7 2.59175 0.00487 0.00000 -0.00156 -0.00156 2.59019 R8 2.75470 -0.00015 0.00000 0.00224 0.00209 2.75679 R9 2.59662 -0.00324 0.00000 -0.00756 -0.00756 2.58905 R10 2.56028 0.00014 0.00000 -0.00195 -0.00176 2.55852 R11 2.06063 -0.00012 0.00000 -0.00002 -0.00002 2.06061 R12 2.05523 -0.00005 0.00000 0.00006 0.00006 2.05529 R13 2.04828 0.00012 0.00000 0.00100 0.00100 2.04928 R14 2.04512 -0.00004 0.00000 0.00014 0.00014 2.04526 R15 2.05003 -0.00349 0.00000 -0.00262 -0.00244 2.04759 R16 2.05008 0.00001 0.00000 -0.00198 -0.00198 2.04810 R17 3.82981 -0.00691 0.00000 0.08188 0.08181 3.91162 R18 3.97807 0.00525 0.00000 0.14039 0.14037 4.11844 R19 2.75596 -0.00291 0.00000 -0.01071 -0.01071 2.74525 R20 2.70066 -0.00270 0.00000 -0.00442 -0.00442 2.69624 A1 2.10711 0.00078 0.00000 0.00231 0.00189 2.10900 A2 2.12122 -0.00033 0.00000 -0.00008 0.00011 2.12133 A3 2.05474 -0.00045 0.00000 -0.00210 -0.00190 2.05284 A4 2.11845 0.00002 0.00000 0.00496 0.00402 2.12247 A5 2.11961 0.00002 0.00000 -0.00150 -0.00104 2.11857 A6 2.04510 -0.00004 0.00000 -0.00348 -0.00301 2.04209 A7 2.04742 -0.00173 0.00000 0.00221 0.00061 2.04803 A8 2.10350 0.00130 0.00000 -0.00219 -0.00154 2.10196 A9 2.12168 0.00052 0.00000 0.00338 0.00405 2.12573 A10 2.05831 0.00261 0.00000 0.00591 0.00442 2.06273 A11 2.11305 -0.00943 0.00000 -0.00696 -0.00626 2.10679 A12 2.10383 0.00673 0.00000 0.00251 0.00323 2.10706 A13 2.12185 -0.00149 0.00000 0.00239 0.00147 2.12332 A14 2.04384 0.00067 0.00000 -0.00272 -0.00229 2.04154 A15 2.11694 0.00082 0.00000 0.00070 0.00112 2.11806 A16 2.09547 0.00012 0.00000 0.00227 0.00189 2.09736 A17 2.06004 -0.00011 0.00000 -0.00213 -0.00194 2.05810 A18 2.12765 0.00000 0.00000 -0.00012 0.00007 2.12771 A19 2.14688 -0.00103 0.00000 -0.00020 -0.00026 2.14662 A20 2.12863 -0.00031 0.00000 0.00035 0.00029 2.12891 A21 1.94351 0.00099 0.00000 0.00717 0.00710 1.95061 A22 2.17185 -0.00205 0.00000 -0.00663 -0.00653 2.16532 A23 2.11019 0.00636 0.00000 0.02340 0.02273 2.13291 A24 1.73994 -0.01615 0.00000 -0.05541 -0.05526 1.68468 A25 1.98423 -0.00349 0.00000 -0.00950 -0.00971 1.97453 A26 1.76033 0.00595 0.00000 -0.01702 -0.01662 1.74371 A27 2.23549 0.00252 0.00000 0.01779 0.01779 2.25328 A28 2.15376 -0.01060 0.00000 -0.02089 -0.02072 2.13305 A29 1.85268 -0.00500 0.00000 0.02352 0.02347 1.87615 D1 -0.01762 -0.00016 0.00000 0.00224 0.00237 -0.01526 D2 3.13231 -0.00014 0.00000 0.00565 0.00570 3.13801 D3 3.14041 -0.00013 0.00000 -0.00681 -0.00670 3.13370 D4 0.00716 -0.00011 0.00000 -0.00340 -0.00337 0.00379 D5 -0.08084 0.00051 0.00000 0.04382 0.04393 -0.03692 D6 3.05305 0.00071 0.00000 0.04666 0.04667 3.09972 D7 3.04492 0.00048 0.00000 0.05255 0.05267 3.09759 D8 -0.10437 0.00068 0.00000 0.05539 0.05542 -0.04896 D9 0.15960 -0.00133 0.00000 -0.08335 -0.08337 0.07623 D10 -3.13537 -0.00061 0.00000 -0.05856 -0.05862 3.08920 D11 -2.98999 -0.00135 0.00000 -0.08662 -0.08656 -3.07656 D12 -0.00178 -0.00063 0.00000 -0.06183 -0.06181 -0.06359 D13 -0.20308 0.00184 0.00000 0.11724 0.11719 -0.08588 D14 2.80362 0.00173 0.00000 0.12976 0.12972 2.93334 D15 3.09359 0.00104 0.00000 0.09270 0.09261 -3.09698 D16 -0.18290 0.00094 0.00000 0.10522 0.10514 -0.07776 D17 2.81089 -0.00089 0.00000 0.00233 0.00243 2.81332 D18 0.07930 -0.00002 0.00000 -0.02168 -0.02159 0.05771 D19 -0.49070 -0.00034 0.00000 0.02805 0.02797 -0.46273 D20 3.06090 0.00053 0.00000 0.00405 0.00394 3.06484 D21 0.11435 -0.00142 0.00000 -0.07592 -0.07602 0.03833 D22 -2.99177 -0.00156 0.00000 -0.08751 -0.08752 -3.07929 D23 -2.89308 -0.00001 0.00000 -0.08761 -0.08779 -2.98087 D24 0.28398 -0.00015 0.00000 -0.09919 -0.09929 0.18469 D25 0.51656 -0.00257 0.00000 -0.09268 -0.09264 0.42392 D26 -2.83428 0.00208 0.00000 -0.04912 -0.04880 -2.88308 D27 -0.93249 0.00067 0.00000 -0.09931 -0.09942 -1.03192 D28 -2.76343 -0.00304 0.00000 -0.07960 -0.07972 -2.84316 D29 0.16891 0.00161 0.00000 -0.03605 -0.03589 0.13302 D30 2.07069 0.00020 0.00000 -0.08623 -0.08651 1.98419 D31 0.02954 0.00035 0.00000 -0.00536 -0.00540 0.02413 D32 -3.10405 0.00014 0.00000 -0.00831 -0.00826 -3.11231 D33 3.13418 0.00049 0.00000 0.00664 0.00653 3.14071 D34 0.00059 0.00028 0.00000 0.00369 0.00368 0.00426 D35 1.06874 -0.00920 0.00000 -0.07697 -0.07784 0.99089 D36 -3.04527 -0.00599 0.00000 -0.07692 -0.07634 -3.12161 D37 1.79261 -0.00229 0.00000 0.02110 0.02018 1.81279 D38 1.30831 -0.00326 0.00000 0.01084 0.01177 1.32007 Item Value Threshold Converged? Maximum Force 0.016148 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.340649 0.001800 NO RMS Displacement 0.106117 0.001200 NO Predicted change in Energy=-2.496738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718173 1.082130 -0.575863 2 6 0 -1.594029 1.524118 0.035771 3 6 0 -0.645120 0.600452 0.655518 4 6 0 -0.905003 -0.828895 0.505747 5 6 0 -2.141091 -1.239352 -0.151363 6 6 0 -3.012940 -0.333901 -0.654463 7 1 0 -3.428576 1.772235 -1.031251 8 1 0 -1.361947 2.586475 0.097127 9 1 0 -2.343837 -2.309689 -0.199373 10 1 0 -3.948248 -0.634251 -1.121247 11 6 0 0.515482 1.068784 1.214448 12 1 0 1.098402 0.498928 1.929614 13 1 0 0.742127 2.125950 1.263629 14 6 0 0.050096 -1.752516 0.840101 15 1 0 0.849048 -1.570001 1.548916 16 1 0 -0.013852 -2.788461 0.528065 17 16 0 1.985437 0.294936 -0.449674 18 8 0 1.501785 -1.074752 -0.470581 19 8 0 3.213821 0.807807 0.063910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353938 0.000000 3 C 2.458833 1.462078 0.000000 4 C 2.847715 2.496458 1.460480 0.000000 5 C 2.429507 2.823307 2.504768 1.458829 0.000000 6 C 1.448520 2.437615 2.862802 2.456522 1.353910 7 H 1.090090 2.136740 3.459175 3.936579 3.391383 8 H 2.134319 1.089142 2.184017 3.469945 3.912258 9 H 3.433119 3.913512 3.476406 2.181786 1.090427 10 H 2.180938 3.396997 3.948675 3.456347 2.138373 11 C 3.696203 2.458993 1.370670 2.474111 3.774959 12 H 4.602584 3.447730 2.161828 2.793590 4.224500 13 H 4.055486 2.706929 2.149744 3.466776 4.651925 14 C 4.207551 3.753188 2.460458 1.370067 2.459194 15 H 4.926819 4.222772 2.782367 2.171206 3.455605 16 H 4.849070 4.619269 3.449561 2.152800 2.717813 17 S 4.770697 3.815642 2.869603 3.245069 4.412626 18 O 4.740387 4.073645 2.946796 2.608887 3.660538 19 O 5.972697 4.860999 3.909529 4.454068 5.736923 6 7 8 9 10 6 C 0.000000 7 H 2.179572 0.000000 8 H 3.437915 2.491421 0.000000 9 H 2.135074 4.304739 5.002444 0.000000 10 H 1.087611 2.463601 4.306560 2.496212 0.000000 11 C 4.232035 4.592777 2.660175 4.646362 5.317959 12 H 4.926885 5.557118 3.710685 4.926452 6.005042 13 H 4.881647 4.773505 2.449477 5.598076 5.941882 14 C 3.691663 5.294052 4.623064 2.668682 4.591749 15 H 4.614951 6.010480 4.926711 3.714589 5.569510 16 H 4.051884 5.906924 5.558147 2.487413 4.779155 17 S 5.041939 5.642002 4.093302 5.058591 6.043428 18 O 4.578800 5.720852 4.682717 4.048140 5.506384 19 O 6.371194 6.800804 4.909421 6.377748 7.401308 11 12 13 14 15 11 C 0.000000 12 H 1.084433 0.000000 13 H 1.082306 1.793786 0.000000 14 C 2.883827 2.712008 3.962422 0.000000 15 H 2.680732 2.118390 3.708488 1.083538 0.000000 16 H 3.953436 3.742776 5.026330 1.083807 1.808695 17 S 2.351364 2.547441 2.798901 3.098568 2.960361 18 O 2.899460 2.898297 3.718745 2.069941 2.179383 19 O 2.944975 2.837473 3.047310 4.143294 3.667611 16 17 18 19 16 H 0.000000 17 S 3.802692 0.000000 18 O 2.496247 1.452722 0.000000 19 O 4.854529 1.426791 2.600149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677258 -1.178521 -0.462367 2 6 0 1.504812 -1.558557 0.098070 3 6 0 0.568694 -0.582163 0.653058 4 6 0 0.900328 0.831159 0.493240 5 6 0 2.185325 1.173873 -0.106351 6 6 0 3.039502 0.221289 -0.549110 7 1 0 3.377716 -1.907941 -0.869309 8 1 0 1.222011 -2.608213 0.164971 9 1 0 2.438546 2.233054 -0.161561 10 1 0 4.009819 0.470963 -0.972247 11 6 0 -0.638663 -0.987884 1.159434 12 1 0 -1.230487 -0.379358 1.834293 13 1 0 -0.915189 -2.032825 1.214371 14 6 0 -0.027571 1.802423 0.762932 15 1 0 -0.868715 1.668933 1.432792 16 1 0 0.098931 2.828459 0.437535 17 16 0 -1.986203 -0.180878 -0.590363 18 8 0 -1.440521 1.165333 -0.609054 19 8 0 -3.260916 -0.628925 -0.132005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0245953 0.6913288 0.5921311 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4429398655 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001241 0.002393 -0.000467 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.339081232175E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9999 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 0.000147827 -0.000281944 -0.000570307 2 6 0.000175580 -0.000177554 0.000414699 3 6 -0.001143143 -0.000517134 -0.000489272 4 6 -0.000647660 0.001122251 0.000354001 5 6 0.000445664 0.000063788 -0.000075622 6 6 -0.000309296 0.000280390 0.000401578 7 1 -0.000216019 0.000044960 0.000332300 8 1 -0.000256805 0.000063304 0.000439429 9 1 0.000327404 -0.000065216 -0.000629132 10 1 0.000139941 -0.000023704 -0.000304388 11 6 0.000789121 0.000237299 -0.001097023 12 1 0.000034310 0.000031458 0.000188314 13 1 -0.000011385 0.000131643 0.000142989 14 6 -0.000229000 -0.000763243 0.001463045 15 1 0.000334062 0.000071973 0.000226640 16 1 -0.000315451 0.000043373 -0.000060770 17 16 -0.000058522 0.000446434 -0.000067397 18 8 0.000257109 -0.000811717 -0.000910139 19 8 0.000536264 0.000103638 0.000241058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463045 RMS 0.000477359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001676738 RMS 0.000468709 Search for a saddle point. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 10 18 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03144 0.00356 0.00583 0.00734 0.01064 Eigenvalues --- 0.01228 0.01811 0.01941 0.02108 0.02234 Eigenvalues --- 0.02282 0.02617 0.02829 0.02931 0.03053 Eigenvalues --- 0.03536 0.05316 0.06434 0.07650 0.08263 Eigenvalues --- 0.08923 0.10365 0.10562 0.10936 0.11120 Eigenvalues --- 0.11151 0.11227 0.14652 0.14705 0.15475 Eigenvalues --- 0.16550 0.18418 0.25237 0.26223 0.26354 Eigenvalues --- 0.26749 0.27374 0.27570 0.27818 0.28036 Eigenvalues --- 0.34277 0.38144 0.39283 0.42741 0.44296 Eigenvalues --- 0.50674 0.57921 0.65611 0.71463 0.72563 Eigenvalues --- 0.77769 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D28 D17 1 -0.71295 -0.32166 0.30014 0.25501 -0.24945 R18 A27 R19 D18 D26 1 -0.17214 -0.14842 0.11574 0.10314 0.10269 RFO step: Lambda0=4.270108777D-06 Lambda=-1.12224861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10698200 RMS(Int)= 0.00327028 Iteration 2 RMS(Cart)= 0.00569383 RMS(Int)= 0.00058328 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00058325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 0.00001 0.00000 0.00129 0.00169 2.56026 R2 2.73731 -0.00038 0.00000 -0.00303 -0.00243 2.73487 R3 2.05997 0.00003 0.00000 0.00027 0.00027 2.06024 R4 2.76293 -0.00025 0.00000 -0.00401 -0.00419 2.75874 R5 2.05818 0.00003 0.00000 0.00042 0.00042 2.05860 R6 2.75991 -0.00023 0.00000 -0.00721 -0.00781 2.75210 R7 2.59019 0.00051 0.00000 0.00491 0.00491 2.59510 R8 2.75679 -0.00009 0.00000 -0.00046 -0.00085 2.75594 R9 2.58905 0.00120 0.00000 0.00400 0.00400 2.59305 R10 2.55852 0.00009 0.00000 0.00123 0.00144 2.55995 R11 2.06061 0.00003 0.00000 0.00079 0.00079 2.06140 R12 2.05529 0.00002 0.00000 0.00021 0.00021 2.05550 R13 2.04928 0.00013 0.00000 0.00178 0.00178 2.05106 R14 2.04526 0.00013 0.00000 0.00121 0.00121 2.04647 R15 2.04759 0.00043 0.00000 0.00221 0.00220 2.04979 R16 2.04810 -0.00001 0.00000 0.00018 0.00018 2.04828 R17 3.91162 0.00095 0.00000 0.02263 0.02264 3.93426 R18 4.11844 -0.00007 0.00000 0.06323 0.06323 4.18167 R19 2.74525 0.00068 0.00000 0.00681 0.00681 2.75205 R20 2.69624 0.00059 0.00000 0.00453 0.00453 2.70077 A1 2.10900 -0.00015 0.00000 -0.00078 -0.00137 2.10763 A2 2.12133 0.00007 0.00000 -0.00055 -0.00026 2.12107 A3 2.05284 0.00008 0.00000 0.00134 0.00163 2.05447 A4 2.12247 0.00011 0.00000 0.00044 -0.00095 2.12153 A5 2.11857 -0.00006 0.00000 -0.00081 -0.00014 2.11843 A6 2.04209 -0.00005 0.00000 0.00028 0.00095 2.04304 A7 2.04803 0.00024 0.00000 0.00786 0.00541 2.05344 A8 2.10196 -0.00053 0.00000 0.00010 0.00128 2.10325 A9 2.12573 0.00030 0.00000 -0.00653 -0.00533 2.12040 A10 2.06273 -0.00039 0.00000 -0.00006 -0.00268 2.06005 A11 2.10679 0.00166 0.00000 0.00990 0.01121 2.11800 A12 2.10706 -0.00127 0.00000 -0.01042 -0.00912 2.09794 A13 2.12332 0.00031 0.00000 0.00241 0.00058 2.12390 A14 2.04154 -0.00014 0.00000 0.00078 0.00159 2.04314 A15 2.11806 -0.00016 0.00000 -0.00274 -0.00192 2.11614 A16 2.09736 -0.00007 0.00000 0.00037 -0.00045 2.09691 A17 2.05810 0.00004 0.00000 0.00094 0.00130 2.05940 A18 2.12771 0.00003 0.00000 -0.00124 -0.00089 2.12683 A19 2.14662 0.00004 0.00000 0.00245 0.00234 2.14896 A20 2.12891 -0.00002 0.00000 -0.00419 -0.00430 2.12461 A21 1.95061 -0.00008 0.00000 -0.00734 -0.00746 1.94315 A22 2.16532 0.00036 0.00000 -0.00059 -0.00060 2.16472 A23 2.13291 -0.00074 0.00000 -0.00954 -0.00960 2.12331 A24 1.68468 0.00168 0.00000 0.00723 0.00716 1.69184 A25 1.97453 0.00032 0.00000 0.01102 0.01108 1.98560 A26 1.74371 -0.00079 0.00000 -0.03430 -0.03440 1.70931 A27 2.25328 -0.00031 0.00000 -0.01250 -0.01250 2.24078 A28 2.13305 0.00026 0.00000 -0.02237 -0.02245 2.11060 A29 1.87615 -0.00004 0.00000 -0.02077 -0.02070 1.85545 D1 -0.01526 0.00002 0.00000 -0.02150 -0.02164 -0.03689 D2 3.13801 0.00004 0.00000 -0.01156 -0.01167 3.12634 D3 3.13370 -0.00004 0.00000 -0.02330 -0.02339 3.11031 D4 0.00379 -0.00002 0.00000 -0.01336 -0.01343 -0.00964 D5 -0.03692 0.00028 0.00000 0.05797 0.05788 0.02096 D6 3.09972 0.00027 0.00000 0.07364 0.07364 -3.10983 D7 3.09759 0.00033 0.00000 0.05970 0.05957 -3.12603 D8 -0.04896 0.00033 0.00000 0.07537 0.07532 0.02637 D9 0.07623 -0.00048 0.00000 -0.08317 -0.08331 -0.00708 D10 3.08920 -0.00040 0.00000 -0.07135 -0.07135 3.01785 D11 -3.07656 -0.00050 0.00000 -0.09270 -0.09286 3.11376 D12 -0.06359 -0.00042 0.00000 -0.08087 -0.08091 -0.14449 D13 -0.08588 0.00069 0.00000 0.15016 0.15013 0.06424 D14 2.93334 0.00066 0.00000 0.14406 0.14412 3.07746 D15 -3.09698 0.00067 0.00000 0.13763 0.13751 -2.95947 D16 -0.07776 0.00064 0.00000 0.13152 0.13151 0.05375 D17 2.81332 -0.00014 0.00000 -0.06354 -0.06342 2.74991 D18 0.05771 0.00007 0.00000 -0.03242 -0.03233 0.02538 D19 -0.46273 -0.00007 0.00000 -0.05008 -0.05016 -0.51289 D20 3.06484 0.00015 0.00000 -0.01895 -0.01908 3.04576 D21 0.03833 -0.00044 0.00000 -0.12079 -0.12059 -0.08226 D22 -3.07929 -0.00052 0.00000 -0.14186 -0.14174 3.06215 D23 -2.98087 -0.00062 0.00000 -0.11617 -0.11614 -3.09701 D24 0.18469 -0.00071 0.00000 -0.13724 -0.13730 0.04739 D25 0.42392 0.00001 0.00000 -0.03496 -0.03488 0.38904 D26 -2.88308 -0.00043 0.00000 -0.02694 -0.02689 -2.90998 D27 -1.03192 -0.00046 0.00000 -0.06665 -0.06655 -1.09847 D28 -2.84316 0.00005 0.00000 -0.04045 -0.04052 -2.88367 D29 0.13302 -0.00039 0.00000 -0.03242 -0.03253 0.10049 D30 1.98419 -0.00043 0.00000 -0.07214 -0.07219 1.91200 D31 0.02413 -0.00005 0.00000 0.01588 0.01591 0.04004 D32 -3.11231 -0.00005 0.00000 -0.00043 -0.00048 -3.11279 D33 3.14071 0.00004 0.00000 0.03793 0.03799 -3.10449 D34 0.00426 0.00004 0.00000 0.02161 0.02161 0.02587 D35 0.99089 0.00072 0.00000 0.01063 0.01060 1.00149 D36 -3.12161 0.00023 0.00000 -0.00612 -0.00601 -3.12762 D37 1.81279 -0.00003 0.00000 0.00156 0.00170 1.81449 D38 1.32007 0.00003 0.00000 0.01345 0.01331 1.33338 Item Value Threshold Converged? Maximum Force 0.001677 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.359037 0.001800 NO RMS Displacement 0.108566 0.001200 NO Predicted change in Energy=-6.849613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782328 1.086499 -0.506047 2 6 0 -1.661232 1.542124 0.103152 3 6 0 -0.655893 0.627537 0.636090 4 6 0 -0.901833 -0.801370 0.499406 5 6 0 -2.091104 -1.225409 -0.230458 6 6 0 -3.000193 -0.332368 -0.689985 7 1 0 -3.546507 1.769219 -0.878245 8 1 0 -1.480377 2.608331 0.234320 9 1 0 -2.220153 -2.296874 -0.389368 10 1 0 -3.901299 -0.647164 -1.211572 11 6 0 0.537092 1.107171 1.118378 12 1 0 1.153895 0.560869 1.824883 13 1 0 0.757782 2.167171 1.140080 14 6 0 0.025600 -1.727515 0.905613 15 1 0 0.801609 -1.528988 1.637031 16 1 0 -0.049539 -2.770581 0.620629 17 16 0 2.045932 0.187516 -0.444507 18 8 0 1.531113 -1.174587 -0.421829 19 8 0 3.280821 0.678414 0.081461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354833 0.000000 3 C 2.457000 1.459863 0.000000 4 C 2.848025 2.495128 1.456346 0.000000 5 C 2.428715 2.820518 2.498829 1.458381 0.000000 6 C 1.447233 2.436309 2.859308 2.457179 1.354670 7 H 1.090233 2.137516 3.457210 3.937023 3.391994 8 H 2.135226 1.089363 2.182827 3.468579 3.909803 9 H 3.431745 3.910611 3.471406 2.182756 1.090846 10 H 2.180699 3.396966 3.946059 3.456591 2.138635 11 C 3.695637 2.460182 1.373267 2.469040 3.764001 12 H 4.604712 3.442697 2.166334 2.799750 4.236181 13 H 4.050921 2.705094 2.150105 3.460783 4.637253 14 C 4.218521 3.765619 2.466445 1.372181 2.454221 15 H 4.927287 4.224938 2.788691 2.173783 3.456510 16 H 4.859486 4.633007 3.451827 2.149161 2.698128 17 S 4.911624 3.984715 2.942986 3.249336 4.376898 18 O 4.870870 4.224593 3.024870 2.628153 3.627625 19 O 6.105201 5.017007 3.975918 4.456348 5.707838 6 7 8 9 10 6 C 0.000000 7 H 2.179580 0.000000 8 H 3.436843 2.492148 0.000000 9 H 2.134975 4.304803 4.999729 0.000000 10 H 1.087723 2.464932 4.306938 2.494758 0.000000 11 C 4.225498 4.593538 2.665561 4.632842 5.310901 12 H 4.937498 5.555249 3.696130 4.945079 6.019500 13 H 4.870237 4.770629 2.454461 5.579875 5.929400 14 C 3.694292 5.307471 4.638767 2.654157 4.590225 15 H 4.615258 6.009234 4.928738 3.718466 5.568617 16 H 4.045856 5.923275 5.579357 2.440504 4.764653 17 S 5.078771 5.827974 4.330820 4.937076 6.054307 18 O 4.616706 5.886980 4.879556 3.915684 5.514795 19 O 6.408428 6.980208 5.139742 6.271742 7.417004 11 12 13 14 15 11 C 0.000000 12 H 1.085376 0.000000 13 H 1.082947 1.790549 0.000000 14 C 2.888311 2.711975 3.969842 0.000000 15 H 2.699686 2.127650 3.729674 1.084701 0.000000 16 H 3.953334 3.741261 5.030207 1.083904 1.816336 17 S 2.359019 2.466831 2.844165 3.093850 2.971115 18 O 2.926898 2.863881 3.768945 2.081922 2.212844 19 O 2.964301 2.752664 3.114932 4.130883 3.665913 16 17 18 19 16 H 0.000000 17 S 3.778340 0.000000 18 O 2.476363 1.456323 0.000000 19 O 4.824683 1.429187 2.597767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795746 -1.084992 -0.439974 2 6 0 1.643235 -1.547488 0.101678 3 6 0 0.617451 -0.639143 0.605538 4 6 0 0.877526 0.790948 0.515287 5 6 0 2.103979 1.224259 -0.144206 6 6 0 3.030086 0.336355 -0.579043 7 1 0 3.573891 -1.763744 -0.789823 8 1 0 1.450373 -2.615281 0.198287 9 1 0 2.246512 2.298298 -0.270967 10 1 0 3.957762 0.657440 -1.047513 11 6 0 -0.600655 -1.122191 1.016325 12 1 0 -1.249017 -0.588629 1.704060 13 1 0 -0.827805 -2.180948 1.001800 14 6 0 -0.064065 1.713319 0.896760 15 1 0 -0.876651 1.502724 1.583731 16 1 0 0.030765 2.762279 0.640759 17 16 0 -2.024704 -0.156267 -0.597380 18 8 0 -1.504397 1.201545 -0.516722 19 8 0 -3.286901 -0.651329 -0.145333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0432189 0.6762618 0.5789101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5699918231 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.026777 -0.001798 -0.012402 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.331265708405E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9999 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 0.000358721 0.000806036 0.000407179 2 6 -0.000945969 0.000443983 -0.000782611 3 6 0.004059271 0.001638254 0.000589670 4 6 0.001552723 -0.002994352 -0.000052612 5 6 -0.000860945 -0.000064021 -0.000732764 6 6 0.000408483 -0.000806581 -0.000258001 7 1 0.000114918 -0.000051732 -0.000107873 8 1 -0.000033790 -0.000078471 0.000061746 9 1 -0.000378878 0.000006246 0.000738169 10 1 0.000032482 0.000028799 0.000011491 11 6 -0.000576302 -0.000925927 0.001428202 12 1 -0.000867591 0.000079126 0.000872331 13 1 0.000105123 -0.000417664 -0.000747392 14 6 -0.000825362 0.001339686 -0.000948787 15 1 -0.000619430 -0.000242522 -0.000437626 16 1 0.000497691 -0.000196914 0.000498104 17 16 -0.000224549 -0.001182718 -0.001627051 18 8 -0.000295309 0.002955282 0.001287927 19 8 -0.001501286 -0.000336509 -0.000200104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059271 RMS 0.001055101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006883117 RMS 0.001482773 Search for a saddle point. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 21 22 23 24 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 --- -0.03339 0.00279 0.00540 0.00724 0.01051 Eigenvalues --- 0.01220 0.01791 0.01937 0.02158 0.02246 Eigenvalues --- 0.02282 0.02638 0.02816 0.02924 0.03052 Eigenvalues --- 0.03559 0.05570 0.06931 0.07852 0.08486 Eigenvalues --- 0.08912 0.10390 0.10585 0.10936 0.11148 Eigenvalues --- 0.11177 0.11863 0.14672 0.14787 0.15905 Eigenvalues --- 0.16712 0.19084 0.25277 0.26227 0.26362 Eigenvalues --- 0.26757 0.27374 0.27572 0.27821 0.28036 Eigenvalues --- 0.34380 0.38158 0.39301 0.42755 0.44197 Eigenvalues --- 0.50684 0.57869 0.65626 0.71470 0.72600 Eigenvalues --- 0.77973 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D17 D28 1 -0.70338 -0.34085 0.29150 -0.27591 0.23582 A27 R18 R19 D26 D35 1 -0.15142 -0.12491 0.11431 0.10547 0.10476 RFO step: Lambda0=1.361151374D-05 Lambda=-8.84537894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05212336 RMS(Int)= 0.00058232 Iteration 2 RMS(Cart)= 0.00095448 RMS(Int)= 0.00004503 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00004503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56026 0.00001 0.00000 -0.00111 -0.00109 2.55918 R2 2.73487 0.00122 0.00000 0.00175 0.00180 2.73667 R3 2.06024 -0.00008 0.00000 -0.00010 -0.00010 2.06014 R4 2.75874 0.00079 0.00000 0.00221 0.00219 2.76093 R5 2.05860 -0.00007 0.00000 -0.00023 -0.00023 2.05837 R6 2.75210 0.00077 0.00000 0.00628 0.00623 2.75833 R7 2.59510 -0.00106 0.00000 -0.00280 -0.00280 2.59230 R8 2.75594 0.00029 0.00000 0.00072 0.00070 2.75664 R9 2.59305 -0.00401 0.00000 -0.00381 -0.00381 2.58924 R10 2.55995 -0.00027 0.00000 -0.00098 -0.00096 2.55899 R11 2.06140 -0.00007 0.00000 -0.00041 -0.00041 2.06099 R12 2.05550 -0.00004 0.00000 -0.00011 -0.00011 2.05539 R13 2.05106 0.00003 0.00000 0.00013 0.00013 2.05119 R14 2.04647 -0.00040 0.00000 -0.00088 -0.00088 2.04560 R15 2.04979 -0.00158 0.00000 -0.00186 -0.00187 2.04792 R16 2.04828 0.00002 0.00000 -0.00016 -0.00016 2.04812 R17 3.93426 -0.00278 0.00000 -0.00688 -0.00687 3.92740 R18 4.18167 0.00232 0.00000 -0.00410 -0.00410 4.17757 R19 2.75205 -0.00200 0.00000 -0.00453 -0.00453 2.74752 R20 2.70077 -0.00149 0.00000 -0.00252 -0.00252 2.69825 A1 2.10763 0.00052 0.00000 0.00139 0.00135 2.10899 A2 2.12107 -0.00025 0.00000 -0.00012 -0.00010 2.12097 A3 2.05447 -0.00027 0.00000 -0.00128 -0.00126 2.05321 A4 2.12153 -0.00025 0.00000 0.00058 0.00048 2.12201 A5 2.11843 0.00013 0.00000 0.00013 0.00019 2.11861 A6 2.04304 0.00012 0.00000 -0.00074 -0.00069 2.04235 A7 2.05344 -0.00085 0.00000 -0.00237 -0.00255 2.05089 A8 2.10325 0.00187 0.00000 0.00188 0.00196 2.10521 A9 2.12040 -0.00097 0.00000 0.00072 0.00081 2.12121 A10 2.06005 0.00142 0.00000 0.00252 0.00233 2.06238 A11 2.11800 -0.00511 0.00000 -0.00830 -0.00821 2.10980 A12 2.09794 0.00361 0.00000 0.00564 0.00573 2.10367 A13 2.12390 -0.00098 0.00000 -0.00065 -0.00076 2.12314 A14 2.04314 0.00045 0.00000 -0.00074 -0.00068 2.04246 A15 2.11614 0.00053 0.00000 0.00138 0.00144 2.11758 A16 2.09691 0.00017 0.00000 0.00071 0.00067 2.09757 A17 2.05940 -0.00010 0.00000 -0.00106 -0.00103 2.05837 A18 2.12683 -0.00007 0.00000 0.00036 0.00038 2.12721 A19 2.14896 -0.00070 0.00000 -0.00425 -0.00425 2.14471 A20 2.12461 0.00012 0.00000 0.00232 0.00232 2.12693 A21 1.94315 0.00040 0.00000 0.00451 0.00451 1.94766 A22 2.16472 -0.00126 0.00000 -0.00084 -0.00089 2.16383 A23 2.12331 0.00258 0.00000 0.00798 0.00803 2.13133 A24 1.69184 -0.00688 0.00000 -0.02291 -0.02288 1.66896 A25 1.98560 -0.00100 0.00000 -0.00616 -0.00619 1.97942 A26 1.70931 0.00223 0.00000 0.01594 0.01600 1.72530 A27 2.24078 0.00028 0.00000 0.00549 0.00549 2.24627 A28 2.11060 -0.00016 0.00000 0.01779 0.01777 2.12837 A29 1.85545 0.00118 0.00000 0.02785 0.02786 1.88331 D1 -0.03689 0.00012 0.00000 -0.00031 -0.00034 -0.03723 D2 3.12634 0.00047 0.00000 0.00110 0.00107 3.12741 D3 3.11031 -0.00009 0.00000 -0.00065 -0.00068 3.10963 D4 -0.00964 0.00026 0.00000 0.00075 0.00073 -0.00891 D5 0.02096 -0.00031 0.00000 -0.01264 -0.01265 0.00831 D6 -3.10983 -0.00019 0.00000 -0.01445 -0.01444 -3.12427 D7 -3.12603 -0.00011 0.00000 -0.01230 -0.01233 -3.13836 D8 0.02637 0.00001 0.00000 -0.01411 -0.01412 0.01225 D9 -0.00708 0.00044 0.00000 0.02713 0.02711 0.02003 D10 3.01785 0.00086 0.00000 0.02926 0.02925 3.04710 D11 3.11376 0.00010 0.00000 0.02579 0.02577 3.13953 D12 -0.14449 0.00052 0.00000 0.02793 0.02791 -0.11658 D13 0.06424 -0.00072 0.00000 -0.04043 -0.04043 0.02381 D14 3.07746 -0.00107 0.00000 -0.04122 -0.04121 3.03625 D15 -2.95947 -0.00135 0.00000 -0.04266 -0.04267 -3.00215 D16 0.05375 -0.00169 0.00000 -0.04346 -0.04345 0.01030 D17 2.74991 -0.00125 0.00000 0.00656 0.00656 2.75646 D18 0.02538 -0.00082 0.00000 -0.00226 -0.00226 0.02312 D19 -0.51289 -0.00079 0.00000 0.00857 0.00857 -0.50432 D20 3.04576 -0.00036 0.00000 -0.00025 -0.00025 3.04552 D21 -0.08226 0.00057 0.00000 0.02929 0.02931 -0.05295 D22 3.06215 0.00035 0.00000 0.03128 0.03129 3.09344 D23 -3.09701 0.00158 0.00000 0.03114 0.03115 -3.06586 D24 0.04739 0.00135 0.00000 0.03313 0.03314 0.08053 D25 0.38904 -0.00154 0.00000 -0.00166 -0.00166 0.38739 D26 -2.90998 0.00094 0.00000 0.00583 0.00585 -2.90413 D27 -1.09847 -0.00023 0.00000 0.01205 0.01203 -1.08644 D28 -2.88367 -0.00207 0.00000 -0.00273 -0.00273 -2.88641 D29 0.10049 0.00041 0.00000 0.00476 0.00477 0.10526 D30 1.91200 -0.00077 0.00000 0.01098 0.01095 1.92295 D31 0.04004 -0.00008 0.00000 -0.00249 -0.00248 0.03756 D32 -3.11279 -0.00021 0.00000 -0.00062 -0.00063 -3.11342 D33 -3.10449 0.00015 0.00000 -0.00457 -0.00456 -3.10904 D34 0.02587 0.00003 0.00000 -0.00270 -0.00270 0.02317 D35 1.00149 -0.00313 0.00000 -0.02950 -0.02942 0.97207 D36 -3.12762 -0.00163 0.00000 -0.02309 -0.02315 3.13242 D37 1.81449 -0.00032 0.00000 0.03244 0.03249 1.84699 D38 1.33338 -0.00060 0.00000 0.02098 0.02094 1.35432 Item Value Threshold Converged? Maximum Force 0.006883 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.172981 0.001800 NO RMS Displacement 0.052086 0.001200 NO Predicted change in Energy=-4.442970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745036 1.087597 -0.533844 2 6 0 -1.624967 1.535015 0.082009 3 6 0 -0.644762 0.613334 0.651477 4 6 0 -0.902618 -0.816452 0.510822 5 6 0 -2.099729 -1.232438 -0.211560 6 6 0 -2.989609 -0.331146 -0.690661 7 1 0 -3.490169 1.776359 -0.932440 8 1 0 -1.425659 2.600072 0.193256 9 1 0 -2.250182 -2.304282 -0.345691 10 1 0 -3.896313 -0.637870 -1.207206 11 6 0 0.534620 1.081875 1.172365 12 1 0 1.121707 0.525096 1.895909 13 1 0 0.767858 2.138605 1.198676 14 6 0 0.026953 -1.741181 0.908477 15 1 0 0.808568 -1.541689 1.632155 16 1 0 -0.039904 -2.784714 0.623453 17 16 0 1.977073 0.234123 -0.479356 18 8 0 1.499171 -1.138083 -0.428731 19 8 0 3.216381 0.765775 -0.010077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.457857 1.461024 0.000000 4 C 2.848022 2.497011 1.459644 0.000000 5 C 2.429578 2.823186 2.503724 1.458750 0.000000 6 C 1.448185 2.437586 2.862111 2.456544 1.354161 7 H 1.090181 2.136898 3.458000 3.937143 3.392028 8 H 2.134716 1.089241 2.183322 3.470887 3.912337 9 H 3.432946 3.913313 3.476233 2.182471 1.090631 10 H 2.180847 3.397429 3.948772 3.456258 2.138349 11 C 3.696934 2.461305 1.371786 2.471222 3.769759 12 H 4.601284 3.443020 2.162594 2.795731 4.231785 13 H 4.055450 2.708667 2.149739 3.463524 4.644971 14 C 4.214996 3.761030 2.461908 1.370166 2.456842 15 H 4.922682 4.217955 2.778132 2.170603 3.457327 16 H 4.863318 4.633102 3.451574 2.151979 2.711030 17 S 4.798926 3.870676 2.880382 3.221301 4.340833 18 O 4.793537 4.143253 2.971659 2.599000 3.606681 19 O 5.993029 4.902944 3.920372 4.443077 5.682823 6 7 8 9 10 6 C 0.000000 7 H 2.179587 0.000000 8 H 3.437919 2.491565 0.000000 9 H 2.135186 4.305052 5.002298 0.000000 10 H 1.087663 2.463525 4.306936 2.495773 0.000000 11 C 4.229383 4.594718 2.665758 4.639577 5.315360 12 H 4.932182 5.552893 3.700490 4.939614 6.013514 13 H 4.877276 4.775319 2.456693 5.588639 5.937304 14 C 3.693925 5.303980 4.633368 2.659955 4.591886 15 H 4.613787 6.005475 4.921014 3.721475 5.569090 16 H 4.055569 5.926931 5.576854 2.460769 4.778299 17 S 5.003209 5.698641 4.198655 4.932652 5.982207 18 O 4.568249 5.800105 4.786993 3.927413 5.474257 19 O 6.338828 6.844695 4.995450 6.278630 7.348044 11 12 13 14 15 11 C 0.000000 12 H 1.085445 0.000000 13 H 1.082484 1.792974 0.000000 14 C 2.880453 2.703613 3.960543 0.000000 15 H 2.677600 2.106946 3.705958 1.083711 0.000000 16 H 3.947390 3.731398 5.022194 1.083821 1.811766 17 S 2.351071 2.541299 2.811591 3.103366 2.996229 18 O 2.902082 2.883157 3.730946 2.078288 2.210674 19 O 2.947869 2.842247 3.056306 4.159450 3.717375 16 17 18 19 16 H 0.000000 17 S 3.794438 0.000000 18 O 2.487416 1.453926 0.000000 19 O 4.859086 1.427852 2.597836 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720122 -1.139869 -0.442901 2 6 0 1.562728 -1.555188 0.124518 3 6 0 0.581939 -0.605675 0.645159 4 6 0 0.882119 0.816282 0.509178 5 6 0 2.120393 1.197597 -0.161068 6 6 0 3.007474 0.271287 -0.595566 7 1 0 3.464475 -1.849586 -0.804472 8 1 0 1.331614 -2.614193 0.231953 9 1 0 2.303908 2.264480 -0.293579 10 1 0 3.943782 0.551938 -1.072613 11 6 0 -0.631001 -1.041186 1.115163 12 1 0 -1.235338 -0.465440 1.809054 13 1 0 -0.892009 -2.091521 1.136193 14 6 0 -0.040379 1.766533 0.860425 15 1 0 -0.858250 1.591168 1.549457 16 1 0 0.065642 2.806315 0.573580 17 16 0 -1.976471 -0.167270 -0.603417 18 8 0 -1.466513 1.192727 -0.538207 19 8 0 -3.248569 -0.664669 -0.187336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048486 0.6926808 0.5932187 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3472940877 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.015383 0.001492 0.006131 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.366963514756E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 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 -0.000058926 -0.000079164 -0.000011563 2 6 0.000099900 -0.000018687 0.000013106 3 6 -0.000404378 -0.000130281 0.000376153 4 6 -0.000393024 0.000156562 0.000088852 5 6 0.000196740 0.000082809 -0.000185245 6 6 0.000121372 0.000099486 -0.000227760 7 1 0.000054760 -0.000008330 -0.000103492 8 1 -0.000077704 -0.000006567 0.000158074 9 1 -0.000287863 -0.000017268 0.000519710 10 1 0.000026276 0.000009563 -0.000040421 11 6 -0.000310815 0.000160721 0.000054330 12 1 0.000430132 -0.000062988 -0.000844105 13 1 -0.000007834 0.000056430 0.000024286 14 6 0.000247856 -0.000212869 -0.000481143 15 1 0.000087306 -0.000048184 0.000100675 16 1 -0.000049471 -0.000029511 0.000157376 17 16 0.000511050 -0.000144087 0.000523535 18 8 -0.000039184 0.000110666 -0.000184922 19 8 -0.000146192 0.000081701 0.000062554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844105 RMS 0.000234679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000947699 RMS 0.000337809 Search for a saddle point. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 13 17 18 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03590 0.00148 0.00561 0.00852 0.01047 Eigenvalues --- 0.01226 0.01763 0.01913 0.01947 0.02236 Eigenvalues --- 0.02295 0.02646 0.02805 0.02899 0.03052 Eigenvalues --- 0.03549 0.05663 0.07008 0.07879 0.08571 Eigenvalues --- 0.08948 0.10394 0.10604 0.10936 0.11148 Eigenvalues --- 0.11178 0.12943 0.14675 0.14804 0.16141 Eigenvalues --- 0.17136 0.19530 0.25318 0.26229 0.26366 Eigenvalues --- 0.26792 0.27376 0.27577 0.27862 0.28037 Eigenvalues --- 0.34664 0.38171 0.39306 0.42801 0.44484 Eigenvalues --- 0.50723 0.58083 0.65630 0.71482 0.72791 Eigenvalues --- 0.78155 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D17 D28 1 -0.70972 -0.32177 0.30147 -0.24722 0.24360 A27 R18 R19 D15 D26 1 -0.15025 -0.13943 0.11431 0.10619 0.10600 RFO step: Lambda0=1.157263922D-06 Lambda=-1.36012163D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02604782 RMS(Int)= 0.00024751 Iteration 2 RMS(Cart)= 0.00046814 RMS(Int)= 0.00003829 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00005 0.00000 -0.00003 0.00000 2.55918 R2 2.73667 -0.00017 0.00000 -0.00060 -0.00057 2.73610 R3 2.06014 0.00000 0.00000 -0.00007 -0.00007 2.06008 R4 2.76093 -0.00007 0.00000 0.00034 0.00035 2.76128 R5 2.05837 0.00000 0.00000 -0.00001 -0.00001 2.05836 R6 2.75833 0.00001 0.00000 -0.00112 -0.00114 2.75718 R7 2.59230 -0.00014 0.00000 0.00036 0.00036 2.59266 R8 2.75664 -0.00001 0.00000 -0.00006 -0.00009 2.75655 R9 2.58924 0.00063 0.00000 0.00139 0.00139 2.59063 R10 2.55899 0.00003 0.00000 0.00006 0.00006 2.55905 R11 2.06099 -0.00001 0.00000 -0.00005 -0.00005 2.06095 R12 2.05539 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R13 2.05119 -0.00030 0.00000 -0.00142 -0.00142 2.04978 R14 2.04560 0.00005 0.00000 0.00051 0.00051 2.04611 R15 2.04792 0.00028 0.00000 0.00055 0.00055 2.04847 R16 2.04812 -0.00001 0.00000 0.00003 0.00003 2.04815 R17 3.92740 0.00063 0.00000 -0.00173 -0.00173 3.92567 R18 4.17757 -0.00068 0.00000 -0.02757 -0.02758 4.14999 R19 2.74752 0.00004 0.00000 -0.00010 -0.00010 2.74742 R20 2.69825 -0.00008 0.00000 -0.00083 -0.00083 2.69742 A1 2.10899 -0.00009 0.00000 -0.00039 -0.00042 2.10857 A2 2.12097 0.00005 0.00000 0.00020 0.00021 2.12118 A3 2.05321 0.00003 0.00000 0.00020 0.00021 2.05343 A4 2.12201 0.00004 0.00000 0.00062 0.00055 2.12256 A5 2.11861 0.00000 0.00000 -0.00032 -0.00029 2.11832 A6 2.04235 -0.00003 0.00000 -0.00018 -0.00016 2.04219 A7 2.05089 0.00016 0.00000 0.00019 0.00006 2.05095 A8 2.10521 -0.00045 0.00000 -0.00369 -0.00364 2.10157 A9 2.12121 0.00025 0.00000 0.00239 0.00243 2.12364 A10 2.06238 -0.00029 0.00000 -0.00010 -0.00025 2.06213 A11 2.10980 0.00064 0.00000 0.00130 0.00138 2.11118 A12 2.10367 -0.00033 0.00000 -0.00099 -0.00092 2.10276 A13 2.12314 0.00017 0.00000 0.00115 0.00102 2.12416 A14 2.04246 -0.00010 0.00000 -0.00065 -0.00061 2.04185 A15 2.11758 -0.00007 0.00000 -0.00055 -0.00051 2.11707 A16 2.09757 0.00001 0.00000 -0.00005 -0.00012 2.09745 A17 2.05837 -0.00001 0.00000 0.00011 0.00014 2.05850 A18 2.12721 0.00000 0.00000 0.00000 0.00003 2.12724 A19 2.14471 0.00040 0.00000 0.00257 0.00257 2.14728 A20 2.12693 -0.00008 0.00000 -0.00115 -0.00115 2.12578 A21 1.94766 -0.00007 0.00000 0.00037 0.00036 1.94802 A22 2.16383 0.00028 0.00000 0.00096 0.00096 2.16480 A23 2.13133 -0.00035 0.00000 -0.00123 -0.00133 2.13001 A24 1.66896 0.00095 0.00000 0.01566 0.01563 1.68459 A25 1.97942 0.00000 0.00000 -0.00152 -0.00152 1.97790 A26 1.72530 0.00022 0.00000 0.00955 0.00953 1.73483 A27 2.24627 0.00026 0.00000 0.00562 0.00562 2.25189 A28 2.12837 -0.00034 0.00000 -0.00081 -0.00082 2.12755 A29 1.88331 -0.00053 0.00000 0.00011 0.00013 1.88344 D1 -0.03723 0.00011 0.00000 0.01222 0.01223 -0.02500 D2 3.12741 -0.00009 0.00000 0.00574 0.00576 3.13317 D3 3.10963 0.00017 0.00000 0.01042 0.01042 3.12006 D4 -0.00891 -0.00003 0.00000 0.00394 0.00395 -0.00496 D5 0.00831 0.00010 0.00000 -0.01161 -0.01161 -0.00330 D6 -3.12427 -0.00006 0.00000 -0.01973 -0.01974 3.13918 D7 -3.13836 0.00004 0.00000 -0.00988 -0.00987 3.13495 D8 0.01225 -0.00011 0.00000 -0.01800 -0.01800 -0.00575 D9 0.02003 -0.00023 0.00000 0.01073 0.01074 0.03076 D10 3.04710 -0.00058 0.00000 0.00021 0.00024 3.04734 D11 3.13953 -0.00005 0.00000 0.01694 0.01694 -3.12672 D12 -0.11658 -0.00039 0.00000 0.00642 0.00644 -0.11014 D13 0.02381 0.00016 0.00000 -0.03338 -0.03337 -0.00956 D14 3.03625 0.00022 0.00000 -0.03155 -0.03154 3.00471 D15 -3.00215 0.00056 0.00000 -0.02232 -0.02230 -3.02445 D16 0.01030 0.00062 0.00000 -0.02049 -0.02047 -0.01018 D17 2.75646 0.00095 0.00000 0.02241 0.02241 2.77888 D18 0.02312 0.00020 0.00000 0.01683 0.01684 0.03995 D19 -0.50432 0.00058 0.00000 0.01129 0.01128 -0.49304 D20 3.04552 -0.00017 0.00000 0.00571 0.00571 3.05122 D21 -0.05295 0.00003 0.00000 0.03525 0.03526 -0.01769 D22 3.09344 0.00027 0.00000 0.04595 0.04595 3.13940 D23 -3.06586 -0.00010 0.00000 0.03325 0.03326 -3.03260 D24 0.08053 0.00014 0.00000 0.04395 0.04396 0.12449 D25 0.38739 0.00057 0.00000 0.02219 0.02220 0.40958 D26 -2.90413 -0.00004 0.00000 0.00655 0.00656 -2.89757 D27 -1.08644 0.00077 0.00000 0.02830 0.02831 -1.05813 D28 -2.88641 0.00064 0.00000 0.02413 0.02413 -2.86228 D29 0.10526 0.00003 0.00000 0.00849 0.00849 0.11375 D30 1.92295 0.00084 0.00000 0.03025 0.03024 1.95319 D31 0.03756 -0.00016 0.00000 -0.01278 -0.01279 0.02477 D32 -3.11342 0.00000 0.00000 -0.00433 -0.00434 -3.11775 D33 -3.10904 -0.00041 0.00000 -0.02395 -0.02394 -3.13299 D34 0.02317 -0.00025 0.00000 -0.01549 -0.01549 0.00768 D35 0.97207 0.00057 0.00000 -0.00689 -0.00699 0.96508 D36 3.13242 0.00050 0.00000 -0.00207 -0.00197 3.13045 D37 1.84699 -0.00017 0.00000 0.00544 0.00542 1.85241 D38 1.35432 -0.00010 0.00000 0.00144 0.00145 1.35577 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.107224 0.001800 NO RMS Displacement 0.025974 0.001200 NO Predicted change in Energy=-6.856917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740586 1.086506 -0.546048 2 6 0 -1.620282 1.531487 0.071142 3 6 0 -0.647218 0.608447 0.651030 4 6 0 -0.905132 -0.820434 0.507603 5 6 0 -2.117066 -1.234329 -0.190765 6 6 0 -2.999740 -0.331633 -0.680525 7 1 0 -3.475475 1.776688 -0.960783 8 1 0 -1.412433 2.596080 0.170501 9 1 0 -2.289992 -2.306653 -0.288950 10 1 0 -3.915003 -0.637141 -1.182473 11 6 0 0.531389 1.079023 1.172341 12 1 0 1.126380 0.520764 1.887111 13 1 0 0.759105 2.137089 1.203938 14 6 0 0.033327 -1.747454 0.880837 15 1 0 0.817969 -1.558922 1.604618 16 1 0 -0.036758 -2.787797 0.585081 17 16 0 1.992285 0.252825 -0.454299 18 8 0 1.517933 -1.121283 -0.430398 19 8 0 3.224680 0.786733 0.029070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458399 1.461207 0.000000 4 C 2.848770 2.496692 1.459039 0.000000 5 C 2.429254 2.822255 2.502977 1.458702 0.000000 6 C 1.447882 2.437032 2.862019 2.457226 1.354193 7 H 1.090147 2.136992 3.458579 3.938003 3.391817 8 H 2.134536 1.089235 2.183380 3.470384 3.911400 9 H 3.432588 3.912735 3.475640 2.182012 1.090607 10 H 2.180654 3.397094 3.948626 3.456773 2.138386 11 C 3.695773 2.459075 1.371977 2.472531 3.771468 12 H 4.603667 3.444337 2.163616 2.798017 4.232950 13 H 4.051420 2.703971 2.149464 3.464319 4.645859 14 C 4.214489 3.760516 2.462970 1.370903 2.456791 15 H 4.928180 4.224599 2.784527 2.172069 3.455892 16 H 4.858020 4.629027 3.451302 2.151881 2.709775 17 S 4.806611 3.868036 2.883608 3.236072 4.378110 18 O 4.798196 4.139700 2.974782 2.615645 3.644643 19 O 6.000419 4.902049 3.925585 4.457278 5.715529 6 7 8 9 10 6 C 0.000000 7 H 2.179423 0.000000 8 H 3.437338 2.491455 0.000000 9 H 2.134895 4.304696 5.001799 0.000000 10 H 1.087655 2.463515 4.306636 2.495258 0.000000 11 C 4.229887 4.592594 2.661502 4.643099 5.316087 12 H 4.933985 5.555620 3.701252 4.939749 6.014868 13 H 4.875931 4.769441 2.448314 5.592186 5.936210 14 C 3.693494 5.303097 4.632611 2.660623 4.591226 15 H 4.615520 6.011758 4.929039 3.715390 5.569433 16 H 4.051390 5.920219 5.572296 2.464243 4.773924 17 S 5.031211 5.698691 4.180111 4.991609 6.018167 18 O 4.592982 5.797729 4.771468 3.990664 5.506069 19 O 6.363779 6.844845 4.979615 6.331017 7.380402 11 12 13 14 15 11 C 0.000000 12 H 1.084695 0.000000 13 H 1.082754 1.792798 0.000000 14 C 2.884790 2.711487 3.964949 0.000000 15 H 2.688446 2.121323 3.718132 1.084004 0.000000 16 H 3.952210 3.740955 5.027015 1.083834 1.811118 17 S 2.337259 2.510734 2.796593 3.101809 2.983384 18 O 2.895408 2.867138 3.723420 2.077374 2.196081 19 O 2.940463 2.815301 3.046775 4.163213 3.711699 16 17 18 19 16 H 0.000000 17 S 3.800355 0.000000 18 O 2.495101 1.453875 0.000000 19 O 4.870666 1.427411 2.600889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714789 -1.152875 -0.446321 2 6 0 1.552293 -1.556475 0.119120 3 6 0 0.582149 -0.597778 0.643376 4 6 0 0.892069 0.820848 0.501096 5 6 0 2.148985 1.189717 -0.140704 6 6 0 3.025171 0.255061 -0.579514 7 1 0 3.446568 -1.869767 -0.819127 8 1 0 1.306088 -2.613008 0.216867 9 1 0 2.360516 2.255084 -0.239045 10 1 0 3.972946 0.526816 -1.038716 11 6 0 -0.634720 -1.026055 1.110421 12 1 0 -1.245576 -0.442510 1.790784 13 1 0 -0.897267 -2.076093 1.139468 14 6 0 -0.033387 1.780441 0.820606 15 1 0 -0.857786 1.623640 1.506787 16 1 0 0.084033 2.815166 0.520182 17 16 0 -1.988025 -0.170132 -0.592147 18 8 0 -1.471884 1.188568 -0.556309 19 8 0 -3.258769 -0.660384 -0.165106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0190643 0.6893890 0.5894116 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2293505937 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003521 -0.000148 0.001859 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.368080551357E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9999 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 0.000032273 -0.000069918 -0.000203202 2 6 0.000121452 -0.000070675 0.000125199 3 6 -0.000393454 -0.000218170 -0.000424271 4 6 -0.000074086 0.000194248 -0.000014041 5 6 0.000164763 -0.000050373 -0.000062821 6 6 -0.000116477 0.000057067 0.000172563 7 1 -0.000008468 0.000011252 0.000006098 8 1 -0.000150404 0.000024772 0.000260474 9 1 0.000066854 -0.000015689 -0.000144485 10 1 0.000036064 -0.000010915 -0.000089716 11 6 0.000603466 0.000143718 -0.000213538 12 1 -0.000198825 -0.000080631 0.000610568 13 1 -0.000059034 0.000092190 0.000108299 14 6 0.000090304 0.000065106 0.000604440 15 1 0.000090383 0.000073855 -0.000126104 16 1 0.000097438 0.000020487 -0.000068817 17 16 0.000230376 0.000064819 -0.000991358 18 8 -0.000697425 -0.000236331 0.000114447 19 8 0.000164803 0.000005190 0.000336266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991358 RMS 0.000256345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001083980 RMS 0.000297039 Search for a saddle point. Step number 29 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 20 21 22 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03772 0.00275 0.00591 0.00847 0.01065 Eigenvalues --- 0.01271 0.01776 0.01911 0.01970 0.02233 Eigenvalues --- 0.02286 0.02629 0.02804 0.02932 0.03052 Eigenvalues --- 0.03530 0.05720 0.07030 0.07846 0.08577 Eigenvalues --- 0.08956 0.10394 0.10607 0.10937 0.11148 Eigenvalues --- 0.11178 0.13147 0.14677 0.14810 0.16215 Eigenvalues --- 0.17329 0.19975 0.25420 0.26229 0.26370 Eigenvalues --- 0.26803 0.27377 0.27579 0.27868 0.28038 Eigenvalues --- 0.35051 0.38229 0.39309 0.42832 0.44744 Eigenvalues --- 0.50738 0.58404 0.65632 0.71493 0.72824 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D28 D17 1 -0.70941 -0.31872 0.30663 0.25447 -0.24181 R18 A27 R19 D15 D26 1 -0.15540 -0.14621 0.11374 0.11360 0.11065 RFO step: Lambda0=3.858506084D-09 Lambda=-1.18196590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02969589 RMS(Int)= 0.00030771 Iteration 2 RMS(Cart)= 0.00048376 RMS(Int)= 0.00005757 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00010 0.00000 -0.00043 -0.00041 2.55876 R2 2.73610 -0.00002 0.00000 0.00056 0.00062 2.73672 R3 2.06008 0.00001 0.00000 -0.00001 -0.00001 2.06007 R4 2.76128 -0.00011 0.00000 0.00064 0.00060 2.76188 R5 2.05836 0.00002 0.00000 -0.00003 -0.00003 2.05832 R6 2.75718 -0.00013 0.00000 0.00178 0.00173 2.75891 R7 2.59266 0.00054 0.00000 -0.00183 -0.00183 2.59083 R8 2.75655 -0.00007 0.00000 0.00045 0.00044 2.75698 R9 2.59063 -0.00005 0.00000 -0.00132 -0.00132 2.58931 R10 2.55905 0.00002 0.00000 -0.00034 -0.00030 2.55875 R11 2.06095 0.00002 0.00000 0.00007 0.00007 2.06101 R12 2.05537 0.00001 0.00000 -0.00004 -0.00004 2.05533 R13 2.04978 0.00033 0.00000 -0.00009 -0.00009 2.04968 R14 2.04611 0.00008 0.00000 -0.00057 -0.00057 2.04554 R15 2.04847 -0.00009 0.00000 -0.00033 -0.00030 2.04817 R16 2.04815 -0.00001 0.00000 0.00013 0.00013 2.04828 R17 3.92567 -0.00028 0.00000 0.00020 0.00019 3.92586 R18 4.14999 0.00038 0.00000 0.03297 0.03295 4.18294 R19 2.74742 0.00021 0.00000 -0.00101 -0.00101 2.74642 R20 2.69742 0.00026 0.00000 0.00039 0.00039 2.69781 A1 2.10857 0.00001 0.00000 0.00027 0.00018 2.10875 A2 2.12118 -0.00001 0.00000 0.00006 0.00010 2.12128 A3 2.05343 0.00000 0.00000 -0.00031 -0.00028 2.05315 A4 2.12256 0.00000 0.00000 0.00032 0.00013 2.12269 A5 2.11832 -0.00001 0.00000 0.00031 0.00040 2.11872 A6 2.04219 0.00001 0.00000 -0.00072 -0.00064 2.04156 A7 2.05095 -0.00005 0.00000 -0.00002 -0.00026 2.05068 A8 2.10157 0.00012 0.00000 0.00151 0.00163 2.10320 A9 2.12364 -0.00003 0.00000 -0.00115 -0.00103 2.12261 A10 2.06213 0.00013 0.00000 -0.00021 -0.00045 2.06169 A11 2.11118 0.00007 0.00000 -0.00127 -0.00119 2.10998 A12 2.10276 -0.00020 0.00000 -0.00006 0.00001 2.10277 A13 2.12416 -0.00005 0.00000 0.00011 0.00000 2.12416 A14 2.04185 0.00004 0.00000 -0.00019 -0.00014 2.04170 A15 2.11707 0.00002 0.00000 0.00016 0.00021 2.11729 A16 2.09745 -0.00004 0.00000 0.00024 0.00019 2.09764 A17 2.05850 0.00003 0.00000 -0.00028 -0.00025 2.05825 A18 2.12724 0.00001 0.00000 0.00003 0.00006 2.12729 A19 2.14728 -0.00029 0.00000 0.00163 0.00163 2.14891 A20 2.12578 0.00002 0.00000 0.00065 0.00065 2.12642 A21 1.94802 0.00008 0.00000 -0.00058 -0.00058 1.94744 A22 2.16480 -0.00022 0.00000 0.00039 0.00040 2.16519 A23 2.13001 0.00006 0.00000 0.00148 0.00142 2.13143 A24 1.68459 0.00030 0.00000 -0.01740 -0.01742 1.66717 A25 1.97790 0.00018 0.00000 -0.00094 -0.00091 1.97698 A26 1.73483 -0.00084 0.00000 -0.00406 -0.00408 1.73075 A27 2.25189 -0.00038 0.00000 -0.00346 -0.00346 2.24843 A28 2.12755 0.00099 0.00000 0.00300 0.00293 2.13048 A29 1.88344 0.00076 0.00000 -0.00754 -0.00745 1.87599 D1 -0.02500 0.00012 0.00000 0.00862 0.00862 -0.01638 D2 3.13317 0.00027 0.00000 0.01513 0.01514 -3.13488 D3 3.12006 0.00001 0.00000 0.00383 0.00384 3.12389 D4 -0.00496 0.00015 0.00000 0.01035 0.01035 0.00540 D5 -0.00330 -0.00005 0.00000 0.01619 0.01620 0.01290 D6 3.13918 0.00000 0.00000 0.01679 0.01680 -3.12721 D7 3.13495 0.00007 0.00000 0.02080 0.02081 -3.12743 D8 -0.00575 0.00011 0.00000 0.02140 0.02140 0.01565 D9 0.03076 -0.00009 0.00000 -0.03937 -0.03937 -0.00860 D10 3.04734 0.00024 0.00000 -0.03646 -0.03646 3.01088 D11 -3.12672 -0.00022 0.00000 -0.04561 -0.04560 3.11087 D12 -0.11014 0.00010 0.00000 -0.04270 -0.04269 -0.15284 D13 -0.00956 -0.00002 0.00000 0.04546 0.04546 0.03590 D14 3.00471 -0.00001 0.00000 0.03172 0.03172 3.03644 D15 -3.02445 -0.00037 0.00000 0.04231 0.04231 -2.98214 D16 -0.01018 -0.00036 0.00000 0.02857 0.02857 0.01840 D17 2.77888 -0.00063 0.00000 -0.00990 -0.00988 2.76899 D18 0.03995 -0.00005 0.00000 -0.01505 -0.01504 0.02491 D19 -0.49304 -0.00029 0.00000 -0.00677 -0.00678 -0.49982 D20 3.05122 0.00029 0.00000 -0.01193 -0.01194 3.03928 D21 -0.01769 0.00009 0.00000 -0.02301 -0.02301 -0.04070 D22 3.13940 -0.00006 0.00000 -0.02936 -0.02935 3.11005 D23 -3.03260 0.00006 0.00000 -0.00924 -0.00924 -3.04184 D24 0.12449 -0.00009 0.00000 -0.01559 -0.01559 0.10890 D25 0.40958 -0.00048 0.00000 -0.01598 -0.01597 0.39362 D26 -2.89757 -0.00028 0.00000 -0.00879 -0.00878 -2.90635 D27 -1.05813 -0.00108 0.00000 -0.02513 -0.02512 -1.08325 D28 -2.86228 -0.00044 0.00000 -0.03006 -0.03006 -2.89234 D29 0.11375 -0.00024 0.00000 -0.02286 -0.02287 0.09087 D30 1.95319 -0.00105 0.00000 -0.03921 -0.03921 1.91397 D31 0.02477 -0.00006 0.00000 -0.00837 -0.00836 0.01640 D32 -3.11775 -0.00011 0.00000 -0.00899 -0.00898 -3.12674 D33 -3.13299 0.00009 0.00000 -0.00175 -0.00175 -3.13473 D34 0.00768 0.00005 0.00000 -0.00237 -0.00237 0.00531 D35 0.96508 0.00008 0.00000 0.03231 0.03224 0.99732 D36 3.13045 0.00001 0.00000 0.02801 0.02809 -3.12465 D37 1.85241 -0.00023 0.00000 -0.04807 -0.04816 1.80425 D38 1.35577 -0.00025 0.00000 -0.03738 -0.03729 1.31847 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.111823 0.001800 NO RMS Displacement 0.029810 0.001200 NO Predicted change in Energy=-6.073278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744478 1.086997 -0.537061 2 6 0 -1.634643 1.534925 0.096220 3 6 0 -0.647582 0.613958 0.656209 4 6 0 -0.905890 -0.816338 0.518386 5 6 0 -2.102319 -1.232545 -0.205367 6 6 0 -2.983925 -0.331911 -0.700380 7 1 0 -3.487975 1.774960 -0.939958 8 1 0 -1.448328 2.599758 0.229675 9 1 0 -2.261200 -2.305077 -0.323395 10 1 0 -3.883683 -0.639222 -1.228525 11 6 0 0.538937 1.085139 1.156037 12 1 0 1.144971 0.531514 1.865036 13 1 0 0.771580 2.142150 1.173490 14 6 0 0.028085 -1.740555 0.906934 15 1 0 0.813960 -1.543571 1.626881 16 1 0 -0.042053 -2.784644 0.624445 17 16 0 1.983800 0.234849 -0.474031 18 8 0 1.486145 -1.130238 -0.441207 19 8 0 3.217979 0.749847 0.025643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354038 0.000000 3 C 2.458583 1.461526 0.000000 4 C 2.849045 2.497547 1.459954 0.000000 5 C 2.429540 2.822864 2.503626 1.458934 0.000000 6 C 1.448209 2.437255 2.862429 2.457293 1.354034 7 H 1.090141 2.136849 3.458831 3.938116 3.391866 8 H 2.134557 1.089217 2.183238 3.470923 3.911970 9 H 3.432984 3.913345 3.476227 2.182156 1.090642 10 H 2.180766 3.397064 3.949055 3.456923 2.138257 11 C 3.694239 2.459669 1.371009 2.471789 3.768462 12 H 4.605046 3.444096 2.163633 2.799322 4.235961 13 H 4.049938 2.705392 2.148714 3.463484 4.642102 14 C 4.215125 3.761741 2.462341 1.370203 2.456402 15 H 4.925953 4.220867 2.780870 2.171523 3.458114 16 H 4.862284 4.634009 3.452271 2.152137 2.709667 17 S 4.804866 3.886967 2.888829 3.231128 4.349918 18 O 4.777394 4.138990 2.966367 2.596379 3.597661 19 O 5.998433 4.916225 3.919010 4.438696 5.682324 6 7 8 9 10 6 C 0.000000 7 H 2.179535 0.000000 8 H 3.437695 2.491685 0.000000 9 H 2.134908 4.304862 5.002405 0.000000 10 H 1.087631 2.463358 4.306773 2.495353 0.000000 11 C 4.226686 4.591849 2.664853 4.639294 5.312168 12 H 4.937069 5.556829 3.698275 4.943428 6.018979 13 H 4.871980 4.769204 2.455236 5.587151 5.931036 14 C 3.693230 5.304012 4.634306 2.659553 4.590757 15 H 4.616080 6.008990 4.923140 3.720225 5.571269 16 H 4.052860 5.925515 5.579000 2.460284 4.774354 17 S 5.005071 5.703451 4.226996 4.949135 5.980018 18 O 4.548189 5.781938 4.793129 3.928959 5.449406 19 O 6.337264 6.852230 5.023765 6.282976 7.344117 11 12 13 14 15 11 C 0.000000 12 H 1.084646 0.000000 13 H 1.082451 1.792151 0.000000 14 C 2.882285 2.706971 3.962227 0.000000 15 H 2.684669 2.114773 3.713745 1.083847 0.000000 16 H 3.949096 3.734301 5.023620 1.083901 1.810497 17 S 2.338320 2.502574 2.796712 3.103885 2.990841 18 O 2.890724 2.862966 3.718383 2.077477 2.213518 19 O 2.927025 2.779999 3.039889 4.141763 3.688229 16 17 18 19 16 H 0.000000 17 S 3.798430 0.000000 18 O 2.491599 1.453341 0.000000 19 O 4.845514 1.427619 2.598445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721607 -1.135863 -0.447006 2 6 0 1.572475 -1.555101 0.133645 3 6 0 0.583308 -0.609028 0.646043 4 6 0 0.883169 0.814200 0.519669 5 6 0 2.122239 1.199426 -0.147260 6 6 0 3.003550 0.276402 -0.599727 7 1 0 3.465944 -1.842705 -0.814080 8 1 0 1.353766 -2.614765 0.258823 9 1 0 2.313018 2.267493 -0.258324 10 1 0 3.934475 0.560444 -1.085154 11 6 0 -0.636703 -1.049850 1.089795 12 1 0 -1.261488 -0.480165 1.769177 13 1 0 -0.896029 -2.100755 1.096916 14 6 0 -0.044849 1.761907 0.863312 15 1 0 -0.868333 1.585679 1.545618 16 1 0 0.064339 2.803445 0.583812 17 16 0 -1.981840 -0.166969 -0.606929 18 8 0 -1.452607 1.185453 -0.551548 19 8 0 -3.250522 -0.650418 -0.165546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119509 0.6922693 0.5930707 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4646947663 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004773 0.000407 -0.001846 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.369121028638E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 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 -0.000263445 -0.000276461 -0.000011826 2 6 0.000387373 -0.000147176 0.000298574 3 6 -0.001720375 -0.000731415 -0.000466212 4 6 -0.000128061 0.000849126 -0.000484234 5 6 0.000147967 -0.000059773 0.000294087 6 6 -0.000016964 0.000287869 -0.000067487 7 1 0.000008754 0.000010913 -0.000031256 8 1 0.000114217 0.000025089 -0.000197258 9 1 -0.000042693 -0.000013923 0.000057805 10 1 -0.000038148 -0.000011304 0.000033754 11 6 0.001152526 0.000517457 0.000060908 12 1 -0.000199168 -0.000122912 0.000788442 13 1 -0.000205219 0.000325605 0.000350246 14 6 0.000410750 -0.000298827 -0.000063232 15 1 -0.000007205 0.000101982 -0.000005178 16 1 0.000043571 0.000054941 -0.000115590 17 16 -0.000207158 0.000444400 -0.000670224 18 8 -0.000081832 -0.001029557 0.000178670 19 8 0.000645110 0.000073967 0.000050012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720375 RMS 0.000427198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702112 RMS 0.000493661 Search for a saddle point. Step number 30 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 21 22 23 24 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04151 0.00518 0.00672 0.00821 0.01024 Eigenvalues --- 0.01249 0.01792 0.01909 0.02013 0.02234 Eigenvalues --- 0.02292 0.02612 0.02805 0.02953 0.03052 Eigenvalues --- 0.03518 0.05639 0.07036 0.07850 0.08595 Eigenvalues --- 0.08943 0.10395 0.10610 0.10937 0.11149 Eigenvalues --- 0.11178 0.13237 0.14678 0.14818 0.16283 Eigenvalues --- 0.17531 0.20616 0.25574 0.26230 0.26378 Eigenvalues --- 0.26820 0.27377 0.27581 0.27873 0.28038 Eigenvalues --- 0.35738 0.38413 0.39317 0.42910 0.45647 Eigenvalues --- 0.50820 0.59454 0.65636 0.71544 0.72837 Eigenvalues --- 0.78800 Eigenvectors required to have negative eigenvalues: R17 D25 D19 D28 D17 1 -0.71645 0.30832 -0.30411 0.26992 -0.22503 A27 R18 D26 R19 D15 1 -0.14124 -0.13641 0.11863 0.10959 0.10697 RFO step: Lambda0=2.736340225D-06 Lambda=-9.00945524D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01429035 RMS(Int)= 0.00005768 Iteration 2 RMS(Cart)= 0.00009782 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00017 0.00000 0.00054 0.00055 2.55931 R2 2.73672 -0.00031 0.00000 -0.00074 -0.00073 2.73599 R3 2.06007 0.00001 0.00000 0.00002 0.00002 2.06009 R4 2.76188 -0.00028 0.00000 -0.00096 -0.00097 2.76091 R5 2.05832 0.00002 0.00000 0.00005 0.00005 2.05837 R6 2.75891 -0.00014 0.00000 -0.00199 -0.00201 2.75690 R7 2.59083 0.00133 0.00000 0.00197 0.00197 2.59281 R8 2.75698 -0.00012 0.00000 -0.00067 -0.00067 2.75631 R9 2.58931 0.00081 0.00000 0.00158 0.00158 2.59089 R10 2.55875 0.00007 0.00000 0.00042 0.00042 2.55918 R11 2.06101 0.00001 0.00000 -0.00002 -0.00002 2.06099 R12 2.05533 0.00002 0.00000 0.00004 0.00004 2.05537 R13 2.04968 0.00047 0.00000 0.00099 0.00099 2.05068 R14 2.04554 0.00028 0.00000 0.00036 0.00036 2.04589 R15 2.04817 0.00012 0.00000 0.00031 0.00030 2.04848 R16 2.04828 -0.00003 0.00000 -0.00016 -0.00016 2.04812 R17 3.92586 0.00019 0.00000 -0.00841 -0.00841 3.91745 R18 4.18294 0.00013 0.00000 -0.01252 -0.01252 4.17043 R19 2.74642 0.00065 0.00000 0.00202 0.00202 2.74843 R20 2.69781 0.00060 0.00000 0.00090 0.00090 2.69871 A1 2.10875 -0.00006 0.00000 -0.00005 -0.00007 2.10868 A2 2.12128 0.00003 0.00000 -0.00024 -0.00023 2.12106 A3 2.05315 0.00003 0.00000 0.00029 0.00030 2.05345 A4 2.12269 0.00011 0.00000 -0.00011 -0.00015 2.12254 A5 2.11872 -0.00006 0.00000 -0.00035 -0.00033 2.11839 A6 2.04156 -0.00004 0.00000 0.00051 0.00053 2.04208 A7 2.05068 -0.00002 0.00000 0.00043 0.00037 2.05105 A8 2.10320 -0.00035 0.00000 -0.00053 -0.00050 2.10270 A9 2.12261 0.00041 0.00000 0.00000 0.00003 2.12264 A10 2.06169 -0.00004 0.00000 0.00074 0.00068 2.06237 A11 2.10998 0.00090 0.00000 0.00032 0.00035 2.11033 A12 2.10277 -0.00083 0.00000 -0.00038 -0.00035 2.10242 A13 2.12416 0.00011 0.00000 -0.00017 -0.00020 2.12396 A14 2.04170 -0.00005 0.00000 0.00034 0.00036 2.04206 A15 2.11729 -0.00006 0.00000 -0.00019 -0.00018 2.11711 A16 2.09764 -0.00008 0.00000 -0.00017 -0.00019 2.09745 A17 2.05825 0.00004 0.00000 0.00034 0.00035 2.05859 A18 2.12729 0.00003 0.00000 -0.00017 -0.00016 2.12714 A19 2.14891 -0.00034 0.00000 -0.00300 -0.00302 2.14589 A20 2.12642 -0.00009 0.00000 -0.00063 -0.00065 2.12578 A21 1.94744 0.00012 0.00000 0.00055 0.00053 1.94797 A22 2.16519 -0.00020 0.00000 -0.00094 -0.00094 2.16425 A23 2.13143 -0.00016 0.00000 -0.00125 -0.00125 2.13018 A24 1.66717 0.00170 0.00000 0.00792 0.00793 1.67509 A25 1.97698 0.00031 0.00000 0.00173 0.00172 1.97870 A26 1.73075 -0.00151 0.00000 -0.00272 -0.00272 1.72803 A27 2.24843 -0.00031 0.00000 -0.00313 -0.00313 2.24530 A28 2.13048 0.00130 0.00000 -0.00268 -0.00268 2.12780 A29 1.87599 0.00095 0.00000 -0.00211 -0.00211 1.87388 D1 -0.01638 0.00008 0.00000 -0.00150 -0.00150 -0.01788 D2 -3.13488 0.00018 0.00000 -0.00395 -0.00395 -3.13882 D3 3.12389 -0.00005 0.00000 -0.00018 -0.00017 3.12372 D4 0.00540 0.00005 0.00000 -0.00262 -0.00262 0.00278 D5 0.01290 -0.00015 0.00000 -0.00847 -0.00846 0.00444 D6 -3.12721 -0.00014 0.00000 -0.00888 -0.00888 -3.13608 D7 -3.12743 -0.00003 0.00000 -0.00974 -0.00974 -3.13717 D8 0.01565 -0.00002 0.00000 -0.01016 -0.01016 0.00550 D9 -0.00860 0.00022 0.00000 0.01772 0.01771 0.00911 D10 3.01088 0.00063 0.00000 0.01683 0.01683 3.02771 D11 3.11087 0.00012 0.00000 0.02004 0.02005 3.13091 D12 -0.15284 0.00053 0.00000 0.01916 0.01916 -0.13368 D13 0.03590 -0.00043 0.00000 -0.02387 -0.02387 0.01203 D14 3.03644 -0.00023 0.00000 -0.01839 -0.01839 3.01805 D15 -2.98214 -0.00079 0.00000 -0.02293 -0.02294 -3.00508 D16 0.01840 -0.00059 0.00000 -0.01745 -0.01745 0.00095 D17 2.76899 -0.00077 0.00000 0.00150 0.00151 2.77050 D18 0.02491 0.00019 0.00000 0.01113 0.01113 0.03604 D19 -0.49982 -0.00037 0.00000 0.00060 0.00060 -0.49922 D20 3.03928 0.00059 0.00000 0.01024 0.01023 3.04951 D21 -0.04070 0.00038 0.00000 0.01509 0.01509 -0.02561 D22 3.11005 0.00027 0.00000 0.01684 0.01685 3.12689 D23 -3.04184 0.00003 0.00000 0.00957 0.00957 -3.03228 D24 0.10890 -0.00008 0.00000 0.01133 0.01133 0.12023 D25 0.39362 -0.00031 0.00000 0.00546 0.00546 0.39907 D26 -2.90635 -0.00066 0.00000 0.00182 0.00182 -2.90453 D27 -1.08325 -0.00139 0.00000 0.00353 0.00354 -1.07972 D28 -2.89234 -0.00003 0.00000 0.01116 0.01115 -2.88119 D29 0.09087 -0.00039 0.00000 0.00752 0.00752 0.09839 D30 1.91397 -0.00111 0.00000 0.00923 0.00923 1.92321 D31 0.01640 -0.00008 0.00000 0.00129 0.00129 0.01769 D32 -3.12674 -0.00009 0.00000 0.00172 0.00172 -3.12501 D33 -3.13473 0.00003 0.00000 -0.00054 -0.00054 -3.13528 D34 0.00531 0.00002 0.00000 -0.00011 -0.00011 0.00520 D35 0.99732 0.00014 0.00000 -0.00469 -0.00469 0.99264 D36 -3.12465 0.00008 0.00000 -0.00454 -0.00454 -3.12919 D37 1.80425 0.00026 0.00000 0.00414 0.00414 1.80840 D38 1.31847 0.00021 0.00000 0.00236 0.00236 1.32083 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.046825 0.001800 NO RMS Displacement 0.014290 0.001200 NO Predicted change in Energy=-4.391116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741660 1.086327 -0.543312 2 6 0 -1.628998 1.534343 0.085552 3 6 0 -0.648590 0.613593 0.656145 4 6 0 -0.904222 -0.815746 0.514711 5 6 0 -2.107358 -1.232885 -0.196562 6 6 0 -2.989094 -0.332402 -0.692231 7 1 0 -3.480495 1.774651 -0.954121 8 1 0 -1.435080 2.599521 0.204896 9 1 0 -2.272519 -2.305622 -0.303472 10 1 0 -3.894793 -0.640334 -1.209802 11 6 0 0.533067 1.085655 1.169349 12 1 0 1.130250 0.529058 1.884309 13 1 0 0.760204 2.143807 1.198204 14 6 0 0.034667 -1.740104 0.893917 15 1 0 0.821572 -1.544804 1.613440 16 1 0 -0.035421 -2.782568 0.605792 17 16 0 1.987231 0.237540 -0.476096 18 8 0 1.492486 -1.129837 -0.447643 19 8 0 3.222137 0.749804 0.025956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354329 0.000000 3 C 2.458276 1.461012 0.000000 4 C 2.848416 2.496477 1.458891 0.000000 5 C 2.429263 2.822405 2.502917 1.458578 0.000000 6 C 1.447824 2.437119 2.861990 2.457035 1.354259 7 H 1.090152 2.136986 3.458424 3.937614 3.391854 8 H 2.134648 1.089244 2.183141 3.470137 3.911581 9 H 3.432628 3.912901 3.475605 2.182061 1.090630 10 H 2.180661 3.397203 3.948661 3.456621 2.138387 11 C 3.695544 2.459768 1.372054 2.471776 3.770037 12 H 4.603866 3.443773 2.163285 2.797030 4.232797 13 H 4.051443 2.705129 2.149438 3.463587 4.644387 14 C 4.214538 3.760749 2.462369 1.371039 2.456560 15 H 4.926566 4.221478 2.781450 2.171887 3.457170 16 H 4.859271 4.630967 3.451437 2.152092 2.708913 17 S 4.804932 3.882558 2.893257 3.232896 4.359581 18 O 4.780013 4.138334 2.973567 2.601728 3.610060 19 O 6.000349 4.914525 3.924056 4.440346 5.690702 6 7 8 9 10 6 C 0.000000 7 H 2.179388 0.000000 8 H 3.437437 2.491476 0.000000 9 H 2.134996 4.304785 5.002017 0.000000 10 H 1.087654 2.463568 4.306764 2.495274 0.000000 11 C 4.228709 4.592659 2.663750 4.641258 5.314634 12 H 4.934538 5.555822 3.699752 4.939700 6.015984 13 H 4.874689 4.769937 2.452266 5.590158 5.934554 14 C 3.693321 5.303311 4.633277 2.660200 4.590837 15 H 4.615974 6.009902 4.924622 3.718440 5.570714 16 H 4.051217 5.922002 5.575540 2.461473 4.772871 17 S 5.013518 5.699758 4.213659 4.964166 5.992261 18 O 4.558540 5.781272 4.785871 3.946963 5.462899 19 O 6.345578 6.850995 5.014294 6.295665 7.355968 11 12 13 14 15 11 C 0.000000 12 H 1.085171 0.000000 13 H 1.082640 1.793067 0.000000 14 C 2.882564 2.707448 3.962796 0.000000 15 H 2.683238 2.114132 3.712417 1.084008 0.000000 16 H 3.950180 3.736343 5.025250 1.083818 1.811588 17 S 2.354014 2.528025 2.818285 3.098470 2.983567 18 O 2.905779 2.884640 3.736548 2.073027 2.206895 19 O 2.941300 2.806812 3.062438 4.136781 3.680767 16 17 18 19 16 H 0.000000 17 S 3.792447 0.000000 18 O 2.485104 1.454408 0.000000 19 O 4.839994 1.428098 2.597891 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719682 -1.135608 -0.454768 2 6 0 1.568117 -1.554755 0.121790 3 6 0 0.585832 -0.608968 0.646347 4 6 0 0.883702 0.813321 0.516997 5 6 0 2.128656 1.199230 -0.137687 6 6 0 3.009444 0.276272 -0.591976 7 1 0 3.459182 -1.842780 -0.830905 8 1 0 1.342083 -2.614578 0.231956 9 1 0 2.325590 2.267347 -0.236766 10 1 0 3.945642 0.560717 -1.066967 11 6 0 -0.629874 -1.050545 1.104168 12 1 0 -1.245343 -0.478286 1.790691 13 1 0 -0.884709 -2.102608 1.122402 14 6 0 -0.048157 1.761455 0.852298 15 1 0 -0.872251 1.586840 1.534540 16 1 0 0.061474 2.801501 0.567789 17 16 0 -1.984336 -0.167912 -0.606905 18 8 0 -1.457126 1.186602 -0.555464 19 8 0 -3.253714 -0.648349 -0.162695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112380 0.6909394 0.5922076 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3272264744 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000217 0.000081 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372216569400E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 0.000023488 0.000063845 0.000036118 2 6 -0.000085976 0.000043196 -0.000021797 3 6 0.000320905 0.000156671 -0.000034209 4 6 0.000092907 -0.000237878 -0.000083686 5 6 -0.000014432 -0.000011238 -0.000040966 6 6 -0.000020544 -0.000063812 0.000035032 7 1 -0.000005719 0.000002696 0.000005664 8 1 0.000021863 0.000004408 -0.000040578 9 1 0.000017238 -0.000004164 -0.000041121 10 1 -0.000008071 -0.000001014 0.000011600 11 6 -0.000138337 -0.000187022 0.000045252 12 1 0.000100681 0.000039252 -0.000265691 13 1 0.000126382 -0.000120086 -0.000126660 14 6 -0.000145999 0.000104802 0.000094738 15 1 -0.000013192 0.000006990 -0.000055766 16 1 0.000084318 -0.000007851 -0.000034725 17 16 -0.000225046 0.000167897 0.000603059 18 8 -0.000066105 0.000103014 0.000072800 19 8 -0.000064362 -0.000059708 -0.000159065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603059 RMS 0.000129939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001249811 RMS 0.000284616 Search for a saddle point. Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 20 21 22 23 24 26 27 28 29 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 --- -0.04605 0.00070 0.00621 0.00861 0.01011 Eigenvalues --- 0.01256 0.01762 0.01890 0.02052 0.02253 Eigenvalues --- 0.02272 0.02659 0.02814 0.03051 0.03187 Eigenvalues --- 0.03536 0.05809 0.07119 0.07971 0.08724 Eigenvalues --- 0.09032 0.10398 0.10611 0.10937 0.11149 Eigenvalues --- 0.11179 0.13393 0.14678 0.14820 0.16318 Eigenvalues --- 0.17827 0.20967 0.25744 0.26231 0.26382 Eigenvalues --- 0.26841 0.27378 0.27585 0.27878 0.28039 Eigenvalues --- 0.35947 0.38511 0.39323 0.42928 0.46303 Eigenvalues --- 0.50889 0.60181 0.65635 0.71593 0.72835 Eigenvalues --- 0.79495 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D28 D17 1 -0.68524 -0.31105 0.30384 0.26351 -0.21791 A27 D18 R18 R19 D26 1 -0.16998 0.15657 -0.14895 0.12008 0.11425 RFO step: Lambda0=8.333923471D-06 Lambda=-2.60722385D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01901360 RMS(Int)= 0.00011587 Iteration 2 RMS(Cart)= 0.00017035 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55931 0.00002 0.00000 -0.00040 -0.00039 2.55892 R2 2.73599 0.00014 0.00000 0.00085 0.00087 2.73686 R3 2.06009 0.00000 0.00000 0.00004 0.00004 2.06013 R4 2.76091 0.00005 0.00000 0.00061 0.00060 2.76151 R5 2.05837 0.00000 0.00000 0.00004 0.00004 2.05841 R6 2.75690 -0.00011 0.00000 0.00220 0.00219 2.75909 R7 2.59281 -0.00015 0.00000 -0.00138 -0.00138 2.59142 R8 2.75631 -0.00001 0.00000 0.00068 0.00068 2.75699 R9 2.59089 -0.00036 0.00000 -0.00208 -0.00208 2.58880 R10 2.55918 0.00003 0.00000 -0.00044 -0.00043 2.55875 R11 2.06099 0.00001 0.00000 -0.00001 -0.00001 2.06098 R12 2.05537 0.00000 0.00000 0.00007 0.00007 2.05544 R13 2.05068 -0.00014 0.00000 -0.00057 -0.00057 2.05010 R14 2.04589 -0.00009 0.00000 -0.00036 -0.00036 2.04553 R15 2.04848 -0.00005 0.00000 -0.00044 -0.00042 2.04805 R16 2.04812 0.00001 0.00000 -0.00010 -0.00010 2.04801 R17 3.91745 -0.00040 0.00000 0.01812 0.01812 3.93558 R18 4.17043 -0.00011 0.00000 -0.01609 -0.01611 4.15432 R19 2.74843 -0.00001 0.00000 -0.00164 -0.00164 2.74679 R20 2.69871 -0.00013 0.00000 -0.00040 -0.00040 2.69832 A1 2.10868 0.00002 0.00000 0.00030 0.00028 2.10896 A2 2.12106 -0.00001 0.00000 0.00004 0.00005 2.12111 A3 2.05345 -0.00001 0.00000 -0.00034 -0.00033 2.05311 A4 2.12254 -0.00009 0.00000 -0.00006 -0.00011 2.12243 A5 2.11839 0.00005 0.00000 0.00003 0.00005 2.11844 A6 2.04208 0.00005 0.00000 0.00008 0.00010 2.04219 A7 2.05105 0.00004 0.00000 -0.00027 -0.00034 2.05071 A8 2.10270 0.00031 0.00000 0.00038 0.00041 2.10311 A9 2.12264 -0.00038 0.00000 -0.00002 0.00001 2.12265 A10 2.06237 0.00011 0.00000 -0.00002 -0.00009 2.06228 A11 2.11033 -0.00072 0.00000 -0.00052 -0.00050 2.10984 A12 2.10242 0.00059 0.00000 0.00139 0.00141 2.10383 A13 2.12396 -0.00011 0.00000 -0.00011 -0.00014 2.12381 A14 2.04206 0.00006 0.00000 -0.00013 -0.00011 2.04195 A15 2.11711 0.00005 0.00000 0.00021 0.00023 2.11734 A16 2.09745 0.00002 0.00000 0.00033 0.00031 2.09777 A17 2.05859 -0.00001 0.00000 -0.00040 -0.00039 2.05820 A18 2.12714 -0.00001 0.00000 0.00007 0.00008 2.12721 A19 2.14589 0.00011 0.00000 0.00153 0.00151 2.14740 A20 2.12578 0.00009 0.00000 0.00205 0.00204 2.12782 A21 1.94797 -0.00008 0.00000 -0.00032 -0.00033 1.94764 A22 2.16425 0.00008 0.00000 0.00149 0.00146 2.16571 A23 2.13018 0.00015 0.00000 0.00122 0.00121 2.13139 A24 1.67509 -0.00125 0.00000 -0.00460 -0.00460 1.67049 A25 1.97870 -0.00018 0.00000 -0.00127 -0.00129 1.97742 A26 1.72803 0.00090 0.00000 0.01195 0.01194 1.73998 A27 2.24530 0.00003 0.00000 -0.00049 -0.00049 2.24481 A28 2.12780 -0.00075 0.00000 0.00130 0.00125 2.12905 A29 1.87388 -0.00057 0.00000 -0.00188 -0.00182 1.87206 D1 -0.01788 -0.00009 0.00000 -0.00264 -0.00265 -0.02053 D2 -3.13882 -0.00015 0.00000 -0.00565 -0.00565 3.13871 D3 3.12372 0.00000 0.00000 -0.00046 -0.00046 3.12326 D4 0.00278 -0.00006 0.00000 -0.00346 -0.00346 -0.00068 D5 0.00444 0.00005 0.00000 -0.00896 -0.00896 -0.00453 D6 -3.13608 0.00007 0.00000 -0.00879 -0.00879 3.13831 D7 -3.13717 -0.00003 0.00000 -0.01106 -0.01106 3.13495 D8 0.00550 -0.00002 0.00000 -0.01089 -0.01090 -0.00540 D9 0.00911 -0.00003 0.00000 0.01936 0.01936 0.02847 D10 3.02771 -0.00025 0.00000 0.02011 0.02011 3.04781 D11 3.13091 0.00004 0.00000 0.02224 0.02224 -3.13004 D12 -0.13368 -0.00018 0.00000 0.02298 0.02298 -0.11070 D13 0.01203 0.00017 0.00000 -0.02448 -0.02448 -0.01246 D14 3.01805 0.00009 0.00000 -0.01729 -0.01729 3.00076 D15 -3.00508 0.00034 0.00000 -0.02526 -0.02526 -3.03034 D16 0.00095 0.00026 0.00000 -0.01807 -0.01807 -0.01713 D17 2.77050 0.00031 0.00000 0.01568 0.01568 2.78618 D18 0.03604 -0.00007 0.00000 0.00572 0.00572 0.04176 D19 -0.49922 0.00011 0.00000 0.01643 0.01643 -0.48279 D20 3.04951 -0.00026 0.00000 0.00647 0.00647 3.05598 D21 -0.02561 -0.00021 0.00000 0.01411 0.01411 -0.01150 D22 3.12689 -0.00013 0.00000 0.01632 0.01632 -3.13997 D23 -3.03228 -0.00002 0.00000 0.00710 0.00710 -3.02518 D24 0.12023 0.00006 0.00000 0.00931 0.00931 0.12953 D25 0.39907 0.00012 0.00000 -0.00836 -0.00835 0.39072 D26 -2.90453 0.00050 0.00000 0.00305 0.00306 -2.90148 D27 -1.07972 0.00079 0.00000 0.01475 0.01474 -1.06497 D28 -2.88119 0.00000 0.00000 -0.00111 -0.00111 -2.88230 D29 0.09839 0.00038 0.00000 0.01030 0.01030 0.10869 D30 1.92321 0.00066 0.00000 0.02199 0.02198 1.94519 D31 0.01769 0.00010 0.00000 0.00287 0.00287 0.02056 D32 -3.12501 0.00008 0.00000 0.00269 0.00269 -3.12232 D33 -3.13528 0.00001 0.00000 0.00056 0.00056 -3.13472 D34 0.00520 0.00000 0.00000 0.00039 0.00038 0.00558 D35 0.99264 -0.00005 0.00000 0.00781 0.00783 1.00047 D36 -3.12919 -0.00001 0.00000 0.01065 0.01065 -3.11854 D37 1.80840 0.00012 0.00000 -0.00220 -0.00221 1.80619 D38 1.32083 0.00014 0.00000 -0.00115 -0.00113 1.31970 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.066127 0.001800 NO RMS Displacement 0.018998 0.001200 NO Predicted change in Energy=-8.956683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737275 1.085045 -0.550462 2 6 0 -1.619179 1.531348 0.069472 3 6 0 -0.646758 0.609292 0.652304 4 6 0 -0.904994 -0.820769 0.510936 5 6 0 -2.118176 -1.235854 -0.185048 6 6 0 -2.997905 -0.333643 -0.680523 7 1 0 -3.470274 1.774374 -0.970004 8 1 0 -1.413037 2.596201 0.169904 9 1 0 -2.293011 -2.308318 -0.278417 10 1 0 -3.912022 -0.639547 -1.184391 11 6 0 0.529792 1.078948 1.177357 12 1 0 1.125915 0.517234 1.888730 13 1 0 0.758885 2.136280 1.212810 14 6 0 0.035075 -1.745242 0.882879 15 1 0 0.831607 -1.550257 1.591472 16 1 0 -0.034919 -2.787071 0.592645 17 16 0 1.989490 0.261680 -0.462340 18 8 0 1.496095 -1.105544 -0.456337 19 8 0 3.224073 0.765839 0.048044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354121 0.000000 3 C 2.458302 1.461330 0.000000 4 C 2.848849 2.497479 1.460050 0.000000 5 C 2.429688 2.823329 2.504155 1.458938 0.000000 6 C 1.448282 2.437534 2.862420 2.457060 1.354033 7 H 1.090173 2.136849 3.458546 3.938097 3.392020 8 H 2.134509 1.089263 2.183507 3.471325 3.912526 9 H 3.433116 3.913836 3.476901 2.182308 1.090625 10 H 2.180852 3.397365 3.949051 3.456760 2.138259 11 C 3.695825 2.459706 1.371323 2.472176 3.771762 12 H 4.603944 3.445819 2.163236 2.795203 4.230602 13 H 4.054301 2.707093 2.149812 3.464861 4.647878 14 C 4.213184 3.759552 2.462091 1.369936 2.456915 15 H 4.926420 4.221270 2.780512 2.171519 3.457758 16 H 4.858261 4.629506 3.451548 2.151755 2.711280 17 S 4.798750 3.862302 2.883239 3.239908 4.380915 18 O 4.767490 4.115168 2.959995 2.604217 3.626780 19 O 5.999814 4.903423 3.920837 4.447560 5.709705 6 7 8 9 10 6 C 0.000000 7 H 2.179602 0.000000 8 H 3.437881 2.491388 0.000000 9 H 2.134925 4.304952 5.002965 0.000000 10 H 1.087690 2.463355 4.306868 2.495352 0.000000 11 C 4.229868 4.592962 2.663007 4.643389 5.316088 12 H 4.932641 5.556772 3.704423 4.936529 6.013570 13 H 4.878391 4.772990 2.452840 5.593950 5.938784 14 C 3.692670 5.301730 4.631792 2.661888 4.590832 15 H 4.615981 6.010034 4.924672 3.719460 5.571070 16 H 4.052105 5.920330 5.572929 2.467171 4.775106 17 S 5.027537 5.688145 4.174555 4.997853 6.013436 18 O 4.565318 5.763905 4.749542 3.979403 5.476764 19 O 6.360243 6.846009 4.986769 6.324178 7.376846 11 12 13 14 15 11 C 0.000000 12 H 1.084867 0.000000 13 H 1.082447 1.792454 0.000000 14 C 2.882276 2.705636 3.962193 0.000000 15 H 2.678675 2.109382 3.706646 1.083784 0.000000 16 H 3.950555 3.734407 5.025347 1.083763 1.810589 17 S 2.342489 2.517658 2.799043 3.107586 2.973542 18 O 2.893908 2.875723 3.720075 2.082618 2.198372 19 O 2.938117 2.802177 3.051547 4.143934 3.670199 16 17 18 19 16 H 0.000000 17 S 3.808688 0.000000 18 O 2.504376 1.453539 0.000000 19 O 4.851885 1.427888 2.596610 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708863 -1.152290 -0.450265 2 6 0 1.547801 -1.556917 0.117060 3 6 0 0.578837 -0.598983 0.645223 4 6 0 0.890417 0.820723 0.507031 5 6 0 2.149089 1.190431 -0.131372 6 6 0 3.021907 0.256066 -0.576969 7 1 0 3.438476 -1.868501 -0.828661 8 1 0 1.302199 -2.613651 0.214452 9 1 0 2.363343 2.255846 -0.223299 10 1 0 3.969072 0.527955 -1.037430 11 6 0 -0.636710 -1.025847 1.115072 12 1 0 -1.248117 -0.439177 1.792521 13 1 0 -0.901804 -2.074865 1.146388 14 6 0 -0.035875 1.778261 0.826136 15 1 0 -0.872018 1.615129 1.496091 16 1 0 0.082327 2.814811 0.532649 17 16 0 -1.987028 -0.175425 -0.599768 18 8 0 -1.449953 1.175089 -0.578806 19 8 0 -3.260923 -0.635014 -0.147184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202587 0.6902189 0.5913895 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3632019557 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005171 0.000182 0.002408 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.369617192467E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9999 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 -0.000010451 -0.000134383 -0.000147660 2 6 0.000105390 -0.000065661 0.000143295 3 6 -0.000530473 -0.000314741 -0.000152968 4 6 -0.000323241 0.000389946 0.000207986 5 6 0.000118581 0.000025729 -0.000065771 6 6 -0.000060813 0.000121870 0.000094241 7 1 -0.000025063 -0.000003996 0.000039148 8 1 -0.000086441 -0.000002915 0.000161348 9 1 0.000088297 0.000001868 -0.000131898 10 1 0.000017930 0.000003417 -0.000035318 11 6 0.000458487 0.000370637 -0.000190375 12 1 -0.000163626 -0.000041962 0.000472794 13 1 -0.000112525 0.000182116 0.000075371 14 6 0.000011770 -0.000094728 0.000132064 15 1 -0.000061899 -0.000069213 0.000208925 16 1 -0.000020971 0.000019538 -0.000004600 17 16 0.000121110 -0.000172355 -0.000504994 18 8 0.000244371 -0.000363506 -0.000356362 19 8 0.000229566 0.000148338 0.000054775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530473 RMS 0.000203114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001736545 RMS 0.000400039 Search for a saddle point. Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 10 13 17 18 20 21 22 23 24 26 27 28 29 30 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 --- -0.03879 0.00253 0.00614 0.00793 0.01046 Eigenvalues --- 0.01329 0.01770 0.01869 0.02062 0.02240 Eigenvalues --- 0.02272 0.02656 0.02816 0.03052 0.03209 Eigenvalues --- 0.03489 0.05794 0.07126 0.08007 0.08727 Eigenvalues --- 0.09090 0.10399 0.10610 0.10937 0.11149 Eigenvalues --- 0.11179 0.13398 0.14678 0.14819 0.16318 Eigenvalues --- 0.17868 0.21029 0.25768 0.26231 0.26381 Eigenvalues --- 0.26848 0.27380 0.27587 0.27879 0.28039 Eigenvalues --- 0.36009 0.38517 0.39322 0.42917 0.46541 Eigenvalues --- 0.50902 0.60527 0.65633 0.71613 0.72831 Eigenvalues --- 0.79788 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D28 D17 1 -0.70484 -0.32366 0.30165 0.25133 -0.23828 A27 D15 D18 R19 R18 1 -0.16111 0.12846 0.12290 0.11634 -0.11212 RFO step: Lambda0=1.081759899D-05 Lambda=-7.83834365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02496973 RMS(Int)= 0.00020588 Iteration 2 RMS(Cart)= 0.00034976 RMS(Int)= 0.00002966 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55892 0.00000 0.00000 0.00010 0.00011 2.55902 R2 2.73686 -0.00024 0.00000 -0.00030 -0.00027 2.73659 R3 2.06013 0.00000 0.00000 -0.00002 -0.00002 2.06010 R4 2.76151 -0.00009 0.00000 -0.00018 -0.00020 2.76131 R5 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R6 2.75909 0.00021 0.00000 -0.00061 -0.00064 2.75845 R7 2.59142 0.00047 0.00000 0.00033 0.00033 2.59175 R8 2.75699 0.00000 0.00000 -0.00031 -0.00031 2.75668 R9 2.58880 0.00059 0.00000 0.00064 0.00064 2.58944 R10 2.55875 -0.00003 0.00000 0.00013 0.00015 2.55890 R11 2.06098 0.00000 0.00000 0.00005 0.00005 2.06103 R12 2.05544 0.00000 0.00000 -0.00003 -0.00003 2.05541 R13 2.05010 0.00024 0.00000 0.00018 0.00018 2.05029 R14 2.04553 0.00016 0.00000 0.00016 0.00016 2.04569 R15 2.04805 0.00008 0.00000 0.00025 0.00026 2.04832 R16 2.04801 -0.00002 0.00000 0.00001 0.00001 2.04802 R17 3.93558 0.00053 0.00000 -0.00501 -0.00501 3.93057 R18 4.15432 0.00027 0.00000 0.02224 0.02223 4.17655 R19 2.74679 0.00010 0.00000 0.00016 0.00016 2.74695 R20 2.69832 0.00027 0.00000 -0.00033 -0.00033 2.69799 A1 2.10896 -0.00004 0.00000 -0.00009 -0.00014 2.10882 A2 2.12111 0.00002 0.00000 0.00001 0.00003 2.12114 A3 2.05311 0.00001 0.00000 0.00009 0.00011 2.05322 A4 2.12243 0.00014 0.00000 0.00017 0.00008 2.12251 A5 2.11844 -0.00007 0.00000 0.00007 0.00011 2.11855 A6 2.04219 -0.00008 0.00000 -0.00028 -0.00024 2.04195 A7 2.05071 -0.00007 0.00000 0.00034 0.00021 2.05092 A8 2.10311 -0.00050 0.00000 0.00008 0.00014 2.10326 A9 2.12265 0.00060 0.00000 -0.00053 -0.00047 2.12219 A10 2.06228 -0.00017 0.00000 -0.00002 -0.00014 2.06214 A11 2.10984 0.00106 0.00000 -0.00027 -0.00022 2.10962 A12 2.10383 -0.00088 0.00000 -0.00049 -0.00044 2.10339 A13 2.12381 0.00017 0.00000 0.00015 0.00008 2.12390 A14 2.04195 -0.00010 0.00000 -0.00003 0.00000 2.04196 A15 2.11734 -0.00008 0.00000 -0.00010 -0.00007 2.11727 A16 2.09777 -0.00004 0.00000 -0.00003 -0.00006 2.09770 A17 2.05820 0.00002 0.00000 0.00011 0.00012 2.05832 A18 2.12721 0.00002 0.00000 -0.00007 -0.00006 2.12716 A19 2.14740 -0.00016 0.00000 0.00003 0.00002 2.14742 A20 2.12782 -0.00011 0.00000 -0.00112 -0.00112 2.12670 A21 1.94764 0.00011 0.00000 0.00030 0.00030 1.94794 A22 2.16571 -0.00005 0.00000 -0.00166 -0.00166 2.16405 A23 2.13139 -0.00019 0.00000 0.00030 0.00029 2.13168 A24 1.67049 0.00174 0.00000 0.00072 0.00071 1.67120 A25 1.97742 0.00018 0.00000 0.00099 0.00100 1.97842 A26 1.73998 -0.00134 0.00000 -0.01204 -0.01204 1.72793 A27 2.24481 0.00017 0.00000 0.00221 0.00221 2.24703 A28 2.12905 0.00092 0.00000 -0.00085 -0.00088 2.12817 A29 1.87206 0.00071 0.00000 0.00632 0.00636 1.87842 D1 -0.02053 0.00009 0.00000 0.00495 0.00494 -0.01559 D2 3.13871 0.00021 0.00000 0.00774 0.00774 -3.13674 D3 3.12326 -0.00002 0.00000 0.00180 0.00180 3.12505 D4 -0.00068 0.00009 0.00000 0.00459 0.00459 0.00390 D5 -0.00453 -0.00002 0.00000 0.01213 0.01213 0.00760 D6 3.13831 -0.00003 0.00000 0.01155 0.01155 -3.13333 D7 3.13495 0.00008 0.00000 0.01516 0.01516 -3.13307 D8 -0.00540 0.00008 0.00000 0.01458 0.01458 0.00918 D9 0.02847 -0.00006 0.00000 -0.02763 -0.02763 0.00084 D10 3.04781 0.00026 0.00000 -0.02869 -0.02869 3.01912 D11 -3.13004 -0.00017 0.00000 -0.03030 -0.03030 3.12285 D12 -0.11070 0.00015 0.00000 -0.03136 -0.03136 -0.14206 D13 -0.01246 -0.00003 0.00000 0.03333 0.03333 0.02087 D14 3.00076 0.00004 0.00000 0.02646 0.02646 3.02722 D15 -3.03034 -0.00027 0.00000 0.03436 0.03435 -2.99599 D16 -0.01713 -0.00020 0.00000 0.02749 0.02749 0.01036 D17 2.78618 -0.00052 0.00000 -0.01038 -0.01037 2.77581 D18 0.04176 -0.00001 0.00000 -0.00793 -0.00793 0.03383 D19 -0.48279 -0.00024 0.00000 -0.01142 -0.01143 -0.49421 D20 3.05598 0.00027 0.00000 -0.00898 -0.00898 3.04700 D21 -0.01150 0.00010 0.00000 -0.01797 -0.01796 -0.02947 D22 -3.13997 0.00000 0.00000 -0.01968 -0.01968 3.12354 D23 -3.02518 -0.00012 0.00000 -0.01114 -0.01114 -3.03632 D24 0.12953 -0.00022 0.00000 -0.01285 -0.01285 0.11668 D25 0.39072 -0.00012 0.00000 0.00047 0.00048 0.39120 D26 -2.90148 -0.00063 0.00000 -0.00265 -0.00264 -2.90412 D27 -1.06497 -0.00114 0.00000 -0.01667 -0.01667 -1.08165 D28 -2.88230 0.00002 0.00000 -0.00653 -0.00653 -2.88883 D29 0.10869 -0.00050 0.00000 -0.00964 -0.00965 0.09904 D30 1.94519 -0.00100 0.00000 -0.02367 -0.02368 1.92151 D31 0.02056 -0.00007 0.00000 -0.00513 -0.00513 0.01543 D32 -3.12232 -0.00007 0.00000 -0.00453 -0.00453 -3.12685 D33 -3.13472 0.00003 0.00000 -0.00334 -0.00334 -3.13806 D34 0.00558 0.00004 0.00000 -0.00274 -0.00274 0.00284 D35 1.00047 0.00005 0.00000 -0.01677 -0.01678 0.98368 D36 -3.11854 0.00001 0.00000 -0.01910 -0.01908 -3.13762 D37 1.80619 0.00004 0.00000 0.02522 0.02519 1.83137 D38 1.31970 0.00002 0.00000 0.02230 0.02233 1.34203 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.089156 0.001800 NO RMS Displacement 0.025033 0.001200 NO Predicted change in Energy=-3.428222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739996 1.087123 -0.542947 2 6 0 -1.630092 1.534178 0.091128 3 6 0 -0.648621 0.612391 0.658752 4 6 0 -0.906017 -0.817479 0.517419 5 6 0 -2.105924 -1.233140 -0.200539 6 6 0 -2.985144 -0.331626 -0.698402 7 1 0 -3.479016 1.775944 -0.952610 8 1 0 -1.438883 2.599106 0.217083 9 1 0 -2.270740 -2.305692 -0.310033 10 1 0 -3.887571 -0.638348 -1.222411 11 6 0 0.534707 1.082484 1.168406 12 1 0 1.136644 0.524105 1.877654 13 1 0 0.765075 2.139873 1.195516 14 6 0 0.028983 -1.741755 0.903603 15 1 0 0.815769 -1.543887 1.622424 16 1 0 -0.038881 -2.784772 0.617135 17 16 0 1.979916 0.239699 -0.476838 18 8 0 1.494257 -1.129896 -0.439850 19 8 0 3.218917 0.761687 0.003543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354177 0.000000 3 C 2.458312 1.461223 0.000000 4 C 2.848748 2.497258 1.459711 0.000000 5 C 2.429591 2.823037 2.503617 1.458772 0.000000 6 C 1.448141 2.437364 2.862232 2.457039 1.354113 7 H 1.090160 2.136904 3.458537 3.937912 3.391988 8 H 2.134628 1.089265 2.183259 3.470908 3.912220 9 H 3.433023 3.913562 3.476353 2.182184 1.090652 10 H 2.180791 3.397273 3.948914 3.456698 2.138286 11 C 3.694920 2.459860 1.371496 2.471706 3.769491 12 H 4.604849 3.444815 2.163490 2.796882 4.233325 13 H 4.051674 2.706172 2.149384 3.463855 4.644225 14 C 4.214534 3.760902 2.461931 1.370273 2.456755 15 H 4.924887 4.219193 2.778964 2.171002 3.457752 16 H 4.861418 4.632706 3.451700 2.152234 2.710871 17 S 4.795838 3.876908 2.887503 3.230290 4.351975 18 O 4.780659 4.140143 2.972275 2.602937 3.609603 19 O 5.992763 4.910937 3.925487 4.446674 5.689897 6 7 8 9 10 6 C 0.000000 7 H 2.179537 0.000000 8 H 3.437765 2.491570 0.000000 9 H 2.134980 4.304950 5.002688 0.000000 10 H 1.087676 2.463436 4.306893 2.495318 0.000000 11 C 4.227769 4.592338 2.664623 4.640696 5.313550 12 H 4.935329 5.557140 3.700873 4.940040 6.017012 13 H 4.874358 4.770660 2.454722 5.589803 5.933970 14 C 3.693215 5.303375 4.633467 2.660763 4.590951 15 H 4.615490 6.008099 4.921670 3.720386 5.570861 16 H 4.053274 5.924421 5.577292 2.463809 4.775299 17 S 5.002731 5.690900 4.211474 4.957309 5.979485 18 O 4.557315 5.782757 4.789606 3.946461 5.460595 19 O 6.338646 6.841436 5.011667 6.296307 7.346104 11 12 13 14 15 11 C 0.000000 12 H 1.084964 0.000000 13 H 1.082532 1.792785 0.000000 14 C 2.881355 2.703666 3.961575 0.000000 15 H 2.680103 2.108245 3.708761 1.083923 0.000000 16 H 3.948236 3.730875 5.023245 1.083768 1.811305 17 S 2.346431 2.517067 2.807715 3.104499 2.990537 18 O 2.898594 2.869569 3.727937 2.079968 2.210137 19 O 2.943603 2.811512 3.056393 4.153675 3.702914 16 17 18 19 16 H 0.000000 17 S 3.797333 0.000000 18 O 2.491253 1.453623 0.000000 19 O 4.854597 1.427712 2.597910 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714391 -1.141445 -0.451954 2 6 0 1.565395 -1.555439 0.133037 3 6 0 0.584230 -0.604860 0.651581 4 6 0 0.885862 0.816889 0.515916 5 6 0 2.127692 1.196653 -0.148653 6 6 0 3.004133 0.269433 -0.602233 7 1 0 3.452519 -1.851850 -0.824702 8 1 0 1.340303 -2.614217 0.254772 9 1 0 2.325886 2.263843 -0.255173 10 1 0 3.937211 0.549248 -1.086082 11 6 0 -0.633076 -1.040623 1.109049 12 1 0 -1.251345 -0.462594 1.787851 13 1 0 -0.892600 -2.091372 1.130232 14 6 0 -0.040623 1.767725 0.855306 15 1 0 -0.864123 1.594734 1.538541 16 1 0 0.067969 2.806983 0.567725 17 16 0 -1.979355 -0.168925 -0.603673 18 8 0 -1.459452 1.187505 -0.550587 19 8 0 -3.252320 -0.655251 -0.177750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059292 0.6920680 0.5931125 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3533878794 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003397 -0.000239 -0.002011 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372213820975E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 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 -0.000058023 -0.000060766 0.000033210 2 6 0.000057204 -0.000018601 0.000038754 3 6 -0.000365697 -0.000127009 -0.000108336 4 6 0.000048580 0.000096806 -0.000011787 5 6 -0.000040204 -0.000003750 0.000078204 6 6 -0.000007626 0.000050008 0.000012035 7 1 -0.000001397 -0.000000858 -0.000002345 8 1 0.000050148 -0.000002631 -0.000084609 9 1 0.000046761 0.000002815 -0.000066400 10 1 -0.000021355 0.000002412 0.000036146 11 6 0.000165424 0.000202717 0.000112827 12 1 -0.000058643 -0.000025002 0.000219226 13 1 -0.000053602 0.000097538 0.000068428 14 6 -0.000025066 -0.000079636 -0.000027836 15 1 0.000011368 -0.000024570 -0.000020349 16 1 -0.000018442 0.000007462 0.000024353 17 16 0.000250830 -0.000118746 -0.000385845 18 8 -0.000041562 -0.000097344 -0.000025065 19 8 0.000061303 0.000099155 0.000109390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385845 RMS 0.000105864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919582 RMS 0.000207007 Search for a saddle point. Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 13 17 18 21 22 23 24 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04604 0.00498 0.00670 0.00826 0.01014 Eigenvalues --- 0.01312 0.01775 0.01881 0.01941 0.02239 Eigenvalues --- 0.02278 0.02705 0.02811 0.03051 0.03238 Eigenvalues --- 0.03536 0.05795 0.07129 0.08122 0.08769 Eigenvalues --- 0.09157 0.10401 0.10613 0.10937 0.11150 Eigenvalues --- 0.11179 0.13460 0.14678 0.14822 0.16330 Eigenvalues --- 0.18016 0.21235 0.25892 0.26232 0.26384 Eigenvalues --- 0.26870 0.27380 0.27589 0.27887 0.28040 Eigenvalues --- 0.36207 0.38575 0.39334 0.42928 0.46983 Eigenvalues --- 0.50963 0.61151 0.65637 0.71649 0.72874 Eigenvalues --- 0.80334 Eigenvectors required to have negative eigenvalues: R17 D25 D19 D28 D17 1 -0.72274 0.31079 -0.30262 0.26173 -0.22551 A27 R18 R19 D26 D18 1 -0.15251 -0.13945 0.11465 0.10764 0.10628 RFO step: Lambda0=4.223095250D-06 Lambda=-1.58919003D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733266 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00019 0.00019 2.55921 R2 2.73659 -0.00011 0.00000 -0.00034 -0.00034 2.73625 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76131 -0.00003 0.00000 -0.00027 -0.00027 2.76104 R5 2.05841 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75845 0.00015 0.00000 -0.00079 -0.00079 2.75766 R7 2.59175 0.00029 0.00000 0.00081 0.00081 2.59257 R8 2.75668 0.00003 0.00000 -0.00017 -0.00017 2.75651 R9 2.58944 0.00022 0.00000 0.00070 0.00070 2.59014 R10 2.55890 -0.00002 0.00000 0.00015 0.00015 2.55906 R11 2.06103 0.00000 0.00000 -0.00003 -0.00003 2.06100 R12 2.05541 0.00000 0.00000 -0.00002 -0.00002 2.05539 R13 2.05029 0.00012 0.00000 0.00027 0.00027 2.05055 R14 2.04569 0.00009 0.00000 0.00014 0.00014 2.04582 R15 2.04832 0.00002 0.00000 0.00002 0.00002 2.04833 R16 2.04802 -0.00001 0.00000 0.00004 0.00004 2.04806 R17 3.93057 0.00034 0.00000 -0.00602 -0.00602 3.92455 R18 4.17655 0.00000 0.00000 -0.00487 -0.00487 4.17168 R19 2.74695 0.00009 0.00000 0.00080 0.00080 2.74775 R20 2.69799 0.00013 0.00000 0.00038 0.00038 2.69836 A1 2.10882 -0.00001 0.00000 -0.00005 -0.00005 2.10877 A2 2.12114 0.00001 0.00000 -0.00006 -0.00006 2.12108 A3 2.05322 0.00000 0.00000 0.00011 0.00011 2.05333 A4 2.12251 0.00007 0.00000 -0.00002 -0.00003 2.12249 A5 2.11855 -0.00003 0.00000 -0.00011 -0.00011 2.11844 A6 2.04195 -0.00003 0.00000 0.00013 0.00014 2.04209 A7 2.05092 -0.00004 0.00000 0.00008 0.00007 2.05098 A8 2.10326 -0.00023 0.00000 -0.00029 -0.00028 2.10297 A9 2.12219 0.00028 0.00000 0.00033 0.00034 2.12253 A10 2.06214 -0.00009 0.00000 0.00015 0.00015 2.06229 A11 2.10962 0.00056 0.00000 0.00057 0.00058 2.11019 A12 2.10339 -0.00045 0.00000 -0.00049 -0.00049 2.10290 A13 2.12390 0.00009 0.00000 -0.00003 -0.00003 2.12387 A14 2.04196 -0.00005 0.00000 0.00007 0.00007 2.04203 A15 2.11727 -0.00004 0.00000 -0.00004 -0.00004 2.11723 A16 2.09770 -0.00001 0.00000 -0.00014 -0.00014 2.09756 A17 2.05832 0.00000 0.00000 0.00013 0.00014 2.05846 A18 2.12716 0.00001 0.00000 0.00000 0.00001 2.12716 A19 2.14742 -0.00008 0.00000 -0.00099 -0.00099 2.14643 A20 2.12670 -0.00004 0.00000 -0.00044 -0.00045 2.12626 A21 1.94794 0.00004 0.00000 -0.00004 -0.00004 1.94789 A22 2.16405 -0.00003 0.00000 0.00033 0.00033 2.16438 A23 2.13168 -0.00010 0.00000 -0.00054 -0.00054 2.13114 A24 1.67120 0.00092 0.00000 0.00185 0.00185 1.67305 A25 1.97842 0.00010 0.00000 -0.00023 -0.00023 1.97819 A26 1.72793 -0.00062 0.00000 0.00087 0.00087 1.72880 A27 2.24703 0.00011 0.00000 -0.00016 -0.00016 2.24686 A28 2.12817 0.00056 0.00000 0.00001 0.00001 2.12818 A29 1.87842 0.00041 0.00000 -0.00265 -0.00265 1.87577 D1 -0.01559 0.00000 0.00000 -0.00433 -0.00433 -0.01991 D2 -3.13674 0.00005 0.00000 -0.00446 -0.00446 -3.14119 D3 3.12505 -0.00003 0.00000 -0.00254 -0.00254 3.12251 D4 0.00390 0.00002 0.00000 -0.00267 -0.00267 0.00123 D5 0.00760 -0.00005 0.00000 -0.00296 -0.00296 0.00465 D6 -3.13333 -0.00004 0.00000 -0.00172 -0.00172 -3.13505 D7 -3.13307 -0.00002 0.00000 -0.00468 -0.00468 -3.13775 D8 0.00918 -0.00001 0.00000 -0.00344 -0.00344 0.00574 D9 0.00084 0.00009 0.00000 0.00920 0.00920 0.01004 D10 3.01912 0.00025 0.00000 0.01035 0.01035 3.02947 D11 3.12285 0.00004 0.00000 0.00932 0.00932 3.13217 D12 -0.14206 0.00021 0.00000 0.01047 0.01047 -0.13159 D13 0.02087 -0.00014 0.00000 -0.00702 -0.00702 0.01385 D14 3.02722 -0.00006 0.00000 -0.00508 -0.00508 3.02214 D15 -2.99599 -0.00027 0.00000 -0.00813 -0.00813 -3.00412 D16 0.01036 -0.00019 0.00000 -0.00619 -0.00619 0.00417 D17 2.77581 -0.00024 0.00000 -0.00419 -0.00419 2.77162 D18 0.03383 0.00001 0.00000 0.00044 0.00044 0.03427 D19 -0.49421 -0.00009 0.00000 -0.00301 -0.00301 -0.49723 D20 3.04700 0.00016 0.00000 0.00161 0.00161 3.04861 D21 -0.02947 0.00010 0.00000 0.00018 0.00018 -0.02929 D22 3.12354 0.00005 0.00000 0.00001 0.00001 3.12355 D23 -3.03632 -0.00006 0.00000 -0.00184 -0.00184 -3.03816 D24 0.11668 -0.00011 0.00000 -0.00200 -0.00200 0.11468 D25 0.39120 -0.00007 0.00000 0.00404 0.00404 0.39524 D26 -2.90412 -0.00034 0.00000 0.00040 0.00040 -2.90372 D27 -1.08165 -0.00049 0.00000 0.00255 0.00255 -1.07910 D28 -2.88883 0.00004 0.00000 0.00607 0.00607 -2.88275 D29 0.09904 -0.00023 0.00000 0.00243 0.00243 0.10147 D30 1.92151 -0.00038 0.00000 0.00459 0.00459 1.92610 D31 0.01543 0.00000 0.00000 0.00496 0.00496 0.02039 D32 -3.12685 -0.00001 0.00000 0.00368 0.00368 -3.12317 D33 -3.13806 0.00005 0.00000 0.00513 0.00513 -3.13293 D34 0.00284 0.00004 0.00000 0.00385 0.00385 0.00669 D35 0.98368 0.00007 0.00000 0.00587 0.00587 0.98956 D36 -3.13762 0.00006 0.00000 0.00599 0.00599 -3.13163 D37 1.83137 -0.00008 0.00000 -0.01291 -0.01291 1.81846 D38 1.34203 -0.00010 0.00000 -0.01183 -0.01182 1.33021 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.033605 0.001800 NO RMS Displacement 0.007330 0.001200 NO Predicted change in Energy=-5.843984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742169 1.086562 -0.542085 2 6 0 -1.628409 1.534072 0.085085 3 6 0 -0.648043 0.612799 0.655079 4 6 0 -0.904623 -0.816788 0.513736 5 6 0 -2.107359 -1.233181 -0.198858 6 6 0 -2.989837 -0.332157 -0.692041 7 1 0 -3.481518 1.775196 -0.951471 8 1 0 -1.433272 2.599167 0.203240 9 1 0 -2.271572 -2.305798 -0.308468 10 1 0 -3.896062 -0.639449 -1.209096 11 6 0 0.533746 1.083991 1.168437 12 1 0 1.131634 0.526704 1.882170 13 1 0 0.762455 2.141782 1.196716 14 6 0 0.031959 -1.741359 0.896679 15 1 0 0.818663 -1.545261 1.616088 16 1 0 -0.036737 -2.784010 0.609006 17 16 0 1.986592 0.239852 -0.473061 18 8 0 1.495275 -1.128353 -0.443452 19 8 0 3.222661 0.756228 0.021326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354278 0.000000 3 C 2.458254 1.461079 0.000000 4 C 2.848522 2.496828 1.459292 0.000000 5 C 2.429403 2.822712 2.503289 1.458680 0.000000 6 C 1.447961 2.437257 2.862109 2.457007 1.354194 7 H 1.090161 2.136962 3.458432 3.937716 3.391913 8 H 2.134641 1.089251 2.183209 3.470537 3.911901 9 H 3.432805 3.913201 3.475986 2.182136 1.090636 10 H 2.180709 3.397256 3.948785 3.456633 2.138354 11 C 3.695607 2.459906 1.371927 2.471942 3.770175 12 H 4.603998 3.444145 2.163426 2.797127 4.233077 13 H 4.052074 2.705783 2.149573 3.463921 4.644764 14 C 4.214613 3.760845 2.462283 1.370643 2.456649 15 H 4.925823 4.220713 2.780646 2.171536 3.457315 16 H 4.860628 4.631819 3.451685 2.152269 2.710201 17 S 4.804462 3.880046 2.890171 3.232549 4.359523 18 O 4.782416 4.138267 2.971900 2.602458 3.612449 19 O 6.000479 4.913450 3.924865 4.444245 5.693447 6 7 8 9 10 6 C 0.000000 7 H 2.179447 0.000000 8 H 3.437598 2.491506 0.000000 9 H 2.135016 4.304873 5.002327 0.000000 10 H 1.087667 2.463479 4.306816 2.495359 0.000000 11 C 4.228769 4.592834 2.663930 4.641306 5.314707 12 H 4.934645 5.556026 3.700358 4.940017 6.016108 13 H 4.875189 4.770786 2.453041 5.590337 5.935062 14 C 3.693390 5.303427 4.633350 2.660305 4.591061 15 H 4.615599 6.009106 4.923783 3.719124 5.570529 16 H 4.052790 5.923510 5.576160 2.462709 4.774833 17 S 5.013979 5.699683 4.209420 4.963808 5.993374 18 O 4.562011 5.784215 4.784245 3.948890 5.467335 19 O 6.347330 6.850595 5.010712 6.298521 7.357858 11 12 13 14 15 11 C 0.000000 12 H 1.085105 0.000000 13 H 1.082603 1.792935 0.000000 14 C 2.882403 2.706398 3.962630 0.000000 15 H 2.682263 2.112295 3.711242 1.083932 0.000000 16 H 3.949664 3.734550 5.024693 1.083788 1.811194 17 S 2.349010 2.521973 2.811406 3.101931 2.985838 18 O 2.901239 2.877493 3.731080 2.076782 2.207560 19 O 2.941693 2.808526 3.058418 4.145451 3.690437 16 17 18 19 16 H 0.000000 17 S 3.795849 0.000000 18 O 2.489162 1.454047 0.000000 19 O 4.847920 1.427911 2.598370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718936 -1.139098 -0.451329 2 6 0 1.565850 -1.555227 0.124255 3 6 0 0.584668 -0.606734 0.646169 4 6 0 0.885092 0.815172 0.514032 5 6 0 2.130176 1.197587 -0.142680 6 6 0 3.010575 0.272149 -0.592462 7 1 0 3.458112 -1.848196 -0.824490 8 1 0 1.337456 -2.614454 0.235352 9 1 0 2.327492 2.265170 -0.246695 10 1 0 3.947616 0.553907 -1.067421 11 6 0 -0.631688 -1.045123 1.104948 12 1 0 -1.247199 -0.470048 1.788971 13 1 0 -0.889239 -2.096459 1.124690 14 6 0 -0.043593 1.765209 0.851129 15 1 0 -0.867754 1.592130 1.533558 16 1 0 0.065823 2.804764 0.564862 17 16 0 -1.983988 -0.168513 -0.604054 18 8 0 -1.458718 1.186432 -0.554381 19 8 0 -3.254856 -0.650709 -0.166661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116482 0.6908903 0.5919740 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3218881277 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000757 0.000029 -0.000074 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372776352856E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 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 -0.000000916 0.000004458 0.000004003 2 6 -0.000000782 0.000000974 0.000000524 3 6 0.000022433 0.000006134 -0.000030003 4 6 -0.000005410 -0.000015554 0.000003786 5 6 0.000004257 -0.000002505 0.000006571 6 6 -0.000001761 -0.000002345 -0.000000660 7 1 -0.000001211 0.000000922 0.000001910 8 1 0.000000324 0.000001736 -0.000001357 9 1 0.000001039 -0.000001001 -0.000005466 10 1 0.000000224 -0.000000770 -0.000001338 11 6 -0.000000933 -0.000036484 0.000017663 12 1 0.000007440 0.000008288 -0.000023236 13 1 0.000017698 -0.000014117 -0.000023291 14 6 0.000032645 0.000026275 -0.000025889 15 1 -0.000001001 0.000010731 -0.000013929 16 1 0.000001114 0.000000940 -0.000007389 17 16 -0.000049382 0.000041280 0.000061763 18 8 -0.000025756 -0.000012458 0.000050879 19 8 -0.000000021 -0.000016504 -0.000014544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061763 RMS 0.000018681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000165016 RMS 0.000038552 Search for a saddle point. Step number 34 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 20 21 22 23 24 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04573 0.00508 0.00688 0.00834 0.00992 Eigenvalues --- 0.01294 0.01765 0.01873 0.02011 0.02240 Eigenvalues --- 0.02271 0.02692 0.02816 0.03050 0.03260 Eigenvalues --- 0.03639 0.05747 0.07148 0.08154 0.08785 Eigenvalues --- 0.09315 0.10404 0.10614 0.10937 0.11150 Eigenvalues --- 0.11178 0.13496 0.14678 0.14821 0.16337 Eigenvalues --- 0.18123 0.21320 0.25959 0.26233 0.26385 Eigenvalues --- 0.26885 0.27381 0.27593 0.27889 0.28041 Eigenvalues --- 0.36244 0.38616 0.39341 0.42932 0.47351 Eigenvalues --- 0.51010 0.61680 0.65636 0.71685 0.72845 Eigenvalues --- 0.81093 Eigenvectors required to have negative eigenvalues: R17 D25 D19 D28 D17 1 -0.70276 0.31337 -0.31266 0.26544 -0.22674 A27 D18 R19 R18 D26 1 -0.16243 0.13098 0.11537 -0.11386 0.10574 RFO step: Lambda0=2.938749250D-07 Lambda=-3.55576635D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057636 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00001 0.00000 -0.00003 -0.00003 2.55918 R2 2.73625 0.00002 0.00000 0.00007 0.00007 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76104 0.00000 0.00000 0.00003 0.00003 2.76107 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00004 0.00000 0.00014 0.00014 2.75781 R7 2.59257 0.00000 0.00000 -0.00012 -0.00012 2.59245 R8 2.75651 -0.00001 0.00000 0.00005 0.00005 2.75656 R9 2.59014 -0.00005 0.00000 -0.00017 -0.00017 2.58997 R10 2.55906 0.00001 0.00000 -0.00003 -0.00003 2.55903 R11 2.06100 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05055 -0.00002 0.00000 -0.00005 -0.00005 2.05050 R14 2.04582 -0.00001 0.00000 -0.00001 -0.00001 2.04581 R15 2.04833 -0.00001 0.00000 -0.00003 -0.00003 2.04831 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 3.92455 -0.00009 0.00000 0.00135 0.00135 3.92590 R18 4.17168 -0.00002 0.00000 -0.00097 -0.00097 4.17071 R19 2.74775 0.00001 0.00000 -0.00017 -0.00017 2.74758 R20 2.69836 -0.00001 0.00000 -0.00006 -0.00006 2.69830 A1 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 A4 2.12249 -0.00001 0.00000 -0.00001 -0.00001 2.12247 A5 2.11844 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04209 0.00001 0.00000 0.00000 0.00000 2.04208 A7 2.05098 0.00001 0.00000 0.00001 0.00001 2.05099 A8 2.10297 0.00005 0.00000 0.00007 0.00007 2.10305 A9 2.12253 -0.00006 0.00000 -0.00004 -0.00004 2.12249 A10 2.06229 0.00002 0.00000 -0.00004 -0.00004 2.06225 A11 2.11019 -0.00011 0.00000 -0.00002 -0.00002 2.11017 A12 2.10290 0.00009 0.00000 0.00007 0.00007 2.10297 A13 2.12387 -0.00002 0.00000 -0.00001 -0.00001 2.12386 A14 2.04203 0.00001 0.00000 0.00000 0.00000 2.04203 A15 2.11723 0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09756 0.00000 0.00000 0.00003 0.00003 2.09759 A17 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14643 0.00001 0.00000 0.00020 0.00020 2.14663 A20 2.12626 0.00001 0.00000 0.00012 0.00012 2.12638 A21 1.94789 -0.00001 0.00000 0.00007 0.00007 1.94796 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13114 0.00002 0.00000 0.00003 0.00003 2.13117 A24 1.67305 -0.00017 0.00000 0.00009 0.00009 1.67313 A25 1.97819 -0.00001 0.00000 0.00007 0.00007 1.97826 A26 1.72880 0.00012 0.00000 0.00038 0.00038 1.72918 A27 2.24686 -0.00003 0.00000 0.00002 0.00002 2.24689 A28 2.12818 -0.00010 0.00000 0.00013 0.00013 2.12831 A29 1.87577 -0.00007 0.00000 0.00059 0.00059 1.87636 D1 -0.01991 -0.00001 0.00000 -0.00032 -0.00032 -0.02023 D2 -3.14119 -0.00002 0.00000 -0.00017 -0.00017 -3.14137 D3 3.12251 0.00000 0.00000 -0.00030 -0.00030 3.12222 D4 0.00123 -0.00001 0.00000 -0.00015 -0.00015 0.00108 D5 0.00465 0.00001 0.00000 0.00035 0.00035 0.00500 D6 -3.13505 0.00001 0.00000 0.00046 0.00046 -3.13459 D7 -3.13775 0.00000 0.00000 0.00034 0.00034 -3.13741 D8 0.00574 0.00000 0.00000 0.00044 0.00044 0.00618 D9 0.01004 0.00000 0.00000 -0.00005 -0.00005 0.00999 D10 3.02947 -0.00003 0.00000 0.00038 0.00038 3.02985 D11 3.13217 0.00000 0.00000 -0.00019 -0.00019 3.13198 D12 -0.13159 -0.00002 0.00000 0.00024 0.00024 -0.13135 D13 0.01385 0.00002 0.00000 0.00038 0.00038 0.01423 D14 3.02214 0.00000 0.00000 0.00049 0.00049 3.02263 D15 -3.00412 0.00004 0.00000 -0.00006 -0.00006 -3.00419 D16 0.00417 0.00002 0.00000 0.00004 0.00004 0.00421 D17 2.77162 0.00003 0.00000 0.00034 0.00034 2.77196 D18 0.03427 -0.00002 0.00000 -0.00086 -0.00086 0.03341 D19 -0.49723 0.00001 0.00000 0.00079 0.00079 -0.49644 D20 3.04861 -0.00004 0.00000 -0.00040 -0.00040 3.04820 D21 -0.02929 -0.00002 0.00000 -0.00036 -0.00036 -0.02964 D22 3.12355 -0.00002 0.00000 -0.00053 -0.00053 3.12302 D23 -3.03816 0.00001 0.00000 -0.00046 -0.00046 -3.03861 D24 0.11468 0.00001 0.00000 -0.00063 -0.00063 0.11405 D25 0.39524 0.00002 0.00000 -0.00100 -0.00100 0.39423 D26 -2.90372 0.00006 0.00000 -0.00023 -0.00023 -2.90395 D27 -1.07910 0.00010 0.00000 0.00029 0.00029 -1.07881 D28 -2.88275 0.00000 0.00000 -0.00090 -0.00090 -2.88366 D29 0.10147 0.00004 0.00000 -0.00013 -0.00013 0.10134 D30 1.92610 0.00008 0.00000 0.00039 0.00039 1.92649 D31 0.02039 0.00001 0.00000 -0.00001 -0.00001 0.02038 D32 -3.12317 0.00001 0.00000 -0.00012 -0.00012 -3.12329 D33 -3.13293 0.00000 0.00000 0.00017 0.00017 -3.13276 D34 0.00669 0.00000 0.00000 0.00006 0.00006 0.00675 D35 0.98956 -0.00001 0.00000 -0.00130 -0.00130 0.98825 D36 -3.13163 -0.00001 0.00000 -0.00116 -0.00116 -3.13279 D37 1.81846 0.00002 0.00000 0.00217 0.00217 1.82063 D38 1.33021 0.00002 0.00000 0.00176 0.00176 1.33196 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-3.084892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742225 1.086625 -0.541951 2 6 0 -1.628390 1.534063 0.085102 3 6 0 -0.648033 0.612708 0.655018 4 6 0 -0.904774 -0.816938 0.513770 5 6 0 -2.107424 -1.233213 -0.199093 6 6 0 -2.989827 -0.332108 -0.692218 7 1 0 -3.481708 1.775292 -0.951040 8 1 0 -1.433222 2.599146 0.203348 9 1 0 -2.271520 -2.305812 -0.309079 10 1 0 -3.895925 -0.639303 -1.209561 11 6 0 0.533622 1.083737 1.168663 12 1 0 1.131684 0.526294 1.882086 13 1 0 0.762769 2.141436 1.196611 14 6 0 0.031499 -1.741503 0.897148 15 1 0 0.818504 -1.545122 1.616130 16 1 0 -0.037305 -2.784228 0.609797 17 16 0 1.986608 0.240021 -0.473025 18 8 0 1.496188 -1.128393 -0.442542 19 8 0 3.222863 0.757294 0.019866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848565 2.496914 1.459368 0.000000 5 C 2.429439 2.822775 2.503349 1.458706 0.000000 6 C 1.447995 2.437280 2.862119 2.457013 1.354178 7 H 1.090162 2.136953 3.458430 3.937755 3.391930 8 H 2.134638 1.089254 2.183224 3.470627 3.911967 9 H 3.432844 3.913264 3.476055 2.182160 1.090639 10 H 2.180723 3.397262 3.948796 3.456646 2.138343 11 C 3.695589 2.459918 1.371863 2.471930 3.770165 12 H 4.604030 3.444236 2.163459 2.797092 4.233083 13 H 4.052185 2.705919 2.149580 3.463950 4.644810 14 C 4.214601 3.760849 2.462255 1.370550 2.456643 15 H 4.925667 4.220512 2.780413 2.171437 3.457366 16 H 4.860722 4.631900 3.451697 2.152198 2.710229 17 S 4.804513 3.879982 2.890105 3.232803 4.359651 18 O 4.783339 4.138849 2.972164 2.603106 3.613347 19 O 6.000530 4.913479 3.925322 4.445170 5.694033 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437632 2.491514 0.000000 9 H 2.135010 4.304890 5.002394 0.000000 10 H 1.087670 2.463469 4.306829 2.495357 0.000000 11 C 4.228734 4.592850 2.663977 4.641292 5.314669 12 H 4.934648 5.556076 3.700489 4.940023 6.016124 13 H 4.875251 4.770959 2.453252 5.590352 5.935116 14 C 3.693358 5.303421 4.633358 2.660325 4.591049 15 H 4.615546 6.008938 4.923534 3.719319 5.570537 16 H 4.052842 5.923627 5.576245 2.462709 4.774905 17 S 5.014009 5.699828 4.209298 4.963849 5.993320 18 O 4.562976 5.785276 4.784681 3.949653 5.468310 19 O 6.347549 6.850566 5.010510 6.299132 7.357928 11 12 13 14 15 11 C 0.000000 12 H 1.085078 0.000000 13 H 1.082597 1.792947 0.000000 14 C 2.882331 2.706180 3.962531 0.000000 15 H 2.681844 2.111771 3.710770 1.083918 0.000000 16 H 3.949613 3.734275 5.024603 1.083780 1.811215 17 S 2.349078 2.521784 2.810845 3.102622 2.985929 18 O 2.901041 2.876586 3.730484 2.077496 2.207046 19 O 2.942502 2.809672 3.058209 4.147097 3.691899 16 17 18 19 16 H 0.000000 17 S 3.796684 0.000000 18 O 2.490142 1.453959 0.000000 19 O 4.849648 1.427879 2.598276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718856 -1.139555 -0.451038 2 6 0 1.565707 -1.555282 0.124671 3 6 0 0.584697 -0.606415 0.646276 4 6 0 0.885434 0.815465 0.513732 5 6 0 2.130426 1.197396 -0.143496 6 6 0 3.010597 0.271625 -0.592989 7 1 0 3.458034 -1.848902 -0.823723 8 1 0 1.337164 -2.614431 0.236237 9 1 0 2.327757 2.264905 -0.248273 10 1 0 3.947510 0.553017 -1.068423 11 6 0 -0.631543 -1.044347 1.105607 12 1 0 -1.247079 -0.468808 1.789173 13 1 0 -0.889634 -2.095543 1.125378 14 6 0 -0.042822 1.765713 0.851041 15 1 0 -0.867229 1.592684 1.533164 16 1 0 0.066784 2.805231 0.564737 17 16 0 -1.984039 -0.168578 -0.603764 18 8 0 -1.459537 1.186559 -0.553768 19 8 0 -3.255062 -0.651374 -0.167592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113637 0.6908136 0.5919040 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3130438246 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 -0.000029 0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.372777429766E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9999 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 0.000001910 0.000003018 0.000001384 2 6 -0.000004455 0.000001635 -0.000001043 3 6 0.000017828 0.000006032 0.000009517 4 6 0.000005978 -0.000012358 0.000000269 5 6 -0.000001003 0.000001282 -0.000005756 6 6 0.000001685 -0.000004186 -0.000000906 7 1 0.000001230 0.000000121 -0.000002250 8 1 0.000000614 0.000000085 -0.000001090 9 1 -0.000001634 -0.000000157 0.000002355 10 1 -0.000001606 -0.000000095 0.000002745 11 6 0.000000839 0.000002233 -0.000007176 12 1 -0.000000551 -0.000000613 -0.000005844 13 1 -0.000003831 -0.000001845 0.000002164 14 6 -0.000003729 0.000009158 -0.000000921 15 1 -0.000003631 -0.000002241 0.000004128 16 1 0.000006408 0.000001015 -0.000003416 17 16 -0.000004498 -0.000010219 0.000011321 18 8 -0.000003603 0.000007159 -0.000004753 19 8 -0.000007951 -0.000000024 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017828 RMS 0.000005063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031452 RMS 0.000007026 Search for a saddle point. Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 17 18 21 22 23 24 26 27 28 29 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 --- -0.04253 0.00512 0.00659 0.00890 0.01065 Eigenvalues --- 0.01327 0.01740 0.01844 0.02105 0.02237 Eigenvalues --- 0.02276 0.02683 0.02809 0.03050 0.03205 Eigenvalues --- 0.03639 0.05683 0.07144 0.08168 0.08781 Eigenvalues --- 0.09414 0.10408 0.10616 0.10937 0.11150 Eigenvalues --- 0.11179 0.13521 0.14678 0.14821 0.16339 Eigenvalues --- 0.18225 0.21352 0.25989 0.26234 0.26386 Eigenvalues --- 0.26894 0.27382 0.27596 0.27892 0.28041 Eigenvalues --- 0.36274 0.38676 0.39348 0.42948 0.47614 Eigenvalues --- 0.51069 0.62123 0.65636 0.71705 0.72847 Eigenvalues --- 0.81651 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D28 D17 1 -0.69598 -0.32472 0.31422 0.26694 -0.23942 A27 R18 D18 R19 D26 1 -0.17070 -0.13292 0.13245 0.11903 0.09654 RFO step: Lambda0=4.556977597D-09 Lambda=-1.92061691D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015706 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59245 -0.00001 0.00000 -0.00004 -0.00004 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58997 -0.00001 0.00000 -0.00004 -0.00004 2.58993 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04804 R17 3.92590 -0.00002 0.00000 0.00021 0.00021 3.92611 R18 4.17071 0.00000 0.00000 0.00043 0.00043 4.17114 R19 2.74758 -0.00001 0.00000 -0.00006 -0.00006 2.74753 R20 2.69830 -0.00001 0.00000 -0.00003 -0.00003 2.69827 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05097 A8 2.10305 0.00000 0.00000 -0.00003 -0.00003 2.10302 A9 2.12249 0.00001 0.00000 0.00004 0.00004 2.12253 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A12 2.10297 0.00001 0.00000 0.00002 0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94796 0.00000 0.00000 0.00003 0.00003 1.94799 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13117 0.00001 0.00000 0.00006 0.00006 2.13123 A24 1.67313 -0.00003 0.00000 -0.00009 -0.00009 1.67304 A25 1.97826 -0.00001 0.00000 -0.00004 -0.00004 1.97822 A26 1.72918 0.00001 0.00000 -0.00018 -0.00018 1.72900 A27 2.24689 0.00001 0.00000 0.00011 0.00011 2.24700 A28 2.12831 -0.00003 0.00000 -0.00012 -0.00012 2.12819 A29 1.87636 -0.00002 0.00000 -0.00011 -0.00011 1.87625 D1 -0.02023 0.00000 0.00000 0.00010 0.00010 -0.02013 D2 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D3 3.12222 0.00000 0.00000 0.00013 0.00013 3.12234 D4 0.00108 0.00000 0.00000 0.00004 0.00004 0.00112 D5 0.00500 0.00000 0.00000 -0.00016 -0.00016 0.00485 D6 -3.13459 0.00000 0.00000 -0.00022 -0.00022 -3.13481 D7 -3.13741 0.00000 0.00000 -0.00018 -0.00018 -3.13759 D8 0.00618 0.00000 0.00000 -0.00024 -0.00024 0.00594 D9 0.00999 0.00000 0.00000 0.00004 0.00004 0.01003 D10 3.02985 0.00000 0.00000 -0.00001 -0.00001 3.02984 D11 3.13198 0.00000 0.00000 0.00012 0.00012 3.13210 D12 -0.13135 0.00000 0.00000 0.00008 0.00008 -0.13127 D13 0.01423 0.00000 0.00000 -0.00013 -0.00013 0.01410 D14 3.02263 0.00000 0.00000 -0.00008 -0.00008 3.02255 D15 -3.00419 0.00001 0.00000 -0.00008 -0.00008 -3.00427 D16 0.00421 0.00000 0.00000 -0.00002 -0.00002 0.00419 D17 2.77196 0.00001 0.00000 0.00035 0.00035 2.77230 D18 0.03341 0.00001 0.00000 0.00019 0.00019 0.03360 D19 -0.49644 0.00000 0.00000 0.00029 0.00029 -0.49614 D20 3.04820 0.00000 0.00000 0.00014 0.00014 3.04834 D21 -0.02964 0.00000 0.00000 0.00008 0.00008 -0.02956 D22 3.12302 0.00000 0.00000 0.00018 0.00018 3.12320 D23 -3.03861 0.00000 0.00000 0.00003 0.00003 -3.03858 D24 0.11405 0.00000 0.00000 0.00012 0.00012 0.11418 D25 0.39423 0.00000 0.00000 -0.00001 -0.00001 0.39422 D26 -2.90395 0.00001 0.00000 0.00016 0.00016 -2.90379 D27 -1.07881 0.00001 0.00000 -0.00011 -0.00011 -1.07891 D28 -2.88366 0.00000 0.00000 0.00004 0.00004 -2.88361 D29 0.10134 0.00001 0.00000 0.00022 0.00022 0.10156 D30 1.92649 0.00001 0.00000 -0.00005 -0.00005 1.92644 D31 0.02038 0.00000 0.00000 0.00006 0.00006 0.02044 D32 -3.12329 0.00000 0.00000 0.00012 0.00012 -3.12317 D33 -3.13276 0.00000 0.00000 -0.00004 -0.00004 -3.13280 D34 0.00675 0.00000 0.00000 0.00003 0.00003 0.00678 D35 0.98825 -0.00001 0.00000 0.00009 0.00009 0.98835 D36 -3.13279 0.00000 0.00000 0.00009 0.00009 -3.13271 D37 1.82063 0.00000 0.00000 -0.00002 -0.00002 1.82061 D38 1.33196 0.00000 0.00000 0.00007 0.00007 1.33203 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-7.324584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,18) 2.0775 -DE/DX = 0.0 ! ! R18 R(15,18) 2.207 -DE/DX = 0.0 ! ! R19 R(17,18) 1.454 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6088 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5133 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.4958 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.6097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9039 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4915 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9996 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8774 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.9926 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.8324 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,14,15) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,14,16) 122.1072 -DE/DX = 0.0 ! ! A24 A(4,14,18) 95.8636 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3458 -DE/DX = 0.0 ! ! A26 A(16,14,18) 99.0747 -DE/DX = 0.0 ! ! A27 A(18,17,19) 128.7371 -DE/DX = 0.0 ! ! A28 A(14,18,17) 121.9434 -DE/DX = 0.0 ! ! A29 A(15,18,17) 107.5077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1592 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9871 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8898 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0618 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2866 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5989 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7605 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.354 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5724 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 173.5975 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4493 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -7.5255 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8154 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 173.1839 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -172.1272 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) 0.2413 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 158.8214 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 1.9143 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -28.4437 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) 174.6492 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6985 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.936 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.0997 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 6.5348 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) 22.5879 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) -166.3843 -DE/DX = 0.0 ! ! D27 D(3,4,14,18) -61.811 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) -165.2213 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) 5.8064 -DE/DX = 0.0 ! ! D30 D(5,4,14,18) 110.3798 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1677 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9514 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.494 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3869 -DE/DX = 0.0 ! ! D35 D(4,14,18,17) 56.6228 -DE/DX = 0.0 ! ! D36 D(16,14,18,17) -179.4958 -DE/DX = 0.0 ! ! D37 D(19,17,18,14) 104.3144 -DE/DX = 0.0 ! ! D38 D(19,17,18,15) 76.3159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742225 1.086625 -0.541951 2 6 0 -1.628390 1.534063 0.085102 3 6 0 -0.648033 0.612708 0.655018 4 6 0 -0.904774 -0.816938 0.513770 5 6 0 -2.107424 -1.233213 -0.199093 6 6 0 -2.989827 -0.332108 -0.692218 7 1 0 -3.481708 1.775292 -0.951040 8 1 0 -1.433222 2.599146 0.203348 9 1 0 -2.271520 -2.305812 -0.309079 10 1 0 -3.895925 -0.639303 -1.209561 11 6 0 0.533622 1.083737 1.168663 12 1 0 1.131684 0.526294 1.882086 13 1 0 0.762769 2.141436 1.196611 14 6 0 0.031499 -1.741503 0.897148 15 1 0 0.818504 -1.545122 1.616130 16 1 0 -0.037305 -2.784228 0.609797 17 16 0 1.986608 0.240021 -0.473025 18 8 0 1.496188 -1.128393 -0.442542 19 8 0 3.222863 0.757294 0.019866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848565 2.496914 1.459368 0.000000 5 C 2.429439 2.822775 2.503349 1.458706 0.000000 6 C 1.447995 2.437280 2.862119 2.457013 1.354178 7 H 1.090162 2.136953 3.458430 3.937755 3.391930 8 H 2.134638 1.089254 2.183224 3.470627 3.911967 9 H 3.432844 3.913264 3.476055 2.182160 1.090639 10 H 2.180723 3.397262 3.948796 3.456646 2.138343 11 C 3.695589 2.459918 1.371863 2.471930 3.770165 12 H 4.604030 3.444236 2.163459 2.797092 4.233083 13 H 4.052185 2.705919 2.149580 3.463950 4.644810 14 C 4.214601 3.760849 2.462255 1.370550 2.456643 15 H 4.925667 4.220512 2.780413 2.171437 3.457366 16 H 4.860722 4.631900 3.451697 2.152198 2.710229 17 S 4.804513 3.879982 2.890105 3.232803 4.359651 18 O 4.783339 4.138849 2.972164 2.603106 3.613347 19 O 6.000530 4.913479 3.925322 4.445170 5.694033 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437632 2.491514 0.000000 9 H 2.135010 4.304890 5.002394 0.000000 10 H 1.087670 2.463469 4.306829 2.495357 0.000000 11 C 4.228734 4.592850 2.663977 4.641292 5.314669 12 H 4.934648 5.556076 3.700489 4.940023 6.016124 13 H 4.875251 4.770959 2.453252 5.590352 5.935116 14 C 3.693358 5.303421 4.633358 2.660325 4.591049 15 H 4.615546 6.008938 4.923534 3.719319 5.570537 16 H 4.052842 5.923627 5.576245 2.462709 4.774905 17 S 5.014009 5.699828 4.209298 4.963849 5.993320 18 O 4.562976 5.785276 4.784681 3.949653 5.468310 19 O 6.347549 6.850566 5.010510 6.299132 7.357928 11 12 13 14 15 11 C 0.000000 12 H 1.085078 0.000000 13 H 1.082597 1.792947 0.000000 14 C 2.882331 2.706180 3.962531 0.000000 15 H 2.681844 2.111771 3.710770 1.083918 0.000000 16 H 3.949613 3.734275 5.024603 1.083780 1.811215 17 S 2.349078 2.521784 2.810845 3.102622 2.985929 18 O 2.901041 2.876586 3.730484 2.077496 2.207046 19 O 2.942502 2.809672 3.058209 4.147097 3.691899 16 17 18 19 16 H 0.000000 17 S 3.796684 0.000000 18 O 2.490142 1.453959 0.000000 19 O 4.849648 1.427879 2.598276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718856 -1.139555 -0.451038 2 6 0 1.565707 -1.555282 0.124671 3 6 0 0.584697 -0.606415 0.646276 4 6 0 0.885434 0.815465 0.513732 5 6 0 2.130426 1.197396 -0.143496 6 6 0 3.010597 0.271625 -0.592989 7 1 0 3.458034 -1.848902 -0.823723 8 1 0 1.337164 -2.614431 0.236237 9 1 0 2.327757 2.264905 -0.248273 10 1 0 3.947510 0.553017 -1.068423 11 6 0 -0.631543 -1.044347 1.105607 12 1 0 -1.247079 -0.468808 1.789173 13 1 0 -0.889634 -2.095543 1.125378 14 6 0 -0.042822 1.765713 0.851041 15 1 0 -0.867229 1.592684 1.533164 16 1 0 0.066784 2.805231 0.564737 17 16 0 -1.984039 -0.168578 -0.603764 18 8 0 -1.459537 1.186559 -0.553768 19 8 0 -3.255062 -0.651374 -0.167592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113637 0.6908136 0.5919040 ********************************************************************** 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) 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29045 -0.16783 0.37551 -0.14887 2 1PX -0.00532 -0.08269 0.03731 -0.01595 0.09562 3 1PY 0.00230 0.06405 -0.03369 0.06206 0.10135 4 1PZ 0.00229 0.04142 -0.01938 0.00850 -0.04710 5 2 C 1S 0.02044 0.31358 -0.15222 0.15303 -0.36896 6 1PX -0.01010 0.00935 -0.02581 0.16206 0.04618 7 1PY 0.00878 0.11235 -0.04608 0.01500 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06747 0.38697 -0.10588 -0.27090 -0.31985 10 1PX -0.02935 0.04241 -0.05035 0.15109 0.04395 11 1PY 0.00787 0.04435 0.00589 -0.07192 0.19085 12 1PZ -0.00164 -0.03435 0.01765 -0.06424 -0.00617 13 4 C 1S 0.04702 0.38668 -0.09368 -0.29625 0.27739 14 1PX -0.02074 0.01404 -0.05371 0.17128 0.05061 15 1PY -0.01160 -0.05884 0.02783 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03553 17 5 C 1S 0.01234 0.31338 -0.14628 0.12570 0.39195 18 1PX -0.00714 -0.03504 -0.00820 0.14049 -0.02505 19 1PY -0.00487 -0.10198 0.05332 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28453 -0.16333 0.35596 0.19457 22 1PX -0.00475 -0.10054 0.04685 -0.03776 -0.05234 23 1PY -0.00079 -0.01983 0.01452 -0.06052 0.13276 24 1PZ 0.00206 0.05063 -0.02432 0.01931 0.02718 25 7 H 1S 0.00148 0.08378 -0.05252 0.14490 -0.06083 26 8 H 1S 0.00777 0.09561 -0.04687 0.04020 -0.16973 27 9 H 1S 0.00348 0.09745 -0.04399 0.02712 0.18069 28 10 H 1S 0.00115 0.08088 -0.05035 0.13528 0.07829 29 11 C 1S 0.09247 0.17711 -0.02928 -0.29948 -0.30795 30 1PX -0.01509 0.09345 -0.01911 -0.07318 -0.10422 31 1PY 0.02790 0.04498 0.00932 -0.06394 0.01429 32 1PZ -0.02721 -0.03524 0.00457 0.01835 0.03989 33 12 H 1S 0.05519 0.06382 -0.00556 -0.13605 -0.09489 34 13 H 1S 0.03373 0.05443 -0.01879 -0.10067 -0.13833 35 14 C 1S 0.03902 0.20250 0.00429 -0.35200 0.29778 36 1PX -0.00704 0.05693 -0.03668 -0.04907 0.08985 37 1PY -0.02376 -0.08027 0.00039 0.08843 -0.01650 38 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03659 39 15 H 1S 0.03050 0.07831 0.01722 -0.15477 0.09020 40 16 H 1S 0.00919 0.06775 0.00094 -0.12347 0.14048 41 17 S 1S 0.62413 -0.03481 0.04123 0.03670 -0.00783 42 1PX -0.15327 0.15548 0.28716 -0.00745 -0.03909 43 1PY 0.12464 0.09531 0.32017 0.08976 0.01915 44 1PZ 0.11733 -0.01001 -0.05764 -0.04701 -0.01499 45 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 46 1D+1 -0.02965 0.01632 0.02716 -0.00320 -0.00484 47 1D-1 -0.01113 0.00664 0.01363 0.00007 0.00207 48 1D+2 0.00545 -0.02477 -0.07263 -0.01775 0.00298 49 1D-2 0.07479 -0.00617 0.00816 0.01073 0.00621 50 18 O 1S 0.40297 0.17213 0.59214 0.15136 0.03340 51 1PX -0.10519 0.01917 -0.04832 -0.06494 0.01664 52 1PY -0.21446 -0.04573 -0.17581 -0.05217 0.01445 53 1PZ 0.01631 0.01602 -0.00724 -0.04665 0.01549 54 19 O 1S 0.47657 -0.24388 -0.49704 -0.03442 0.04952 55 1PX 0.23623 -0.07408 -0.13657 -0.01029 0.00386 56 1PY 0.11711 -0.02569 -0.02516 0.01212 0.00986 57 1PZ -0.06830 0.03241 0.05104 -0.00946 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30817 0.26574 0.10560 0.14541 -0.19175 2 1PX -0.08556 0.18384 0.14761 0.00136 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11661 0.12764 4 1PZ 0.04255 -0.09418 -0.07208 -0.00367 0.02520 5 2 C 1S 0.26832 -0.20910 -0.29716 -0.04866 0.12728 6 1PX 0.17808 0.11895 0.02563 0.16423 -0.19340 7 1PY -0.03352 -0.05228 0.20079 -0.04617 0.03842 8 1PZ -0.08745 -0.06513 -0.00816 -0.09059 0.09387 9 3 C 1S -0.15309 -0.16655 0.20026 -0.16260 0.13015 10 1PX 0.14890 -0.23834 0.02315 -0.05170 0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09737 -0.10792 12 1PZ -0.06093 0.10571 0.00151 0.00068 -0.07645 13 4 C 1S 0.10518 -0.20155 0.22713 0.13988 -0.15581 14 1PX -0.14442 -0.18321 -0.10338 0.08940 -0.12489 15 1PY 0.13548 0.11250 -0.28260 0.08295 -0.06003 16 1PZ 0.06295 0.08344 0.06119 -0.03756 0.06836 17 5 C 1S -0.29638 -0.17197 -0.28256 0.08109 -0.10917 18 1PX -0.14321 0.15736 -0.06828 -0.15535 0.19428 19 1PY 0.05004 -0.02312 -0.18796 0.05887 -0.06537 20 1PZ 0.07048 -0.08486 0.03768 0.08280 -0.10094 21 6 C 1S -0.25337 0.30968 0.09791 -0.16777 0.18873 22 1PX 0.03510 0.12680 0.06213 -0.05786 0.07495 23 1PY -0.20857 -0.13697 -0.22855 -0.06905 0.10494 24 1PZ -0.01925 -0.06663 -0.03094 0.02955 -0.03906 25 7 H 1S 0.15553 0.17755 0.05645 0.11268 -0.16631 26 8 H 1S 0.11188 -0.08052 -0.25494 -0.02145 0.06551 27 9 H 1S -0.12271 -0.06708 -0.24895 0.04955 -0.06185 28 10 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15278 29 11 C 1S -0.32728 0.32721 -0.16773 0.10095 -0.24095 30 1PX -0.03949 -0.09164 0.07833 -0.16432 0.11442 31 1PY 0.00042 0.01057 0.15467 0.00905 0.03072 32 1PZ 0.01144 0.05288 -0.03180 0.01546 -0.11700 33 12 H 1S -0.12880 0.21035 -0.07593 0.10790 -0.17718 34 13 H 1S -0.14469 0.15788 -0.17706 0.06746 -0.15042 35 14 C 1S 0.37826 0.26299 -0.15397 -0.11641 0.20961 36 1PX 0.01655 -0.09877 0.03092 0.14314 -0.11429 37 1PY 0.00057 0.04044 -0.18317 -0.06416 0.09306 38 1PZ -0.00077 0.05377 0.00328 -0.01972 0.09786 39 15 H 1S 0.16105 0.18874 -0.07484 -0.11665 0.17105 40 16 H 1S 0.17368 0.12866 -0.17567 -0.08340 0.13065 41 17 S 1S -0.03711 0.01419 0.00792 0.41392 0.31699 42 1PX -0.04397 0.04526 -0.00499 0.07479 0.00701 43 1PY 0.01865 -0.04693 0.01637 -0.03752 -0.00532 44 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04348 45 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 46 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00162 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 49 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 50 18 O 1S 0.05050 -0.04619 -0.03666 -0.41145 -0.30345 51 1PX 0.03125 0.04680 -0.00922 -0.08623 -0.05596 52 1PY 0.03599 0.02006 -0.03587 -0.24658 -0.16210 53 1PZ 0.03223 0.06666 -0.02040 -0.03964 0.01661 54 19 O 1S 0.06761 -0.04543 0.00984 -0.41212 -0.29642 55 1PX -0.00663 0.01564 -0.00521 0.19167 0.15648 56 1PY 0.00847 -0.01254 0.00731 0.05161 0.06853 57 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07749 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.03269 -0.03113 0.18268 0.00426 -0.02843 2 1PX 0.27515 -0.12695 0.10999 0.00962 0.16913 3 1PY -0.18980 -0.27660 -0.12774 0.00341 -0.10030 4 1PZ -0.14152 0.06507 -0.05642 -0.09734 -0.02890 5 2 C 1S 0.00752 0.07970 -0.17719 -0.00424 0.00147 6 1PX -0.12527 0.20478 0.06594 -0.09701 -0.06564 7 1PY -0.25009 -0.18301 0.20867 0.02374 -0.07557 8 1PZ 0.05741 -0.09873 -0.03373 -0.08256 0.11043 9 3 C 1S 0.10300 -0.02736 0.21073 0.00370 0.03512 10 1PX -0.15025 -0.07586 -0.14925 -0.06059 0.17247 11 1PY -0.07303 0.27014 -0.03600 -0.01855 0.08691 12 1PZ 0.06406 0.05655 0.06070 -0.23566 0.05463 13 4 C 1S 0.09592 -0.01550 -0.21244 -0.01715 0.06751 14 1PX -0.11850 -0.18832 0.11579 -0.07684 0.14040 15 1PY 0.14139 -0.20250 -0.13189 -0.00401 -0.14856 16 1PZ 0.05575 0.10833 -0.04905 -0.23939 0.02318 17 5 C 1S 0.00205 0.07564 0.17456 0.00558 0.01404 18 1PX -0.00480 0.25130 0.03363 -0.08453 -0.05738 19 1PY 0.27970 0.06209 0.22376 0.04685 0.00826 20 1PZ 0.00069 -0.12406 -0.01631 -0.08626 0.08615 21 6 C 1S 0.04183 -0.02305 -0.19246 -0.01160 -0.01725 22 1PX 0.32491 -0.00227 -0.13979 0.00306 0.14039 23 1PY 0.04233 0.31659 -0.03663 -0.02910 0.02780 24 1PZ -0.16631 0.00447 0.07115 -0.09386 -0.02212 25 7 H 1S 0.25361 0.03098 0.21561 0.02957 0.12425 26 8 H 1S 0.17875 0.11332 -0.24419 -0.01020 0.07236 27 9 H 1S 0.17839 0.10807 0.25045 0.03104 0.00005 28 10 H 1S 0.25656 0.03839 -0.20745 0.01935 0.09038 29 11 C 1S -0.07089 -0.06154 -0.02578 -0.06328 -0.01149 30 1PX 0.25879 -0.06938 0.28162 -0.06737 -0.09021 31 1PY 0.00765 0.30591 0.17537 -0.00311 -0.04051 32 1PZ -0.12399 0.06832 -0.11835 -0.26249 0.15590 33 12 H 1S -0.18724 0.13680 -0.10474 -0.11339 0.08602 34 13 H 1S -0.07759 -0.20234 -0.17716 -0.01960 0.04171 35 14 C 1S -0.05904 -0.05715 0.02329 -0.05253 -0.03549 36 1PX 0.23428 -0.18036 -0.20858 -0.08222 -0.13003 37 1PY -0.11898 -0.26780 0.27718 -0.01649 0.03431 38 1PZ -0.09854 0.13153 0.08001 -0.24765 0.06115 39 15 H 1S -0.18785 0.15701 0.12322 -0.08721 0.08504 40 16 H 1S -0.06889 -0.22920 0.17240 0.00506 -0.01025 41 17 S 1S 0.00360 -0.03345 0.02015 0.07740 -0.01230 42 1PX -0.01564 0.05017 -0.02915 0.20604 -0.31407 43 1PY 0.03580 0.00320 0.01828 -0.30818 -0.12389 44 1PZ -0.10652 0.12517 -0.02459 0.27350 0.02461 45 1D 0 -0.01297 0.00985 -0.00221 0.01956 0.00899 46 1D+1 -0.00109 0.00386 0.00299 -0.01030 -0.02040 47 1D-1 -0.00619 0.01343 0.00594 0.00223 -0.00241 48 1D+2 -0.00131 0.00341 0.00631 0.03316 0.04816 49 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02840 50 18 O 1S -0.01704 -0.02840 -0.01984 0.12519 0.22130 51 1PX -0.02631 0.04998 -0.03849 0.42060 -0.07971 52 1PY -0.04987 -0.03386 0.02351 0.08990 0.47024 53 1PZ -0.11511 0.14721 0.01704 0.27904 0.06447 54 19 O 1S 0.03601 0.03201 -0.02088 -0.06374 -0.31545 55 1PX -0.04661 -0.01048 0.00255 0.27870 0.38447 56 1PY 0.00607 -0.00708 0.03694 -0.20125 0.17811 57 1PZ -0.05933 0.09072 -0.04090 0.17356 -0.19021 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49682 1 1 C 1S -0.02332 0.02694 0.03766 -0.05879 0.00801 2 1PX 0.20302 -0.22865 -0.12244 -0.10166 0.11269 3 1PY 0.01516 0.07469 0.17688 -0.02852 0.30331 4 1PZ -0.07566 0.13362 0.05215 0.03694 0.10507 5 2 C 1S 0.02207 0.06662 0.00116 0.05270 0.06196 6 1PX -0.19072 0.11507 0.05720 0.08162 -0.08320 7 1PY -0.00742 0.43537 -0.00566 -0.11335 -0.10028 8 1PZ 0.12515 -0.02587 -0.03859 -0.04612 0.21008 9 3 C 1S 0.02191 0.05036 -0.03271 0.02935 -0.03619 10 1PX 0.19952 0.19949 -0.21613 -0.09607 0.00946 11 1PY -0.03158 -0.01126 -0.16558 0.11219 -0.15908 12 1PZ -0.06473 -0.05141 0.09511 0.05435 0.16814 13 4 C 1S 0.02507 -0.03888 -0.03185 -0.00672 -0.05853 14 1PX 0.20676 -0.13896 -0.14172 0.08167 0.13446 15 1PY -0.06154 0.03755 0.26102 -0.05173 0.17104 16 1PZ -0.04434 0.09126 0.04458 -0.11532 0.11265 17 5 C 1S 0.02203 -0.06571 -0.00333 -0.07176 0.04170 18 1PX -0.15984 0.05979 0.04454 -0.07651 -0.06093 19 1PY 0.09069 0.44763 -0.00634 -0.10647 0.13169 20 1PZ 0.11883 -0.02137 -0.03982 -0.00674 0.19119 21 6 C 1S -0.02297 -0.03169 0.03744 0.05233 0.02149 22 1PX 0.17137 0.28855 -0.16329 0.09446 0.01684 23 1PY -0.10716 -0.03473 -0.10621 0.05676 -0.30621 24 1PZ -0.05840 -0.13642 0.06931 -0.07943 0.14963 25 7 H 1S 0.10241 -0.16874 -0.14370 -0.08179 -0.11739 26 8 H 1S 0.05578 -0.28767 -0.01042 0.08339 0.13057 27 9 H 1S 0.04870 0.29747 -0.00156 -0.11613 0.09893 28 10 H 1S 0.09390 0.19812 -0.12686 0.12674 -0.08606 29 11 C 1S -0.04931 0.01753 0.00550 0.03640 -0.03573 30 1PX -0.14357 -0.15053 0.23127 -0.02167 0.04185 31 1PY 0.00277 0.00557 0.08228 0.42864 0.35502 32 1PZ 0.06614 0.12169 -0.08430 0.12034 0.14609 33 12 H 1S 0.08134 0.12171 -0.09438 0.22133 0.17237 34 13 H 1S -0.00236 0.02403 -0.09935 -0.26708 -0.26893 35 14 C 1S -0.02898 -0.02077 -0.01276 -0.02968 -0.03303 36 1PX -0.12103 0.11883 0.15996 0.17497 -0.02599 37 1PY 0.07116 -0.04013 -0.19349 0.42922 -0.11915 38 1PZ 0.10515 -0.05702 -0.09963 -0.26526 0.13849 39 15 H 1S 0.11016 -0.09509 -0.11389 -0.27060 0.09128 40 16 H 1S 0.00426 -0.01014 -0.11676 0.35516 -0.13446 41 17 S 1S -0.08459 -0.01280 -0.09970 -0.00946 0.04067 42 1PX 0.06168 -0.02736 -0.21433 -0.00950 0.10214 43 1PY 0.22063 -0.00731 0.14106 0.03331 -0.15832 44 1PZ 0.34473 0.01219 0.26336 0.04921 -0.04005 45 1D 0 0.02519 0.00338 0.01996 0.01326 -0.00745 46 1D+1 -0.00740 -0.00589 -0.02289 -0.00841 0.00147 47 1D-1 0.03561 -0.00643 0.02980 -0.00828 -0.01527 48 1D+2 -0.04120 0.00034 0.02529 0.00633 -0.00607 49 1D-2 -0.03919 -0.00126 -0.06337 -0.01593 0.05734 50 18 O 1S -0.16459 0.02516 0.01463 -0.00375 0.05779 51 1PX -0.19822 -0.01111 -0.20881 -0.02437 0.17647 52 1PY -0.20199 0.03700 0.17306 0.03499 -0.02629 53 1PZ 0.33163 -0.03086 0.28044 -0.05390 -0.05890 54 19 O 1S 0.08896 -0.02430 -0.14031 -0.00545 0.01102 55 1PX -0.13377 0.03738 0.13291 0.00434 0.10330 56 1PY 0.13575 0.01146 0.36535 0.06526 -0.26206 57 1PZ 0.40531 0.00886 0.15482 0.07332 -0.04544 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00487 0.01692 -0.00621 2 1PX 0.10791 -0.27341 -0.08991 0.02542 -0.01673 3 1PY -0.15884 0.04002 0.02194 0.30216 -0.04338 4 1PZ 0.29497 0.12314 -0.25729 0.06169 0.02575 5 2 C 1S -0.04253 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633178 Mulliken charges: 1 1 C -0.055093 2 C -0.259804 3 C 0.204534 4 C -0.142577 5 C -0.069772 6 C -0.221148 7 H 0.141273 8 H 0.160590 9 H 0.143322 10 H 0.154487 11 C -0.543481 12 H 0.178585 13 H 0.176690 14 C -0.089121 15 H 0.147604 16 H 0.147753 17 S 1.198167 18 O -0.638832 19 O -0.633178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086181 2 C -0.099214 3 C 0.204534 4 C -0.142577 5 C 0.073550 6 C -0.066661 11 C -0.188206 14 C 0.206237 17 S 1.198167 18 O -0.638832 19 O -0.633178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5585 Z= -0.3805 Tot= 2.9007 N-N= 3.373130438246D+02 E-N=-6.031430430555D+02 KE=-3.430460670218D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168728 -0.903620 2 O -1.101676 -1.079885 3 O -1.080552 -0.893021 4 O -1.018448 -1.014045 5 O -0.992432 -1.003330 6 O -0.905680 -0.908847 7 O -0.848908 -0.859794 8 O -0.775898 -0.777239 9 O -0.747679 -0.660451 10 O -0.716775 -0.679372 11 O -0.636860 -0.621374 12 O -0.613535 -0.578997 13 O -0.593755 -0.609627 14 O -0.561400 -0.453667 15 O -0.544898 -0.420824 16 O -0.540172 -0.425712 17 O -0.531519 -0.525530 18 O -0.518621 -0.427112 19 O -0.513116 -0.530791 20 O -0.496815 -0.469509 21 O -0.481663 -0.445768 22 O -0.457806 -0.442636 23 O -0.443664 -0.332506 24 O -0.436218 -0.436626 25 O -0.427611 -0.277545 26 O -0.401410 -0.384029 27 O -0.380392 -0.366191 28 O -0.343881 -0.288714 29 O -0.312834 -0.335545 30 V -0.038829 -0.289049 31 V -0.013122 -0.177999 32 V 0.022816 -0.163660 33 V 0.030636 -0.238905 34 V 0.040735 -0.195639 35 V 0.088662 -0.205843 36 V 0.100910 -0.068919 37 V 0.138643 -0.214488 38 V 0.140113 -0.210245 39 V 0.156066 -0.225790 40 V 0.165489 -0.197080 41 V 0.179582 -0.216213 42 V 0.185501 -0.207826 43 V 0.189859 -0.214364 44 V 0.203147 -0.217396 45 V 0.205691 -0.239002 46 V 0.209840 -0.244590 47 V 0.210873 -0.255886 48 V 0.212360 -0.238412 49 V 0.219694 -0.221978 50 V 0.221227 -0.212578 51 V 0.222685 -0.224495 52 V 0.234455 -0.256058 53 V 0.279204 -0.063812 54 V 0.288608 -0.119635 55 V 0.294503 -0.095718 56 V 0.299844 -0.102750 57 V 0.331054 -0.035806 Total kinetic energy from orbitals=-3.430460670218D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|KH1015|09-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.7422247951 ,1.0866248962,-0.541950703|C,-1.628390038,1.53406319,0.0851018051|C,-0 .6480327507,0.6127080812,0.6550180483|C,-0.9047744326,-0.8169377841,0. 5137698826|C,-2.107424034,-1.2332133045,-0.1990927899|C,-2.9898273664, -0.3321081246,-0.6922178259|H,-3.4817081388,1.7752922655,-0.9510399383 |H,-1.4332215214,2.5991464631,0.2033477821|H,-2.2715204328,-2.30581190 89,-0.3090794797|H,-3.8959245833,-0.6393030853,-1.2095613859|C,0.53362 20507,1.0837373079,1.1686633166|H,1.1316836128,0.5262935682,1.88208626 19|H,0.7627686841,2.1414363886,1.1966114188|C,0.0314990979,-1.74150326 34,0.8971484209|H,0.8185044015,-1.5451217228,1.6161304634|H,-0.0373046 684,-2.7842281389,0.6097968073|S,1.9866077903,0.2400207266,-0.47302499 39|O,1.4961884842,-1.1283931133,-0.4425421684|O,3.22286264,0.757293558 5,0.0198660777||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD= 5.628e-009|RMSF=5.063e-006|Dipole=-1.0955232,-0.2493572,-0.2001841|PG= C01 [X(C8H8O2S1)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:54:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=1,24=100,25=1,41=3900000,70=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7422247951,1.0866248962,-0.541950703 C,0,-1.628390038,1.53406319,0.0851018051 C,0,-0.6480327507,0.6127080812,0.6550180483 C,0,-0.9047744326,-0.8169377841,0.5137698826 C,0,-2.107424034,-1.2332133045,-0.1990927899 C,0,-2.9898273664,-0.3321081246,-0.6922178259 H,0,-3.4817081388,1.7752922655,-0.9510399383 H,0,-1.4332215214,2.5991464631,0.2033477821 H,0,-2.2715204328,-2.3058119089,-0.3090794797 H,0,-3.8959245833,-0.6393030853,-1.2095613859 C,0,0.5336220507,1.0837373079,1.1686633166 H,0,1.1316836128,0.5262935682,1.8820862619 H,0,0.7627686841,2.1414363886,1.1966114188 C,0,0.0314990979,-1.7415032634,0.8971484209 H,0,0.8185044015,-1.5451217228,1.6161304634 H,0,-0.0373046684,-2.7842281389,0.6097968073 S,0,1.9866077903,0.2400207266,-0.4730249939 O,0,1.4961884842,-1.1283931133,-0.4425421684 O,0,3.22286264,0.7572935585,0.0198660777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(14,18) 2.0775 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.207 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.454 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8242 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6463 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6088 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0027 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5133 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.4958 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.6097 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9039 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4915 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6882 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9996 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8774 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.9926 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.8324 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.6099 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 124.0098 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 122.1072 calculate D2E/DX2 analytically ! ! A24 A(4,14,18) 95.8636 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3458 calculate D2E/DX2 analytically ! ! A26 A(16,14,18) 99.0747 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 128.7371 calculate D2E/DX2 analytically ! ! A28 A(14,18,17) 121.9434 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 107.5077 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1592 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9871 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8898 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0618 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2866 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.5989 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7605 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.354 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5724 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 173.5975 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4493 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -7.5255 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8154 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 173.1839 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -172.1272 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 0.2413 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 158.8214 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) 1.9143 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -28.4437 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) 174.6492 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6985 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.936 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.0997 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 6.5348 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) 22.5879 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) -166.3843 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,18) -61.811 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) -165.2213 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,16) 5.8064 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,18) 110.3798 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1677 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9514 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.494 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3869 calculate D2E/DX2 analytically ! ! D35 D(4,14,18,17) 56.6228 calculate D2E/DX2 analytically ! ! D36 D(16,14,18,17) -179.4958 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,14) 104.3144 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) 76.3159 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 -2.742225 1.086625 -0.541951 2 6 0 -1.628390 1.534063 0.085102 3 6 0 -0.648033 0.612708 0.655018 4 6 0 -0.904774 -0.816938 0.513770 5 6 0 -2.107424 -1.233213 -0.199093 6 6 0 -2.989827 -0.332108 -0.692218 7 1 0 -3.481708 1.775292 -0.951040 8 1 0 -1.433222 2.599146 0.203348 9 1 0 -2.271520 -2.305812 -0.309079 10 1 0 -3.895925 -0.639303 -1.209561 11 6 0 0.533622 1.083737 1.168663 12 1 0 1.131684 0.526294 1.882086 13 1 0 0.762769 2.141436 1.196611 14 6 0 0.031499 -1.741503 0.897148 15 1 0 0.818504 -1.545122 1.616130 16 1 0 -0.037305 -2.784228 0.609797 17 16 0 1.986608 0.240021 -0.473025 18 8 0 1.496188 -1.128393 -0.442542 19 8 0 3.222863 0.757294 0.019866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848565 2.496914 1.459368 0.000000 5 C 2.429439 2.822775 2.503349 1.458706 0.000000 6 C 1.447995 2.437280 2.862119 2.457013 1.354178 7 H 1.090162 2.136953 3.458430 3.937755 3.391930 8 H 2.134638 1.089254 2.183224 3.470627 3.911967 9 H 3.432844 3.913264 3.476055 2.182160 1.090639 10 H 2.180723 3.397262 3.948796 3.456646 2.138343 11 C 3.695589 2.459918 1.371863 2.471930 3.770165 12 H 4.604030 3.444236 2.163459 2.797092 4.233083 13 H 4.052185 2.705919 2.149580 3.463950 4.644810 14 C 4.214601 3.760849 2.462255 1.370550 2.456643 15 H 4.925667 4.220512 2.780413 2.171437 3.457366 16 H 4.860722 4.631900 3.451697 2.152198 2.710229 17 S 4.804513 3.879982 2.890105 3.232803 4.359651 18 O 4.783339 4.138849 2.972164 2.603106 3.613347 19 O 6.000530 4.913479 3.925322 4.445170 5.694033 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437632 2.491514 0.000000 9 H 2.135010 4.304890 5.002394 0.000000 10 H 1.087670 2.463469 4.306829 2.495357 0.000000 11 C 4.228734 4.592850 2.663977 4.641292 5.314669 12 H 4.934648 5.556076 3.700489 4.940023 6.016124 13 H 4.875251 4.770959 2.453252 5.590352 5.935116 14 C 3.693358 5.303421 4.633358 2.660325 4.591049 15 H 4.615546 6.008938 4.923534 3.719319 5.570537 16 H 4.052842 5.923627 5.576245 2.462709 4.774905 17 S 5.014009 5.699828 4.209298 4.963849 5.993320 18 O 4.562976 5.785276 4.784681 3.949653 5.468310 19 O 6.347549 6.850566 5.010510 6.299132 7.357928 11 12 13 14 15 11 C 0.000000 12 H 1.085078 0.000000 13 H 1.082597 1.792947 0.000000 14 C 2.882331 2.706180 3.962531 0.000000 15 H 2.681844 2.111771 3.710770 1.083918 0.000000 16 H 3.949613 3.734275 5.024603 1.083780 1.811215 17 S 2.349078 2.521784 2.810845 3.102622 2.985929 18 O 2.901041 2.876586 3.730484 2.077496 2.207046 19 O 2.942502 2.809672 3.058209 4.147097 3.691899 16 17 18 19 16 H 0.000000 17 S 3.796684 0.000000 18 O 2.490142 1.453959 0.000000 19 O 4.849648 1.427879 2.598276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718856 -1.139555 -0.451038 2 6 0 1.565707 -1.555282 0.124671 3 6 0 0.584697 -0.606415 0.646276 4 6 0 0.885434 0.815465 0.513732 5 6 0 2.130426 1.197396 -0.143496 6 6 0 3.010597 0.271625 -0.592989 7 1 0 3.458034 -1.848902 -0.823723 8 1 0 1.337164 -2.614431 0.236237 9 1 0 2.327757 2.264905 -0.248273 10 1 0 3.947510 0.553017 -1.068423 11 6 0 -0.631543 -1.044347 1.105607 12 1 0 -1.247079 -0.468808 1.789173 13 1 0 -0.889634 -2.095543 1.125378 14 6 0 -0.042822 1.765713 0.851041 15 1 0 -0.867229 1.592684 1.533164 16 1 0 0.066784 2.805231 0.564737 17 16 0 -1.984039 -0.168578 -0.603764 18 8 0 -1.459537 1.186559 -0.553768 19 8 0 -3.255062 -0.651374 -0.167592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113637 0.6908136 0.5919040 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137893857206 -2.153446587207 -0.852337460671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.958756652941 -2.939056950926 0.235594122641 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.104917304884 -1.145958397193 1.221285310399 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.673228614359 1.541006077997 0.970813557692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.025921762891 2.262751129214 -0.271168143903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.689203976257 0.513296237789 -1.120587472307 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.534738040266 -3.493918565632 -1.556611322800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.526872842458 -4.940558184908 0.446423950945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.398823588008 4.280050163271 -0.469167082686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.459713280217 1.045050438765 -2.019027364289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.193443137178 -1.973528972165 2.089293996913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.356638570181 -0.885917928268 3.381047451839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.681165527750 -3.960002818807 2.126655672731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.080921944318 3.336714508800 1.608234784972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.638825794812 3.009736925136 2.897260629629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 0.126203673541 5.301117799342 1.067198450460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.749290377264 -0.318565347903 -1.140948723204 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.758126043118 2.242271688563 -1.046469170024 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.151176209104 -1.230918506101 -0.316702453599 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3130438246 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Exo Diels Alder-Ultrafinegrid Fragment TS.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=1902523. 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(RPM6) = -0.372777429772E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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) 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29045 -0.16783 0.37551 -0.14887 2 1PX -0.00532 -0.08269 0.03731 -0.01595 0.09562 3 1PY 0.00230 0.06405 -0.03369 0.06206 0.10135 4 1PZ 0.00229 0.04142 -0.01938 0.00850 -0.04710 5 2 C 1S 0.02044 0.31358 -0.15222 0.15303 -0.36896 6 1PX -0.01010 0.00935 -0.02581 0.16206 0.04618 7 1PY 0.00878 0.11235 -0.04608 0.01500 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06747 0.38697 -0.10588 -0.27090 -0.31985 10 1PX -0.02935 0.04241 -0.05035 0.15109 0.04395 11 1PY 0.00787 0.04435 0.00589 -0.07192 0.19085 12 1PZ -0.00164 -0.03435 0.01765 -0.06424 -0.00617 13 4 C 1S 0.04702 0.38668 -0.09368 -0.29625 0.27739 14 1PX -0.02074 0.01404 -0.05371 0.17128 0.05061 15 1PY -0.01160 -0.05884 0.02783 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03553 17 5 C 1S 0.01234 0.31338 -0.14628 0.12570 0.39195 18 1PX -0.00714 -0.03504 -0.00820 0.14049 -0.02505 19 1PY -0.00487 -0.10198 0.05332 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28453 -0.16333 0.35596 0.19457 22 1PX -0.00475 -0.10054 0.04685 -0.03776 -0.05234 23 1PY -0.00079 -0.01983 0.01452 -0.06052 0.13276 24 1PZ 0.00206 0.05063 -0.02432 0.01931 0.02718 25 7 H 1S 0.00148 0.08378 -0.05252 0.14490 -0.06083 26 8 H 1S 0.00777 0.09561 -0.04687 0.04020 -0.16973 27 9 H 1S 0.00348 0.09745 -0.04399 0.02712 0.18069 28 10 H 1S 0.00115 0.08088 -0.05035 0.13528 0.07829 29 11 C 1S 0.09247 0.17711 -0.02928 -0.29948 -0.30795 30 1PX -0.01509 0.09345 -0.01911 -0.07318 -0.10422 31 1PY 0.02790 0.04498 0.00932 -0.06394 0.01429 32 1PZ -0.02721 -0.03524 0.00457 0.01835 0.03989 33 12 H 1S 0.05519 0.06382 -0.00556 -0.13605 -0.09489 34 13 H 1S 0.03373 0.05443 -0.01879 -0.10067 -0.13833 35 14 C 1S 0.03902 0.20250 0.00429 -0.35200 0.29778 36 1PX -0.00704 0.05693 -0.03668 -0.04907 0.08985 37 1PY -0.02376 -0.08027 0.00039 0.08843 -0.01650 38 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03659 39 15 H 1S 0.03050 0.07831 0.01722 -0.15477 0.09020 40 16 H 1S 0.00919 0.06775 0.00094 -0.12347 0.14048 41 17 S 1S 0.62413 -0.03481 0.04123 0.03670 -0.00783 42 1PX -0.15327 0.15548 0.28716 -0.00745 -0.03909 43 1PY 0.12464 0.09531 0.32017 0.08976 0.01915 44 1PZ 0.11733 -0.01001 -0.05764 -0.04701 -0.01499 45 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 46 1D+1 -0.02965 0.01632 0.02716 -0.00320 -0.00484 47 1D-1 -0.01113 0.00664 0.01363 0.00007 0.00207 48 1D+2 0.00545 -0.02477 -0.07263 -0.01775 0.00298 49 1D-2 0.07479 -0.00617 0.00816 0.01073 0.00621 50 18 O 1S 0.40297 0.17213 0.59214 0.15136 0.03340 51 1PX -0.10519 0.01917 -0.04832 -0.06494 0.01664 52 1PY -0.21446 -0.04573 -0.17581 -0.05217 0.01445 53 1PZ 0.01631 0.01602 -0.00724 -0.04665 0.01549 54 19 O 1S 0.47657 -0.24388 -0.49704 -0.03442 0.04952 55 1PX 0.23623 -0.07408 -0.13657 -0.01029 0.00386 56 1PY 0.11711 -0.02569 -0.02516 0.01212 0.00986 57 1PZ -0.06830 0.03241 0.05104 -0.00946 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30817 0.26574 0.10560 0.14541 -0.19175 2 1PX -0.08556 0.18384 0.14761 0.00136 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11661 0.12764 4 1PZ 0.04255 -0.09418 -0.07208 -0.00367 0.02520 5 2 C 1S 0.26832 -0.20910 -0.29716 -0.04866 0.12728 6 1PX 0.17808 0.11895 0.02563 0.16423 -0.19340 7 1PY -0.03352 -0.05228 0.20079 -0.04617 0.03842 8 1PZ -0.08745 -0.06513 -0.00816 -0.09059 0.09387 9 3 C 1S -0.15309 -0.16655 0.20026 -0.16260 0.13015 10 1PX 0.14890 -0.23834 0.02315 -0.05170 0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09737 -0.10792 12 1PZ -0.06093 0.10571 0.00151 0.00068 -0.07645 13 4 C 1S 0.10518 -0.20155 0.22713 0.13988 -0.15581 14 1PX -0.14442 -0.18321 -0.10338 0.08940 -0.12489 15 1PY 0.13548 0.11250 -0.28260 0.08295 -0.06003 16 1PZ 0.06295 0.08344 0.06119 -0.03756 0.06836 17 5 C 1S -0.29638 -0.17197 -0.28256 0.08109 -0.10917 18 1PX -0.14321 0.15736 -0.06828 -0.15535 0.19428 19 1PY 0.05004 -0.02312 -0.18796 0.05887 -0.06537 20 1PZ 0.07048 -0.08486 0.03768 0.08280 -0.10094 21 6 C 1S -0.25337 0.30968 0.09791 -0.16777 0.18873 22 1PX 0.03510 0.12680 0.06213 -0.05786 0.07495 23 1PY -0.20857 -0.13697 -0.22855 -0.06905 0.10494 24 1PZ -0.01925 -0.06663 -0.03094 0.02955 -0.03906 25 7 H 1S 0.15553 0.17755 0.05645 0.11268 -0.16631 26 8 H 1S 0.11188 -0.08052 -0.25494 -0.02145 0.06551 27 9 H 1S -0.12271 -0.06708 -0.24895 0.04955 -0.06185 28 10 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15278 29 11 C 1S -0.32728 0.32721 -0.16773 0.10095 -0.24095 30 1PX -0.03949 -0.09164 0.07833 -0.16432 0.11442 31 1PY 0.00042 0.01057 0.15467 0.00905 0.03072 32 1PZ 0.01144 0.05288 -0.03180 0.01546 -0.11700 33 12 H 1S -0.12880 0.21035 -0.07593 0.10790 -0.17718 34 13 H 1S -0.14469 0.15788 -0.17706 0.06746 -0.15042 35 14 C 1S 0.37826 0.26299 -0.15397 -0.11641 0.20961 36 1PX 0.01655 -0.09877 0.03092 0.14314 -0.11429 37 1PY 0.00057 0.04044 -0.18317 -0.06416 0.09306 38 1PZ -0.00077 0.05377 0.00328 -0.01972 0.09786 39 15 H 1S 0.16105 0.18874 -0.07484 -0.11665 0.17105 40 16 H 1S 0.17368 0.12866 -0.17567 -0.08340 0.13065 41 17 S 1S -0.03711 0.01419 0.00792 0.41392 0.31699 42 1PX -0.04397 0.04526 -0.00499 0.07479 0.00701 43 1PY 0.01865 -0.04693 0.01637 -0.03752 -0.00532 44 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04348 45 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 46 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00162 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 49 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 50 18 O 1S 0.05050 -0.04619 -0.03666 -0.41145 -0.30345 51 1PX 0.03125 0.04680 -0.00922 -0.08623 -0.05596 52 1PY 0.03599 0.02006 -0.03587 -0.24658 -0.16210 53 1PZ 0.03223 0.06666 -0.02040 -0.03964 0.01661 54 19 O 1S 0.06761 -0.04543 0.00984 -0.41212 -0.29642 55 1PX -0.00663 0.01564 -0.00521 0.19167 0.15648 56 1PY 0.00847 -0.01254 0.00731 0.05161 0.06853 57 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07749 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.03269 -0.03113 0.18268 0.00426 -0.02843 2 1PX 0.27515 -0.12695 0.10999 0.00962 0.16913 3 1PY -0.18980 -0.27660 -0.12774 0.00341 -0.10030 4 1PZ -0.14152 0.06507 -0.05642 -0.09734 -0.02890 5 2 C 1S 0.00752 0.07970 -0.17719 -0.00424 0.00147 6 1PX -0.12527 0.20478 0.06594 -0.09701 -0.06564 7 1PY -0.25009 -0.18301 0.20867 0.02374 -0.07557 8 1PZ 0.05741 -0.09873 -0.03373 -0.08256 0.11043 9 3 C 1S 0.10300 -0.02736 0.21073 0.00370 0.03512 10 1PX -0.15025 -0.07586 -0.14925 -0.06059 0.17247 11 1PY -0.07303 0.27014 -0.03600 -0.01855 0.08691 12 1PZ 0.06406 0.05655 0.06070 -0.23566 0.05463 13 4 C 1S 0.09592 -0.01550 -0.21244 -0.01715 0.06751 14 1PX -0.11850 -0.18832 0.11579 -0.07684 0.14040 15 1PY 0.14139 -0.20250 -0.13189 -0.00401 -0.14856 16 1PZ 0.05575 0.10833 -0.04905 -0.23939 0.02318 17 5 C 1S 0.00205 0.07564 0.17456 0.00558 0.01404 18 1PX -0.00480 0.25130 0.03363 -0.08453 -0.05738 19 1PY 0.27970 0.06209 0.22376 0.04685 0.00826 20 1PZ 0.00069 -0.12406 -0.01631 -0.08626 0.08615 21 6 C 1S 0.04183 -0.02305 -0.19246 -0.01160 -0.01725 22 1PX 0.32491 -0.00227 -0.13979 0.00306 0.14039 23 1PY 0.04233 0.31659 -0.03663 -0.02910 0.02780 24 1PZ -0.16631 0.00447 0.07115 -0.09386 -0.02212 25 7 H 1S 0.25361 0.03098 0.21561 0.02957 0.12425 26 8 H 1S 0.17875 0.11332 -0.24419 -0.01020 0.07236 27 9 H 1S 0.17839 0.10807 0.25045 0.03104 0.00005 28 10 H 1S 0.25656 0.03839 -0.20745 0.01935 0.09038 29 11 C 1S -0.07089 -0.06154 -0.02578 -0.06328 -0.01149 30 1PX 0.25879 -0.06938 0.28162 -0.06737 -0.09021 31 1PY 0.00765 0.30591 0.17537 -0.00311 -0.04051 32 1PZ -0.12399 0.06832 -0.11835 -0.26249 0.15590 33 12 H 1S -0.18724 0.13680 -0.10474 -0.11339 0.08602 34 13 H 1S -0.07759 -0.20234 -0.17716 -0.01960 0.04171 35 14 C 1S -0.05904 -0.05715 0.02329 -0.05253 -0.03549 36 1PX 0.23428 -0.18036 -0.20858 -0.08222 -0.13003 37 1PY -0.11898 -0.26780 0.27718 -0.01649 0.03431 38 1PZ -0.09854 0.13153 0.08001 -0.24765 0.06115 39 15 H 1S -0.18785 0.15701 0.12322 -0.08721 0.08504 40 16 H 1S -0.06889 -0.22920 0.17240 0.00506 -0.01025 41 17 S 1S 0.00360 -0.03345 0.02015 0.07740 -0.01230 42 1PX -0.01564 0.05017 -0.02915 0.20604 -0.31407 43 1PY 0.03580 0.00320 0.01828 -0.30818 -0.12389 44 1PZ -0.10652 0.12517 -0.02459 0.27350 0.02461 45 1D 0 -0.01297 0.00985 -0.00221 0.01956 0.00899 46 1D+1 -0.00109 0.00386 0.00299 -0.01030 -0.02040 47 1D-1 -0.00619 0.01343 0.00594 0.00223 -0.00241 48 1D+2 -0.00131 0.00341 0.00631 0.03316 0.04816 49 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02840 50 18 O 1S -0.01704 -0.02840 -0.01984 0.12519 0.22130 51 1PX -0.02631 0.04998 -0.03849 0.42060 -0.07971 52 1PY -0.04987 -0.03386 0.02351 0.08990 0.47024 53 1PZ -0.11511 0.14721 0.01704 0.27904 0.06447 54 19 O 1S 0.03601 0.03201 -0.02088 -0.06374 -0.31545 55 1PX -0.04661 -0.01048 0.00255 0.27870 0.38447 56 1PY 0.00607 -0.00708 0.03694 -0.20125 0.17811 57 1PZ -0.05933 0.09072 -0.04090 0.17356 -0.19021 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49682 1 1 C 1S -0.02332 0.02694 0.03766 -0.05879 0.00801 2 1PX 0.20302 -0.22865 -0.12244 -0.10166 0.11269 3 1PY 0.01516 0.07469 0.17688 -0.02852 0.30331 4 1PZ -0.07566 0.13362 0.05215 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-0.07943 0.14963 25 7 H 1S 0.10241 -0.16874 -0.14370 -0.08179 -0.11739 26 8 H 1S 0.05578 -0.28767 -0.01042 0.08339 0.13057 27 9 H 1S 0.04870 0.29747 -0.00156 -0.11613 0.09893 28 10 H 1S 0.09390 0.19812 -0.12686 0.12674 -0.08606 29 11 C 1S -0.04931 0.01753 0.00550 0.03640 -0.03573 30 1PX -0.14357 -0.15053 0.23127 -0.02167 0.04185 31 1PY 0.00277 0.00557 0.08228 0.42864 0.35502 32 1PZ 0.06614 0.12169 -0.08430 0.12034 0.14609 33 12 H 1S 0.08134 0.12171 -0.09438 0.22133 0.17237 34 13 H 1S -0.00236 0.02403 -0.09935 -0.26708 -0.26893 35 14 C 1S -0.02898 -0.02077 -0.01276 -0.02968 -0.03303 36 1PX -0.12103 0.11883 0.15996 0.17497 -0.02599 37 1PY 0.07116 -0.04013 -0.19349 0.42922 -0.11915 38 1PZ 0.10515 -0.05702 -0.09963 -0.26526 0.13849 39 15 H 1S 0.11016 -0.09509 -0.11389 -0.27060 0.09128 40 16 H 1S 0.00426 -0.01014 -0.11676 0.35516 -0.13446 41 17 S 1S -0.08459 -0.01280 -0.09970 -0.00946 0.04067 42 1PX 0.06168 -0.02736 -0.21433 -0.00950 0.10214 43 1PY 0.22063 -0.00731 0.14106 0.03331 -0.15832 44 1PZ 0.34473 0.01219 0.26336 0.04921 -0.04005 45 1D 0 0.02519 0.00338 0.01996 0.01326 -0.00745 46 1D+1 -0.00740 -0.00589 -0.02289 -0.00841 0.00147 47 1D-1 0.03561 -0.00643 0.02980 -0.00828 -0.01527 48 1D+2 -0.04120 0.00034 0.02529 0.00633 -0.00607 49 1D-2 -0.03919 -0.00126 -0.06337 -0.01593 0.05734 50 18 O 1S -0.16459 0.02516 0.01463 -0.00375 0.05779 51 1PX -0.19822 -0.01111 -0.20881 -0.02437 0.17647 52 1PY -0.20199 0.03700 0.17306 0.03499 -0.02629 53 1PZ 0.33163 -0.03086 0.28044 -0.05390 -0.05890 54 19 O 1S 0.08896 -0.02430 -0.14031 -0.00545 0.01102 55 1PX -0.13377 0.03738 0.13291 0.00434 0.10330 56 1PY 0.13575 0.01146 0.36535 0.06526 -0.26206 57 1PZ 0.40531 0.00886 0.15482 0.07332 -0.04544 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00487 0.01692 -0.00621 2 1PX 0.10791 -0.27341 -0.08991 0.02542 -0.01673 3 1PY -0.15884 0.04002 0.02194 0.30216 -0.04338 4 1PZ 0.29497 0.12314 -0.25729 0.06169 0.02575 5 2 C 1S -0.04253 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633178 Mulliken charges: 1 1 C -0.055093 2 C -0.259804 3 C 0.204534 4 C -0.142577 5 C -0.069772 6 C -0.221148 7 H 0.141273 8 H 0.160590 9 H 0.143322 10 H 0.154487 11 C -0.543481 12 H 0.178585 13 H 0.176690 14 C -0.089121 15 H 0.147604 16 H 0.147753 17 S 1.198167 18 O -0.638832 19 O -0.633178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086180 2 C -0.099214 3 C 0.204534 4 C -0.142577 5 C 0.073550 6 C -0.066661 11 C -0.188206 14 C 0.206237 17 S 1.198167 18 O -0.638832 19 O -0.633178 APT charges: 1 1 C 0.118620 2 C -0.407835 3 C 0.488979 4 C -0.430152 5 C 0.039185 6 C -0.439000 7 H 0.172901 8 H 0.183929 9 H 0.161257 10 H 0.201005 11 C -0.885670 12 H 0.186830 13 H 0.227721 14 C 0.039405 15 H 0.129422 16 H 0.185728 17 S 1.399928 18 O -0.536367 19 O -0.835902 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291521 2 C -0.223906 3 C 0.488979 4 C -0.430152 5 C 0.200442 6 C -0.237995 11 C -0.471119 14 C 0.354555 17 S 1.399928 18 O -0.536367 19 O -0.835902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5585 Z= -0.3805 Tot= 2.9007 N-N= 3.373130438246D+02 E-N=-6.031430430447D+02 KE=-3.430460670248D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168728 -0.903620 2 O -1.101676 -1.079885 3 O -1.080552 -0.893021 4 O -1.018448 -1.014045 5 O -0.992432 -1.003330 6 O -0.905680 -0.908847 7 O -0.848908 -0.859794 8 O -0.775898 -0.777239 9 O -0.747679 -0.660451 10 O -0.716775 -0.679372 11 O -0.636860 -0.621374 12 O -0.613535 -0.578997 13 O -0.593755 -0.609627 14 O -0.561400 -0.453667 15 O -0.544898 -0.420824 16 O -0.540172 -0.425712 17 O -0.531519 -0.525530 18 O -0.518621 -0.427112 19 O -0.513116 -0.530791 20 O -0.496815 -0.469509 21 O -0.481663 -0.445768 22 O -0.457806 -0.442636 23 O -0.443664 -0.332506 24 O -0.436218 -0.436626 25 O -0.427611 -0.277545 26 O -0.401410 -0.384029 27 O -0.380392 -0.366191 28 O -0.343881 -0.288714 29 O -0.312834 -0.335545 30 V -0.038829 -0.289049 31 V -0.013122 -0.177999 32 V 0.022816 -0.163660 33 V 0.030636 -0.238905 34 V 0.040735 -0.195639 35 V 0.088662 -0.205843 36 V 0.100910 -0.068919 37 V 0.138643 -0.214488 38 V 0.140113 -0.210245 39 V 0.156066 -0.225790 40 V 0.165489 -0.197080 41 V 0.179582 -0.216213 42 V 0.185501 -0.207826 43 V 0.189859 -0.214364 44 V 0.203147 -0.217396 45 V 0.205691 -0.239002 46 V 0.209840 -0.244590 47 V 0.210873 -0.255886 48 V 0.212360 -0.238412 49 V 0.219694 -0.221978 50 V 0.221227 -0.212578 51 V 0.222685 -0.224495 52 V 0.234455 -0.256058 53 V 0.279204 -0.063812 54 V 0.288608 -0.119635 55 V 0.294503 -0.095718 56 V 0.299844 -0.102750 57 V 0.331054 -0.035806 Total kinetic energy from orbitals=-3.430460670248D+01 Exact polarizability: 159.978 11.124 117.259 -17.453 0.061 47.187 Approx polarizability: 127.266 14.940 106.603 -18.809 -1.833 37.924 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 --- -351.6694 -1.2122 -0.3103 -0.0529 0.6376 0.9736 Low frequencies --- 1.5765 66.1362 96.0081 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2934812 37.3832674 41.2721728 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 -- -351.6694 66.1362 96.0081 Red. masses -- 7.2527 7.5093 5.8457 Frc consts -- 0.5285 0.0194 0.0317 IR Inten -- 33.3621 3.0341 0.9181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 13 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 14 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 15 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 16 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7853 158.3480 218.2911 Red. masses -- 5.0027 13.1298 5.5484 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9468 6.9539 38.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 8 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 9 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 10 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 11 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 12 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 13 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 14 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 15 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 16 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 17 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 18 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 19 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2934 291.8275 304.0073 Red. masses -- 3.7025 10.5503 10.8865 Frc consts -- 0.1249 0.5294 0.5928 IR Inten -- 8.2815 42.1603 109.5352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 7 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 8 1 0.22 0.00 0.38 0.04 0.00 0.04 -0.10 0.03 -0.16 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 10 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 12 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 0.02 0.30 -0.02 13 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 -0.03 0.15 0.34 14 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 -0.05 -0.07 0.01 15 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 0.14 -0.14 0.24 16 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 17 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 18 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 19 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0595 419.6596 436.5589 Red. masses -- 2.7379 2.6538 2.5806 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.6205 4.4557 8.3283 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 10 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 11 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 12 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 13 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 14 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 15 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 16 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 18 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2689 489.3982 558.2149 Red. masses -- 2.8237 4.8018 6.7800 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6003 0.5116 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.04 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 10 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 11 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 12 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 13 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 14 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 15 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 17 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 19 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5873 712.6904 747.4983 Red. masses -- 1.4245 1.7231 1.1258 Frc consts -- 0.4202 0.5157 0.3706 IR Inten -- 21.3664 0.7282 7.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 0.08 0.01 0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 8 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 9 1 0.17 0.00 0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 10 1 0.02 0.01 0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 11 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 13 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 14 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 16 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7873 822.3829 855.4691 Red. masses -- 1.2860 5.2230 2.8850 Frc consts -- 0.5018 2.0812 1.2439 IR Inten -- 51.6556 5.4120 28.6706 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 10 1 -0.30 0.00 -0.52 0.19 -0.03 -0.31 -0.08 0.11 0.05 11 6 -0.01 -0.01 0.03 0.13 0.01 -0.06 0.11 0.09 -0.04 12 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 13 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 14 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 15 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 16 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3356 897.8410 945.4892 Red. masses -- 4.4595 1.6000 1.5382 Frc consts -- 2.0968 0.7599 0.8102 IR Inten -- 84.3614 16.2657 6.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 8 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 9 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 10 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 11 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 12 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 13 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 14 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 15 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 16 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 17 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 19 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6441 962.5824 985.6934 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0081 1.4696 3.7752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 10 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 12 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 13 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 14 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 16 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5362 1058.0371 1106.3775 Red. masses -- 1.3832 1.2669 1.7928 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5512 19.8548 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 8 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 9 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 10 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 11 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 12 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 13 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 14 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 15 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 16 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 17 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9225 1178.5008 1194.4478 Red. masses -- 1.3701 11.5369 1.0587 Frc consts -- 1.0992 9.4406 0.8899 IR Inten -- 12.0024 266.7636 1.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 1 -0.13 0.53 0.07 -0.05 0.21 0.03 -0.14 0.63 0.08 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 13 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 14 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 15 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 16 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 -0.01 -0.01 17 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4458 1301.9242 1322.5895 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2398 IR Inten -- 1.0055 27.1083 23.0326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 10 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 12 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 13 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 14 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 16 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6824 1382.1794 1448.1292 Red. masses -- 1.9051 1.9548 6.5217 Frc consts -- 2.0751 2.2003 8.0580 IR Inten -- 7.1983 14.5480 16.7478 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 10 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 11 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 12 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 13 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 14 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 15 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 16 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6615 1651.0244 1658.7722 Red. masses -- 8.3343 9.6258 9.8554 Frc consts -- 12.1448 15.4594 15.9770 IR Inten -- 140.3592 98.5324 18.0611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 10 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 12 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 13 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 14 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 15 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 16 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2530 2707.7503 2709.9104 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0367 4.7355 4.7331 IR Inten -- 48.6943 34.7632 63.6667 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 9 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 13 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 14 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 15 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 16 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8978 2746.8371 2756.4954 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5661 50.1919 71.7204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 8 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 13 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2093 2765.5623 2775.9902 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1748 209.6342 111.9148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 10 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 13 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 16 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.272452612.486593049.04368 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01136 0.69081 0.59190 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76791 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.16 138.13 155.08 227.83 314.07 (Kelvin) 344.29 419.87 437.40 500.78 603.80 628.11 644.96 704.13 803.15 1018.06 1025.40 1075.48 1170.86 1183.22 1230.83 1285.31 1291.79 1360.35 1374.96 1384.94 1418.19 1497.10 1522.28 1591.83 1678.94 1695.60 1718.54 1829.32 1873.18 1902.91 1956.28 1988.65 2083.53 2262.71 2375.45 2386.60 2495.20 3895.84 3898.95 3947.85 3952.08 3965.98 3972.76 3979.02 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.864 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856276D-44 -44.067386 -101.468907 Total V=0 0.399797D+17 16.601839 38.227148 Vib (Bot) 0.104516D-57 -57.980818 -133.505767 Vib (Bot) 1 0.312005D+01 0.494161 1.137848 Vib (Bot) 2 0.213923D+01 0.330257 0.760444 Vib (Bot) 3 0.190107D+01 0.278998 0.642416 Vib (Bot) 4 0.127736D+01 0.106314 0.244797 Vib (Bot) 5 0.906793D+00 -0.042492 -0.097841 Vib (Bot) 6 0.819679D+00 -0.086356 -0.198842 Vib (Bot) 7 0.654641D+00 -0.183997 -0.423668 Vib (Bot) 8 0.624148D+00 -0.204712 -0.471367 Vib (Bot) 9 0.530747D+00 -0.275113 -0.633470 Vib (Bot) 10 0.418518D+00 -0.378286 -0.871036 Vib (Bot) 11 0.397068D+00 -0.401135 -0.923647 Vib (Bot) 12 0.383092D+00 -0.416697 -0.959481 Vib (Bot) 13 0.338974D+00 -0.469834 -1.081833 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276861 Vib (V=0) 0.487987D+03 2.688408 6.190288 Vib (V=0) 1 0.365986D+01 0.563464 1.297424 Vib (V=0) 2 0.269688D+01 0.430862 0.992096 Vib (V=0) 3 0.246572D+01 0.391944 0.902484 Vib (V=0) 4 0.187173D+01 0.272244 0.626865 Vib (V=0) 5 0.153551D+01 0.186252 0.428861 Vib (V=0) 6 0.146014D+01 0.164395 0.378534 Vib (V=0) 7 0.132374D+01 0.121804 0.280465 Vib (V=0) 8 0.129973D+01 0.113852 0.262153 Vib (V=0) 9 0.122917D+01 0.089613 0.206341 Vib (V=0) 10 0.115204D+01 0.061468 0.141535 Vib (V=0) 11 0.113849D+01 0.056327 0.129698 Vib (V=0) 12 0.112989D+01 0.053035 0.122119 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957012D+06 5.980917 13.771571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001910 0.000003018 0.000001383 2 6 -0.000004455 0.000001635 -0.000001042 3 6 0.000017826 0.000006031 0.000009517 4 6 0.000005977 -0.000012357 0.000000270 5 6 -0.000001003 0.000001282 -0.000005756 6 6 0.000001685 -0.000004185 -0.000000905 7 1 0.000001230 0.000000121 -0.000002250 8 1 0.000000614 0.000000085 -0.000001091 9 1 -0.000001634 -0.000000157 0.000002355 10 1 -0.000001606 -0.000000095 0.000002745 11 6 0.000000841 0.000002233 -0.000007177 12 1 -0.000000551 -0.000000613 -0.000005844 13 1 -0.000003831 -0.000001845 0.000002164 14 6 -0.000003726 0.000009158 -0.000000923 15 1 -0.000003631 -0.000002241 0.000004128 16 1 0.000006408 0.000001015 -0.000003416 17 16 -0.000004500 -0.000010219 0.000011320 18 8 -0.000003604 0.000007158 -0.000004751 19 8 -0.000007950 -0.000000023 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017826 RMS 0.000005062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031455 RMS 0.000007026 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 --- -0.04663 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07602 0.07985 0.08864 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19371 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26657 0.27210 0.27428 0.27738 0.28040 Eigenvalues --- 0.30877 0.40266 0.41084 0.43440 0.45178 Eigenvalues --- 0.49207 0.62193 0.64060 0.67291 0.70975 Eigenvalues --- 0.92274 Eigenvectors required to have negative eigenvalues: R17 D19 D25 D17 D28 1 -0.69498 -0.31193 0.28431 -0.25504 0.24058 R18 R19 A27 R7 R9 1 -0.16510 0.16038 -0.14720 0.12466 0.11191 Angle between quadratic step and forces= 77.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014943 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59245 -0.00001 0.00000 -0.00004 -0.00004 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58997 -0.00001 0.00000 -0.00004 -0.00004 2.58993 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92590 -0.00002 0.00000 0.00012 0.00012 3.92602 R18 4.17071 0.00000 0.00000 0.00040 0.00040 4.17112 R19 2.74758 -0.00001 0.00000 -0.00006 -0.00006 2.74753 R20 2.69830 -0.00001 0.00000 -0.00002 -0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05097 A8 2.10305 0.00000 0.00000 -0.00002 -0.00002 2.10303 A9 2.12249 0.00001 0.00000 0.00003 0.00003 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A12 2.10297 0.00001 0.00000 0.00001 0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12638 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13117 0.00001 0.00000 0.00004 0.00004 2.13122 A24 1.67313 -0.00003 0.00000 -0.00009 -0.00009 1.67305 A25 1.97826 -0.00001 0.00000 -0.00003 -0.00003 1.97823 A26 1.72918 0.00001 0.00000 -0.00015 -0.00015 1.72903 A27 2.24689 0.00001 0.00000 0.00008 0.00008 2.24697 A28 2.12831 -0.00003 0.00000 -0.00008 -0.00008 2.12823 A29 1.87636 -0.00002 0.00000 -0.00012 -0.00012 1.87624 D1 -0.02023 0.00000 0.00000 0.00010 0.00010 -0.02013 D2 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D3 3.12222 0.00000 0.00000 0.00012 0.00012 3.12234 D4 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D5 0.00500 0.00000 0.00000 -0.00016 -0.00016 0.00484 D6 -3.13459 0.00000 0.00000 -0.00022 -0.00022 -3.13481 D7 -3.13741 0.00000 0.00000 -0.00018 -0.00018 -3.13759 D8 0.00618 0.00000 0.00000 -0.00023 -0.00023 0.00595 D9 0.00999 0.00000 0.00000 0.00006 0.00006 0.01004 D10 3.02985 0.00000 0.00000 -0.00002 -0.00002 3.02983 D11 3.13198 0.00000 0.00000 0.00013 0.00013 3.13211 D12 -0.13135 0.00000 0.00000 0.00005 0.00005 -0.13130 D13 0.01423 0.00000 0.00000 -0.00016 -0.00016 0.01407 D14 3.02263 0.00000 0.00000 -0.00014 -0.00014 3.02249 D15 -3.00419 0.00001 0.00000 -0.00008 -0.00008 -3.00427 D16 0.00421 0.00000 0.00000 -0.00006 -0.00006 0.00415 D17 2.77196 0.00001 0.00000 0.00030 0.00030 2.77225 D18 0.03341 0.00001 0.00000 0.00018 0.00018 0.03359 D19 -0.49644 0.00000 0.00000 0.00021 0.00021 -0.49622 D20 3.04820 0.00000 0.00000 0.00009 0.00009 3.04830 D21 -0.02964 0.00000 0.00000 0.00011 0.00011 -0.02953 D22 3.12302 0.00000 0.00000 0.00020 0.00020 3.12322 D23 -3.03861 0.00000 0.00000 0.00009 0.00009 -3.03852 D24 0.11405 0.00000 0.00000 0.00018 0.00018 0.11423 D25 0.39423 0.00000 0.00000 0.00005 0.00005 0.39428 D26 -2.90395 0.00001 0.00000 0.00015 0.00015 -2.90380 D27 -1.07881 0.00001 0.00000 -0.00008 -0.00008 -1.07889 D28 -2.88366 0.00000 0.00000 0.00007 0.00007 -2.88359 D29 0.10134 0.00001 0.00000 0.00017 0.00017 0.10151 D30 1.92649 0.00001 0.00000 -0.00006 -0.00006 1.92643 D31 0.02038 0.00000 0.00000 0.00005 0.00005 0.02043 D32 -3.12329 0.00000 0.00000 0.00010 0.00010 -3.12319 D33 -3.13276 0.00000 0.00000 -0.00004 -0.00004 -3.13280 D34 0.00675 0.00000 0.00000 0.00002 0.00002 0.00677 D35 0.98825 -0.00001 0.00000 0.00020 0.00020 0.98845 D36 -3.13279 0.00000 0.00000 0.00019 0.00019 -3.13261 D37 1.82063 0.00000 0.00000 -0.00021 -0.00021 1.82042 D38 1.33196 0.00000 0.00000 -0.00011 -0.00011 1.33185 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.001623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,18) 2.0775 -DE/DX = 0.0 ! ! R18 R(15,18) 2.207 -DE/DX = 0.0 ! ! R19 R(17,18) 1.454 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6088 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5133 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.4958 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.6097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9039 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4915 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9996 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8774 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.9926 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.8324 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,14,15) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,14,16) 122.1072 -DE/DX = 0.0 ! ! A24 A(4,14,18) 95.8636 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3458 -DE/DX = 0.0 ! ! A26 A(16,14,18) 99.0747 -DE/DX = 0.0 ! ! A27 A(18,17,19) 128.7371 -DE/DX = 0.0 ! ! A28 A(14,18,17) 121.9434 -DE/DX = 0.0 ! ! A29 A(15,18,17) 107.5077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1592 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9871 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8898 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0618 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2866 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5989 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7605 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.354 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5724 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 173.5975 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4493 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -7.5255 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8154 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 173.1839 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -172.1272 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) 0.2413 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 158.8214 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 1.9143 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -28.4437 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) 174.6492 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6985 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.936 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.0997 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 6.5348 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) 22.5879 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) -166.3843 -DE/DX = 0.0 ! ! D27 D(3,4,14,18) -61.811 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) -165.2213 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) 5.8064 -DE/DX = 0.0 ! ! D30 D(5,4,14,18) 110.3798 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1677 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9514 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.494 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3869 -DE/DX = 0.0 ! ! D35 D(4,14,18,17) 56.6228 -DE/DX = 0.0 ! ! D36 D(16,14,18,17) -179.4958 -DE/DX = 0.0 ! ! D37 D(19,17,18,14) 104.3144 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:54:46 2018.