Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6996. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_ endo_PM6_product_attempt1_notfrozen_minimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.92188 0.3321 -0.53342 C -1.90648 1.26282 -0.35755 C -0.68736 0.88612 0.24691 C -0.48269 -0.45847 0.62377 C -1.51793 -1.39672 0.42517 C -2.72574 -1.00263 -0.13661 H 0.75166 2.05091 1.45452 H -3.86606 0.62769 -0.98701 H -2.05002 2.2936 -0.681 C 0.41926 1.86219 0.43529 C 0.83676 -0.88158 1.12893 H -1.35937 -2.43701 0.70525 H -3.52421 -1.73015 -0.28239 H 0.90952 -1.96538 1.31086 O 1.84906 1.22193 -0.04982 O 1.64449 -1.0255 -1.40804 S 2.09626 -0.39877 -0.16848 H 0.44423 2.72706 -0.22486 H 1.12209 -0.3808 2.06812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,6) 1.4062 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4119 estimate D2E/DX2 ! ! R5 R(2,9) 1.0898 estimate D2E/DX2 ! ! R6 R(3,4) 1.4113 estimate D2E/DX2 ! ! R7 R(3,10) 1.4875 estimate D2E/DX2 ! ! R8 R(4,5) 1.4112 estimate D2E/DX2 ! ! R9 R(4,11) 1.4748 estimate D2E/DX2 ! ! R10 R(5,6) 1.3891 estimate D2E/DX2 ! ! R11 R(5,12) 1.0889 estimate D2E/DX2 ! ! R12 R(6,13) 1.09 estimate D2E/DX2 ! ! R13 R(7,10) 1.0885 estimate D2E/DX2 ! ! R14 R(10,18) 1.0883 estimate D2E/DX2 ! ! R15 R(11,14) 1.1014 estimate D2E/DX2 ! ! R16 R(11,17) 1.8715 estimate D2E/DX2 ! ! R17 R(11,19) 1.1019 estimate D2E/DX2 ! ! R18 R(15,17) 1.6437 estimate D2E/DX2 ! ! R19 R(16,17) 1.4606 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8975 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.3381 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.7612 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4501 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0026 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.5461 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.585 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.4321 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.9101 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3051 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6381 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.9148 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4065 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4818 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.108 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.309 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.5774 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1103 estimate D2E/DX2 ! ! A19 A(3,10,7) 117.3548 estimate D2E/DX2 ! ! A20 A(3,10,18) 117.4965 estimate D2E/DX2 ! ! A21 A(7,10,18) 115.0353 estimate D2E/DX2 ! ! A22 A(4,11,14) 113.4523 estimate D2E/DX2 ! ! A23 A(4,11,17) 106.8946 estimate D2E/DX2 ! ! A24 A(4,11,19) 113.1542 estimate D2E/DX2 ! ! A25 A(14,11,17) 108.8996 estimate D2E/DX2 ! ! A26 A(14,11,19) 106.8168 estimate D2E/DX2 ! ! A27 A(17,11,19) 107.4186 estimate D2E/DX2 ! ! A28 A(11,17,15) 95.9183 estimate D2E/DX2 ! ! A29 A(11,17,16) 105.6325 estimate D2E/DX2 ! ! A30 A(15,17,16) 115.9652 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.5114 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.8904 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.1476 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4506 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.3065 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6465 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.0382 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.3018 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 2.5953 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.4587 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -177.8047 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9413 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.86 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.8496 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.8028 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -3.0931 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 119.975 estimate D2E/DX2 ! ! D18 D(2,3,10,18) -23.7712 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -63.1409 estimate D2E/DX2 ! ! D20 D(4,3,10,18) 153.1128 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0703 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.362 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -175.583 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 3.7086 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -175.0518 estimate D2E/DX2 ! ! D26 D(3,4,11,17) -55.0011 estimate D2E/DX2 ! ! D27 D(3,4,11,19) 63.0428 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 0.5873 estimate D2E/DX2 ! ! D29 D(5,4,11,17) 120.6379 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -121.3181 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.0256 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.6379 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -178.2616 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 1.0749 estimate D2E/DX2 ! ! D35 D(4,11,17,15) 63.6356 estimate D2E/DX2 ! ! D36 D(4,11,17,16) -55.448 estimate D2E/DX2 ! ! D37 D(14,11,17,15) -173.4337 estimate D2E/DX2 ! ! D38 D(14,11,17,16) 67.4827 estimate D2E/DX2 ! ! D39 D(19,11,17,15) -58.0988 estimate D2E/DX2 ! ! D40 D(19,11,17,16) -177.1824 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921882 0.332095 -0.533420 2 6 0 -1.906479 1.262816 -0.357548 3 6 0 -0.687359 0.886120 0.246910 4 6 0 -0.482688 -0.458472 0.623766 5 6 0 -1.517929 -1.396719 0.425173 6 6 0 -2.725739 -1.002634 -0.136606 7 1 0 0.751659 2.050914 1.454517 8 1 0 -3.866064 0.627690 -0.987006 9 1 0 -2.050020 2.293600 -0.681001 10 6 0 0.419255 1.862192 0.435290 11 6 0 0.836761 -0.881580 1.128929 12 1 0 -1.359372 -2.437007 0.705247 13 1 0 -3.524208 -1.730145 -0.282388 14 1 0 0.909518 -1.965384 1.310855 15 8 0 1.849059 1.221932 -0.049818 16 8 0 1.644491 -1.025504 -1.408039 17 16 0 2.096258 -0.398766 -0.168475 18 1 0 0.444226 2.727057 -0.224863 19 1 0 1.122086 -0.380804 2.068117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388602 0.000000 3 C 2.430834 1.411922 0.000000 4 C 2.813138 2.439875 1.411325 0.000000 5 C 2.424620 2.799420 2.435771 1.411195 0.000000 6 C 1.406213 2.419146 2.805257 2.430135 1.389138 7 H 4.516762 3.312156 2.210392 2.917324 4.254028 8 H 1.088392 2.153967 3.419576 3.901483 3.406790 9 H 2.151610 1.089836 2.167686 3.425324 3.889113 10 C 3.800368 2.529206 1.487548 2.496899 3.791212 11 C 4.285301 3.785950 2.495128 1.474841 2.511017 12 H 3.412281 3.888129 3.421235 2.165598 1.088936 13 H 2.163018 3.403015 3.895216 3.418934 2.153363 14 H 4.833155 4.597247 3.437015 2.163588 2.645810 15 O 4.877249 3.768346 2.575700 2.952036 4.291801 16 O 4.843531 4.353083 3.439577 2.995772 3.674148 17 S 5.084198 4.338030 3.093865 2.698550 3.796140 18 H 4.142673 2.772620 2.211810 3.424461 4.612822 19 H 4.861059 4.213970 2.862863 2.160436 3.271242 6 7 8 9 10 6 C 0.000000 7 H 4.893682 0.000000 8 H 2.163672 5.413868 0.000000 9 H 3.408536 3.531111 2.483327 0.000000 10 C 4.292468 1.088546 4.680906 2.744001 0.000000 11 C 3.782544 2.951740 5.373234 4.657373 2.860722 12 H 2.152464 5.015904 4.305763 4.977682 4.660419 13 H 1.089990 5.966262 2.484500 4.303794 5.382458 14 H 4.029532 4.021966 5.900032 5.555655 3.956932 15 O 5.087730 2.038264 5.821861 4.092637 1.640000 16 O 4.551481 4.296012 5.768582 5.019407 3.638386 17 S 4.859766 3.231560 6.105153 4.970225 2.879028 18 H 4.895617 1.836301 4.854566 2.572394 1.088309 19 H 4.478084 2.535147 5.935695 4.977182 2.862014 11 12 13 14 15 11 C 0.000000 12 H 2.724309 0.000000 13 H 4.661537 2.482255 0.000000 14 H 1.101373 2.395214 4.717169 0.000000 15 O 2.615140 4.924631 6.135213 3.590704 0.000000 16 O 2.666336 3.934655 5.336577 2.969166 2.633929 17 S 1.871550 4.105995 5.777126 2.459890 1.643730 18 H 3.874157 5.548480 5.968118 4.959226 2.066300 19 H 1.101935 3.499003 5.379000 1.769046 2.753707 16 17 18 19 16 O 0.000000 17 S 1.460621 0.000000 18 H 4.113667 3.535980 0.000000 19 H 3.573822 2.439606 3.921231 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 -2.921602 0.347148 -0.525306 2 6 0 -1.901706 1.272658 -0.347941 3 6 0 -0.682879 0.888108 0.252146 4 6 0 -0.483276 -0.458918 0.622982 5 6 0 -1.523096 -1.391772 0.422911 6 6 0 -2.730439 -0.990059 -0.134452 7 1 0 0.764021 2.041558 1.461223 8 1 0 -3.865507 0.648767 -0.975491 9 1 0 -2.041440 2.305392 -0.666810 10 6 0 0.428457 1.858514 0.441996 11 6 0 0.835447 -0.889911 1.123352 12 1 0 -1.368486 -2.433897 0.698328 13 1 0 -3.532439 -1.713441 -0.281390 14 1 0 0.903841 -1.974767 1.300640 15 8 0 1.854309 1.213981 -0.049044 16 8 0 1.636728 -1.026901 -1.416044 17 16 0 2.094089 -0.407285 -0.174951 18 1 0 0.455730 2.725982 -0.214642 19 1 0 1.125125 -0.394281 2.063936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8851652 0.8027594 0.6721952 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.521027954747 0.656015560572 -0.992684730552 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 -3.593702928108 2.404975763055 -0.657512974269 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 -1.290453424172 1.678280058206 0.476486467257 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 -0.913259582151 -0.867229071609 1.177265936034 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 -2.878233481695 -2.630068715960 0.799186017475 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 -5.159781025166 -1.870940505296 -0.254076522554 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 1.443790135226 3.857986302754 2.761310823453 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 -7.304749719883 1.225991278403 -1.843410660268 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 -3.857762944507 4.356559220806 -1.260087703644 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 C10 Shell 10 SP 6 bf 28 - 31 0.809665946783 3.512083408432 0.835250843511 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 C11 Shell 11 SP 6 bf 32 - 35 1.578765877665 -1.681687811940 2.122828280243 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 36 - 36 -2.586064439091 -4.599397867324 1.319647746392 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 37 - 37 -6.675342031279 -3.237935035522 -0.531749366814 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 H14 Shell 14 S 6 bf 38 - 38 1.708011468944 -3.731768937414 2.457854156493 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 O15 Shell 15 SP 6 bf 39 - 42 3.504137038519 2.294091112928 -0.092680410263 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 O16 Shell 16 SP 6 bf 43 - 46 3.092966865394 -1.940562170279 -2.675934480646 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 S17 Shell 17 SPD 6 bf 47 - 55 3.957253862019 -0.769657231051 -0.330610350308 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 H18 Shell 18 S 6 bf 56 - 56 0.861205266384 5.151359645206 -0.405614601259 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 H19 Shell 19 S 6 bf 57 - 57 2.126178670144 -0.745082564055 3.900274434993 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 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 343.9421116545 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) = -0.590302031908E-01 A.U. after 22 cycles NFock= 21 Conv=0.25D-08 -V/T= 0.9983 ********************************************************************** 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 -- -1.14984 -1.10170 -1.03794 -0.99092 -0.98074 Alpha occ. eigenvalues -- -0.91304 -0.86719 -0.79234 -0.78325 -0.70996 Alpha occ. eigenvalues -- -0.64214 -0.60842 -0.60134 -0.57731 -0.55575 Alpha occ. eigenvalues -- -0.54110 -0.52898 -0.52027 -0.50940 -0.49002 Alpha occ. eigenvalues -- -0.47707 -0.46640 -0.44625 -0.44054 -0.40664 Alpha occ. eigenvalues -- -0.40270 -0.36183 -0.35373 -0.31789 Alpha virt. eigenvalues -- -0.00913 0.00255 0.01516 0.03023 0.05687 Alpha virt. eigenvalues -- 0.08196 0.09624 0.12579 0.13737 0.15983 Alpha virt. eigenvalues -- 0.16721 0.17239 0.17556 0.18127 0.19066 Alpha virt. eigenvalues -- 0.19517 0.20010 0.20029 0.20884 0.21477 Alpha virt. eigenvalues -- 0.21919 0.22338 0.22586 0.22599 0.23235 Alpha virt. eigenvalues -- 0.24805 0.24990 0.28308 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14984 -1.10170 -1.03794 -0.99092 -0.98074 1 1 C 1S 0.05226 0.32936 -0.23571 -0.26942 0.16848 2 1PX 0.02626 0.11267 -0.03262 -0.05116 -0.03092 3 1PY -0.00600 -0.03125 0.04237 -0.07379 -0.12046 4 1PZ 0.01127 0.05234 -0.02334 -0.00282 0.01562 5 2 C 1S 0.07176 0.34486 -0.09791 -0.34585 -0.15416 6 1PX 0.02356 0.02333 0.08854 0.02242 -0.13827 7 1PY -0.02788 -0.11671 0.06292 0.01591 -0.05012 8 1PZ 0.01395 0.04018 0.01789 0.00409 -0.04719 9 3 C 1S 0.16227 0.36683 0.16208 -0.12335 -0.35790 10 1PX 0.03210 -0.07680 0.14799 0.07677 -0.03693 11 1PY -0.04763 -0.07232 0.03571 -0.17882 -0.07065 12 1PZ 0.00836 -0.01324 0.04081 0.07878 -0.00861 13 4 C 1S 0.21910 0.34641 0.10302 0.37521 -0.10841 14 1PX 0.05098 -0.10573 0.11556 0.05317 -0.06092 15 1PY 0.01583 0.04592 0.06767 -0.14406 -0.13482 16 1PZ -0.01369 -0.04336 0.02782 0.05051 0.00048 17 5 C 1S 0.10027 0.32971 -0.13713 0.29062 0.20568 18 1PX 0.03263 -0.01563 0.08388 0.11504 -0.11049 19 1PY 0.03937 0.12280 -0.02182 0.01869 -0.00805 20 1PZ -0.00112 -0.03110 0.03707 0.04106 -0.04143 21 6 C 1S 0.05698 0.32812 -0.24745 -0.01313 0.32735 22 1PX 0.02759 0.09322 -0.02579 0.07901 0.02247 23 1PY 0.01485 0.08270 -0.04813 -0.10290 0.00584 24 1PZ 0.00635 0.01755 0.00111 0.05461 0.00720 25 7 H 1S 0.04336 0.05202 0.15153 -0.07441 -0.10571 26 8 H 1S 0.01188 0.09436 -0.08383 -0.11093 0.07004 27 9 H 1S 0.01962 0.10294 -0.02186 -0.15357 -0.07985 28 10 C 1S 0.10316 0.13850 0.33127 -0.20441 -0.27561 29 1PX 0.00030 -0.05622 0.04799 0.00014 0.15231 30 1PY -0.05903 -0.04475 -0.07401 -0.00546 0.01172 31 1PZ -0.00815 -0.00604 -0.01064 0.03790 -0.01238 32 11 C 1S 0.24499 0.07529 0.17512 0.38010 -0.04630 33 1PX 0.01087 -0.08501 -0.01598 -0.10753 0.04611 34 1PY 0.04240 0.02179 0.06305 -0.01171 -0.01491 35 1PZ -0.08875 0.00206 -0.00089 -0.01193 -0.00148 36 12 H 1S 0.03395 0.09472 -0.04135 0.13953 0.08407 37 13 H 1S 0.01334 0.09428 -0.08864 -0.00405 0.13842 38 14 H 1S 0.08759 0.02614 0.04750 0.17699 -0.01253 39 15 O 1S 0.23424 -0.01713 0.51256 -0.29653 0.53137 40 1PX -0.03847 -0.03030 -0.10867 0.04666 0.05653 41 1PY -0.14193 0.04155 -0.05652 0.00904 -0.14750 42 1PZ -0.01048 0.02140 0.05732 0.00352 -0.01343 43 16 O 1S 0.48521 -0.24795 -0.37975 -0.11548 -0.18545 44 1PX 0.06077 -0.03907 -0.05422 -0.02448 -0.01167 45 1PY 0.12635 -0.05205 -0.03327 -0.03469 0.01292 46 1PZ 0.24023 -0.09799 -0.10048 -0.01301 -0.03242 47 17 S 1S 0.57795 -0.18583 0.00453 -0.02758 0.12576 48 1PX -0.19207 0.02710 -0.02835 -0.03747 0.01136 49 1PY -0.02433 0.03695 0.21014 -0.08659 0.20929 50 1PZ -0.15333 0.11051 0.19891 0.10518 0.06756 51 1D 0 0.03104 -0.01741 -0.03508 -0.00024 -0.02766 52 1D+1 0.01629 -0.01457 -0.02732 -0.01721 -0.00762 53 1D-1 0.04318 -0.02115 -0.02438 -0.01581 -0.00607 54 1D+2 -0.01880 0.00927 -0.01121 0.01777 -0.03165 55 1D-2 0.01196 -0.00718 -0.01867 0.00703 -0.01085 56 18 H 1S 0.03023 0.05097 0.12660 -0.10900 -0.11563 57 19 H 1S 0.08789 0.03344 0.09585 0.14901 -0.01996 6 7 8 9 10 O O O O O Eigenvalues -- -0.91304 -0.86719 -0.79234 -0.78325 -0.70996 1 1 C 1S -0.24397 0.27753 -0.13869 -0.21848 0.18942 2 1PX -0.04471 -0.11717 -0.01825 0.11430 -0.06472 3 1PY -0.17426 -0.12989 -0.21199 0.14083 0.12875 4 1PZ 0.02356 -0.01513 0.04406 0.01023 -0.05781 5 2 C 1S -0.30861 -0.13977 -0.14347 0.29056 -0.09866 6 1PX 0.11390 -0.13799 0.20442 0.07474 -0.21949 7 1PY 0.03288 0.00079 -0.02886 0.18067 -0.05352 8 1PZ 0.03604 -0.05528 0.09092 -0.01329 -0.07679 9 3 C 1S 0.03833 -0.18763 0.27135 -0.08372 -0.15956 10 1PX 0.14638 0.17036 0.04340 -0.14285 0.12609 11 1PY 0.05405 0.14367 -0.00396 0.29539 -0.05961 12 1PZ 0.04718 0.04211 0.02208 -0.12775 0.06512 13 4 C 1S -0.00941 -0.19845 -0.09984 -0.27631 0.12051 14 1PX -0.14960 0.20026 0.00771 -0.05355 -0.11996 15 1PY -0.01612 -0.04552 0.26019 -0.21556 -0.11760 16 1PZ -0.04321 0.08386 -0.07292 0.01103 -0.06051 17 5 C 1S 0.31105 -0.14728 -0.13293 0.29242 0.14046 18 1PX -0.10491 -0.13288 -0.20331 -0.09437 0.20042 19 1PY -0.01332 -0.06902 0.03065 -0.18414 0.04104 20 1PZ -0.03417 -0.03817 -0.08999 0.00075 0.05684 21 6 C 1S 0.23387 0.27850 0.23767 -0.00538 -0.20735 22 1PX 0.09062 -0.14763 -0.05595 0.15270 0.07655 23 1PY -0.14249 0.06589 -0.05393 -0.21765 0.12597 24 1PZ 0.06933 -0.07318 -0.00940 0.10840 -0.00461 25 7 H 1S 0.16854 0.19045 -0.06661 0.02473 0.15528 26 8 H 1S -0.12013 0.16607 -0.09802 -0.13576 0.15835 27 9 H 1S -0.13502 -0.04084 -0.11314 0.22993 -0.04530 28 10 C 1S 0.35852 0.32581 -0.06396 0.08336 0.19614 29 1PX 0.03606 0.04496 -0.20532 -0.06152 0.03077 30 1PY 0.02664 0.07164 -0.10926 0.11224 0.10509 31 1PZ -0.00062 0.04623 0.01975 -0.03037 0.08285 32 11 C 1S -0.31413 0.31734 -0.10582 0.09068 -0.25503 33 1PX -0.04746 0.08797 0.15295 0.16452 -0.02496 34 1PY -0.00674 -0.01779 0.10775 -0.10949 0.05653 35 1PZ -0.00154 0.04779 -0.07328 0.02071 -0.20488 36 12 H 1S 0.13356 -0.04209 -0.10873 0.22895 0.06445 37 13 H 1S 0.11524 0.16807 0.15208 0.00829 -0.18167 38 14 H 1S -0.13646 0.15931 -0.11312 0.11511 -0.17256 39 15 O 1S 0.07685 -0.21351 -0.26392 -0.10076 -0.23517 40 1PX -0.11888 -0.11900 0.09751 0.03438 -0.02898 41 1PY 0.14463 0.10594 -0.26325 -0.06825 -0.12890 42 1PZ 0.02314 0.07390 -0.03511 -0.00611 0.01567 43 16 O 1S 0.23816 -0.04957 -0.30731 -0.18189 -0.31431 44 1PX 0.02010 -0.01507 0.01789 0.01562 0.04773 45 1PY 0.01031 -0.03014 0.05333 0.01174 0.08913 46 1PZ -0.00357 0.02284 0.07720 0.06174 0.14769 47 17 S 1S -0.16241 0.03052 0.33073 0.21166 0.31550 48 1PX 0.03714 -0.06117 -0.00484 0.00063 0.00693 49 1PY -0.03433 -0.12813 0.08052 -0.01576 0.03286 50 1PZ -0.15541 0.10894 0.09040 0.08752 -0.00103 51 1D 0 0.01381 0.01509 -0.01552 -0.00187 -0.00955 52 1D+1 0.02353 -0.01669 -0.01156 -0.01002 0.00360 53 1D-1 0.01908 -0.01047 -0.00950 -0.01116 0.00220 54 1D+2 0.00456 0.02502 -0.01196 -0.00431 0.00047 55 1D-2 -0.00198 0.00553 -0.00653 0.00345 -0.00612 56 18 H 1S 0.17370 0.16365 -0.09164 0.10249 0.11379 57 19 H 1S -0.14742 0.17802 -0.03551 0.04958 -0.21046 11 12 13 14 15 O O O O O Eigenvalues -- -0.64214 -0.60842 -0.60134 -0.57731 -0.55575 1 1 C 1S -0.05580 -0.00829 0.09927 -0.16448 -0.01522 2 1PX 0.30577 0.11338 -0.05296 0.10209 -0.22187 3 1PY -0.09549 0.25407 -0.10739 -0.08728 0.02073 4 1PZ 0.14403 0.01146 0.04990 0.09403 -0.03199 5 2 C 1S -0.01900 0.05372 -0.11525 0.13921 0.01775 6 1PX 0.03532 -0.26264 0.07211 -0.03453 0.12509 7 1PY -0.27573 -0.02211 -0.11483 0.24654 0.03371 8 1PZ 0.08007 -0.04528 0.13861 -0.01880 0.14029 9 3 C 1S -0.08269 -0.04165 0.06111 -0.21022 0.11684 10 1PX -0.20403 0.09908 -0.06266 -0.14777 -0.21498 11 1PY -0.13321 -0.13955 0.20129 -0.05225 -0.07543 12 1PZ -0.05609 0.20076 0.10279 0.07208 0.10871 13 4 C 1S -0.08996 -0.06511 -0.08082 0.20482 0.01481 14 1PX -0.17967 0.01997 -0.17812 0.06147 -0.17223 15 1PY 0.03763 0.23476 -0.09827 -0.09658 0.07205 16 1PZ -0.08807 0.06402 0.13062 0.13250 0.02257 17 5 C 1S -0.05449 0.07767 0.06036 -0.15107 -0.01068 18 1PX -0.07087 -0.24528 0.09484 0.01482 0.13082 19 1PY 0.26412 -0.08586 0.04239 0.27299 -0.10715 20 1PZ -0.08911 -0.02688 0.10857 -0.00520 0.13515 21 6 C 1S -0.02123 -0.02997 -0.08123 0.16533 -0.03565 22 1PX 0.23594 0.18875 0.03796 -0.13346 -0.26717 23 1PY 0.20348 -0.15432 0.22241 -0.05276 -0.11194 24 1PZ 0.04515 0.13513 0.00774 -0.00707 -0.03067 25 7 H 1S 0.09771 0.23203 0.11855 0.20187 0.22378 26 8 H 1S -0.25436 -0.02603 0.04724 -0.19002 0.14157 27 9 H 1S -0.19668 0.03875 -0.16547 0.24607 -0.01212 28 10 C 1S 0.02487 -0.00344 0.09434 0.03237 -0.05769 29 1PX 0.23002 0.08925 -0.25890 0.08021 0.13315 30 1PY 0.15087 -0.16288 0.10220 0.29970 -0.02781 31 1PZ 0.03208 0.35917 0.16623 0.19568 0.33757 32 11 C 1S 0.05464 -0.01295 0.03395 -0.00201 -0.05473 33 1PX 0.24154 0.10358 0.02374 -0.25547 0.09779 34 1PY -0.08256 0.27775 -0.10300 0.14342 -0.17433 35 1PZ 0.04621 0.14697 0.32793 -0.00559 0.03893 36 12 H 1S -0.20768 0.06023 0.03479 -0.26057 0.10765 37 13 H 1S -0.21606 -0.05184 -0.16069 0.17923 0.17727 38 14 H 1S 0.08572 -0.16075 0.11781 -0.11720 0.10494 39 15 O 1S 0.02495 -0.07202 -0.01462 -0.03162 0.12869 40 1PX -0.08575 -0.01033 0.33988 0.19665 0.13320 41 1PY 0.19055 -0.11220 -0.26809 -0.06020 0.24548 42 1PZ 0.10203 0.19932 -0.08535 -0.00455 0.19736 43 16 O 1S 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36 12 H 1S 0.84296 37 13 H 1S 0.00000 0.85498 38 14 H 1S 0.00000 0.00000 0.81456 39 15 O 1S 0.00000 0.00000 0.00000 1.90361 40 1PX 0.00000 0.00000 0.00000 0.00000 1.44726 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42484 42 1PZ 0.00000 1.85241 43 16 O 1S 0.00000 0.00000 1.88488 44 1PX 0.00000 0.00000 0.00000 1.76094 45 1PY 0.00000 0.00000 0.00000 0.00000 1.59579 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.44359 47 17 S 1S 0.00000 1.83431 48 1PX 0.00000 0.00000 1.06450 49 1PY 0.00000 0.00000 0.00000 0.74198 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.77437 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08787 52 1D+1 0.00000 0.07044 53 1D-1 0.00000 0.00000 0.10476 54 1D+2 0.00000 0.00000 0.00000 0.08272 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.02379 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84908 57 19 H 1S 0.00000 0.81326 Gross orbital populations: 1 1 1 C 1S 1.10474 2 1PX 1.05229 3 1PY 0.98820 4 1PZ 1.03644 5 2 C 1S 1.10508 6 1PX 0.96734 7 1PY 1.05463 8 1PZ 0.96987 9 3 C 1S 1.09631 10 1PX 0.98650 11 1PY 0.99139 12 1PZ 1.06633 13 4 C 1S 1.08123 14 1PX 0.91791 15 1PY 0.94108 16 1PZ 0.93101 17 5 C 1S 1.10897 18 1PX 0.99117 19 1PY 1.06781 20 1PZ 1.03724 21 6 C 1S 1.10631 22 1PX 1.01602 23 1PY 1.00760 24 1PZ 0.95997 25 7 H 1S 0.85888 26 8 H 1S 0.84757 27 9 H 1S 0.85434 28 10 C 1S 1.13153 29 1PX 0.79392 30 1PY 0.97704 31 1PZ 1.07136 32 11 C 1S 1.13369 33 1PX 1.10946 34 1PY 1.19574 35 1PZ 1.16811 36 12 H 1S 0.84296 37 13 H 1S 0.85498 38 14 H 1S 0.81456 39 15 O 1S 1.90361 40 1PX 1.44726 41 1PY 1.42484 42 1PZ 1.85241 43 16 O 1S 1.88488 44 1PX 1.76094 45 1PY 1.59579 46 1PZ 1.44359 47 17 S 1S 1.83431 48 1PX 1.06450 49 1PY 0.74198 50 1PZ 0.77437 51 1D 0 0.08787 52 1D+1 0.07044 53 1D-1 0.10476 54 1D+2 0.08272 55 1D-2 0.02379 56 18 H 1S 0.84908 57 19 H 1S 0.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181666 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.871227 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205183 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089906 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.858876 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847567 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854340 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.973861 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842963 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 0.854981 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.814558 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628125 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.685193 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784748 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849085 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.813264 Mulliken charges: 1 1 C -0.181666 2 C -0.096930 3 C -0.140524 4 C 0.128773 5 C -0.205183 6 C -0.089906 7 H 0.141124 8 H 0.152433 9 H 0.145660 10 C 0.026139 11 C -0.607002 12 H 0.157037 13 H 0.145019 14 H 0.185442 15 O -0.628125 16 O -0.685193 17 S 1.215252 18 H 0.150915 19 H 0.186736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029232 2 C 0.048730 3 C -0.140524 4 C 0.128773 5 C -0.048147 6 C 0.055113 10 C 0.318178 11 C -0.234824 15 O -0.628125 16 O -0.685193 17 S 1.215252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6396 Y= 1.0915 Z= 4.0129 Tot= 4.2076 N-N= 3.439421116545D+02 E-N=-6.165015340166D+02 KE=-3.435133336821D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.149841 -0.946424 2 O -1.101697 -1.077046 3 O -1.037939 -0.934722 4 O -0.990921 -0.981570 5 O -0.980744 -0.903750 6 O -0.913044 -0.897905 7 O -0.867190 -0.855684 8 O -0.792342 -0.724399 9 O -0.783249 -0.762047 10 O -0.709963 -0.678788 11 O -0.642141 -0.610624 12 O -0.608420 -0.570405 13 O -0.601338 -0.529226 14 O -0.577310 -0.580491 15 O -0.555754 -0.503135 16 O -0.541103 -0.474923 17 O -0.528975 -0.506514 18 O -0.520266 -0.488310 19 O -0.509399 -0.472628 20 O -0.490019 -0.405046 21 O -0.477070 -0.452496 22 O -0.466399 -0.408109 23 O -0.446245 -0.427813 24 O -0.440544 -0.369865 25 O -0.406644 -0.282894 26 O -0.402701 -0.284834 27 O -0.361833 -0.387099 28 O -0.353727 -0.378723 29 O -0.317888 -0.280196 30 V -0.009126 -0.250371 31 V 0.002545 -0.269465 32 V 0.015162 -0.191843 33 V 0.030231 -0.159742 34 V 0.056874 -0.128736 35 V 0.081965 -0.154690 36 V 0.096237 -0.196802 37 V 0.125787 -0.210694 38 V 0.137373 -0.209219 39 V 0.159830 -0.232893 40 V 0.167209 -0.224005 41 V 0.172391 -0.176447 42 V 0.175563 -0.208281 43 V 0.181272 -0.216212 44 V 0.190657 -0.234761 45 V 0.195167 -0.243036 46 V 0.200103 -0.252878 47 V 0.200294 -0.254170 48 V 0.208842 -0.249924 49 V 0.214766 -0.254087 50 V 0.219188 -0.228787 51 V 0.223378 -0.232192 52 V 0.225861 -0.165962 53 V 0.225985 -0.129923 54 V 0.232347 -0.117258 55 V 0.248048 -0.119560 56 V 0.249902 -0.106873 57 V 0.283077 -0.033135 Total kinetic energy from orbitals=-3.435133336821D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672951 -0.002572916 0.000522051 2 6 0.006275334 0.002616107 0.003833418 3 6 0.005856769 0.002180878 -0.001403520 4 6 -0.004861953 0.001157086 -0.002148392 5 6 0.001957425 0.000469706 0.001382833 6 6 -0.001487451 0.001529329 -0.000770930 7 1 -0.006557222 0.004137084 0.004990395 8 1 0.000084113 -0.000004044 -0.000058731 9 1 0.000342837 -0.000093714 0.000124954 10 6 0.055196008 -0.034967725 -0.023283184 11 6 0.005794266 -0.001803971 -0.001505265 12 1 -0.000075913 0.000044127 -0.000038241 13 1 0.000156159 0.000083477 -0.000055381 14 1 -0.000380487 -0.000198943 0.000306219 15 8 -0.050071041 0.018251571 0.012851706 16 8 0.001331025 0.001685870 0.000962987 17 16 -0.008020305 0.003778831 0.003502913 18 1 -0.004456227 0.003752093 0.000240700 19 1 -0.000410387 -0.000044845 0.000545466 ------------------------------------------------------------------- Cartesian Forces: Max 0.055196008 RMS 0.012010450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142426915 RMS 0.033611308 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00931 0.01099 0.01608 0.01650 Eigenvalues --- 0.01941 0.02036 0.02053 0.02087 0.02116 Eigenvalues --- 0.02135 0.02171 0.02467 0.05543 0.06561 Eigenvalues --- 0.08332 0.09162 0.12720 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.21203 Eigenvalues --- 0.21842 0.21998 0.22472 0.24441 0.24919 Eigenvalues --- 0.24968 0.25000 0.25000 0.33469 0.33531 Eigenvalues --- 0.33720 0.34814 0.34832 0.34936 0.34981 Eigenvalues --- 0.34999 0.35009 0.35167 0.40718 0.40939 Eigenvalues --- 0.43613 0.43768 0.44307 0.46262 0.47165 Eigenvalues --- 0.91349 RFO step: Lambda=-2.36615091D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.18550062 RMS(Int)= 0.01490537 Iteration 2 RMS(Cart)= 0.05080129 RMS(Int)= 0.00165219 Iteration 3 RMS(Cart)= 0.00168209 RMS(Int)= 0.00103281 Iteration 4 RMS(Cart)= 0.00000623 RMS(Int)= 0.00103281 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 0.01043 0.00000 0.00735 0.00732 2.63140 R2 2.65736 0.01162 0.00000 0.00891 0.00887 2.66623 R3 2.05676 -0.00005 0.00000 -0.00004 -0.00004 2.05672 R4 2.66815 -0.01019 0.00000 -0.00765 -0.00765 2.66050 R5 2.05949 -0.00017 0.00000 -0.00014 -0.00014 2.05935 R6 2.66702 -0.03959 0.00000 -0.02890 -0.02886 2.63815 R7 2.81106 0.01281 0.00000 0.01071 0.01071 2.82176 R8 2.66677 -0.01019 0.00000 -0.00758 -0.00755 2.65922 R9 2.78705 -0.04681 0.00000 -0.03815 -0.03815 2.74890 R10 2.62509 0.00530 0.00000 0.00397 0.00396 2.62905 R11 2.05779 -0.00006 0.00000 -0.00005 -0.00005 2.05774 R12 2.05978 -0.00016 0.00000 -0.00013 -0.00013 2.05965 R13 2.05705 0.00339 0.00000 0.00277 0.00277 2.05982 R14 2.05661 0.00273 0.00000 0.00223 0.00223 2.05884 R15 2.08129 0.00022 0.00000 0.00019 0.00019 2.08148 R16 3.53672 -0.04408 0.00000 -0.04711 -0.04711 3.48961 R17 2.08236 0.00034 0.00000 0.00028 0.00028 2.08264 R18 3.10620 0.02645 0.00000 0.01885 0.01885 3.12505 R19 2.76017 -0.00195 0.00000 -0.00081 -0.00081 2.75936 A1 2.09261 0.00424 0.00000 0.00652 0.00642 2.09903 A2 2.10030 -0.00216 0.00000 -0.00333 -0.00329 2.09700 A3 2.09023 -0.00213 0.00000 -0.00329 -0.00326 2.08696 A4 2.10225 -0.01296 0.00000 -0.01325 -0.01332 2.08893 A5 2.09444 0.00689 0.00000 0.00712 0.00714 2.10158 A6 2.08647 0.00610 0.00000 0.00617 0.00619 2.09267 A7 2.08715 0.00212 0.00000 0.00059 0.00053 2.08769 A8 2.11939 0.04659 0.00000 0.04637 0.04625 2.16564 A9 2.07537 -0.04932 0.00000 -0.04814 -0.04823 2.02714 A10 2.08227 0.03095 0.00000 0.02911 0.02915 2.11142 A11 2.08808 -0.12933 0.00000 -0.12718 -0.12717 1.96091 A12 2.11036 0.09772 0.00000 0.09680 0.09664 2.20700 A13 2.10149 -0.02327 0.00000 -0.02391 -0.02389 2.07760 A14 2.08535 0.01173 0.00000 0.01208 0.01206 2.09741 A15 2.09628 0.01158 0.00000 0.01192 0.01189 2.10817 A16 2.09979 -0.00099 0.00000 0.00114 0.00108 2.10087 A17 2.08702 0.00047 0.00000 -0.00059 -0.00056 2.08646 A18 2.09632 0.00050 0.00000 -0.00056 -0.00053 2.09579 A19 2.04823 -0.00591 0.00000 -0.00851 -0.00861 2.03962 A20 2.05070 -0.00360 0.00000 -0.00571 -0.00581 2.04489 A21 2.00774 0.00152 0.00000 0.00016 0.00004 2.00778 A22 1.98012 0.05311 0.00000 0.06631 0.06899 2.04911 A23 1.86566 -0.14243 0.00000 -0.15300 -0.15325 1.71241 A24 1.97491 0.01940 0.00000 0.00766 0.00299 1.97790 A25 1.90066 0.07480 0.00000 0.09122 0.09340 1.99406 A26 1.86430 -0.01606 0.00000 -0.00719 -0.00855 1.85576 A27 1.87481 0.01428 0.00000 -0.00251 -0.00628 1.86853 A28 1.67409 -0.12305 0.00000 -0.12591 -0.12666 1.54743 A29 1.84363 0.00618 0.00000 0.00269 0.00240 1.84604 A30 2.02397 0.01085 0.00000 -0.00263 -0.00522 2.01875 D1 -0.02638 -0.00430 0.00000 -0.00740 -0.00757 -0.03395 D2 3.12223 -0.00869 0.00000 -0.01596 -0.01595 3.10627 D3 3.12672 0.00099 0.00000 0.00212 0.00196 3.12867 D4 -0.00786 -0.00340 0.00000 -0.00643 -0.00643 -0.01430 D5 -0.00535 0.00352 0.00000 0.00665 0.00648 0.00113 D6 -3.13542 0.00444 0.00000 0.00769 0.00768 -3.12774 D7 3.12481 -0.00174 0.00000 -0.00282 -0.00299 3.12182 D8 -0.00527 -0.00081 0.00000 -0.00178 -0.00178 -0.00705 D9 0.04530 -0.00307 0.00000 -0.00635 -0.00591 0.03938 D10 3.13214 -0.01781 0.00000 -0.03340 -0.03349 3.09865 D11 -3.10328 0.00131 0.00000 0.00217 0.00244 -3.10084 D12 -0.01643 -0.01343 0.00000 -0.02487 -0.02514 -0.04157 D13 -0.03246 0.01061 0.00000 0.02004 0.02011 -0.01236 D14 3.03425 0.00492 0.00000 0.00526 0.00654 3.04079 D15 -3.12070 0.02200 0.00000 0.04346 0.04269 -3.07801 D16 -0.05399 0.01631 0.00000 0.02869 0.02912 -0.02486 D17 2.09396 -0.00101 0.00000 -0.00133 -0.00132 2.09263 D18 -0.41489 0.01112 0.00000 0.02091 0.02085 -0.39403 D19 -1.10202 -0.01410 0.00000 -0.02673 -0.02666 -1.12868 D20 2.67232 -0.00198 0.00000 -0.00449 -0.00449 2.66784 D21 0.00123 -0.01191 0.00000 -0.02127 -0.02144 -0.02021 D22 3.13046 -0.00783 0.00000 -0.01328 -0.01362 3.11684 D23 -3.06450 0.00390 0.00000 0.00360 0.00444 -3.06006 D24 0.06473 0.00798 0.00000 0.01160 0.01227 0.07699 D25 -3.05523 0.03334 0.00000 0.06037 0.06121 -2.99402 D26 -0.95995 0.06203 0.00000 0.11030 0.10865 -0.85130 D27 1.10030 -0.00138 0.00000 0.01271 0.01350 1.11381 D28 0.01025 0.02442 0.00000 0.04218 0.04302 0.05327 D29 2.10553 0.05311 0.00000 0.09210 0.09047 2.19600 D30 -2.11740 -0.01030 0.00000 -0.00549 -0.00468 -2.12209 D31 0.01790 0.00471 0.00000 0.00784 0.00792 0.02582 D32 -3.13527 0.00378 0.00000 0.00679 0.00670 -3.12857 D33 -3.11125 0.00060 0.00000 -0.00020 0.00004 -3.11121 D34 0.01876 -0.00033 0.00000 -0.00125 -0.00117 0.01759 D35 1.11065 -0.05274 0.00000 -0.08994 -0.08646 1.02419 D36 -0.96775 -0.01960 0.00000 -0.04028 -0.03846 -1.00621 D37 -3.02699 -0.03108 0.00000 -0.04915 -0.04964 -3.07662 D38 1.17779 0.00206 0.00000 0.00051 -0.00163 1.17617 D39 -1.01401 -0.00430 0.00000 -0.01245 -0.01297 -1.02698 D40 -3.09242 0.02885 0.00000 0.03721 0.03504 -3.05738 Item Value Threshold Converged? Maximum Force 0.142427 0.000450 NO RMS Force 0.033611 0.000300 NO Maximum Displacement 1.410376 0.001800 NO RMS Displacement 0.230162 0.001200 NO Predicted change in Energy=-1.022086D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841572 0.331427 -0.563612 2 6 0 -1.788308 1.226446 -0.394594 3 6 0 -0.605593 0.799807 0.238867 4 6 0 -0.483199 -0.529137 0.648604 5 6 0 -1.531179 -1.447302 0.451309 6 6 0 -2.711404 -1.008090 -0.140042 7 1 0 0.924121 1.840777 1.449235 8 1 0 -3.763812 0.656499 -1.041472 9 1 0 -1.874094 2.252872 -0.750501 10 6 0 0.601328 1.659304 0.424053 11 6 0 0.844882 -0.830275 1.160010 12 1 0 -1.412995 -2.486272 0.755110 13 1 0 -3.538488 -1.701928 -0.289851 14 1 0 1.078916 -1.885295 1.373079 15 8 0 1.102720 1.355173 0.083261 16 8 0 1.384242 -0.786193 -1.431319 17 16 0 1.828130 -0.099324 -0.221637 18 1 0 0.718244 2.505063 -0.252713 19 1 0 1.099634 -0.266151 2.071853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392476 0.000000 3 C 2.421354 1.407874 0.000000 4 C 2.787824 2.423560 1.396051 0.000000 5 C 2.431269 2.816131 2.439536 1.407201 0.000000 6 C 1.410907 2.431060 2.801160 2.411691 1.391234 7 H 4.528811 3.336822 2.211026 2.870201 4.223247 8 H 1.088370 2.155437 3.410888 3.876147 3.411601 9 H 2.159373 1.089761 2.167797 3.410522 3.905537 10 C 3.819986 2.562793 1.493213 2.452732 3.768199 11 C 4.232064 3.685184 2.368448 1.454654 2.555122 12 H 3.423344 3.904734 3.422969 2.169387 1.088908 13 H 2.166834 3.413133 3.891027 3.404545 2.154864 14 H 4.902536 4.585692 3.366568 2.191856 2.802517 15 O 4.126007 2.933080 1.803047 2.526930 3.863515 16 O 4.456399 3.897510 3.043741 2.807043 3.532851 17 S 4.701979 3.855671 2.635053 2.506850 3.681692 18 H 4.182540 2.817409 2.214067 3.385588 4.601819 19 H 4.778690 4.080614 2.721011 2.144798 3.307939 6 7 8 9 10 6 C 0.000000 7 H 4.884555 0.000000 8 H 2.165870 5.439012 0.000000 9 H 3.421640 3.583109 2.490805 0.000000 10 C 4.290382 1.090011 4.712518 2.803500 0.000000 11 C 3.790636 2.687833 5.319500 4.533065 2.607480 12 H 2.161523 4.966616 4.316370 4.993892 4.620919 13 H 1.089919 5.957353 2.485535 4.315420 5.380113 14 H 4.174392 3.730063 5.978528 5.509472 3.700394 15 O 4.492484 1.460682 5.043442 3.219075 0.678255 16 O 4.300110 3.925591 5.360579 4.507347 3.167935 17 S 4.630321 2.715333 5.702036 4.418029 2.239359 18 H 4.910949 1.838556 4.912042 2.651718 1.089491 19 H 4.468440 2.203997 5.847836 4.811883 2.582814 11 12 13 14 15 11 C 0.000000 12 H 2.829184 0.000000 13 H 4.698490 2.494966 0.000000 14 H 1.101471 2.636794 4.911149 0.000000 15 O 2.449908 4.640787 5.570089 3.487811 0.000000 16 O 2.647232 3.936404 5.135640 3.027523 2.637926 17 S 1.846622 4.142034 5.601212 2.508810 1.653706 18 H 3.624404 5.520082 5.984975 4.695586 1.258153 19 H 1.102085 3.602229 5.399192 1.763616 2.565774 16 17 18 19 16 O 0.000000 17 S 1.460190 0.000000 18 H 3.558796 2.831191 0.000000 19 H 3.552979 2.412184 3.637127 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 -2.709836 0.604620 -0.452200 2 6 0 -1.563389 1.367463 -0.245516 3 6 0 -0.418789 0.768441 0.314101 4 6 0 -0.429686 -0.595374 0.612173 5 6 0 -1.574004 -1.379365 0.375298 6 6 0 -2.713818 -0.771632 -0.141438 7 1 0 1.240752 1.539799 1.554893 8 1 0 -3.602799 1.062845 -0.873147 9 1 0 -1.547183 2.423177 -0.515307 10 6 0 0.876972 1.478669 0.529197 11 6 0 0.870014 -1.075107 1.055631 12 1 0 -1.560541 -2.446581 0.591149 13 1 0 -3.613508 -1.360344 -0.320042 14 1 0 0.994836 -2.162827 1.176141 15 8 0 1.335051 1.153057 0.149499 16 8 0 1.351369 -0.873088 -1.539620 17 16 0 1.893742 -0.339037 -0.293515 18 1 0 1.068001 2.360719 -0.081119 19 1 0 1.204435 -0.618239 2.001160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132342 0.9285205 0.7889982 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 361.1505488881 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997869 -0.055138 -0.016041 0.030982 Ang= -7.48 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) = 1.91395478192 A.U. after 20 cycles NFock= 19 Conv=0.85D-08 -V/T= 1.0533 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 -0.002442802 -0.007611021 -0.001404721 2 6 0.008789056 -0.003551914 0.007816120 3 6 -0.212967521 -0.055183088 0.005629093 4 6 -0.035721943 -0.004165372 -0.002342544 5 6 0.005455752 -0.000899473 0.003574213 6 6 -0.002566731 0.007005725 -0.002813266 7 1 -0.027164536 0.056262372 0.150379978 8 1 0.000405007 -0.000685174 0.000638823 9 1 -0.000255006 -0.001152296 0.001532682 10 6 -5.104488975 3.177026112 3.500971183 11 6 0.028466925 -0.024792995 0.013380174 12 1 -0.000270513 0.001506497 -0.000363814 13 1 0.000607827 0.000756860 0.000177834 14 1 -0.001989967 0.000822547 -0.002625850 15 8 5.327954329 -3.232816710 -3.588932391 16 8 0.003174269 0.003051687 -0.008558390 17 16 0.088525707 -0.137660322 -0.023054422 18 1 -0.074837863 0.224141841 -0.060794185 19 1 -0.000673012 -0.002055276 0.006789482 ------------------------------------------------------------------- Cartesian Forces: Max 5.327954329 RMS 1.326451096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 13.530792913 RMS 3.554836777 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.97D+00 DEPred=-1.02D-01 R=-1.93D+01 Trust test=-1.93D+01 RLast= 3.70D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50028. Iteration 1 RMS(Cart)= 0.10794625 RMS(Int)= 0.00506214 Iteration 2 RMS(Cart)= 0.00933399 RMS(Int)= 0.00025672 Iteration 3 RMS(Cart)= 0.00005573 RMS(Int)= 0.00025473 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63140 -0.73971 -0.00366 0.00000 -0.00365 2.62774 R2 2.66623 -1.21219 -0.00444 0.00000 -0.00443 2.66180 R3 2.05672 -0.00083 0.00002 0.00000 0.00002 2.05674 R4 2.66050 0.42802 0.00383 0.00000 0.00383 2.66432 R5 2.05935 -0.00157 0.00007 0.00000 0.00007 2.05942 R6 2.63815 3.86111 0.01444 0.00000 0.01443 2.65258 R7 2.82176 -1.77285 -0.00536 0.00000 -0.00536 2.81641 R8 2.65922 0.76719 0.00378 0.00000 0.00377 2.66299 R9 2.74890 4.40744 0.01908 0.00000 0.01908 2.76798 R10 2.62905 -0.47111 -0.00198 0.00000 -0.00198 2.62707 R11 2.05774 -0.00157 0.00003 0.00000 0.00003 2.05776 R12 2.05965 -0.00097 0.00007 0.00000 0.00007 2.05972 R13 2.05982 0.14276 -0.00139 0.00000 -0.00139 2.05844 R14 2.05884 0.20373 -0.00112 0.00000 -0.00112 2.05772 R15 2.08148 -0.00172 -0.00009 0.00000 -0.00009 2.08139 R16 3.48961 4.26170 0.02357 0.00000 0.02357 3.51318 R17 2.08264 0.00441 -0.00014 0.00000 -0.00014 2.08250 R18 3.12505 -5.84223 -0.00943 0.00000 -0.00943 3.11562 R19 2.75936 0.00469 0.00041 0.00000 0.00041 2.75977 A1 2.09903 -0.27072 -0.00321 0.00000 -0.00319 2.09584 A2 2.09700 0.13825 0.00165 0.00000 0.00164 2.09864 A3 2.08696 0.14804 0.00163 0.00000 0.00162 2.08859 A4 2.08893 1.29812 0.00666 0.00000 0.00668 2.09561 A5 2.10158 -0.64686 -0.00357 0.00000 -0.00358 2.09801 A6 2.09267 -0.65032 -0.00310 0.00000 -0.00310 2.08956 A7 2.08769 -0.44268 -0.00027 0.00000 -0.00025 2.08743 A8 2.16564 -4.91136 -0.02314 0.00000 -0.02311 2.14253 A9 2.02714 5.51340 0.02413 0.00000 0.02415 2.05129 A10 2.11142 -2.57798 -0.01458 0.00000 -0.01460 2.09682 A11 1.96091 12.11189 0.06362 0.00000 0.06362 2.02453 A12 2.20700 -9.41530 -0.04835 0.00000 -0.04831 2.15869 A13 2.07760 2.01199 0.01195 0.00000 0.01195 2.08954 A14 2.09741 -1.00696 -0.00603 0.00000 -0.00603 2.09138 A15 2.10817 -1.00803 -0.00595 0.00000 -0.00594 2.10223 A16 2.10087 0.00334 -0.00054 0.00000 -0.00053 2.10034 A17 2.08646 0.00230 0.00028 0.00000 0.00027 2.08673 A18 2.09579 -0.00463 0.00027 0.00000 0.00026 2.09605 A19 2.03962 -0.07289 0.00431 0.00000 0.00433 2.04395 A20 2.04489 -0.06521 0.00291 0.00000 0.00293 2.04782 A21 2.00778 0.01111 -0.00002 0.00000 0.00001 2.00779 A22 2.04911 -4.57787 -0.03451 0.00000 -0.03520 2.01391 A23 1.71241 13.53079 0.07667 0.00000 0.07678 1.78919 A24 1.97790 -1.99984 -0.00150 0.00000 -0.00033 1.97758 A25 1.99406 -9.52689 -0.04673 0.00000 -0.04729 1.94676 A26 1.85576 1.62653 0.00428 0.00000 0.00459 1.86035 A27 1.86853 1.39256 0.00314 0.00000 0.00409 1.87262 A28 1.54743 12.34382 0.06337 0.00000 0.06357 1.61100 A29 1.84604 -0.16096 -0.00120 0.00000 -0.00109 1.84495 A30 2.01875 -1.69137 0.00261 0.00000 0.00324 2.02199 D1 -0.03395 0.69887 0.00378 0.00000 0.00383 -0.03012 D2 3.10627 1.48098 0.00798 0.00000 0.00798 3.11425 D3 3.12867 -0.16461 -0.00098 0.00000 -0.00094 3.12773 D4 -0.01430 0.61749 0.00322 0.00000 0.00322 -0.01108 D5 0.00113 -0.58603 -0.00324 0.00000 -0.00320 -0.00207 D6 -3.12774 -0.67751 -0.00384 0.00000 -0.00384 -3.13158 D7 3.12182 0.27241 0.00150 0.00000 0.00154 3.12335 D8 -0.00705 0.18093 0.00089 0.00000 0.00089 -0.00616 D9 0.03938 0.49538 0.00296 0.00000 0.00285 0.04223 D10 3.09865 3.16730 0.01676 0.00000 0.01678 3.11543 D11 -3.10084 -0.28268 -0.00122 0.00000 -0.00129 -3.10213 D12 -0.04157 2.38925 0.01258 0.00000 0.01264 -0.02893 D13 -0.01236 -1.83684 -0.01006 0.00000 -0.01008 -0.02243 D14 3.04079 -0.93952 -0.00327 0.00000 -0.00359 3.03720 D15 -3.07801 -3.84206 -0.02136 0.00000 -0.02117 -3.09917 D16 -0.02486 -2.94475 -0.01457 0.00000 -0.01468 -0.03954 D17 2.09263 -1.24040 0.00066 0.00000 0.00066 2.09329 D18 -0.39403 -1.05395 -0.01043 0.00000 -0.01042 -0.40445 D19 -1.12868 1.11038 0.01334 0.00000 0.01333 -1.11536 D20 2.66784 1.29683 0.00224 0.00000 0.00225 2.67008 D21 -0.02021 1.96658 0.01073 0.00000 0.01077 -0.00944 D22 3.11684 1.21415 0.00681 0.00000 0.00690 3.12374 D23 -3.06006 -0.28500 -0.00222 0.00000 -0.00243 -3.06249 D24 0.07699 -1.03743 -0.00614 0.00000 -0.00630 0.07069 D25 -2.99402 -4.82694 -0.03062 0.00000 -0.03083 -3.02485 D26 -0.85130 -9.29988 -0.05436 0.00000 -0.05399 -0.90528 D27 1.11381 -1.25932 -0.00675 0.00000 -0.00694 1.10687 D28 0.05327 -3.35855 -0.02152 0.00000 -0.02172 0.03155 D29 2.19600 -7.83149 -0.04526 0.00000 -0.04487 2.15112 D30 -2.12209 0.20907 0.00234 0.00000 0.00217 -2.11991 D31 0.02582 -0.71744 -0.00396 0.00000 -0.00398 0.02184 D32 -3.12857 -0.62542 -0.00335 0.00000 -0.00333 -3.13190 D33 -3.11121 0.03970 -0.00002 0.00000 -0.00008 -3.11129 D34 0.01759 0.13172 0.00059 0.00000 0.00057 0.01816 D35 1.02419 3.19407 0.04326 0.00000 0.04242 1.06661 D36 -1.00621 1.23352 0.01924 0.00000 0.01880 -0.98741 D37 -3.07662 1.82386 0.02483 0.00000 0.02496 -3.05167 D38 1.17617 -0.13668 0.00081 0.00000 0.00133 1.17750 D39 -1.02698 -0.75159 0.00649 0.00000 0.00661 -1.02038 D40 -3.05738 -2.71214 -0.01753 0.00000 -0.01701 -3.07439 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force 3.554837 0.000300 NO Maximum Displacement 0.704945 0.001800 NO RMS Displacement 0.114791 0.001200 NO Predicted change in Energy=-2.492069D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882969 0.331918 -0.548544 2 6 0 -1.847470 1.243899 -0.376378 3 6 0 -0.646732 0.840761 0.242914 4 6 0 -0.484972 -0.496669 0.637188 5 6 0 -1.527683 -1.423726 0.439327 6 6 0 -2.721380 -1.005664 -0.137670 7 1 0 0.840723 1.943586 1.450638 8 1 0 -3.815914 0.643351 -1.014587 9 1 0 -1.960915 2.272973 -0.716667 10 6 0 0.512637 1.758715 0.428527 11 6 0 0.839171 -0.860002 1.147223 12 1 0 -1.390602 -2.463632 0.731823 13 1 0 -3.535173 -1.715569 -0.285240 14 1 0 0.990895 -1.932790 1.345303 15 8 0 1.475761 1.312518 0.008907 16 8 0 1.520592 -0.902374 -1.420456 17 16 0 1.969967 -0.247096 -0.195116 18 1 0 0.584648 2.614780 -0.240554 19 1 0 1.110986 -0.327578 2.073003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390543 0.000000 3 C 2.426126 1.409899 0.000000 4 C 2.800519 2.431727 1.403687 0.000000 5 C 2.427957 2.807821 2.437735 1.409194 0.000000 6 C 1.408564 2.425125 2.803265 2.420951 1.390186 7 H 4.523283 3.324745 2.210733 2.893788 4.239207 8 H 1.088381 2.154702 3.415259 3.888854 3.409204 9 H 2.155492 1.089799 2.167742 3.417931 3.897383 10 C 3.810586 2.546177 1.490379 2.474979 3.780338 11 C 4.260355 3.737084 2.432751 1.464753 2.533949 12 H 3.417836 3.896489 3.422191 2.167502 1.088922 13 H 2.164925 3.408093 3.893181 3.411791 2.154109 14 H 4.870563 4.594764 3.404360 2.177626 2.724550 15 O 4.502317 3.346195 2.186845 2.740870 4.085702 16 O 4.655648 4.128005 3.240773 2.901858 3.608681 17 S 4.900118 4.102286 2.867475 2.604177 3.744399 18 H 4.163015 2.795168 2.212958 3.405237 4.608005 19 H 4.822771 4.149876 2.793531 2.153425 3.291353 6 7 8 9 10 6 C 0.000000 7 H 4.889721 0.000000 8 H 2.164771 5.426989 0.000000 9 H 3.415114 3.557370 2.487056 0.000000 10 C 4.291998 1.089278 4.697124 2.773876 0.000000 11 C 3.788099 2.819958 5.348206 4.596749 2.735110 12 H 2.157003 4.991901 4.311083 4.985861 4.641393 13 H 1.089954 5.962478 2.485008 4.309627 5.381903 14 H 4.103628 3.880713 5.942306 5.536547 3.833591 15 O 4.797025 1.697088 5.431128 3.641383 1.141394 16 O 4.432893 4.099376 5.570663 4.764351 3.393539 17 S 4.752627 2.963576 5.911078 4.698361 2.556564 18 H 4.903879 1.837446 4.883709 2.612165 1.088900 19 H 4.475925 2.370351 5.894935 4.897111 2.723039 11 12 13 14 15 11 C 0.000000 12 H 2.777782 0.000000 13 H 4.681755 2.488614 0.000000 14 H 1.101422 2.515886 4.815719 0.000000 15 O 2.533941 4.795618 5.862192 3.543032 0.000000 16 O 2.656898 3.942700 5.245070 2.998626 2.636444 17 S 1.859093 4.131061 5.698342 2.484559 1.648715 18 H 3.750309 5.535107 5.977194 4.833257 1.597560 19 H 1.102010 3.552384 5.392088 1.766543 2.661479 16 17 18 19 16 O 0.000000 17 S 1.460406 0.000000 18 H 3.826034 3.179860 0.000000 19 H 3.564046 2.426662 3.779822 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 -2.819123 0.483497 -0.495402 2 6 0 -1.731249 1.327552 -0.301215 3 6 0 -0.548361 0.832038 0.284498 4 6 0 -0.458715 -0.527426 0.622371 5 6 0 -1.554951 -1.385059 0.402007 6 6 0 -2.729463 -0.876788 -0.140949 7 1 0 1.013709 1.798475 1.514652 8 1 0 -3.738124 0.866089 -0.935441 9 1 0 -1.789656 2.374468 -0.598228 10 6 0 0.663671 1.674486 0.490627 11 6 0 0.848365 -0.985748 1.098800 12 1 0 -1.474126 -2.442162 0.650503 13 1 0 -3.584171 -1.532825 -0.305539 14 1 0 0.940826 -2.072616 1.251439 15 8 0 1.594747 1.192012 0.039964 16 8 0 1.496198 -0.961483 -1.477793 17 16 0 1.996581 -0.383427 -0.233505 18 1 0 0.776672 2.551773 -0.144433 19 1 0 1.160967 -0.507924 2.041345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432441 0.8633360 0.7273668 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 351.0947571802 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 -0.025963 -0.007303 0.016234 Ang= -3.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.029231 0.008682 -0.014652 Ang= 3.88 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) = 0.501018233177E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0014 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 -0.000827126 -0.005737713 0.000189003 2 6 0.006462872 0.001395156 0.005657406 3 6 -0.051120252 -0.001402361 0.000367678 4 6 -0.016562601 -0.002289831 -0.001700917 5 6 0.004095189 0.000915754 0.002548213 6 6 -0.002656627 0.004400632 -0.001931127 7 1 -0.030161728 0.024906867 0.047101438 8 1 0.000206667 -0.000208106 0.000122892 9 1 0.000253382 -0.000512584 0.000649278 10 6 -0.273840982 0.142085663 0.119120664 11 6 0.016387794 -0.010677590 0.003114698 12 1 -0.000015185 0.000714772 -0.000119851 13 1 0.000414979 0.000436995 0.000014497 14 1 -0.001293753 0.000503207 -0.001100372 15 8 0.377551586 -0.188862116 -0.170162070 16 8 0.002544678 0.004684247 0.000815367 17 16 0.014779134 -0.030896673 -0.001481263 18 1 -0.045305237 0.061737529 -0.006395440 19 1 -0.000912789 -0.001193848 0.003189905 ------------------------------------------------------------------- Cartesian Forces: Max 0.377551586 RMS 0.076188264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.038058399 RMS 0.261571310 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68659. Iteration 1 RMS(Cart)= 0.07747838 RMS(Int)= 0.00240768 Iteration 2 RMS(Cart)= 0.00352444 RMS(Int)= 0.00005592 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00005571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62774 -0.06215 -0.00252 0.00000 -0.00252 2.62523 R2 2.66180 -0.10573 -0.00305 0.00000 -0.00305 2.65875 R3 2.05674 -0.00029 0.00001 0.00000 0.00001 2.05676 R4 2.66432 0.02809 0.00262 0.00000 0.00262 2.66695 R5 2.05942 -0.00071 0.00005 0.00000 0.00005 2.05947 R6 2.65258 0.31674 0.00991 0.00000 0.00991 2.66249 R7 2.81641 -0.11094 -0.00367 0.00000 -0.00367 2.81273 R8 2.66299 0.06151 0.00260 0.00000 0.00259 2.66558 R9 2.76798 0.36829 0.01309 0.00000 0.01309 2.78107 R10 2.62707 -0.03590 -0.00136 0.00000 -0.00136 2.62571 R11 2.05776 -0.00072 0.00002 0.00000 0.00002 2.05778 R12 2.05972 -0.00060 0.00005 0.00000 0.00005 2.05976 R13 2.05844 0.03934 -0.00095 0.00000 -0.00095 2.05749 R14 2.05772 0.04947 -0.00077 0.00000 -0.00077 2.05696 R15 2.08139 -0.00087 -0.00006 0.00000 -0.00006 2.08132 R16 3.51318 0.29262 0.01616 0.00000 0.01616 3.52934 R17 2.08250 0.00188 -0.00010 0.00000 -0.00010 2.08240 R18 3.11562 -0.31288 -0.00647 0.00000 -0.00647 3.10915 R19 2.75977 -0.00357 0.00028 0.00000 0.00028 2.76005 A1 2.09584 -0.02671 -0.00222 0.00000 -0.00222 2.09363 A2 2.09864 0.01359 0.00114 0.00000 0.00113 2.09978 A3 2.08859 0.01384 0.00112 0.00000 0.00112 2.08971 A4 2.09561 0.10679 0.00456 0.00000 0.00456 2.10017 A5 2.09801 -0.05330 -0.00245 0.00000 -0.00245 2.09556 A6 2.08956 -0.05360 -0.00212 0.00000 -0.00212 2.08744 A7 2.08743 -0.02861 -0.00019 0.00000 -0.00019 2.08724 A8 2.14253 -0.42642 -0.01589 0.00000 -0.01588 2.12665 A9 2.05129 0.46310 0.01653 0.00000 0.01654 2.06783 A10 2.09682 -0.22171 -0.01000 0.00000 -0.01000 2.08683 A11 2.02453 0.98315 0.04363 0.00000 0.04363 2.06816 A12 2.15869 -0.75495 -0.03318 0.00000 -0.03317 2.12552 A13 2.08954 0.16973 0.00820 0.00000 0.00820 2.09774 A14 2.09138 -0.08510 -0.00414 0.00000 -0.00414 2.08724 A15 2.10223 -0.08493 -0.00408 0.00000 -0.00408 2.09815 A16 2.10034 0.00084 -0.00038 0.00000 -0.00038 2.09997 A17 2.08673 -0.00024 0.00020 0.00000 0.00020 2.08693 A18 2.09605 -0.00052 0.00019 0.00000 0.00019 2.09623 A19 2.04395 -0.03698 0.00294 0.00000 0.00294 2.04689 A20 2.04782 -0.03833 0.00198 0.00000 0.00198 2.04980 A21 2.00779 0.01199 -0.00003 0.00000 -0.00003 2.00777 A22 2.01391 -0.37982 -0.02320 0.00000 -0.02335 1.99055 A23 1.78919 1.03806 0.05250 0.00000 0.05253 1.84173 A24 1.97758 -0.14167 -0.00183 0.00000 -0.00157 1.97600 A25 1.94676 -0.62302 -0.03166 0.00000 -0.03179 1.91498 A26 1.86035 0.12095 0.00272 0.00000 0.00279 1.86314 A27 1.87262 -0.00987 0.00150 0.00000 0.00171 1.87433 A28 1.61100 0.91161 0.04332 0.00000 0.04337 1.65436 A29 1.84495 -0.00864 -0.00090 0.00000 -0.00087 1.84408 A30 2.02199 -0.10177 0.00136 0.00000 0.00150 2.02349 D1 -0.03012 0.04337 0.00257 0.00000 0.00258 -0.02754 D2 3.11425 0.08749 0.00547 0.00000 0.00548 3.11973 D3 3.12773 -0.00832 -0.00070 0.00000 -0.00069 3.12704 D4 -0.01108 0.03580 0.00221 0.00000 0.00221 -0.00887 D5 -0.00207 -0.03384 -0.00225 0.00000 -0.00224 -0.00431 D6 -3.13158 -0.04152 -0.00264 0.00000 -0.00264 -3.13422 D7 3.12335 0.01755 0.00100 0.00000 0.00101 3.12436 D8 -0.00616 0.00987 0.00061 0.00000 0.00061 -0.00555 D9 0.04223 0.02494 0.00210 0.00000 0.00208 0.04431 D10 3.11543 0.18625 0.01147 0.00000 0.01148 3.12691 D11 -3.10213 -0.01897 -0.00079 0.00000 -0.00081 -3.10293 D12 -0.02893 0.14235 0.00858 0.00000 0.00859 -0.02033 D13 -0.02243 -0.10174 -0.00689 0.00000 -0.00689 -0.02933 D14 3.03720 -0.05212 -0.00203 0.00000 -0.00209 3.03511 D15 -3.09917 -0.22119 -0.01478 0.00000 -0.01474 -3.11391 D16 -0.03954 -0.17157 -0.00992 0.00000 -0.00994 -0.04948 D17 2.09329 -0.11120 0.00046 0.00000 0.00046 2.09375 D18 -0.40445 -0.01795 -0.00716 0.00000 -0.00716 -0.41161 D19 -1.11536 0.02966 0.00916 0.00000 0.00915 -1.10620 D20 2.67008 0.12290 0.00154 0.00000 0.00154 2.67162 D21 -0.00944 0.11416 0.00733 0.00000 0.00734 -0.00211 D22 3.12374 0.07224 0.00461 0.00000 0.00463 3.12837 D23 -3.06249 -0.02670 -0.00138 0.00000 -0.00143 -3.06392 D24 0.07069 -0.06862 -0.00410 0.00000 -0.00413 0.06656 D25 -3.02485 -0.29845 -0.02086 0.00000 -0.02090 -3.04576 D26 -0.90528 -0.55932 -0.03754 0.00000 -0.03746 -0.94274 D27 1.10687 -0.03111 -0.00451 0.00000 -0.00454 1.10233 D28 0.03155 -0.21490 -0.01463 0.00000 -0.01467 0.01688 D29 2.15112 -0.47576 -0.03130 0.00000 -0.03122 2.11990 D30 -2.11991 0.05245 0.00172 0.00000 0.00169 -2.11822 D31 0.02184 -0.04458 -0.00270 0.00000 -0.00271 0.01913 D32 -3.13190 -0.03686 -0.00232 0.00000 -0.00231 -3.13421 D33 -3.11129 -0.00241 0.00003 0.00000 0.00001 -3.11128 D34 0.01816 0.00531 0.00042 0.00000 0.00041 0.01857 D35 1.06661 0.32791 0.03024 0.00000 0.03006 1.09667 D36 -0.98741 0.12834 0.01350 0.00000 0.01341 -0.97400 D37 -3.05167 0.18903 0.01694 0.00000 0.01697 -3.03470 D38 1.17750 -0.01054 0.00020 0.00000 0.00032 1.17782 D39 -1.02038 -0.00968 0.00437 0.00000 0.00439 -1.01599 D40 -3.07439 -0.20925 -0.01237 0.00000 -0.01227 -3.08666 Item Value Threshold Converged? Maximum Force 1.038058 0.000450 NO RMS Force 0.261571 0.000300 NO Maximum Displacement 0.485860 0.001800 NO RMS Displacement 0.079397 0.001200 NO Predicted change in Energy=-7.539623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909902 0.332530 -0.538330 2 6 0 -1.887760 1.256996 -0.363701 3 6 0 -0.674544 0.871484 0.245578 4 6 0 -0.484007 -0.471035 0.628230 5 6 0 -1.522014 -1.405330 0.429905 6 6 0 -2.725227 -1.003213 -0.136838 7 1 0 0.780509 2.016673 1.452927 8 1 0 -3.850423 0.633490 -0.995968 9 1 0 -2.021373 2.287361 -0.692658 10 6 0 0.449370 1.829190 0.432815 11 6 0 0.836857 -0.875900 1.135420 12 1 0 -1.370698 -2.445576 0.714091 13 1 0 -3.528867 -1.724891 -0.283114 14 1 0 0.933735 -1.956933 1.322607 15 8 0 1.732867 1.254825 -0.033017 16 8 0 1.606897 -0.986905 -1.411827 17 16 0 2.058262 -0.351567 -0.176581 18 1 0 0.489532 2.691414 -0.230341 19 1 0 1.118360 -0.365212 2.070442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 C 2.429364 1.411288 0.000000 4 C 2.809189 2.437322 1.408930 0.000000 5 C 2.425669 2.802063 2.436404 1.410567 0.000000 6 C 1.406951 2.421025 2.804645 2.427264 1.389466 7 H 4.518914 3.316158 2.210504 2.909951 4.249505 8 H 1.088388 2.154198 3.418229 3.897531 3.407549 9 H 2.152827 1.089824 2.167704 3.423008 3.891718 10 C 3.803659 2.534565 1.488435 2.490062 3.787938 11 C 4.277844 3.770961 2.475784 1.471679 2.518396 12 H 3.414027 3.890762 3.421554 2.166197 1.088931 13 H 2.163616 3.404611 3.894591 3.416705 2.153596 14 H 4.845438 4.597152 3.427316 2.167959 2.670559 15 O 4.760386 3.635698 2.453608 2.886238 4.229063 16 O 4.785957 4.283256 3.377213 2.966451 3.654742 17 S 5.028072 4.265393 3.023624 2.669293 3.781087 18 H 4.149138 2.779722 2.212174 3.418480 4.611459 19 H 4.849684 4.194445 2.841488 2.158415 3.277923 6 7 8 9 10 6 C 0.000000 7 H 4.892571 0.000000 8 H 2.164017 5.418101 0.000000 9 H 3.410605 3.539399 2.484494 0.000000 10 C 4.292444 1.088775 4.686079 2.753394 0.000000 11 C 3.784612 2.910493 5.365787 4.638703 2.821580 12 H 2.153889 5.008517 4.307434 4.980262 4.654610 13 H 1.089979 5.965221 2.484657 4.305628 5.382417 14 H 4.053093 3.978694 5.913903 5.550494 3.919319 15 O 4.998411 1.922350 5.699690 3.949123 1.481303 16 O 4.515878 4.232164 5.707974 4.939874 3.559910 17 S 4.827834 3.145872 6.046015 4.886071 2.777696 18 H 4.898335 1.836664 4.863789 2.584886 1.088494 19 H 4.477978 2.483717 5.923604 4.952654 2.818647 11 12 13 14 15 11 C 0.000000 12 H 2.741296 0.000000 13 H 4.668251 2.484250 0.000000 14 H 1.101388 2.432997 4.748368 0.000000 15 O 2.589994 4.887050 6.052033 3.576551 0.000000 16 O 2.663409 3.938696 5.309867 2.978461 2.634831 17 S 1.867646 4.115330 5.754422 2.467656 1.645293 18 H 3.835580 5.544464 5.971103 4.920985 1.910133 19 H 1.101959 3.516108 5.383741 1.768309 2.725194 16 17 18 19 16 O 0.000000 17 S 1.460553 0.000000 18 H 4.021747 3.423966 0.000000 19 H 3.570906 2.435717 3.877112 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 -2.890405 0.391386 -0.517312 2 6 0 -1.848205 1.291496 -0.334205 3 6 0 -0.640248 0.871418 0.262542 4 6 0 -0.475978 -0.480493 0.623701 5 6 0 -1.534366 -1.389735 0.416838 6 6 0 -2.731756 -0.953918 -0.137182 7 1 0 0.844674 1.967312 1.479239 8 1 0 -3.826730 0.718917 -0.965206 9 1 0 -1.961842 2.329345 -0.646730 10 6 0 0.504462 1.802435 0.458208 11 6 0 0.838674 -0.920607 1.117494 12 1 0 -1.403466 -2.437147 0.684351 13 1 0 -3.551103 -1.656311 -0.290044 14 1 0 0.913796 -2.006168 1.287697 15 8 0 1.773222 1.208560 -0.023267 16 8 0 1.593180 -1.008670 -1.435291 17 16 0 2.064091 -0.401897 -0.193000 18 1 0 0.559320 2.673685 -0.191972 19 1 0 1.135610 -0.430293 2.058629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9020530 0.8212242 0.6888038 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 345.9939690374 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007842 -0.002145 0.005224 Ang= -1.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.018126 0.005153 -0.011000 Ang= 2.50 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) = -0.684647772435E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9980 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 -0.000745613 -0.003894171 0.000502586 2 6 0.006610827 0.002452330 0.004715544 3 6 -0.006045537 0.002384685 -0.001739806 4 6 -0.008528741 0.000269376 -0.002245419 5 6 0.002900588 0.000735845 0.001906618 6 6 -0.002065595 0.002619740 -0.001221158 7 1 -0.013200889 0.009348824 0.012842170 8 1 0.000127230 -0.000060662 -0.000024294 9 1 0.000340597 -0.000219232 0.000263811 10 6 0.027795896 -0.019148506 -0.014423464 11 6 0.009723508 -0.004846402 -0.000594971 12 1 -0.000054220 0.000259447 -0.000060067 13 1 0.000254442 0.000204660 -0.000041939 14 1 -0.000765607 0.000004949 -0.000033737 15 8 0.001647155 0.000779258 -0.005813980 16 8 0.002120490 0.002316574 0.001349785 17 16 -0.006195799 -0.006306765 0.002898899 18 1 -0.013280151 0.013484705 0.000377630 19 1 -0.000638581 -0.000384656 0.001341791 ------------------------------------------------------------------- Cartesian Forces: Max 0.027795896 RMS 0.006787032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018172436 RMS 0.005730806 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 4 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00931 0.01205 0.01609 0.01695 Eigenvalues --- 0.01989 0.02038 0.02061 0.02088 0.02116 Eigenvalues --- 0.02140 0.02171 0.02460 0.06085 0.06977 Eigenvalues --- 0.08882 0.08962 0.12622 0.15970 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.21230 Eigenvalues --- 0.21997 0.22411 0.22997 0.24444 0.24886 Eigenvalues --- 0.24982 0.24997 0.33469 0.33531 0.33694 Eigenvalues --- 0.34796 0.34814 0.34832 0.34936 0.34942 Eigenvalues --- 0.34998 0.34999 0.40245 0.40936 0.43454 Eigenvalues --- 0.43725 0.44284 0.46258 0.47161 0.91345 Eigenvalues --- 6.26656 RFO step: Lambda=-2.56579881D-02 EMin= 2.34838175D-03 Quartic linear search produced a step of -0.05271. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.07729969 RMS(Int)= 0.00800223 Iteration 2 RMS(Cart)= 0.00801084 RMS(Int)= 0.00459697 Iteration 3 RMS(Cart)= 0.00024947 RMS(Int)= 0.00459401 Iteration 4 RMS(Cart)= 0.00000954 RMS(Int)= 0.00459401 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00459401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00140 -0.00006 0.00316 0.00310 2.62833 R2 2.65875 -0.00412 -0.00007 -0.00293 -0.00303 2.65572 R3 2.05676 -0.00012 0.00000 -0.00019 -0.00019 2.05657 R4 2.66695 -0.00583 0.00006 -0.00907 -0.00898 2.65797 R5 2.05947 -0.00033 0.00000 -0.00053 -0.00053 2.05894 R6 2.66249 0.00739 0.00024 0.00225 0.00251 2.66501 R7 2.81273 0.00321 -0.00009 0.00774 0.00765 2.82038 R8 2.66558 -0.00176 0.00006 -0.00380 -0.00374 2.66185 R9 2.78107 0.00731 0.00031 0.00146 0.00178 2.78285 R10 2.62571 0.00038 -0.00003 0.00144 0.00138 2.62709 R11 2.05778 -0.00027 0.00000 -0.00042 -0.00042 2.05736 R12 2.05976 -0.00032 0.00000 -0.00052 -0.00052 2.05925 R13 2.05749 0.00963 -0.00002 0.01527 0.01524 2.07273 R14 2.05696 0.00996 -0.00002 0.01563 0.01561 2.07256 R15 2.08132 -0.00008 0.00000 -0.00008 -0.00008 2.08124 R16 3.52934 -0.00139 0.00039 -0.01690 -0.01652 3.51282 R17 2.08240 0.00080 0.00000 0.00133 0.00133 2.08373 R18 3.10915 -0.00007 -0.00016 0.00440 0.00424 3.11340 R19 2.76005 -0.00280 0.00001 -0.00187 -0.00186 2.75818 A1 2.09363 0.00023 -0.00005 0.00177 0.00171 2.09533 A2 2.09978 -0.00010 0.00003 -0.00084 -0.00082 2.09896 A3 2.08971 -0.00011 0.00003 -0.00086 -0.00084 2.08888 A4 2.10017 0.00238 0.00011 0.00110 0.00127 2.10144 A5 2.09556 -0.00084 -0.00006 0.00067 0.00057 2.09613 A6 2.08744 -0.00154 -0.00005 -0.00178 -0.00187 2.08557 A7 2.08724 -0.00207 0.00000 -0.00362 -0.00374 2.08350 A8 2.12665 -0.01462 -0.00038 -0.01682 -0.01746 2.10919 A9 2.06783 0.01690 0.00040 0.02233 0.02249 2.09032 A10 2.08683 -0.00133 -0.00024 0.00550 0.00531 2.09214 A11 2.06816 0.01104 0.00105 -0.01224 -0.01122 2.05694 A12 2.12552 -0.00965 -0.00080 0.00649 0.00567 2.13119 A13 2.09774 0.00146 0.00020 -0.00316 -0.00296 2.09479 A14 2.08724 -0.00072 -0.00010 0.00162 0.00152 2.08876 A15 2.09815 -0.00075 -0.00010 0.00148 0.00137 2.09952 A16 2.09997 -0.00066 -0.00001 -0.00138 -0.00141 2.09855 A17 2.08693 0.00032 0.00000 0.00064 0.00065 2.08758 A18 2.09623 0.00035 0.00000 0.00074 0.00076 2.09699 A19 2.04689 -0.01279 0.00007 -0.08833 -0.10489 1.94200 A20 2.04980 -0.01083 0.00005 -0.08141 -0.09786 1.95195 A21 2.00777 0.00349 0.00000 -0.04643 -0.07541 1.93236 A22 1.99055 -0.00062 -0.00055 0.01814 0.01766 2.00822 A23 1.84173 0.00374 0.00126 -0.03552 -0.03426 1.80746 A24 1.97600 -0.00222 -0.00006 -0.00728 -0.00732 1.96868 A25 1.91498 -0.00514 -0.00075 0.01074 0.01007 1.92504 A26 1.86314 0.00023 0.00006 0.00050 0.00047 1.86360 A27 1.87433 0.00413 0.00003 0.01414 0.01391 1.88824 A28 1.65436 0.01486 0.00104 -0.00548 -0.00443 1.64994 A29 1.84408 0.00396 -0.00002 0.00789 0.00788 1.85196 A30 2.02349 -0.00570 0.00003 -0.01720 -0.01715 2.00634 D1 -0.02754 0.00108 0.00006 0.00773 0.00772 -0.01983 D2 3.11973 0.00200 0.00013 0.01225 0.01224 3.13196 D3 3.12704 -0.00002 -0.00002 0.00155 0.00154 3.12858 D4 -0.00887 0.00089 0.00005 0.00607 0.00606 -0.00281 D5 -0.00431 -0.00071 -0.00005 -0.00317 -0.00318 -0.00749 D6 -3.13422 -0.00075 -0.00006 -0.00305 -0.00306 -3.13727 D7 3.12436 0.00038 0.00002 0.00297 0.00296 3.12732 D8 -0.00555 0.00034 0.00001 0.00310 0.00309 -0.00246 D9 0.04431 -0.00009 0.00005 -0.00565 -0.00555 0.03876 D10 3.12691 0.00472 0.00028 0.03319 0.03305 -3.12323 D11 -3.10293 -0.00100 -0.00002 -0.01014 -0.01004 -3.11297 D12 -0.02033 0.00381 0.00021 0.02870 0.02856 0.00823 D13 -0.02933 -0.00137 -0.00017 -0.00125 -0.00138 -0.03070 D14 3.03511 -0.00104 -0.00005 -0.00455 -0.00451 3.03060 D15 -3.11391 -0.00497 -0.00036 -0.03749 -0.03821 3.13106 D16 -0.04948 -0.00464 -0.00024 -0.04079 -0.04135 -0.09083 D17 2.09375 -0.01817 0.00001 -0.21437 -0.20334 1.89041 D18 -0.41161 0.01221 -0.00017 0.14216 0.13088 -0.28073 D19 -1.10620 -0.01402 0.00022 -0.17677 -0.16546 -1.27166 D20 2.67162 0.01636 0.00004 0.17975 0.16877 2.84039 D21 -0.00211 0.00185 0.00018 0.00588 0.00597 0.00387 D22 3.12837 0.00086 0.00011 0.00013 0.00023 3.12860 D23 -3.06392 0.00055 -0.00003 0.01015 0.01001 -3.05391 D24 0.06656 -0.00044 -0.00010 0.00440 0.00427 0.07083 D25 -3.04576 -0.00351 -0.00050 -0.01118 -0.01166 -3.05742 D26 -0.94274 -0.00771 -0.00091 -0.01144 -0.01253 -0.95526 D27 1.10233 -0.00156 -0.00011 -0.02037 -0.02040 1.08193 D28 0.01688 -0.00276 -0.00035 -0.01464 -0.01491 0.00197 D29 2.11990 -0.00696 -0.00076 -0.01489 -0.01577 2.10412 D30 -2.11822 -0.00081 0.00004 -0.02383 -0.02365 -2.14187 D31 0.01913 -0.00082 -0.00006 -0.00375 -0.00375 0.01538 D32 -3.13421 -0.00078 -0.00006 -0.00387 -0.00388 -3.13809 D33 -3.11128 0.00017 0.00000 0.00204 0.00202 -3.10926 D34 0.01857 0.00021 0.00001 0.00191 0.00190 0.02046 D35 1.09667 -0.00016 0.00074 -0.07128 -0.07059 1.02608 D36 -0.97400 -0.00048 0.00033 -0.05287 -0.05258 -1.02658 D37 -3.03470 -0.00154 0.00041 -0.06504 -0.06469 -3.09939 D38 1.17782 -0.00186 0.00000 -0.04664 -0.04668 1.13114 D39 -1.01599 -0.00167 0.00010 -0.05112 -0.05093 -1.06692 D40 -3.08666 -0.00199 -0.00030 -0.03271 -0.03291 -3.11958 Item Value Threshold Converged? Maximum Force 0.018172 0.000450 NO RMS Force 0.005731 0.000300 NO Maximum Displacement 0.359725 0.001800 NO RMS Displacement 0.079425 0.001200 NO Predicted change in Energy=-1.167512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860799 0.349982 -0.546647 2 6 0 -1.825735 1.261765 -0.368429 3 6 0 -0.623235 0.863083 0.242628 4 6 0 -0.457622 -0.482441 0.631180 5 6 0 -1.506791 -1.402421 0.438819 6 6 0 -2.701140 -0.984894 -0.137243 7 1 0 0.590151 2.091486 1.522045 8 1 0 -3.794748 0.663933 -1.008759 9 1 0 -1.945407 2.294701 -0.693733 10 6 0 0.485002 1.838847 0.459887 11 6 0 0.862827 -0.895367 1.135680 12 1 0 -1.371177 -2.443013 0.728752 13 1 0 -3.515328 -1.694128 -0.284027 14 1 0 0.965823 -1.971276 1.347291 15 8 0 1.613061 1.202484 -0.164448 16 8 0 1.580827 -1.098555 -1.420630 17 16 0 2.025980 -0.391360 -0.223946 18 1 0 0.354528 2.745396 -0.143450 19 1 0 1.155357 -0.360820 2.054672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390851 0.000000 3 C 2.427534 1.406537 0.000000 4 C 2.802760 2.431708 1.410260 0.000000 5 C 2.423922 2.802010 2.439604 1.408588 0.000000 6 C 1.405345 2.422242 2.806602 2.424110 1.390197 7 H 4.384219 3.177867 2.148997 2.918316 4.216388 8 H 1.088290 2.155096 3.415279 3.891014 3.405885 9 H 2.154416 1.089542 2.162046 3.417808 3.891499 10 C 3.797922 2.521634 1.492483 2.511226 3.804405 11 C 4.271593 3.760842 2.469426 1.472621 2.521469 12 H 3.412687 3.890476 3.424325 2.165166 1.088707 13 H 2.162351 3.405752 3.896267 3.413994 2.154489 14 H 4.859863 4.603156 3.432050 2.180743 2.694946 15 O 4.570368 3.445351 2.298243 2.785628 4.108885 16 O 4.752909 4.275851 3.387084 2.957160 3.617080 17 S 4.953214 4.193973 2.968107 2.628272 3.733895 18 H 4.029752 2.646757 2.155963 3.417392 4.583440 19 H 4.837521 4.170265 2.818657 2.154721 3.283739 6 7 8 9 10 6 C 0.000000 7 H 4.801036 0.000000 8 H 2.161978 5.260249 0.000000 9 H 3.411240 3.373429 2.485701 0.000000 10 C 4.299021 1.096842 4.674784 2.728649 0.000000 11 C 3.785526 3.024058 5.359388 4.627036 2.841721 12 H 2.155194 5.003779 4.306479 4.979873 4.674613 13 H 1.089706 5.869218 2.482693 4.306189 5.388688 14 H 4.077181 4.083834 5.929446 5.553340 3.941536 15 O 4.837117 2.163545 5.499755 3.759757 1.437800 16 O 4.471604 4.451644 5.672108 4.947412 3.655887 17 S 4.765025 3.357770 5.967449 4.817420 2.795723 18 H 4.822054 1.804713 4.722048 2.407413 1.096754 19 H 4.479568 2.572344 5.910860 4.921408 2.798437 11 12 13 14 15 11 C 0.000000 12 H 2.748012 0.000000 13 H 4.671384 2.486752 0.000000 14 H 1.101347 2.463066 4.776894 0.000000 15 O 2.579567 4.795115 5.891098 3.574496 0.000000 16 O 2.662993 3.891238 5.255223 2.966691 2.621796 17 S 1.858906 4.081370 5.692706 2.467560 1.647539 18 H 3.892261 5.537001 5.891088 4.984273 1.991211 19 H 1.102661 3.532274 5.390966 1.769146 2.752799 16 17 18 19 16 O 0.000000 17 S 1.459567 0.000000 18 H 4.232134 3.555203 0.000000 19 H 3.578128 2.439471 3.888655 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 -2.844732 0.340165 -0.544134 2 6 0 -1.817659 1.258901 -0.355684 3 6 0 -0.615909 0.866585 0.260944 4 6 0 -0.442523 -0.479343 0.644673 5 6 0 -1.483553 -1.406320 0.441959 6 6 0 -2.677507 -0.995252 -0.139545 7 1 0 0.580433 2.098454 1.553017 8 1 0 -3.778206 0.649117 -1.010556 9 1 0 -1.943135 2.292322 -0.677239 10 6 0 0.483615 1.849678 0.489157 11 6 0 0.877921 -0.884552 1.155403 12 1 0 -1.341864 -2.447122 0.728208 13 1 0 -3.485428 -1.709926 -0.294343 14 1 0 0.987733 -1.960572 1.362981 15 8 0 1.620189 1.224532 -0.131053 16 8 0 1.612879 -1.071173 -1.397348 17 16 0 2.045449 -0.365895 -0.194932 18 1 0 0.349971 2.757850 -0.111036 19 1 0 1.160854 -0.351847 2.078460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8634780 0.8480746 0.7056124 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 347.1417492265 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.010989 0.000231 -0.009636 Ang= 1.68 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) = -0.667500284954E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9981 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 -0.001416480 -0.003697978 0.000106261 2 6 0.002233302 0.001566613 0.003175774 3 6 -0.024057077 -0.003157678 0.003684925 4 6 -0.008816266 0.000251692 -0.001238031 5 6 0.004012460 0.000709089 0.001326246 6 6 -0.002614959 0.002801990 -0.001561960 7 1 0.012344535 -0.002972259 0.000177013 8 1 0.000119332 0.000020737 -0.000174969 9 1 -0.000274060 -0.000240932 -0.000319473 10 6 -0.011133328 -0.019084562 -0.015906342 11 6 0.010122340 -0.005000453 0.000944736 12 1 -0.000104153 0.000274867 0.000087764 13 1 0.000258710 0.000138328 0.000076123 14 1 -0.001949287 0.000377732 -0.000129147 15 8 0.024416923 0.025281067 0.003829677 16 8 0.002769060 0.002287495 0.002406049 17 16 -0.008187995 -0.006589889 0.003485157 18 1 0.002416482 0.007883578 -0.001169177 19 1 -0.000139542 -0.000849436 0.001199376 ------------------------------------------------------------------- Cartesian Forces: Max 0.025281067 RMS 0.007549107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056513582 RMS 0.013170579 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 DE= 1.71D-03 DEPred=-1.17D-02 R=-1.47D-01 Trust test=-1.47D-01 RLast= 4.12D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54728. Iteration 1 RMS(Cart)= 0.04361138 RMS(Int)= 0.00250805 Iteration 2 RMS(Cart)= 0.00227378 RMS(Int)= 0.00111778 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00111776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 -0.00031 -0.00170 0.00000 -0.00170 2.62663 R2 2.65572 -0.00400 0.00166 0.00000 0.00167 2.65739 R3 2.05657 -0.00002 0.00010 0.00000 0.00010 2.05667 R4 2.65797 -0.00208 0.00491 0.00000 0.00491 2.66288 R5 2.05894 -0.00010 0.00029 0.00000 0.00029 2.05923 R6 2.66501 -0.00967 -0.00138 0.00000 -0.00138 2.66362 R7 2.82038 -0.00903 -0.00419 0.00000 -0.00419 2.81620 R8 2.66185 -0.00006 0.00205 0.00000 0.00205 2.66389 R9 2.78285 0.02391 -0.00097 0.00000 -0.00097 2.78188 R10 2.62709 0.00324 -0.00076 0.00000 -0.00075 2.62634 R11 2.05736 -0.00025 0.00023 0.00000 0.00023 2.05759 R12 2.05925 -0.00029 0.00028 0.00000 0.00028 2.05953 R13 2.07273 0.00067 -0.00834 0.00000 -0.00834 2.06439 R14 2.07256 0.00687 -0.00854 0.00000 -0.00854 2.06402 R15 2.08124 -0.00058 0.00004 0.00000 0.00004 2.08129 R16 3.51282 0.01047 0.00904 0.00000 0.00904 3.52186 R17 2.08373 0.00055 -0.00073 0.00000 -0.00073 2.08300 R18 3.11340 0.01848 -0.00232 0.00000 -0.00232 3.11107 R19 2.75818 -0.00393 0.00102 0.00000 0.00102 2.75920 A1 2.09533 -0.00322 -0.00093 0.00000 -0.00093 2.09440 A2 2.09896 0.00153 0.00045 0.00000 0.00045 2.09941 A3 2.08888 0.00168 0.00046 0.00000 0.00046 2.08933 A4 2.10144 -0.00209 -0.00069 0.00000 -0.00071 2.10073 A5 2.09613 0.00068 -0.00031 0.00000 -0.00031 2.09582 A6 2.08557 0.00144 0.00102 0.00000 0.00103 2.08660 A7 2.08350 0.01043 0.00205 0.00000 0.00208 2.08558 A8 2.10919 0.00790 0.00956 0.00000 0.00962 2.11881 A9 2.09032 -0.01848 -0.01231 0.00000 -0.01225 2.07807 A10 2.09214 -0.00972 -0.00291 0.00000 -0.00292 2.08922 A11 2.05694 0.02316 0.00614 0.00000 0.00615 2.06309 A12 2.13119 -0.01324 -0.00310 0.00000 -0.00310 2.12809 A13 2.09479 0.00446 0.00162 0.00000 0.00162 2.09641 A14 2.08876 -0.00225 -0.00083 0.00000 -0.00083 2.08793 A15 2.09952 -0.00216 -0.00075 0.00000 -0.00075 2.09877 A16 2.09855 0.00028 0.00077 0.00000 0.00078 2.09933 A17 2.08758 -0.00005 -0.00036 0.00000 -0.00036 2.08722 A18 2.09699 -0.00021 -0.00042 0.00000 -0.00042 2.09657 A19 1.94200 0.01361 0.05740 0.00000 0.06223 2.00423 A20 1.95195 0.00747 0.05356 0.00000 0.05837 2.01032 A21 1.93236 -0.00343 0.04127 0.00000 0.04805 1.98041 A22 2.00822 -0.03008 -0.00967 0.00000 -0.00969 1.99853 A23 1.80746 0.05637 0.01875 0.00000 0.01875 1.82621 A24 1.96868 -0.00023 0.00401 0.00000 0.00401 1.97269 A25 1.92504 -0.00602 -0.00551 0.00000 -0.00553 1.91951 A26 1.86360 0.00650 -0.00026 0.00000 -0.00023 1.86337 A27 1.88824 -0.02717 -0.00761 0.00000 -0.00755 1.88069 A28 1.64994 0.05651 0.00242 0.00000 0.00242 1.65236 A29 1.85196 0.00529 -0.00431 0.00000 -0.00431 1.84764 A30 2.00634 0.00203 0.00939 0.00000 0.00938 2.01572 D1 -0.01983 -0.00073 -0.00422 0.00000 -0.00420 -0.02403 D2 3.13196 -0.00492 -0.00670 0.00000 -0.00666 3.12530 D3 3.12858 0.00166 -0.00084 0.00000 -0.00084 3.12774 D4 -0.00281 -0.00253 -0.00332 0.00000 -0.00330 -0.00611 D5 -0.00749 0.00249 0.00174 0.00000 0.00173 -0.00576 D6 -3.13727 0.00101 0.00167 0.00000 0.00166 -3.13562 D7 3.12732 0.00012 -0.00162 0.00000 -0.00161 3.12571 D8 -0.00246 -0.00136 -0.00169 0.00000 -0.00168 -0.00414 D9 0.03876 -0.00333 0.00304 0.00000 0.00303 0.04179 D10 -3.12323 -0.01206 -0.01809 0.00000 -0.01798 -3.14121 D11 -3.11297 0.00083 0.00549 0.00000 0.00546 -3.10751 D12 0.00823 -0.00790 -0.01563 0.00000 -0.01555 -0.00732 D13 -0.03070 0.00617 0.00075 0.00000 0.00074 -0.02996 D14 3.03060 0.00823 0.00247 0.00000 0.00245 3.03304 D15 3.13106 0.01450 0.02091 0.00000 0.02101 -3.13112 D16 -0.09083 0.01655 0.02263 0.00000 0.02271 -0.06812 D17 1.89041 0.01539 0.11128 0.00000 0.10914 1.99954 D18 -0.28073 0.00406 -0.07163 0.00000 -0.06946 -0.35019 D19 -1.27166 0.00696 0.09055 0.00000 0.08838 -1.18328 D20 2.84039 -0.00437 -0.09237 0.00000 -0.09022 2.75018 D21 0.00387 -0.00473 -0.00327 0.00000 -0.00325 0.00062 D22 3.12860 -0.00080 -0.00013 0.00000 -0.00013 3.12848 D23 -3.05391 -0.00860 -0.00548 0.00000 -0.00545 -3.05936 D24 0.07083 -0.00468 -0.00234 0.00000 -0.00233 0.06850 D25 -3.05742 -0.00026 0.00638 0.00000 0.00638 -3.05104 D26 -0.95526 0.01418 0.00686 0.00000 0.00690 -0.94836 D27 1.08193 0.01519 0.01116 0.00000 0.01114 1.09307 D28 0.00197 0.00207 0.00816 0.00000 0.00814 0.01011 D29 2.10412 0.01651 0.00863 0.00000 0.00866 2.11279 D30 -2.14187 0.01753 0.01294 0.00000 0.01291 -2.12896 D31 0.01538 0.00031 0.00205 0.00000 0.00204 0.01742 D32 -3.13809 0.00181 0.00212 0.00000 0.00211 -3.13598 D33 -3.10926 -0.00364 -0.00111 0.00000 -0.00110 -3.11036 D34 0.02046 -0.00214 -0.00104 0.00000 -0.00103 0.01943 D35 1.02608 0.03152 0.03863 0.00000 0.03864 1.06472 D36 -1.02658 0.00732 0.02877 0.00000 0.02878 -0.99780 D37 -3.09939 0.02648 0.03541 0.00000 0.03542 -3.06397 D38 1.13114 0.00227 0.02555 0.00000 0.02556 1.15669 D39 -1.06692 0.01530 0.02787 0.00000 0.02785 -1.03907 D40 -3.11958 -0.00891 0.01801 0.00000 0.01799 -3.10159 Item Value Threshold Converged? Maximum Force 0.056514 0.000450 NO RMS Force 0.013171 0.000300 NO Maximum Displacement 0.204626 0.001800 NO RMS Displacement 0.043693 0.001200 NO Predicted change in Energy=-3.560749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888185 0.339722 -0.542399 2 6 0 -1.860214 1.258536 -0.366244 3 6 0 -0.651837 0.867147 0.243918 4 6 0 -0.472512 -0.476723 0.629439 5 6 0 -1.515559 -1.404626 0.433938 6 6 0 -2.714794 -0.995627 -0.137114 7 1 0 0.698434 2.054100 1.488792 8 1 0 -3.825760 0.646479 -1.002121 9 1 0 -1.987554 2.290048 -0.693666 10 6 0 0.465062 1.833127 0.444711 11 6 0 0.848185 -0.885103 1.135485 12 1 0 -1.371320 -2.445016 0.720878 13 1 0 -3.523205 -1.711740 -0.283529 14 1 0 0.947808 -1.963852 1.333953 15 8 0 1.678722 1.232026 -0.093981 16 8 0 1.594551 -1.038540 -1.416412 17 16 0 2.043430 -0.369976 -0.198445 18 1 0 0.431709 2.720793 -0.190829 19 1 0 1.134613 -0.363376 2.063264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389954 0.000000 3 C 2.428522 1.409133 0.000000 4 C 2.806290 2.434795 1.409529 0.000000 5 C 2.424889 2.802054 2.437842 1.409671 0.000000 6 C 1.406228 2.421581 2.805513 2.425839 1.389800 7 H 4.464153 3.258951 2.186733 2.917990 4.239960 8 H 1.088344 2.154605 3.416883 3.894592 3.406806 9 H 2.153552 1.089696 2.165144 3.420669 3.891642 10 C 3.801171 2.528776 1.490268 2.499715 3.795526 11 C 4.275037 3.766404 2.472921 1.472106 2.519793 12 H 3.413431 3.890648 3.422801 2.165732 1.088830 13 H 2.163045 3.405131 3.895332 3.415481 2.154001 14 H 4.852009 4.599939 3.429519 2.173753 2.681593 15 O 4.674818 3.549493 2.383028 2.840945 4.175412 16 O 4.770579 4.279580 3.381509 2.962076 3.637390 17 S 4.994277 4.233042 2.998437 2.650802 3.759896 18 H 4.100584 2.724312 2.190680 3.422654 4.604483 19 H 4.844247 4.183550 2.831185 2.156746 3.280597 6 7 8 9 10 6 C 0.000000 7 H 4.857420 0.000000 8 H 2.163098 5.352978 0.000000 9 H 3.410907 3.468908 2.485048 0.000000 10 C 4.295561 1.092427 4.681090 2.742262 0.000000 11 C 3.785042 2.964146 5.362915 4.633442 2.830675 12 H 2.154484 5.011548 4.307011 4.980111 4.663804 13 H 1.089855 5.928314 2.483770 4.305896 5.385414 14 H 4.064007 4.028660 5.920982 5.551869 3.929484 15 O 4.926184 2.035176 5.609538 3.862721 1.457561 16 O 4.495431 4.336779 5.691283 4.943008 3.603608 17 S 4.799573 3.245293 6.010530 4.854874 2.785418 18 H 4.869819 1.826677 4.804895 2.508230 1.092234 19 H 4.478766 2.522788 5.917913 4.938547 2.809383 11 12 13 14 15 11 C 0.000000 12 H 2.744345 0.000000 13 H 4.669687 2.485385 0.000000 14 H 1.101370 2.446576 4.761278 0.000000 15 O 2.585269 4.846379 5.980112 3.575873 0.000000 16 O 2.663228 3.916960 5.284700 2.973044 2.628950 17 S 1.863689 4.100179 5.726692 2.467605 1.646309 18 H 3.864588 5.546864 5.941152 4.953505 1.944440 19 H 1.102277 3.523482 5.387095 1.768704 2.737712 16 17 18 19 16 O 0.000000 17 S 1.460107 0.000000 18 H 4.121509 3.485764 0.000000 19 H 3.574288 2.437482 3.884212 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 -2.869698 0.369761 -0.529838 2 6 0 -1.833617 1.277579 -0.344435 3 6 0 -0.628747 0.869288 0.261572 4 6 0 -0.461338 -0.479981 0.633348 5 6 0 -1.512576 -1.396557 0.428508 6 6 0 -2.708148 -0.971137 -0.138213 7 1 0 0.732020 2.031463 1.518339 8 1 0 -3.804525 0.689492 -0.986306 9 1 0 -1.951811 2.313465 -0.661305 10 6 0 0.496678 1.823228 0.472084 11 6 0 0.855695 -0.905195 1.135059 12 1 0 -1.377563 -2.441057 0.704807 13 1 0 -3.522880 -1.678524 -0.291835 14 1 0 0.945752 -1.986754 1.322504 15 8 0 1.704951 1.216916 -0.072842 16 8 0 1.600624 -1.039209 -1.418352 17 16 0 2.055436 -0.387108 -0.193679 18 1 0 0.471186 2.717591 -0.154366 19 1 0 1.146756 -0.395518 2.068079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8836559 0.8333494 0.6963117 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 346.4935090058 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005092 0.000097 -0.003999 Ang= 0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005898 -0.000133 0.005643 Ang= -0.94 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) = -0.718828335311E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9979 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 -0.001076559 -0.003847212 0.000329683 2 6 0.004797749 0.002082198 0.004113642 3 6 -0.013623615 0.000423843 0.000636900 4 6 -0.008627879 0.000403962 -0.001911536 5 6 0.003427521 0.000733102 0.001663167 6 6 -0.002315913 0.002739263 -0.001388768 7 1 -0.002187536 0.002882086 0.005149749 8 1 0.000124558 -0.000025216 -0.000093602 9 1 0.000072624 -0.000227285 0.000009069 10 6 0.011698875 -0.018723795 -0.014685394 11 6 0.009991599 -0.004960926 0.000005287 12 1 -0.000076995 0.000267076 0.000005769 13 1 0.000253155 0.000170692 0.000010181 14 1 -0.001313523 0.000171733 -0.000066116 15 8 0.011311858 0.012128520 -0.000227815 16 8 0.002465001 0.002205143 0.001906936 17 16 -0.007731042 -0.006194324 0.003031582 18 1 -0.006779630 0.010352235 0.000234704 19 1 -0.000410248 -0.000581095 0.001276562 ------------------------------------------------------------------- Cartesian Forces: Max 0.018723795 RMS 0.005582157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030732485 RMS 0.006274466 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 6 ITU= 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00890 0.00990 0.01584 0.01662 Eigenvalues --- 0.01780 0.02036 0.02045 0.02088 0.02116 Eigenvalues --- 0.02129 0.02171 0.05535 0.06857 0.08182 Eigenvalues --- 0.08820 0.10265 0.14481 0.15986 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.18033 0.21150 Eigenvalues --- 0.21998 0.22555 0.23420 0.24478 0.24548 Eigenvalues --- 0.24989 0.33298 0.33463 0.33531 0.34155 Eigenvalues --- 0.34603 0.34814 0.34832 0.34936 0.34972 Eigenvalues --- 0.34999 0.38085 0.40913 0.41922 0.43494 Eigenvalues --- 0.44226 0.46232 0.47137 0.67310 0.91339 Eigenvalues --- 6.71256 RFO step: Lambda=-2.12068022D-02 EMin= 2.56226587D-03 Quartic linear search produced a step of 0.00030. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03646057 RMS(Int)= 0.00122853 Iteration 2 RMS(Cart)= 0.00115549 RMS(Int)= 0.00076590 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00076590 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62663 0.00079 0.00000 0.00157 0.00157 2.62820 R2 2.65739 -0.00383 0.00000 -0.00277 -0.00277 2.65462 R3 2.05667 -0.00007 0.00000 -0.00011 -0.00011 2.05656 R4 2.66288 -0.00441 0.00000 -0.00547 -0.00548 2.65740 R5 2.05923 -0.00023 0.00000 -0.00033 -0.00033 2.05889 R6 2.66362 -0.00089 0.00000 0.00091 0.00091 2.66453 R7 2.81620 -0.00276 0.00000 0.00205 0.00205 2.81825 R8 2.66389 -0.00116 0.00000 -0.00202 -0.00202 2.66187 R9 2.78188 0.01411 0.00000 0.00737 0.00737 2.78925 R10 2.62634 0.00181 0.00000 0.00120 0.00121 2.62755 R11 2.05759 -0.00026 0.00000 -0.00031 -0.00031 2.05729 R12 2.05953 -0.00030 0.00000 -0.00036 -0.00036 2.05917 R13 2.06439 0.00504 0.00000 0.00887 0.00888 2.07326 R14 2.06402 0.00848 0.00000 0.01061 0.01061 2.07463 R15 2.08129 -0.00030 0.00000 -0.00018 -0.00018 2.08111 R16 3.52186 0.00276 0.00000 -0.00545 -0.00546 3.51641 R17 2.08300 0.00069 0.00000 0.00090 0.00090 2.08391 R18 3.11107 0.00928 0.00000 0.00541 0.00541 3.11648 R19 2.75920 -0.00336 0.00000 -0.00143 -0.00143 2.75777 A1 2.09440 -0.00130 0.00000 -0.00001 -0.00001 2.09439 A2 2.09941 0.00062 0.00000 -0.00004 -0.00004 2.09937 A3 2.08933 0.00067 0.00000 0.00001 0.00001 2.08935 A4 2.10073 0.00008 0.00000 0.00049 0.00048 2.10121 A5 2.09582 0.00000 0.00000 0.00031 0.00031 2.09614 A6 2.08660 -0.00006 0.00000 -0.00076 -0.00076 2.08584 A7 2.08558 0.00382 0.00000 0.00066 0.00063 2.08621 A8 2.11881 -0.00386 0.00000 -0.00951 -0.00951 2.10930 A9 2.07807 -0.00002 0.00000 0.00863 0.00863 2.08671 A10 2.08922 -0.00477 0.00000 -0.00047 -0.00048 2.08874 A11 2.06309 0.01446 0.00000 0.00330 0.00331 2.06640 A12 2.12809 -0.00958 0.00000 -0.00273 -0.00272 2.12537 A13 2.09641 0.00242 0.00000 0.00024 0.00023 2.09663 A14 2.08793 -0.00121 0.00000 -0.00006 -0.00006 2.08787 A15 2.09877 -0.00119 0.00000 -0.00011 -0.00011 2.09866 A16 2.09933 -0.00019 0.00000 -0.00059 -0.00060 2.09873 A17 2.08722 0.00013 0.00000 0.00031 0.00031 2.08753 A18 2.09657 0.00007 0.00000 0.00031 0.00031 2.09688 A19 2.00423 -0.00337 -0.00001 -0.04255 -0.04548 1.95875 A20 2.01032 -0.00510 -0.00001 -0.04129 -0.04420 1.96611 A21 1.98041 -0.00092 -0.00001 -0.02711 -0.03191 1.94850 A22 1.99853 -0.01298 0.00000 -0.00269 -0.00271 1.99583 A23 1.82621 0.02487 0.00000 0.00245 0.00244 1.82866 A24 1.97269 -0.00092 0.00000 -0.00213 -0.00214 1.97055 A25 1.91951 -0.00378 0.00000 0.00765 0.00766 1.92717 A26 1.86337 0.00274 0.00000 -0.00066 -0.00066 1.86271 A27 1.88069 -0.01019 0.00000 -0.00438 -0.00438 1.87632 A28 1.65236 0.03073 0.00000 0.01936 0.01930 1.67166 A29 1.84764 0.00465 0.00000 0.00795 0.00790 1.85555 A30 2.01572 -0.00153 0.00000 -0.00096 -0.00114 2.01458 D1 -0.02403 0.00014 0.00000 0.00045 0.00046 -0.02357 D2 3.12530 -0.00149 0.00000 -0.00678 -0.00677 3.11853 D3 3.12774 0.00082 0.00000 0.00398 0.00398 3.13172 D4 -0.00611 -0.00081 0.00000 -0.00325 -0.00325 -0.00936 D5 -0.00576 0.00092 0.00000 0.00415 0.00415 -0.00162 D6 -3.13562 0.00018 0.00000 0.00192 0.00192 -3.13369 D7 3.12571 0.00025 0.00000 0.00064 0.00064 3.12635 D8 -0.00414 -0.00049 0.00000 -0.00158 -0.00158 -0.00572 D9 0.04179 -0.00176 0.00000 -0.00964 -0.00965 0.03214 D10 -3.14121 -0.00368 0.00000 -0.01575 -0.01571 3.12627 D11 -3.10751 -0.00013 0.00000 -0.00244 -0.00245 -3.10996 D12 -0.00732 -0.00206 0.00000 -0.00855 -0.00852 -0.01583 D13 -0.02996 0.00251 0.00000 0.01424 0.01423 -0.01572 D14 3.03304 0.00364 0.00000 0.01557 0.01557 3.04861 D15 -3.13112 0.00448 -0.00001 0.02063 0.02065 -3.11047 D16 -0.06812 0.00561 -0.00001 0.02196 0.02198 -0.04614 D17 1.99954 -0.00211 -0.00003 -0.05577 -0.05404 1.94550 D18 -0.35019 0.00879 0.00002 0.08035 0.07861 -0.27157 D19 -1.18328 -0.00393 -0.00002 -0.06203 -0.06029 -1.24357 D20 2.75018 0.00696 0.00002 0.07409 0.07236 2.82254 D21 0.00062 -0.00156 0.00000 -0.00978 -0.00977 -0.00915 D22 3.12848 -0.00009 0.00000 -0.00367 -0.00367 3.12481 D23 -3.05936 -0.00385 0.00000 -0.01144 -0.01143 -3.07079 D24 0.06850 -0.00238 0.00000 -0.00534 -0.00533 0.06317 D25 -3.05104 -0.00117 0.00000 0.02682 0.02682 -3.02422 D26 -0.94836 0.00372 0.00000 0.03643 0.03643 -0.91193 D27 1.09307 0.00618 0.00000 0.03158 0.03158 1.12465 D28 0.01011 0.00025 0.00000 0.02829 0.02830 0.03841 D29 2.11279 0.00513 0.00000 0.03791 0.03790 2.15069 D30 -2.12896 0.00760 0.00000 0.03306 0.03305 -2.09591 D31 0.01742 -0.00020 0.00000 0.00053 0.00053 0.01794 D32 -3.13598 0.00055 0.00000 0.00276 0.00276 -3.13322 D33 -3.11036 -0.00168 0.00000 -0.00562 -0.00561 -3.11597 D34 0.01943 -0.00094 0.00000 -0.00338 -0.00338 0.01605 D35 1.06472 0.01335 -0.00001 0.02022 0.02026 1.08498 D36 -0.99780 0.00260 -0.00001 0.01221 0.01214 -0.98566 D37 -3.06397 0.01082 -0.00001 0.02272 0.02278 -3.04119 D38 1.15669 0.00007 -0.00001 0.01471 0.01466 1.17136 D39 -1.03907 0.00635 -0.00001 0.02356 0.02361 -1.01546 D40 -3.10159 -0.00440 0.00000 0.01555 0.01549 -3.08610 Item Value Threshold Converged? Maximum Force 0.030732 0.000450 NO RMS Force 0.006274 0.000300 NO Maximum Displacement 0.127422 0.001800 NO RMS Displacement 0.036598 0.001200 NO Predicted change in Energy=-4.783737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889609 0.344921 -0.529558 2 6 0 -1.850945 1.255349 -0.366523 3 6 0 -0.640938 0.855217 0.227845 4 6 0 -0.471594 -0.487521 0.623450 5 6 0 -1.521872 -1.407375 0.436532 6 6 0 -2.723329 -0.990119 -0.125358 7 1 0 0.670580 2.067881 1.442391 8 1 0 -3.828617 0.658711 -0.981399 9 1 0 -1.970472 2.285959 -0.699101 10 6 0 0.486546 1.817805 0.390119 11 6 0 0.847962 -0.907740 1.134125 12 1 0 -1.384663 -2.447341 0.727810 13 1 0 -3.538713 -1.699770 -0.262873 14 1 0 0.941751 -1.990247 1.313528 15 8 0 1.734632 1.252582 -0.026552 16 8 0 1.624507 -0.976686 -1.417387 17 16 0 2.057842 -0.358360 -0.168547 18 1 0 0.364869 2.719028 -0.224909 19 1 0 1.123637 -0.404893 2.076047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390785 0.000000 3 C 2.427053 1.406234 0.000000 4 C 2.805207 2.433157 1.410010 0.000000 5 C 2.423752 2.800587 2.436990 1.408600 0.000000 6 C 1.404763 2.421021 2.804705 2.425619 1.390439 7 H 4.419516 3.207875 2.160036 2.916386 4.230367 8 H 1.088283 2.155281 3.414994 3.893455 3.405923 9 H 2.154342 1.089519 2.161923 3.418767 3.889938 10 C 3.796527 2.520462 1.491351 2.507390 3.799695 11 C 4.278602 3.770278 2.479150 1.476008 2.520394 12 H 3.412120 3.889074 3.421985 2.164597 1.088668 13 H 2.161762 3.404707 3.894338 3.415016 2.154602 14 H 4.850700 4.599523 3.432241 2.175301 2.679235 15 O 4.739248 3.601659 2.421972 2.884076 4.230206 16 O 4.786662 4.262049 3.345878 2.966132 3.677256 17 S 5.010210 4.233423 2.985517 2.653675 3.779009 18 H 4.039904 2.659369 2.165739 3.420723 4.585248 19 H 4.843299 4.191740 2.849114 2.159080 3.269816 6 7 8 9 10 6 C 0.000000 7 H 4.829888 0.000000 8 H 2.161738 5.301253 0.000000 9 H 3.410083 3.407154 2.486027 0.000000 10 C 4.295748 1.097124 4.673884 2.728095 0.000000 11 C 3.787770 2.996800 5.366526 4.637240 2.848291 12 H 2.154859 5.012173 4.306027 4.978291 4.669789 13 H 1.089663 5.900955 2.482490 4.305312 5.385392 14 H 4.062445 4.069219 5.919466 5.551365 3.944763 15 O 4.991281 1.988646 5.675751 3.904866 1.432065 16 O 4.535768 4.284589 5.709743 4.907612 3.517274 17 S 4.822922 3.225875 6.028728 4.847806 2.741674 18 H 4.827489 1.815859 4.733129 2.422029 1.097847 19 H 4.470774 2.592564 5.916422 4.951326 2.861577 11 12 13 14 15 11 C 0.000000 12 H 2.742276 0.000000 13 H 4.671385 2.486011 0.000000 14 H 1.101274 2.442171 4.758569 0.000000 15 O 2.607747 4.897805 6.048173 3.597279 0.000000 16 O 2.667956 3.977412 5.339906 2.991883 2.629864 17 S 1.860802 4.125305 5.755841 2.470883 1.649170 18 H 3.903050 5.537139 5.896200 4.987670 2.016447 19 H 1.102755 3.504412 5.374455 1.768577 2.746172 16 17 18 19 16 O 0.000000 17 S 1.459352 0.000000 18 H 4.082523 3.512784 0.000000 19 H 3.575179 2.431688 3.953354 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 -2.879900 0.407871 -0.506793 2 6 0 -1.824408 1.293569 -0.317694 3 6 0 -0.620139 0.852393 0.259017 4 6 0 -0.474049 -0.505430 0.609877 5 6 0 -1.541394 -1.399554 0.396641 6 6 0 -2.736708 -0.942485 -0.147080 7 1 0 0.716710 2.000721 1.507990 8 1 0 -3.814367 0.753202 -0.944829 9 1 0 -1.926172 2.336517 -0.615949 10 6 0 0.525103 1.788636 0.448750 11 6 0 0.839142 -0.965912 1.101899 12 1 0 -1.422240 -2.450817 0.653249 13 1 0 -3.565239 -1.632413 -0.304885 14 1 0 0.913784 -2.055235 1.245453 15 8 0 1.761503 1.214940 0.009434 16 8 0 1.606874 -0.965186 -1.453209 17 16 0 2.054998 -0.396053 -0.186331 18 1 0 0.418018 2.711586 -0.136028 19 1 0 1.126642 -0.499270 2.058799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9058780 0.8258514 0.6915166 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 346.3193747752 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013504 0.000938 0.003953 Ang= -1.62 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) = -0.747168178887E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9978 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 -0.001388077 -0.003268000 0.000194778 2 6 0.003091768 0.002019553 0.002735349 3 6 -0.008674091 -0.004827330 -0.002356214 4 6 -0.006554420 0.000066777 -0.001657745 5 6 0.003290358 0.000640819 0.002480058 6 6 -0.002336470 0.002364853 -0.001150448 7 1 -0.002885729 0.005358332 0.006762375 8 1 0.000047134 0.000114060 -0.000037751 9 1 -0.000348513 -0.000020654 -0.000074765 10 6 -0.001291988 -0.006582736 -0.000016989 11 6 0.007193104 -0.001874396 -0.001835388 12 1 -0.000108076 0.000122454 -0.000106809 13 1 0.000253050 0.000005954 -0.000065195 14 1 -0.000912955 0.000323896 -0.000514028 15 8 0.011066196 0.008194689 -0.007041073 16 8 0.001414003 0.001807256 0.001626074 17 16 -0.002625625 -0.008473445 0.001771134 18 1 0.001486271 0.004555030 -0.001956387 19 1 -0.000715939 -0.000527112 0.001243022 ------------------------------------------------------------------- Cartesian Forces: Max 0.011066196 RMS 0.003649638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041184762 RMS 0.007015144 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 6 7 DE= -2.83D-03 DEPred=-4.78D-03 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.2613D-01 5.5915D-01 Trust test= 5.92D-01 RLast= 1.86D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00878 0.01435 0.01634 0.01743 Eigenvalues --- 0.02036 0.02044 0.02087 0.02116 0.02128 Eigenvalues --- 0.02171 0.05019 0.05869 0.06792 0.08545 Eigenvalues --- 0.08834 0.10273 0.14911 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16167 0.20459 0.21288 Eigenvalues --- 0.21999 0.22556 0.23906 0.24261 0.24819 Eigenvalues --- 0.30465 0.33001 0.33483 0.33527 0.34271 Eigenvalues --- 0.34719 0.34814 0.34834 0.34936 0.34999 Eigenvalues --- 0.35931 0.39334 0.41400 0.41904 0.43921 Eigenvalues --- 0.44200 0.46260 0.47139 0.65630 0.91292 Eigenvalues --- 4.21841 RFO step: Lambda=-6.38008995D-03 EMin= 3.08607053D-03 Quartic linear search produced a step of 0.12571. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.05991544 RMS(Int)= 0.00504821 Iteration 2 RMS(Cart)= 0.00547373 RMS(Int)= 0.00091938 Iteration 3 RMS(Cart)= 0.00006788 RMS(Int)= 0.00091721 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00091721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62820 0.00098 0.00020 0.00545 0.00564 2.63384 R2 2.65462 -0.00323 -0.00035 -0.00328 -0.00364 2.65098 R3 2.05656 0.00001 -0.00001 -0.00007 -0.00008 2.05648 R4 2.65740 -0.00162 -0.00069 -0.00907 -0.00976 2.64764 R5 2.05889 0.00004 -0.00004 -0.00016 -0.00021 2.05869 R6 2.66453 0.00044 0.00011 -0.01053 -0.01041 2.65413 R7 2.81825 0.00064 0.00026 0.00824 0.00849 2.82674 R8 2.66187 -0.00095 -0.00025 -0.00601 -0.00626 2.65561 R9 2.78925 0.01230 0.00093 0.01356 0.01448 2.80374 R10 2.62755 0.00183 0.00015 0.00529 0.00544 2.63298 R11 2.05729 -0.00016 -0.00004 -0.00055 -0.00059 2.05670 R12 2.05917 -0.00019 -0.00005 -0.00067 -0.00072 2.05845 R13 2.07326 0.00722 0.00112 0.02176 0.02287 2.09614 R14 2.07463 0.00467 0.00133 0.01684 0.01817 2.09280 R15 2.08111 -0.00048 -0.00002 -0.00112 -0.00114 2.07996 R16 3.51641 0.00941 -0.00069 0.00389 0.00321 3.51961 R17 2.08391 0.00064 0.00011 0.00210 0.00222 2.08612 R18 3.11648 0.00523 0.00068 0.02131 0.02199 3.13847 R19 2.75777 -0.00258 -0.00018 -0.00325 -0.00343 2.75434 A1 2.09439 -0.00107 0.00000 0.00054 0.00053 2.09492 A2 2.09937 0.00041 0.00000 -0.00092 -0.00092 2.09845 A3 2.08935 0.00068 0.00000 0.00036 0.00037 2.08972 A4 2.10121 0.00036 0.00006 -0.00600 -0.00594 2.09526 A5 2.09614 -0.00054 0.00004 0.00190 0.00194 2.09808 A6 2.08584 0.00018 -0.00010 0.00410 0.00400 2.08985 A7 2.08621 0.00227 0.00008 0.00709 0.00718 2.09339 A8 2.10930 -0.00333 -0.00120 0.00969 0.00849 2.11779 A9 2.08671 0.00117 0.00109 -0.01675 -0.01567 2.07103 A10 2.08874 -0.00393 -0.00006 0.00253 0.00245 2.09119 A11 2.06640 0.01628 0.00042 -0.01616 -0.01578 2.05062 A12 2.12537 -0.01225 -0.00034 0.01259 0.01219 2.13756 A13 2.09663 0.00253 0.00003 -0.00459 -0.00456 2.09208 A14 2.08787 -0.00116 -0.00001 0.00286 0.00285 2.09072 A15 2.09866 -0.00138 -0.00001 0.00170 0.00169 2.10035 A16 2.09873 -0.00016 -0.00008 0.00040 0.00031 2.09904 A17 2.08753 0.00020 0.00004 0.00031 0.00035 2.08789 A18 2.09688 -0.00004 0.00004 -0.00076 -0.00072 2.09616 A19 1.95875 -0.00310 -0.00572 -0.05528 -0.06388 1.89488 A20 1.96611 0.00313 -0.00556 -0.02384 -0.03215 1.93396 A21 1.94850 -0.00244 -0.00401 -0.04388 -0.05354 1.89496 A22 1.99583 -0.01122 -0.00034 -0.01017 -0.01062 1.98521 A23 1.82866 0.02843 0.00031 0.01532 0.01564 1.84429 A24 1.97055 -0.00440 -0.00027 -0.00783 -0.00816 1.96239 A25 1.92717 -0.01400 0.00096 0.00562 0.00662 1.93379 A26 1.86271 0.00322 -0.00008 -0.00235 -0.00252 1.86019 A27 1.87632 -0.00219 -0.00055 0.00045 -0.00006 1.87626 A28 1.67166 0.04118 0.00243 0.07644 0.07815 1.74980 A29 1.85555 0.00106 0.00099 0.01315 0.01354 1.86909 A30 2.01458 -0.00755 -0.00014 -0.00770 -0.00959 2.00499 D1 -0.02357 0.00082 0.00006 0.00028 0.00032 -0.02325 D2 3.11853 0.00179 -0.00085 0.00076 -0.00008 3.11845 D3 3.13172 -0.00020 0.00050 0.00104 0.00153 3.13325 D4 -0.00936 0.00077 -0.00041 0.00152 0.00112 -0.00824 D5 -0.00162 -0.00079 0.00052 -0.00177 -0.00126 -0.00288 D6 -3.13369 -0.00071 0.00024 0.00357 0.00382 -3.12987 D7 3.12635 0.00023 0.00008 -0.00253 -0.00247 3.12388 D8 -0.00572 0.00030 -0.00020 0.00280 0.00261 -0.00311 D9 0.03214 0.00077 -0.00121 0.00035 -0.00084 0.03130 D10 3.12627 0.00365 -0.00197 0.00058 -0.00135 3.12491 D11 -3.10996 -0.00020 -0.00031 -0.00013 -0.00044 -3.11040 D12 -0.01583 0.00268 -0.00107 0.00010 -0.00095 -0.01679 D13 -0.01572 -0.00229 0.00179 0.00060 0.00239 -0.01334 D14 3.04861 -0.00139 0.00196 -0.01387 -0.01181 3.03680 D15 -3.11047 -0.00501 0.00260 -0.00034 0.00224 -3.10823 D16 -0.04614 -0.00411 0.00276 -0.01481 -0.01195 -0.05809 D17 1.94550 -0.00581 -0.00679 -0.20306 -0.20755 1.73795 D18 -0.27157 -0.00251 0.00988 -0.07761 -0.07005 -0.34162 D19 -1.24357 -0.00291 -0.00758 -0.20219 -0.20745 -1.45102 D20 2.82254 0.00040 0.00910 -0.07674 -0.06995 2.75259 D21 -0.00915 0.00230 -0.00123 -0.00227 -0.00351 -0.01265 D22 3.12481 0.00130 -0.00046 -0.00537 -0.00586 3.11895 D23 -3.07079 0.00005 -0.00144 0.01403 0.01272 -3.05807 D24 0.06317 -0.00095 -0.00067 0.01093 0.01036 0.07353 D25 -3.02422 -0.00628 0.00337 0.04774 0.05117 -2.97305 D26 -0.91193 -0.01063 0.00458 0.05934 0.06390 -0.84804 D27 1.12465 0.00172 0.00397 0.06518 0.06909 1.19374 D28 0.03841 -0.00493 0.00356 0.03244 0.03607 0.07448 D29 2.15069 -0.00929 0.00476 0.04404 0.04880 2.19949 D30 -2.09591 0.00306 0.00416 0.04988 0.05399 -2.04192 D31 0.01794 -0.00076 0.00007 0.00278 0.00287 0.02081 D32 -3.13322 -0.00083 0.00035 -0.00258 -0.00223 -3.13545 D33 -3.11597 0.00024 -0.00071 0.00589 0.00523 -3.11074 D34 0.01605 0.00017 -0.00042 0.00054 0.00013 0.01619 D35 1.08498 0.01023 0.00255 0.01080 0.01384 1.09882 D36 -0.98566 0.00206 0.00153 -0.01424 -0.01326 -0.99892 D37 -3.04119 0.00648 0.00286 0.01123 0.01465 -3.02653 D38 1.17136 -0.00169 0.00184 -0.01381 -0.01245 1.15891 D39 -1.01546 0.00162 0.00297 0.01167 0.01515 -1.00031 D40 -3.08610 -0.00655 0.00195 -0.01336 -0.01195 -3.09805 Item Value Threshold Converged? Maximum Force 0.041185 0.000450 NO RMS Force 0.007015 0.000300 NO Maximum Displacement 0.272206 0.001800 NO RMS Displacement 0.061580 0.001200 NO Predicted change in Energy=-3.518511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894542 0.348516 -0.514488 2 6 0 -1.840054 1.247183 -0.362681 3 6 0 -0.640032 0.827699 0.226372 4 6 0 -0.486726 -0.508902 0.629637 5 6 0 -1.544747 -1.417165 0.455055 6 6 0 -2.745775 -0.984371 -0.103110 7 1 0 0.526535 2.139882 1.427192 8 1 0 -3.830667 0.673162 -0.964533 9 1 0 -1.944861 2.277465 -0.700837 10 6 0 0.517396 1.762022 0.384347 11 6 0 0.849419 -0.927213 1.120576 12 1 0 -1.418119 -2.457621 0.748207 13 1 0 -3.570354 -1.683830 -0.234895 14 1 0 0.949860 -2.014352 1.260265 15 8 0 1.825059 1.329830 -0.011941 16 8 0 1.680888 -0.882225 -1.428059 17 16 0 2.067073 -0.307824 -0.145353 18 1 0 0.422728 2.625332 -0.302829 19 1 0 1.108492 -0.460186 2.086715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393769 0.000000 3 C 2.421013 1.401072 0.000000 4 C 2.800316 2.428997 1.404503 0.000000 5 C 2.424786 2.802615 2.431094 1.405287 0.000000 6 C 1.402836 2.422301 2.797554 2.422043 1.393315 7 H 4.322370 3.098596 2.127128 2.945988 4.229402 8 H 1.088240 2.157375 3.409148 3.888521 3.407363 9 H 2.158116 1.089411 2.159656 3.414698 3.891847 10 C 3.800951 2.526001 1.495846 2.495100 3.790075 11 C 4.279972 3.763152 2.469368 1.483673 2.532786 12 H 3.413009 3.890716 3.416293 2.163113 1.088357 13 H 2.159936 3.406040 3.886815 3.411252 2.156438 14 H 4.848951 4.588593 3.416716 2.174362 2.688506 15 O 4.846666 3.682785 2.526976 3.022732 4.372604 16 O 4.825339 4.250464 3.323801 3.011982 3.773195 17 S 5.018433 4.210810 2.959056 2.676365 3.825751 18 H 4.029016 2.650105 2.154298 3.394116 4.559290 19 H 4.841956 4.196257 2.859521 2.161058 3.258497 6 7 8 9 10 6 C 0.000000 7 H 4.776064 0.000000 8 H 2.160198 5.182357 0.000000 9 H 3.411497 3.264236 2.489898 0.000000 10 C 4.292852 1.109229 4.680892 2.739711 0.000000 11 C 3.798170 3.099248 5.367689 4.625527 2.807891 12 H 2.158212 5.037830 4.307629 4.979782 4.656608 13 H 1.089285 5.845323 2.481037 4.307109 5.382106 14 H 4.071532 4.179082 5.918268 5.535795 3.900673 15 O 5.124097 2.100822 5.772858 3.947770 1.433114 16 O 4.621826 4.314872 5.745549 4.864005 3.410362 17 S 4.860351 3.292023 6.034627 4.804986 2.639382 18 H 4.807209 1.799837 4.726541 2.425881 1.107465 19 H 4.463797 2.744813 5.915225 4.958644 2.861059 11 12 13 14 15 11 C 0.000000 12 H 2.760894 0.000000 13 H 4.684460 2.489449 0.000000 14 H 1.100669 2.462929 4.772535 0.000000 15 O 2.707159 5.043889 6.184040 3.683481 0.000000 16 O 2.681213 4.101445 5.444425 3.007191 2.630468 17 S 1.862498 4.191257 5.803619 2.477128 1.660807 18 H 3.850808 5.507250 5.875219 4.924205 1.931185 19 H 1.103929 3.487853 5.364586 1.767376 2.849909 16 17 18 19 16 O 0.000000 17 S 1.457536 0.000000 18 H 3.892565 3.366314 0.000000 19 H 3.585999 2.433972 3.962400 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 -2.882748 0.489415 -0.499430 2 6 0 -1.789573 1.328579 -0.291188 3 6 0 -0.611393 0.819583 0.270790 4 6 0 -0.519343 -0.545190 0.589457 5 6 0 -1.616407 -1.392335 0.357882 6 6 0 -2.795093 -0.871959 -0.172434 7 1 0 0.608955 2.000273 1.551959 8 1 0 -3.801980 0.883302 -0.928535 9 1 0 -1.847089 2.381688 -0.564077 10 6 0 0.586196 1.689290 0.487459 11 6 0 0.795183 -1.052976 1.053634 12 1 0 -1.537404 -2.453747 0.585223 13 1 0 -3.649737 -1.524079 -0.348118 14 1 0 0.846419 -2.150141 1.124877 15 8 0 1.874443 1.224536 0.065276 16 8 0 1.635857 -0.885738 -1.486879 17 16 0 2.043325 -0.410748 -0.170534 18 1 0 0.532433 2.597339 -0.144234 19 1 0 1.071859 -0.659501 2.047257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9345280 0.8097959 0.6830680 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 345.5143921310 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.019128 0.003553 0.010335 Ang= -2.52 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) = -0.715350503428E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9979 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 -0.000815803 -0.001885847 0.000492737 2 6 0.000132556 0.002577564 0.001644686 3 6 0.004866477 -0.005836730 -0.005136921 4 6 0.000093876 -0.005422046 -0.000667209 5 6 0.001810904 0.000076049 0.002431425 6 6 -0.001188412 0.001449208 -0.000741537 7 1 0.008549004 -0.002389432 0.000074633 8 1 0.000055308 0.000274999 -0.000056521 9 1 -0.000530312 -0.000053730 -0.000237383 10 6 -0.009299575 0.024205144 -0.006174692 11 6 0.000577775 0.004503667 -0.002948116 12 1 -0.000301477 0.000056833 -0.000022732 13 1 0.000146608 -0.000191564 0.000055300 14 1 0.000615453 0.000374747 -0.001642262 15 8 -0.011187953 -0.009697485 0.010276465 16 8 -0.002479301 0.002061085 0.000419092 17 16 0.015088646 -0.017548561 0.001827866 18 1 -0.005554252 0.008123735 -0.000175370 19 1 -0.000579523 -0.000677636 0.000580538 ------------------------------------------------------------------- Cartesian Forces: Max 0.024205144 RMS 0.005827698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047544760 RMS 0.012013482 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 6 8 7 DE= 3.18D-03 DEPred=-3.52D-03 R=-9.04D-01 Trust test=-9.04D-01 RLast= 3.65D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69690. Iteration 1 RMS(Cart)= 0.04298078 RMS(Int)= 0.00224640 Iteration 2 RMS(Cart)= 0.00235252 RMS(Int)= 0.00017219 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00017210 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.00182 -0.00393 0.00000 -0.00393 2.62991 R2 2.65098 -0.00647 0.00254 0.00000 0.00254 2.65352 R3 2.05648 0.00006 0.00006 0.00000 0.00006 2.05653 R4 2.64764 0.00360 0.00680 0.00000 0.00680 2.65444 R5 2.05869 0.00007 0.00014 0.00000 0.00014 2.05883 R6 2.65413 0.03329 0.00725 0.00000 0.00725 2.66138 R7 2.82674 0.01316 -0.00592 0.00000 -0.00592 2.82082 R8 2.65561 0.00187 0.00436 0.00000 0.00436 2.65997 R9 2.80374 0.01057 -0.01009 0.00000 -0.01009 2.79364 R10 2.63298 -0.00154 -0.00379 0.00000 -0.00379 2.62920 R11 2.05670 -0.00010 0.00041 0.00000 0.00041 2.05711 R12 2.05845 0.00001 0.00050 0.00000 0.00050 2.05895 R13 2.09614 -0.00067 -0.01594 0.00000 -0.01594 2.08020 R14 2.09280 0.00692 -0.01267 0.00000 -0.01267 2.08014 R15 2.07996 -0.00052 0.00080 0.00000 0.00080 2.08076 R16 3.51961 -0.01596 -0.00223 0.00000 -0.00223 3.51738 R17 2.08612 0.00009 -0.00155 0.00000 -0.00155 2.08458 R18 3.13847 -0.00711 -0.01532 0.00000 -0.01532 3.12315 R19 2.75434 -0.00052 0.00239 0.00000 0.00239 2.75673 A1 2.09492 0.00036 -0.00037 0.00000 -0.00037 2.09455 A2 2.09845 -0.00047 0.00064 0.00000 0.00064 2.09909 A3 2.08972 0.00012 -0.00026 0.00000 -0.00026 2.08946 A4 2.09526 0.00827 0.00414 0.00000 0.00414 2.09941 A5 2.09808 -0.00473 -0.00135 0.00000 -0.00135 2.09672 A6 2.08985 -0.00354 -0.00279 0.00000 -0.00279 2.08705 A7 2.09339 -0.00869 -0.00501 0.00000 -0.00501 2.08838 A8 2.11779 -0.03658 -0.00591 0.00000 -0.00591 2.11188 A9 2.07103 0.04538 0.01092 0.00000 0.01093 2.08196 A10 2.09119 -0.00952 -0.00171 0.00000 -0.00171 2.08948 A11 2.05062 0.04596 0.01100 0.00000 0.01100 2.06162 A12 2.13756 -0.03608 -0.00850 0.00000 -0.00849 2.12908 A13 2.09208 0.00900 0.00317 0.00000 0.00317 2.09525 A14 2.09072 -0.00423 -0.00199 0.00000 -0.00199 2.08873 A15 2.10035 -0.00476 -0.00117 0.00000 -0.00117 2.09917 A16 2.09904 0.00065 -0.00022 0.00000 -0.00021 2.09883 A17 2.08789 -0.00006 -0.00025 0.00000 -0.00025 2.08764 A18 2.09616 -0.00058 0.00050 0.00000 0.00050 2.09666 A19 1.89488 0.01087 0.04452 0.00000 0.04511 1.93999 A20 1.93396 -0.00471 0.02241 0.00000 0.02300 1.95696 A21 1.89496 -0.00186 0.03731 0.00000 0.03835 1.93331 A22 1.98521 -0.00722 0.00740 0.00000 0.00742 1.99263 A23 1.84429 0.02323 -0.01090 0.00000 -0.01090 1.83339 A24 1.96239 -0.00491 0.00569 0.00000 0.00570 1.96809 A25 1.93379 -0.00950 -0.00461 0.00000 -0.00462 1.92917 A26 1.86019 0.00287 0.00176 0.00000 0.00178 1.86196 A27 1.87626 -0.00497 0.00004 0.00000 0.00003 1.87629 A28 1.74980 -0.04754 -0.05446 0.00000 -0.05432 1.69548 A29 1.86909 0.00056 -0.00944 0.00000 -0.00933 1.85975 A30 2.00499 0.01044 0.00668 0.00000 0.00705 2.01204 D1 -0.02325 0.00130 -0.00023 0.00000 -0.00022 -0.02347 D2 3.11845 0.00034 0.00006 0.00000 0.00005 3.11850 D3 3.13325 0.00087 -0.00106 0.00000 -0.00106 3.13219 D4 -0.00824 -0.00009 -0.00078 0.00000 -0.00078 -0.00902 D5 -0.00288 0.00075 0.00088 0.00000 0.00088 -0.00200 D6 -3.12987 -0.00080 -0.00266 0.00000 -0.00266 -3.13254 D7 3.12388 0.00117 0.00172 0.00000 0.00172 3.12561 D8 -0.00311 -0.00038 -0.00182 0.00000 -0.00182 -0.00493 D9 0.03130 -0.00277 0.00058 0.00000 0.00058 0.03188 D10 3.12491 0.00118 0.00094 0.00000 0.00093 3.12585 D11 -3.11040 -0.00181 0.00030 0.00000 0.00030 -3.11009 D12 -0.01679 0.00213 0.00066 0.00000 0.00066 -0.01613 D13 -0.01334 0.00197 -0.00166 0.00000 -0.00166 -0.01500 D14 3.03680 0.00439 0.00823 0.00000 0.00821 3.04501 D15 -3.10823 0.00034 -0.00156 0.00000 -0.00156 -3.10979 D16 -0.05809 0.00275 0.00833 0.00000 0.00831 -0.04978 D17 1.73795 0.00630 0.14464 0.00000 0.14425 1.88220 D18 -0.34162 0.00462 0.04882 0.00000 0.04921 -0.29241 D19 -1.45102 0.00878 0.14457 0.00000 0.14418 -1.30684 D20 2.75259 0.00710 0.04875 0.00000 0.04914 2.80173 D21 -0.01265 0.00031 0.00244 0.00000 0.00245 -0.01021 D22 3.11895 0.00158 0.00409 0.00000 0.00409 3.12304 D23 -3.05807 -0.00675 -0.00886 0.00000 -0.00889 -3.06696 D24 0.07353 -0.00548 -0.00722 0.00000 -0.00724 0.06629 D25 -2.97305 -0.00419 -0.03566 0.00000 -0.03567 -3.00872 D26 -0.84804 -0.00434 -0.04453 0.00000 -0.04453 -0.89256 D27 1.19374 0.00119 -0.04815 0.00000 -0.04813 1.14561 D28 0.07448 -0.00005 -0.02514 0.00000 -0.02516 0.04932 D29 2.19949 -0.00020 -0.03401 0.00000 -0.03401 2.16548 D30 -2.04192 0.00532 -0.03763 0.00000 -0.03762 -2.07953 D31 0.02081 -0.00155 -0.00200 0.00000 -0.00200 0.01881 D32 -3.13545 0.00001 0.00156 0.00000 0.00156 -3.13390 D33 -3.11074 -0.00283 -0.00364 0.00000 -0.00365 -3.11439 D34 0.01619 -0.00126 -0.00009 0.00000 -0.00010 0.01609 D35 1.09882 -0.00312 -0.00965 0.00000 -0.00975 1.08907 D36 -0.99892 0.00693 0.00924 0.00000 0.00936 -0.98956 D37 -3.02653 -0.00261 -0.01021 0.00000 -0.01033 -3.03687 D38 1.15891 0.00744 0.00868 0.00000 0.00878 1.16769 D39 -1.00031 -0.00715 -0.01056 0.00000 -0.01067 -1.01098 D40 -3.09805 0.00290 0.00833 0.00000 0.00845 -3.08961 Item Value Threshold Converged? Maximum Force 0.047545 0.000450 NO RMS Force 0.012013 0.000300 NO Maximum Displacement 0.189799 0.001800 NO RMS Displacement 0.043100 0.001200 NO Predicted change in Energy=-6.580219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891174 0.345895 -0.525150 2 6 0 -1.847652 1.252785 -0.365735 3 6 0 -0.640620 0.846831 0.227030 4 6 0 -0.476202 -0.494001 0.625221 5 6 0 -1.528893 -1.410349 0.442272 6 6 0 -2.730250 -0.988451 -0.118522 7 1 0 0.626972 2.088845 1.442133 8 1 0 -3.829330 0.662927 -0.976465 9 1 0 -1.962687 2.283262 -0.700198 10 6 0 0.496065 1.800932 0.387754 11 6 0 0.848416 -0.913557 1.130023 12 1 0 -1.394922 -2.450422 0.734322 13 1 0 -3.548473 -1.695020 -0.254126 14 1 0 0.944296 -1.997568 1.297734 15 8 0 1.761654 1.276430 -0.023664 16 8 0 1.641800 -0.948649 -1.421324 17 16 0 2.060736 -0.343082 -0.162006 18 1 0 0.382857 2.691692 -0.248963 19 1 0 1.118984 -0.421098 2.079302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391690 0.000000 3 C 2.425223 1.404669 0.000000 4 C 2.803725 2.431899 1.408340 0.000000 5 C 2.424069 2.801208 2.435205 1.407595 0.000000 6 C 1.404180 2.421412 2.802538 2.424535 1.391311 7 H 4.391518 3.176657 2.150782 2.924967 4.229874 8 H 1.088270 2.155916 3.413223 3.891960 3.406362 9 H 2.155487 1.089486 2.161237 3.417538 3.890524 10 C 3.797883 2.522146 1.492714 2.503680 3.796809 11 C 4.279060 3.768171 2.476205 1.478331 2.524164 12 H 3.412393 3.889581 3.420263 2.164148 1.088574 13 H 2.161210 3.405114 3.892059 3.413876 2.155159 14 H 4.850315 4.596401 3.427677 2.175040 2.682033 15 O 4.771393 3.625557 2.453227 2.926342 4.273591 16 O 4.798628 4.258739 3.339201 2.980098 3.706677 17 S 5.012781 4.226559 2.977342 2.660555 3.793369 18 H 4.037119 2.656927 2.162773 3.413330 4.578137 19 H 4.842811 4.192973 2.852150 2.159695 3.266456 6 7 8 9 10 6 C 0.000000 7 H 4.814180 0.000000 8 H 2.161271 5.267019 0.000000 9 H 3.410514 3.366558 2.487200 0.000000 10 C 4.294890 1.100793 4.676023 2.731619 0.000000 11 C 3.790953 3.026693 5.366927 4.633752 2.836118 12 H 2.155876 5.019363 4.306516 4.978752 4.665829 13 H 1.089549 5.884664 2.482049 4.305859 5.384420 14 H 4.065266 4.101258 5.919267 5.546872 3.931613 15 O 5.031489 2.023878 5.704675 3.916902 1.430413 16 O 4.562204 4.296002 5.720869 4.894650 3.485064 17 S 4.834453 3.247031 6.030612 4.834797 2.710577 18 H 4.822023 1.811856 4.731561 2.423222 1.100762 19 H 4.468660 2.635882 5.915964 4.953370 2.861255 11 12 13 14 15 11 C 0.000000 12 H 2.747927 0.000000 13 H 4.675380 2.487055 0.000000 14 H 1.101090 2.448357 4.762853 0.000000 15 O 2.638378 4.942464 6.089341 3.623980 0.000000 16 O 2.672089 4.015448 5.371997 2.996669 2.630360 17 S 1.861316 4.145583 5.770567 2.472772 1.652697 18 H 3.887952 5.528896 5.890554 4.969572 1.988670 19 H 1.103111 3.499550 5.371491 1.768226 2.777965 16 17 18 19 16 O 0.000000 17 S 1.458801 0.000000 18 H 4.026345 3.468818 0.000000 19 H 3.578551 2.432374 3.956281 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 -2.880834 0.433073 -0.505186 2 6 0 -1.813580 1.304657 -0.309962 3 6 0 -0.617143 0.842497 0.262786 4 6 0 -0.487822 -0.517748 0.604007 5 6 0 -1.564513 -1.397548 0.384892 6 6 0 -2.754827 -0.920956 -0.155256 7 1 0 0.683927 1.998533 1.526378 8 1 0 -3.810707 0.793394 -0.940888 9 1 0 -1.901671 2.350949 -0.600639 10 6 0 0.544489 1.758724 0.461110 11 6 0 0.825720 -0.992895 1.088059 12 1 0 -1.457786 -2.452142 0.632752 13 1 0 -3.591548 -1.599401 -0.318739 14 1 0 0.893094 -2.085145 1.209924 15 8 0 1.795406 1.218811 0.025468 16 8 0 1.615545 -0.941647 -1.464118 17 16 0 2.051488 -0.400775 -0.181343 18 1 0 0.454256 2.678124 -0.137422 19 1 0 1.110074 -0.548056 2.056623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9140582 0.8209432 0.6890118 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 346.0688758622 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005807 0.001120 0.003207 Ang= -0.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.013322 -0.002437 -0.007129 Ang= 1.75 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) = -0.754976140335E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9978 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 -0.001231138 -0.002861034 0.000292577 2 6 0.002224754 0.002139948 0.002426190 3 6 -0.004527958 -0.005015262 -0.003376881 4 6 -0.004496989 -0.001527613 -0.001394514 5 6 0.002864991 0.000472537 0.002468688 6 6 -0.001985408 0.002106300 -0.001030477 7 1 0.000428474 0.002832968 0.004066792 8 1 0.000047529 0.000161579 -0.000043577 9 1 -0.000399034 -0.000028028 -0.000121513 10 6 -0.003831195 0.002736452 -0.001370199 11 6 0.005280234 0.000249519 -0.002353871 12 1 -0.000166246 0.000102875 -0.000081170 13 1 0.000220212 -0.000055685 -0.000029362 14 1 -0.000448272 0.000325981 -0.000859393 15 8 0.004447003 0.002656683 -0.001643176 16 8 0.000190955 0.001896489 0.001320490 17 16 0.002697634 -0.011250939 0.001824566 18 1 -0.000632801 0.005638381 -0.001145832 19 1 -0.000682745 -0.000581150 0.001050663 ------------------------------------------------------------------- Cartesian Forces: Max 0.011250939 RMS 0.002720503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027079445 RMS 0.006179962 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 6 8 7 9 ITU= 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.01126 0.01437 0.01674 0.01887 Eigenvalues --- 0.02037 0.02045 0.02088 0.02116 0.02128 Eigenvalues --- 0.02171 0.05341 0.06429 0.07435 0.08835 Eigenvalues --- 0.09166 0.10361 0.15533 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.17065 0.20492 0.21659 Eigenvalues --- 0.22002 0.22541 0.23874 0.24481 0.24887 Eigenvalues --- 0.31664 0.33347 0.33480 0.33543 0.34391 Eigenvalues --- 0.34814 0.34832 0.34936 0.34973 0.34999 Eigenvalues --- 0.38159 0.40868 0.41578 0.43117 0.44184 Eigenvalues --- 0.46245 0.47038 0.63648 0.91179 1.24825 Eigenvalues --- 7.26765 RFO step: Lambda=-2.65661112D-03 EMin= 3.12137603D-03 Quartic linear search produced a step of 0.00245. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.05036623 RMS(Int)= 0.00111074 Iteration 2 RMS(Cart)= 0.00158034 RMS(Int)= 0.00004190 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00004187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62991 0.00014 0.00000 0.00263 0.00263 2.63255 R2 2.65352 -0.00421 0.00000 -0.00408 -0.00409 2.64943 R3 2.05653 0.00002 0.00000 0.00004 0.00004 2.05657 R4 2.65444 -0.00009 -0.00001 -0.00256 -0.00257 2.65187 R5 2.05883 0.00005 0.00000 0.00010 0.00010 2.05893 R6 2.66138 0.01027 -0.00001 0.00395 0.00395 2.66532 R7 2.82082 0.00426 0.00001 0.01141 0.01142 2.83224 R8 2.65997 -0.00012 0.00000 -0.00279 -0.00279 2.65718 R9 2.79364 0.01197 0.00001 0.01338 0.01339 2.80703 R10 2.62920 0.00082 0.00000 0.00290 0.00290 2.63210 R11 2.05711 -0.00014 0.00000 -0.00032 -0.00033 2.05678 R12 2.05895 -0.00013 0.00000 -0.00034 -0.00034 2.05861 R13 2.08020 0.00469 0.00002 0.01197 0.01199 2.09219 R14 2.08014 0.00529 0.00001 0.01083 0.01084 2.09098 R15 2.08076 -0.00049 0.00000 -0.00109 -0.00110 2.07966 R16 3.51738 0.00168 0.00000 -0.00565 -0.00564 3.51173 R17 2.08458 0.00048 0.00000 0.00125 0.00125 2.08583 R18 3.12315 0.00166 0.00002 0.01214 0.01215 3.13530 R19 2.75673 -0.00198 0.00000 -0.00197 -0.00197 2.75477 A1 2.09455 -0.00066 0.00000 -0.00066 -0.00067 2.09388 A2 2.09909 0.00015 0.00000 -0.00049 -0.00048 2.09861 A3 2.08946 0.00052 0.00000 0.00115 0.00116 2.09061 A4 2.09941 0.00272 0.00000 0.00056 0.00055 2.09996 A5 2.09672 -0.00179 0.00000 -0.00214 -0.00214 2.09459 A6 2.08705 -0.00093 0.00000 0.00158 0.00158 2.08864 A7 2.08838 -0.00096 0.00001 0.00130 0.00127 2.08965 A8 2.11188 -0.01318 0.00001 -0.00968 -0.00973 2.10215 A9 2.08196 0.01426 -0.00001 0.00912 0.00906 2.09101 A10 2.08948 -0.00563 0.00000 -0.00315 -0.00317 2.08631 A11 2.06162 0.02535 -0.00001 0.01670 0.01665 2.07827 A12 2.12908 -0.01954 0.00001 -0.01231 -0.01236 2.11671 A13 2.09525 0.00447 0.00000 0.00242 0.00243 2.09768 A14 2.08873 -0.00208 0.00000 -0.00046 -0.00047 2.08827 A15 2.09917 -0.00239 0.00000 -0.00193 -0.00194 2.09724 A16 2.09883 0.00008 0.00000 -0.00016 -0.00017 2.09866 A17 2.08764 0.00012 0.00000 0.00081 0.00081 2.08845 A18 2.09666 -0.00020 0.00000 -0.00062 -0.00061 2.09605 A19 1.93999 0.00069 -0.00005 -0.00384 -0.00389 1.93610 A20 1.95696 0.00099 -0.00002 0.00726 0.00724 1.96419 A21 1.93331 -0.00222 -0.00004 -0.01413 -0.01417 1.91914 A22 1.99263 -0.01009 -0.00001 -0.01212 -0.01222 1.98041 A23 1.83339 0.02708 0.00001 0.03215 0.03218 1.86557 A24 1.96809 -0.00460 -0.00001 -0.00978 -0.00990 1.95819 A25 1.92917 -0.01282 0.00000 -0.00503 -0.00497 1.92419 A26 1.86196 0.00313 0.00000 -0.00140 -0.00153 1.86043 A27 1.87629 -0.00297 0.00000 -0.00350 -0.00347 1.87282 A28 1.69548 0.01364 0.00006 0.01688 0.01693 1.71241 A29 1.85975 0.00028 0.00001 0.00180 0.00180 1.86155 A30 2.01204 -0.00259 -0.00001 -0.01159 -0.01163 2.00041 D1 -0.02347 0.00099 0.00000 0.00523 0.00519 -0.01828 D2 3.11850 0.00139 0.00000 0.00110 0.00108 3.11958 D3 3.13219 0.00013 0.00000 0.00468 0.00466 3.13685 D4 -0.00902 0.00053 0.00000 0.00055 0.00054 -0.00848 D5 -0.00200 -0.00032 0.00000 0.00354 0.00354 0.00154 D6 -3.13254 -0.00075 0.00000 0.00014 0.00017 -3.13237 D7 3.12561 0.00053 0.00000 0.00407 0.00405 3.12966 D8 -0.00493 0.00010 0.00000 0.00068 0.00068 -0.00425 D9 0.03188 -0.00033 0.00000 -0.01319 -0.01317 0.01871 D10 3.12585 0.00301 0.00000 0.00514 0.00508 3.13093 D11 -3.11009 -0.00073 0.00000 -0.00909 -0.00907 -3.11916 D12 -0.01613 0.00261 0.00000 0.00924 0.00919 -0.00694 D13 -0.01500 -0.00100 0.00000 0.01248 0.01248 -0.00251 D14 3.04501 0.00048 -0.00001 0.02864 0.02877 3.07378 D15 -3.10979 -0.00353 0.00000 -0.00502 -0.00514 -3.11493 D16 -0.04978 -0.00206 -0.00001 0.01113 0.01114 -0.03864 D17 1.88220 -0.00195 -0.00016 -0.06104 -0.06120 1.82100 D18 -0.29241 -0.00030 -0.00005 -0.04499 -0.04505 -0.33745 D19 -1.30684 0.00097 -0.00016 -0.04299 -0.04314 -1.34998 D20 2.80173 0.00262 -0.00005 -0.02693 -0.02698 2.77475 D21 -0.01021 0.00171 0.00000 -0.00386 -0.00389 -0.01410 D22 3.12304 0.00139 0.00000 0.00073 0.00069 3.12373 D23 -3.06696 -0.00201 0.00001 -0.02207 -0.02196 -3.08891 D24 0.06629 -0.00233 0.00001 -0.01749 -0.01737 0.04892 D25 -3.00872 -0.00576 0.00004 0.02991 0.03001 -2.97872 D26 -0.89256 -0.00899 0.00005 0.03867 0.03869 -0.85388 D27 1.14561 0.00149 0.00005 0.04892 0.04888 1.19449 D28 0.04932 -0.00350 0.00003 0.04695 0.04707 0.09640 D29 2.16548 -0.00673 0.00004 0.05571 0.05575 2.22124 D30 -2.07953 0.00375 0.00004 0.06596 0.06595 -2.01358 D31 0.01881 -0.00102 0.00000 -0.00417 -0.00413 0.01468 D32 -3.13390 -0.00059 0.00000 -0.00075 -0.00074 -3.13464 D33 -3.11439 -0.00070 0.00000 -0.00880 -0.00874 -3.12314 D34 0.01609 -0.00026 0.00000 -0.00537 -0.00535 0.01073 D35 1.08907 0.00637 0.00001 -0.06820 -0.06817 1.02090 D36 -0.98956 0.00351 -0.00001 -0.06306 -0.06307 -1.05264 D37 -3.03687 0.00383 0.00001 -0.06555 -0.06551 -3.10238 D38 1.16769 0.00097 -0.00001 -0.06042 -0.06041 1.10727 D39 -1.01098 -0.00098 0.00001 -0.07192 -0.07193 -1.08290 D40 -3.08961 -0.00384 -0.00001 -0.06678 -0.06683 3.12675 Item Value Threshold Converged? Maximum Force 0.027079 0.000450 NO RMS Force 0.006180 0.000300 NO Maximum Displacement 0.300286 0.001800 NO RMS Displacement 0.050669 0.001200 NO Predicted change in Energy=-1.171738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913890 0.353009 -0.499050 2 6 0 -1.865076 1.258291 -0.353679 3 6 0 -0.646153 0.846280 0.206456 4 6 0 -0.476944 -0.496760 0.602589 5 6 0 -1.534709 -1.407733 0.433968 6 6 0 -2.746473 -0.982017 -0.104936 7 1 0 0.599476 2.138968 1.404341 8 1 0 -3.860145 0.674963 -0.929547 9 1 0 -1.987567 2.290986 -0.678695 10 6 0 0.488680 1.814446 0.351647 11 6 0 0.846635 -0.937619 1.112730 12 1 0 -1.400456 -2.448281 0.723546 13 1 0 -3.567120 -1.687639 -0.228885 14 1 0 0.926011 -2.027755 1.240893 15 8 0 1.781191 1.283526 -0.014009 16 8 0 1.800705 -0.957509 -1.381470 17 16 0 2.119924 -0.338329 -0.100932 18 1 0 0.379766 2.697384 -0.306304 19 1 0 1.087720 -0.486811 2.090978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393083 0.000000 3 C 2.425631 1.403309 0.000000 4 C 2.806140 2.433426 1.410428 0.000000 5 C 2.423402 2.799503 2.433488 1.406120 0.000000 6 C 1.402016 2.420272 2.801960 2.426279 1.392848 7 H 4.376789 3.152815 2.158139 2.957794 4.251524 8 H 1.088292 2.156895 3.413150 3.894409 3.406530 9 H 2.155482 1.089540 2.161032 3.419824 3.888910 10 C 3.799601 2.519317 1.498757 2.517354 3.805695 11 C 4.290117 3.784937 2.496406 1.485416 2.520421 12 H 3.410638 3.887797 3.419135 2.162392 1.088402 13 H 2.159616 3.404561 3.891312 3.414488 2.156018 14 H 4.841516 4.596839 3.435380 2.172478 2.662836 15 O 4.810916 3.662141 2.476245 2.940881 4.294037 16 O 4.972276 4.405005 3.429617 3.055562 3.824068 17 S 5.096639 4.300384 3.024726 2.695137 3.845268 18 H 4.047396 2.666936 2.177618 3.429664 4.589685 19 H 4.840085 4.211975 2.887017 2.159531 3.235879 6 7 8 9 10 6 C 0.000000 7 H 4.818074 0.000000 8 H 2.160053 5.242000 0.000000 9 H 3.408473 3.324897 2.486163 0.000000 10 C 4.300568 1.107138 4.674629 2.724058 0.000000 11 C 3.794089 3.100244 5.378205 4.654653 2.877714 12 H 2.155939 5.050353 4.305512 4.977111 4.677391 13 H 1.089370 5.888197 2.481668 4.304274 5.389909 14 H 4.048699 4.182694 5.909550 5.552052 3.967937 15 O 5.063664 2.034686 5.747454 3.957312 1.444356 16 O 4.723025 4.334958 5.908842 5.039604 3.522617 17 S 4.908785 3.273318 6.121649 4.911068 2.738654 18 H 4.832382 1.812845 4.738720 2.430658 1.106500 19 H 4.446156 2.757638 5.912246 4.984439 2.946168 11 12 13 14 15 11 C 0.000000 12 H 2.735504 0.000000 13 H 4.673724 2.485987 0.000000 14 H 1.100511 2.420111 4.739636 0.000000 15 O 2.660153 4.959158 6.121962 3.642896 0.000000 16 O 2.670519 4.111073 5.538509 2.964338 2.625370 17 S 1.858329 4.186256 5.846322 2.465783 1.659129 18 H 3.929996 5.541448 5.900197 5.001914 2.012070 19 H 1.103775 3.450834 5.337723 1.767287 2.836541 16 17 18 19 16 O 0.000000 17 S 1.457759 0.000000 18 H 4.066115 3.505122 0.000000 19 H 3.576003 2.427336 4.048118 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 -2.927169 0.411493 -0.490987 2 6 0 -1.865171 1.292067 -0.297521 3 6 0 -0.652764 0.832617 0.239369 4 6 0 -0.503623 -0.532100 0.562807 5 6 0 -1.574642 -1.416977 0.345821 6 6 0 -2.779701 -0.945089 -0.169135 7 1 0 0.611197 2.040603 1.504571 8 1 0 -3.868337 0.770037 -0.903332 9 1 0 -1.972220 2.342414 -0.566613 10 6 0 0.496173 1.774716 0.436007 11 6 0 0.813030 -1.019217 1.048198 12 1 0 -1.455930 -2.473437 0.579101 13 1 0 -3.610618 -1.630835 -0.330555 14 1 0 0.876224 -2.115714 1.117650 15 8 0 1.780891 1.245139 0.042040 16 8 0 1.768014 -0.919323 -1.443729 17 16 0 2.095672 -0.374543 -0.131891 18 1 0 0.400662 2.693205 -0.173580 19 1 0 1.060233 -0.625171 2.049167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302518 0.7991223 0.6677001 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 344.6506068478 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.003623 0.006260 -0.006954 Ang= -1.15 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) = -0.764161744200E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 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 -0.000924802 -0.001781955 0.000088836 2 6 0.001949089 0.001559943 0.001371145 3 6 0.001625786 -0.003536677 -0.001681035 4 6 0.000279433 -0.000379111 -0.001556913 5 6 0.001924955 0.000357129 0.002042547 6 6 -0.001420808 0.001166744 -0.000461714 7 1 0.000389226 0.001108104 0.000767265 8 1 0.000026123 0.000247429 0.000000938 9 1 -0.000334406 -0.000025227 -0.000067831 10 6 0.001416505 -0.002002117 -0.000979584 11 6 0.001676187 0.004293129 -0.002932944 12 1 -0.000221306 -0.000142313 -0.000175128 13 1 0.000189696 -0.000196757 -0.000022079 14 1 -0.000063198 -0.000256343 -0.000862469 15 8 -0.004891325 0.004651975 0.001296132 16 8 -0.000486754 0.001314220 0.000725810 17 16 -0.000874162 -0.007008643 0.002128185 18 1 0.000554894 0.000986314 -0.000383291 19 1 -0.000815133 -0.000355844 0.000702128 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008643 RMS 0.001831440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010695932 RMS 0.002532074 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 6 8 7 9 10 DE= -9.19D-04 DEPred=-1.17D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.0607D-01 7.0360D-01 Trust test= 7.84D-01 RLast= 2.35D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00849 0.01436 0.01682 0.01864 Eigenvalues --- 0.02037 0.02045 0.02087 0.02115 0.02128 Eigenvalues --- 0.02170 0.05129 0.06172 0.07240 0.09030 Eigenvalues --- 0.09269 0.10446 0.15432 0.15999 0.16000 Eigenvalues --- 0.16000 0.16031 0.17010 0.19425 0.20992 Eigenvalues --- 0.22001 0.22552 0.23909 0.24507 0.24906 Eigenvalues --- 0.31462 0.33401 0.33499 0.33550 0.34484 Eigenvalues --- 0.34814 0.34832 0.34936 0.34999 0.35417 Eigenvalues --- 0.38285 0.40856 0.41321 0.43155 0.44198 Eigenvalues --- 0.46241 0.46940 0.62762 0.91059 1.29665 Eigenvalues --- 9.92564 RFO step: Lambda=-1.20913910D-03 EMin= 5.05587014D-03 Quartic linear search produced a step of 0.10189. Iteration 1 RMS(Cart)= 0.05679285 RMS(Int)= 0.00229547 Iteration 2 RMS(Cart)= 0.00238329 RMS(Int)= 0.00020999 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00020997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00191 0.00027 0.00734 0.00758 2.64012 R2 2.64943 0.00004 -0.00042 -0.00440 -0.00494 2.64448 R3 2.05657 0.00005 0.00000 0.00017 0.00018 2.05675 R4 2.65187 -0.00097 -0.00026 -0.00629 -0.00647 2.64540 R5 2.05893 0.00003 0.00001 0.00013 0.00014 2.05907 R6 2.66532 -0.00363 0.00040 -0.00423 -0.00371 2.66162 R7 2.83224 0.00179 0.00116 0.01606 0.01722 2.84946 R8 2.65718 -0.00154 -0.00028 -0.00694 -0.00719 2.64999 R9 2.80703 -0.00528 0.00136 -0.00107 0.00029 2.80732 R10 2.63210 0.00135 0.00030 0.00603 0.00624 2.63834 R11 2.05678 0.00006 -0.00003 -0.00015 -0.00019 2.05659 R12 2.05861 -0.00001 -0.00003 -0.00043 -0.00047 2.05814 R13 2.09219 0.00109 0.00122 0.01825 0.01947 2.11166 R14 2.09098 0.00096 0.00110 0.01549 0.01659 2.10757 R15 2.07966 0.00015 -0.00011 -0.00048 -0.00059 2.07907 R16 3.51173 -0.00733 -0.00058 -0.03623 -0.03681 3.47492 R17 2.08583 0.00030 0.00013 0.00242 0.00255 2.08838 R18 3.13530 0.00561 0.00124 0.02364 0.02488 3.16018 R19 2.75477 -0.00109 -0.00020 -0.00347 -0.00367 2.75110 A1 2.09388 0.00012 -0.00007 0.00075 0.00064 2.09452 A2 2.09861 -0.00031 -0.00005 -0.00279 -0.00284 2.09577 A3 2.09061 0.00018 0.00012 0.00216 0.00228 2.09289 A4 2.09996 -0.00087 0.00006 -0.00157 -0.00133 2.09863 A5 2.09459 0.00008 -0.00022 -0.00319 -0.00351 2.09108 A6 2.08864 0.00078 0.00016 0.00478 0.00484 2.09348 A7 2.08965 0.00005 0.00013 -0.00019 -0.00043 2.08922 A8 2.10215 0.00181 -0.00099 -0.00928 -0.01115 2.09100 A9 2.09101 -0.00187 0.00092 0.01121 0.01122 2.10223 A10 2.08631 0.00257 -0.00032 0.00540 0.00515 2.09146 A11 2.07827 -0.00816 0.00170 -0.00578 -0.00445 2.07381 A12 2.11671 0.00558 -0.00126 0.00248 0.00086 2.11758 A13 2.09768 -0.00154 0.00025 -0.00283 -0.00251 2.09516 A14 2.08827 0.00106 -0.00005 0.00418 0.00410 2.09236 A15 2.09724 0.00047 -0.00020 -0.00136 -0.00159 2.09565 A16 2.09866 -0.00034 -0.00002 -0.00121 -0.00132 2.09734 A17 2.08845 0.00042 0.00008 0.00302 0.00314 2.09160 A18 2.09605 -0.00008 -0.00006 -0.00179 -0.00181 2.09424 A19 1.93610 0.00104 -0.00040 -0.02021 -0.02097 1.91513 A20 1.96419 0.00097 0.00074 -0.00514 -0.00475 1.95944 A21 1.91914 -0.00090 -0.00144 -0.03487 -0.03699 1.88215 A22 1.98041 0.00290 -0.00124 -0.00869 -0.00998 1.97044 A23 1.86557 -0.00908 0.00328 -0.00049 0.00278 1.86835 A24 1.95819 0.00124 -0.00101 -0.00526 -0.00635 1.95184 A25 1.92419 0.00469 -0.00051 -0.00076 -0.00127 1.92292 A26 1.86043 -0.00087 -0.00016 -0.00013 -0.00037 1.86006 A27 1.87282 0.00134 -0.00035 0.01686 0.01651 1.88933 A28 1.71241 -0.01070 0.00172 -0.01165 -0.00996 1.70244 A29 1.86155 0.00007 0.00018 -0.00047 -0.00031 1.86124 A30 2.00041 0.00093 -0.00119 -0.02435 -0.02564 1.97477 D1 -0.01828 -0.00016 0.00053 0.01395 0.01440 -0.00388 D2 3.11958 -0.00041 0.00011 0.01875 0.01869 3.13827 D3 3.13685 0.00009 0.00048 0.00367 0.00416 3.14101 D4 -0.00848 -0.00016 0.00006 0.00847 0.00845 -0.00003 D5 0.00154 0.00025 0.00036 -0.00015 0.00025 0.00179 D6 -3.13237 0.00027 0.00002 -0.00273 -0.00268 -3.13505 D7 3.12966 0.00000 0.00041 0.01005 0.01043 3.14009 D8 -0.00425 0.00002 0.00007 0.00747 0.00751 0.00326 D9 0.01871 -0.00039 -0.00134 -0.01745 -0.01874 -0.00003 D10 3.13093 -0.00078 0.00052 0.05138 0.05146 -3.10079 D11 -3.11916 -0.00013 -0.00092 -0.02222 -0.02302 3.14100 D12 -0.00694 -0.00053 0.00094 0.04661 0.04719 0.04025 D13 -0.00251 0.00085 0.00127 0.00723 0.00853 0.00602 D14 3.07378 0.00084 0.00293 0.04346 0.04648 3.12026 D15 -3.11493 0.00118 -0.00052 -0.06082 -0.06175 3.10651 D16 -0.03864 0.00117 0.00114 -0.02458 -0.02380 -0.06244 D17 1.82100 0.00007 -0.00624 -0.15105 -0.15701 1.66399 D18 -0.33745 -0.00025 -0.00459 -0.08639 -0.09125 -0.42870 D19 -1.34998 -0.00029 -0.00440 -0.08235 -0.08648 -1.43646 D20 2.77475 -0.00061 -0.00275 -0.01770 -0.02071 2.75403 D21 -0.01410 -0.00077 -0.00040 0.00643 0.00598 -0.00812 D22 3.12373 -0.00048 0.00007 0.00437 0.00447 3.12820 D23 -3.08891 -0.00023 -0.00224 -0.03031 -0.03274 -3.12165 D24 0.04892 0.00006 -0.00177 -0.03237 -0.03426 0.01466 D25 -2.97872 0.00256 0.00306 0.03330 0.03640 -2.94232 D26 -0.85388 0.00393 0.00394 0.02656 0.03053 -0.82335 D27 1.19449 0.00064 0.00498 0.04381 0.04876 1.24325 D28 0.09640 0.00242 0.00480 0.07029 0.07510 0.17150 D29 2.22124 0.00378 0.00568 0.06355 0.06923 2.29047 D30 -2.01358 0.00050 0.00672 0.08080 0.08746 -1.92612 D31 0.01468 0.00020 -0.00042 -0.01007 -0.01045 0.00423 D32 -3.13464 0.00018 -0.00008 -0.00746 -0.00750 3.14105 D33 -3.12314 -0.00009 -0.00089 -0.00801 -0.00895 -3.13208 D34 0.01073 -0.00011 -0.00055 -0.00540 -0.00599 0.00474 D35 1.02090 -0.00326 -0.00695 0.07241 0.06552 1.08641 D36 -1.05264 0.00019 -0.00643 0.10409 0.09766 -0.95497 D37 -3.10238 -0.00270 -0.00668 0.06094 0.05429 -3.04809 D38 1.10727 0.00075 -0.00616 0.09263 0.08643 1.19371 D39 -1.08290 -0.00053 -0.00733 0.06982 0.06250 -1.02040 D40 3.12675 0.00292 -0.00681 0.10151 0.09465 -3.06179 Item Value Threshold Converged? Maximum Force 0.010696 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.264335 0.001800 NO RMS Displacement 0.057146 0.001200 NO Predicted change in Energy=-6.926398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912229 0.349691 -0.487318 2 6 0 -1.846014 1.245071 -0.371770 3 6 0 -0.620560 0.818190 0.153320 4 6 0 -0.465984 -0.519699 0.565555 5 6 0 -1.537001 -1.416275 0.440796 6 6 0 -2.756124 -0.980535 -0.081795 7 1 0 0.508001 2.200652 1.367854 8 1 0 -3.864000 0.684581 -0.895439 9 1 0 -1.970145 2.279328 -0.691394 10 6 0 0.506809 1.805104 0.322760 11 6 0 0.851119 -0.958535 1.094314 12 1 0 -1.414579 -2.453285 0.747436 13 1 0 -3.587208 -1.677730 -0.178776 14 1 0 0.928081 -2.051074 1.198560 15 8 0 1.838508 1.293673 0.125872 16 8 0 1.767857 -0.833134 -1.391230 17 16 0 2.132724 -0.340760 -0.070681 18 1 0 0.416137 2.673519 -0.371128 19 1 0 1.056183 -0.531381 2.092705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397094 0.000000 3 C 2.425213 1.399888 0.000000 4 C 2.801516 2.428472 1.408467 0.000000 5 C 2.423073 2.799735 2.432148 1.402316 0.000000 6 C 1.399400 2.421923 2.802022 2.424081 1.396149 7 H 4.308792 3.079093 2.158690 2.998773 4.257186 8 H 1.088385 2.158853 3.411400 3.889898 3.407938 9 H 2.157005 1.089612 2.160983 3.417159 3.889338 10 C 3.803193 2.516304 1.507869 2.531795 3.816854 11 C 4.286701 3.778864 2.491598 1.485572 2.517882 12 H 3.409435 3.888007 3.418477 2.161403 1.088303 13 H 2.158988 3.407605 3.891132 3.411319 2.157678 14 H 4.832581 4.585424 3.423959 2.165461 2.655900 15 O 4.882274 3.718294 2.504765 2.965186 4.340168 16 O 4.911145 4.291655 3.288927 2.986185 3.823410 17 S 5.108998 4.293702 2.995649 2.681437 3.858138 18 H 4.060997 2.675405 2.189071 3.442697 4.604388 19 H 4.814675 4.201448 2.897244 2.156227 3.199444 6 7 8 9 10 6 C 0.000000 7 H 4.782880 0.000000 8 H 2.159170 5.151248 0.000000 9 H 3.408238 3.223026 2.484259 0.000000 10 C 4.309313 1.117443 4.673709 2.718216 0.000000 11 C 3.794195 3.189517 5.375062 4.651026 2.889904 12 H 2.157859 5.073495 4.306379 4.977601 4.691050 13 H 1.089122 5.848473 2.484095 4.305343 5.398393 14 H 4.044593 4.275781 5.901922 5.542926 3.976758 15 O 5.130866 2.033563 5.825175 4.018118 1.440051 16 O 4.711980 4.289946 5.853810 4.914250 3.389440 17 S 4.930545 3.341839 6.139402 4.907513 2.720869 18 H 4.847583 1.804467 4.748721 2.439733 1.115280 19 H 4.411788 2.879221 5.883516 4.980959 2.982226 11 12 13 14 15 11 C 0.000000 12 H 2.736419 0.000000 13 H 4.672980 2.485894 0.000000 14 H 1.100196 2.419368 4.735428 0.000000 15 O 2.642964 5.000861 6.193580 3.628619 0.000000 16 O 2.652181 4.162533 5.555188 2.982552 2.613408 17 S 1.838851 4.208971 5.875100 2.446898 1.672295 18 H 3.940628 5.557592 5.915838 5.004777 2.043067 19 H 1.105123 3.407070 5.294792 1.767872 2.794868 16 17 18 19 16 O 0.000000 17 S 1.455819 0.000000 18 H 3.894146 3.481784 0.000000 19 H 3.568661 2.423947 4.092862 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 -2.931229 0.460414 -0.451528 2 6 0 -1.836431 1.311618 -0.282004 3 6 0 -0.620765 0.809787 0.197588 4 6 0 -0.505031 -0.558881 0.509249 5 6 0 -1.604742 -1.410453 0.330502 6 6 0 -2.813779 -0.900170 -0.146017 7 1 0 0.560698 2.063927 1.498057 8 1 0 -3.875294 0.853526 -0.824067 9 1 0 -1.930540 2.369881 -0.523828 10 6 0 0.538480 1.746394 0.426909 11 6 0 0.801889 -1.075722 0.990666 12 1 0 -1.512532 -2.470454 0.559195 13 1 0 -3.667177 -1.562425 -0.284998 14 1 0 0.845254 -2.174817 1.013933 15 8 0 1.851750 1.210010 0.179199 16 8 0 1.701712 -0.796496 -1.488531 17 16 0 2.092721 -0.413871 -0.139413 18 1 0 0.469518 2.665786 -0.200635 19 1 0 1.028483 -0.729536 2.015413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9635993 0.7971937 0.6683244 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 344.9781111075 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.016456 -0.001889 0.007278 Ang= -2.07 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) = -0.765749578959E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 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 0.000185386 0.000061371 0.000286161 2 6 -0.000698767 0.000532430 -0.000640759 3 6 0.005597687 0.002811359 0.001632318 4 6 0.000546355 -0.000072926 0.001004250 5 6 -0.000334135 -0.000341018 -0.000030512 6 6 -0.000149056 0.000215858 -0.000115050 7 1 0.001033374 -0.001305201 -0.002455932 8 1 0.000166830 0.000183475 -0.000105879 9 1 -0.000133556 -0.000229405 -0.000359491 10 6 -0.003494466 0.002864598 0.002621206 11 6 -0.000158960 0.001253422 -0.000871588 12 1 -0.000253657 -0.000038301 -0.000117764 13 1 0.000122608 -0.000130719 0.000082019 14 1 0.000278618 -0.001281868 -0.000041530 15 8 -0.007990380 0.002089844 -0.000670742 16 8 0.000112500 -0.000516773 -0.002958933 17 16 0.002969819 -0.001314461 0.001997791 18 1 0.002709608 -0.004518851 0.000268173 19 1 -0.000509805 -0.000262833 0.000476262 ------------------------------------------------------------------- Cartesian Forces: Max 0.007990380 RMS 0.001901132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016152525 RMS 0.003922080 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 11 DE= -1.59D-04 DEPred=-6.93D-04 R= 2.29D-01 Trust test= 2.29D-01 RLast= 3.51D-01 DXMaxT set to 1.06D-01 ITU= 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00932 0.01544 0.01682 0.01854 Eigenvalues --- 0.02040 0.02050 0.02089 0.02115 0.02129 Eigenvalues --- 0.02169 0.05492 0.06361 0.07491 0.08843 Eigenvalues --- 0.09338 0.10429 0.15733 0.16000 0.16000 Eigenvalues --- 0.16000 0.16081 0.16483 0.18975 0.21701 Eigenvalues --- 0.22009 0.22570 0.23825 0.24565 0.25311 Eigenvalues --- 0.31985 0.33485 0.33502 0.34406 0.34578 Eigenvalues --- 0.34816 0.34841 0.34937 0.35000 0.35714 Eigenvalues --- 0.37858 0.40932 0.41250 0.43071 0.44329 Eigenvalues --- 0.46265 0.46841 0.60440 0.91681 1.27865 Eigenvalues --- 10.70855 RFO step: Lambda=-4.80770678D-04 EMin= 5.55818933D-03 Quartic linear search produced a step of -0.42188. Iteration 1 RMS(Cart)= 0.03511438 RMS(Int)= 0.00110219 Iteration 2 RMS(Cart)= 0.00126597 RMS(Int)= 0.00007616 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00007615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64012 0.00066 -0.00320 0.00285 -0.00034 2.63979 R2 2.64448 0.00160 0.00209 -0.00319 -0.00106 2.64342 R3 2.05675 -0.00005 -0.00007 0.00000 -0.00007 2.05668 R4 2.64540 0.00040 0.00273 -0.00202 0.00068 2.64608 R5 2.05907 -0.00010 -0.00006 -0.00016 -0.00022 2.05885 R6 2.66162 -0.00218 0.00156 0.00033 0.00185 2.66347 R7 2.84946 -0.00170 -0.00726 -0.00125 -0.00851 2.84095 R8 2.64999 -0.00042 0.00303 -0.00235 0.00068 2.65067 R9 2.80732 -0.00542 -0.00012 0.00351 0.00338 2.81071 R10 2.63834 0.00057 -0.00263 0.00316 0.00057 2.63890 R11 2.05659 -0.00003 0.00008 -0.00012 -0.00004 2.05655 R12 2.05814 -0.00002 0.00020 -0.00028 -0.00008 2.05806 R13 2.11166 -0.00276 -0.00822 0.00389 -0.00433 2.10734 R14 2.10757 -0.00391 -0.00700 0.00329 -0.00371 2.10386 R15 2.07907 0.00129 0.00025 0.00198 0.00223 2.08130 R16 3.47492 -0.00230 0.01553 -0.01203 0.00349 3.47842 R17 2.08838 0.00023 -0.00107 0.00172 0.00065 2.08903 R18 3.16018 0.00337 -0.01050 0.01403 0.00353 3.16371 R19 2.75110 0.00283 0.00155 -0.00025 0.00130 2.75240 A1 2.09452 0.00088 -0.00027 -0.00003 -0.00028 2.09424 A2 2.09577 -0.00069 0.00120 -0.00222 -0.00102 2.09475 A3 2.09289 -0.00019 -0.00096 0.00225 0.00129 2.09418 A4 2.09863 -0.00144 0.00056 -0.00045 0.00004 2.09866 A5 2.09108 0.00045 0.00148 -0.00287 -0.00136 2.08972 A6 2.09348 0.00099 -0.00204 0.00333 0.00132 2.09479 A7 2.08922 -0.00036 0.00018 0.00091 0.00124 2.09047 A8 2.09100 0.00506 0.00470 -0.00817 -0.00314 2.08786 A9 2.10223 -0.00466 -0.00473 0.00670 0.00231 2.10454 A10 2.09146 0.00338 -0.00217 -0.00051 -0.00274 2.08872 A11 2.07381 -0.01492 0.00188 0.00635 0.00830 2.08212 A12 2.11758 0.01152 -0.00036 -0.00498 -0.00526 2.11232 A13 2.09516 -0.00269 0.00106 0.00042 0.00146 2.09663 A14 2.09236 0.00163 -0.00173 0.00231 0.00059 2.09295 A15 2.09565 0.00106 0.00067 -0.00272 -0.00205 2.09360 A16 2.09734 0.00023 0.00056 -0.00030 0.00029 2.09763 A17 2.09160 0.00008 -0.00133 0.00222 0.00088 2.09248 A18 2.09424 -0.00032 0.00076 -0.00192 -0.00117 2.09306 A19 1.91513 0.00179 0.00885 0.00713 0.01597 1.93110 A20 1.95944 0.00180 0.00200 0.00744 0.00943 1.96887 A21 1.88215 0.00094 0.01560 -0.00400 0.01159 1.89374 A22 1.97044 0.00792 0.00421 -0.01039 -0.00616 1.96427 A23 1.86835 -0.01615 -0.00117 0.01732 0.01614 1.88450 A24 1.95184 0.00050 0.00268 -0.00675 -0.00410 1.94775 A25 1.92292 0.00611 0.00054 -0.00711 -0.00654 1.91638 A26 1.86006 -0.00190 0.00016 -0.00142 -0.00126 1.85880 A27 1.88933 0.00389 -0.00697 0.00872 0.00174 1.89108 A28 1.70244 -0.01568 0.00420 0.00526 0.00945 1.71190 A29 1.86124 0.00270 0.00013 0.00637 0.00650 1.86774 A30 1.97477 -0.00029 0.01082 -0.01331 -0.00251 1.97226 D1 -0.00388 -0.00035 -0.00607 0.00526 -0.00078 -0.00466 D2 3.13827 -0.00044 -0.00789 0.00133 -0.00647 3.13180 D3 3.14101 -0.00006 -0.00175 0.00376 0.00199 -3.14019 D4 -0.00003 -0.00015 -0.00356 -0.00017 -0.00369 -0.00372 D5 0.00179 -0.00005 -0.00011 -0.00105 -0.00118 0.00060 D6 -3.13505 0.00024 0.00113 -0.00134 -0.00022 -3.13526 D7 3.14009 -0.00034 -0.00440 0.00044 -0.00396 3.13613 D8 0.00326 -0.00005 -0.00317 0.00015 -0.00300 0.00026 D9 -0.00003 0.00043 0.00791 -0.00369 0.00421 0.00418 D10 -3.10079 -0.00058 -0.02171 0.01180 -0.00969 -3.11048 D11 3.14100 0.00052 0.00971 0.00025 0.00991 -3.13227 D12 0.04025 -0.00049 -0.01991 0.01573 -0.00400 0.03625 D13 0.00602 -0.00010 -0.00360 -0.00207 -0.00568 0.00033 D14 3.12026 -0.00086 -0.01961 0.03340 0.01382 3.13407 D15 3.10651 0.00115 0.02605 -0.01801 0.00823 3.11474 D16 -0.06244 0.00039 0.01004 0.01746 0.02773 -0.03471 D17 1.66399 0.00110 0.06624 -0.05120 0.01503 1.67902 D18 -0.42870 -0.00247 0.03850 -0.05584 -0.01736 -0.44606 D19 -1.43646 -0.00003 0.03648 -0.03546 0.00104 -1.43542 D20 2.75403 -0.00360 0.00874 -0.04009 -0.03135 2.72268 D21 -0.00812 -0.00029 -0.00252 0.00626 0.00375 -0.00437 D22 3.12820 -0.00036 -0.00189 0.00742 0.00549 3.13370 D23 -3.12165 0.00092 0.01381 -0.03031 -0.01632 -3.13797 D24 0.01466 0.00085 0.01445 -0.02915 -0.01457 0.00009 D25 -2.94232 0.00236 -0.01536 0.01690 0.00153 -2.94078 D26 -0.82335 0.00385 -0.01288 0.01343 0.00052 -0.82283 D27 1.24325 -0.00116 -0.02057 0.03099 0.01040 1.25365 D28 0.17150 0.00144 -0.03168 0.05301 0.02135 0.19285 D29 2.29047 0.00294 -0.02921 0.04953 0.02033 2.31080 D30 -1.92612 -0.00208 -0.03690 0.06709 0.03022 -1.89590 D31 0.00423 0.00036 0.00441 -0.00471 -0.00031 0.00392 D32 3.14105 0.00007 0.00316 -0.00441 -0.00126 3.13979 D33 -3.13208 0.00043 0.00377 -0.00589 -0.00206 -3.13415 D34 0.00474 0.00014 0.00253 -0.00559 -0.00302 0.00172 D35 1.08641 -0.00908 -0.02764 -0.04460 -0.07222 1.01419 D36 -0.95497 -0.00327 -0.04120 -0.03418 -0.07537 -1.03034 D37 -3.04809 -0.00598 -0.02290 -0.05058 -0.07348 -3.12157 D38 1.19371 -0.00017 -0.03646 -0.04016 -0.07663 1.11708 D39 -1.02040 -0.00269 -0.02637 -0.05120 -0.07758 -1.09797 D40 -3.06179 0.00312 -0.03993 -0.04078 -0.08072 3.14067 Item Value Threshold Converged? Maximum Force 0.016153 0.000450 NO RMS Force 0.003922 0.000300 NO Maximum Displacement 0.230862 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy=-4.556223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925804 0.356301 -0.471815 2 6 0 -1.861743 1.253920 -0.355933 3 6 0 -0.631250 0.826548 0.157805 4 6 0 -0.466504 -0.515967 0.554107 5 6 0 -1.537566 -1.413126 0.429899 6 6 0 -2.762381 -0.976295 -0.079097 7 1 0 0.526516 2.208125 1.356396 8 1 0 -3.880228 0.692087 -0.872842 9 1 0 -1.990887 2.288651 -0.671616 10 6 0 0.492000 1.813474 0.313981 11 6 0 0.847998 -0.960754 1.089359 12 1 0 -1.412464 -2.452338 0.727801 13 1 0 -3.591248 -1.676113 -0.175675 14 1 0 0.920689 -2.056488 1.173705 15 8 0 1.808172 1.298999 0.074790 16 8 0 1.890024 -0.885459 -1.357476 17 16 0 2.161639 -0.333589 -0.037222 18 1 0 0.410696 2.674379 -0.387232 19 1 0 1.033915 -0.554955 2.100704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396915 0.000000 3 C 2.425393 1.400245 0.000000 4 C 2.803840 2.430506 1.409447 0.000000 5 C 2.423048 2.799242 2.431374 1.402674 0.000000 6 C 1.398838 2.421083 2.801443 2.425675 1.396448 7 H 4.323207 3.089718 2.164670 3.008393 4.269928 8 H 1.088348 2.158039 3.411184 3.892183 3.408390 9 H 2.155914 1.089497 2.162013 3.419360 3.888700 10 C 3.797658 2.510377 1.503364 2.530352 3.813597 11 C 4.291093 3.786337 2.500083 1.487362 2.516037 12 H 3.408479 3.887502 3.418520 2.162069 1.088282 13 H 2.158986 3.407165 3.890515 3.412117 2.157195 14 H 4.829575 4.586995 3.428186 2.163657 2.647675 15 O 4.857776 3.695380 2.486138 2.949237 4.321538 16 O 5.051591 4.433485 3.403509 3.056780 3.901477 17 S 5.152368 4.336977 3.030542 2.700013 3.881717 18 H 4.063603 2.680049 2.190251 3.440044 4.601209 19 H 4.809117 4.206177 2.907951 2.155166 3.184425 6 7 8 9 10 6 C 0.000000 7 H 4.797709 0.000000 8 H 2.159424 5.165972 0.000000 9 H 3.406781 3.233673 2.481757 0.000000 10 C 4.304452 1.115154 4.667166 2.713286 0.000000 11 C 3.794781 3.196319 5.379428 4.660358 2.902462 12 H 2.156864 5.086717 4.305732 4.976939 4.689923 13 H 1.089079 5.864344 2.485543 4.304238 5.393504 14 H 4.037491 4.286685 5.898460 5.546415 3.987418 15 O 5.107896 2.027724 5.798642 3.996172 1.433251 16 O 4.825700 4.335265 6.001611 5.060322 3.468787 17 S 4.965964 3.328079 6.185017 4.951977 2.742430 18 H 4.846729 1.808604 4.751560 2.448931 1.113314 19 H 4.397831 2.906210 5.877575 4.992122 3.015875 11 12 13 14 15 11 C 0.000000 12 H 2.732258 0.000000 13 H 4.671076 2.483122 0.000000 14 H 1.101377 2.408138 4.724731 0.000000 15 O 2.656646 4.987128 6.169908 3.640678 0.000000 16 O 2.660543 4.208315 5.662696 2.952591 2.613416 17 S 1.840700 4.224757 5.909082 2.444316 1.674165 18 H 3.947879 5.554317 5.914988 5.007766 2.014466 19 H 1.105466 3.386694 5.275512 1.768262 2.853234 16 17 18 19 16 O 0.000000 17 S 1.456505 0.000000 18 H 3.975202 3.498025 0.000000 19 H 3.577871 2.427239 4.123933 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 -2.956639 0.428057 -0.454855 2 6 0 -1.875944 1.295887 -0.280669 3 6 0 -0.651248 0.810771 0.194168 4 6 0 -0.509259 -0.559508 0.492017 5 6 0 -1.596982 -1.426156 0.309598 6 6 0 -2.815808 -0.932050 -0.159860 7 1 0 0.536556 2.081632 1.482513 8 1 0 -3.906500 0.808803 -0.825394 9 1 0 -1.987591 2.352794 -0.520432 10 6 0 0.490423 1.763708 0.414634 11 6 0 0.799206 -1.065038 0.986592 12 1 0 -1.489533 -2.486179 0.531326 13 1 0 -3.657670 -1.608208 -0.301883 14 1 0 0.852314 -2.165123 0.991549 15 8 0 1.795988 1.244391 0.131763 16 8 0 1.831986 -0.832431 -1.454258 17 16 0 2.119222 -0.381945 -0.099280 18 1 0 0.421801 2.674161 -0.222418 19 1 0 0.996784 -0.736460 2.023441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9654154 0.7867677 0.6564869 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 344.2673095247 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.004682 0.004984 -0.007272 Ang= 1.14 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) = -0.769613917896E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9978 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 0.000062110 0.000276695 0.000039912 2 6 -0.000620862 -0.000038580 -0.000831433 3 6 0.003567001 0.001031515 0.000984043 4 6 0.000967051 0.000681493 0.001862460 5 6 -0.000379864 -0.000173494 -0.000235164 6 6 0.000168043 -0.000233688 -0.000047192 7 1 -0.000196145 -0.000972308 -0.001675950 8 1 0.000019730 0.000119067 0.000010504 9 1 -0.000053628 -0.000063610 -0.000038216 10 6 -0.001936137 0.001593292 0.001295605 11 6 -0.000587390 0.001940571 -0.001946501 12 1 -0.000117612 -0.000100441 -0.000158046 13 1 0.000027533 -0.000107447 0.000090236 14 1 0.000364593 -0.001008727 -0.000008771 15 8 -0.000525967 -0.000446379 0.000124167 16 8 -0.000389317 -0.000179785 -0.001010158 17 16 -0.000239713 0.000186391 0.001299693 18 1 0.000207668 -0.002406730 0.000282342 19 1 -0.000337094 -0.000097838 -0.000037530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567001 RMS 0.000950690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002620474 RMS 0.000693430 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 10 11 12 DE= -3.86D-04 DEPred=-4.56D-04 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.7838D-01 6.0958D-01 Trust test= 8.48D-01 RLast= 2.03D-01 DXMaxT set to 1.78D-01 ITU= 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00943 0.01573 0.01715 0.02030 Eigenvalues --- 0.02047 0.02088 0.02113 0.02128 0.02161 Eigenvalues --- 0.02393 0.05418 0.06454 0.07291 0.08704 Eigenvalues --- 0.09372 0.10450 0.15742 0.15861 0.16000 Eigenvalues --- 0.16000 0.16001 0.17076 0.18908 0.21408 Eigenvalues --- 0.22005 0.22611 0.23847 0.24613 0.25573 Eigenvalues --- 0.33098 0.33497 0.33573 0.34487 0.34810 Eigenvalues --- 0.34821 0.34922 0.34954 0.35002 0.37141 Eigenvalues --- 0.37639 0.40927 0.41137 0.43321 0.44386 Eigenvalues --- 0.46264 0.46844 0.58737 0.91454 1.26507 Eigenvalues --- 10.45285 RFO step: Lambda=-1.96995683D-04 EMin= 5.56596294D-03 Quartic linear search produced a step of -0.05794. Iteration 1 RMS(Cart)= 0.01898304 RMS(Int)= 0.00026348 Iteration 2 RMS(Cart)= 0.00027374 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63979 -0.00014 0.00002 -0.00026 -0.00025 2.63954 R2 2.64342 0.00028 0.00006 -0.00074 -0.00068 2.64274 R3 2.05668 0.00002 0.00000 0.00001 0.00002 2.05670 R4 2.64608 0.00081 -0.00004 0.00170 0.00166 2.64774 R5 2.05885 -0.00004 0.00001 -0.00017 -0.00016 2.05869 R6 2.66347 -0.00086 -0.00011 0.00178 0.00168 2.66515 R7 2.84095 -0.00262 0.00049 -0.00722 -0.00672 2.83422 R8 2.65067 0.00047 -0.00004 0.00101 0.00098 2.65165 R9 2.81071 -0.00220 -0.00020 -0.00138 -0.00157 2.80914 R10 2.63890 -0.00019 -0.00003 -0.00002 -0.00006 2.63885 R11 2.05655 0.00004 0.00000 0.00002 0.00003 2.05658 R12 2.05806 0.00004 0.00000 0.00002 0.00003 2.05809 R13 2.10734 -0.00192 0.00025 -0.00464 -0.00439 2.10295 R14 2.10386 -0.00205 0.00022 -0.00447 -0.00426 2.09960 R15 2.08130 0.00103 -0.00013 0.00316 0.00304 2.08434 R16 3.47842 -0.00123 -0.00020 -0.00489 -0.00509 3.47333 R17 2.08903 -0.00013 -0.00004 0.00006 0.00002 2.08905 R18 3.16371 -0.00032 -0.00020 0.00107 0.00087 3.16458 R19 2.75240 0.00106 -0.00008 0.00123 0.00116 2.75355 A1 2.09424 0.00002 0.00002 -0.00026 -0.00025 2.09399 A2 2.09475 -0.00013 0.00006 -0.00099 -0.00093 2.09382 A3 2.09418 0.00011 -0.00007 0.00124 0.00116 2.09535 A4 2.09866 0.00005 0.00000 0.00140 0.00139 2.10006 A5 2.08972 -0.00010 0.00008 -0.00177 -0.00169 2.08803 A6 2.09479 0.00005 -0.00008 0.00038 0.00031 2.09510 A7 2.09047 -0.00030 -0.00007 -0.00129 -0.00136 2.08911 A8 2.08786 0.00001 0.00018 -0.00655 -0.00637 2.08148 A9 2.10454 0.00030 -0.00013 0.00801 0.00787 2.11241 A10 2.08872 0.00041 0.00016 -0.00102 -0.00088 2.08785 A11 2.08212 -0.00138 -0.00048 0.00540 0.00488 2.08700 A12 2.11232 0.00096 0.00030 -0.00449 -0.00422 2.10810 A13 2.09663 -0.00013 -0.00008 0.00144 0.00136 2.09799 A14 2.09295 0.00024 -0.00003 0.00073 0.00069 2.09364 A15 2.09360 -0.00011 0.00012 -0.00218 -0.00207 2.09153 A16 2.09763 -0.00006 -0.00002 -0.00030 -0.00032 2.09731 A17 2.09248 0.00016 -0.00005 0.00125 0.00120 2.09368 A18 2.09306 -0.00010 0.00007 -0.00097 -0.00090 2.09216 A19 1.93110 -0.00011 -0.00093 0.00334 0.00242 1.93352 A20 1.96887 -0.00086 -0.00055 -0.00304 -0.00358 1.96530 A21 1.89374 0.00094 -0.00067 0.00585 0.00520 1.89893 A22 1.96427 0.00081 0.00036 -0.00111 -0.00075 1.96352 A23 1.88450 -0.00182 -0.00094 0.00553 0.00459 1.88908 A24 1.94775 0.00017 0.00024 -0.00311 -0.00288 1.94487 A25 1.91638 0.00050 0.00038 -0.00495 -0.00457 1.91181 A26 1.85880 -0.00021 0.00007 -0.00069 -0.00061 1.85819 A27 1.89108 0.00061 -0.00010 0.00433 0.00423 1.89530 A28 1.71190 -0.00174 -0.00055 -0.00549 -0.00604 1.70585 A29 1.86774 -0.00005 -0.00038 0.00136 0.00098 1.86872 A30 1.97226 0.00012 0.00015 -0.00501 -0.00487 1.96739 D1 -0.00466 -0.00019 0.00005 -0.00529 -0.00524 -0.00990 D2 3.13180 -0.00008 0.00037 -0.00334 -0.00296 3.12884 D3 -3.14019 -0.00011 -0.00012 -0.00243 -0.00254 3.14046 D4 -0.00372 -0.00001 0.00021 -0.00048 -0.00027 -0.00399 D5 0.00060 -0.00001 0.00007 -0.00048 -0.00041 0.00020 D6 -3.13526 0.00010 0.00001 0.00295 0.00296 -3.13230 D7 3.13613 -0.00009 0.00023 -0.00334 -0.00311 3.13302 D8 0.00026 0.00002 0.00017 0.00009 0.00026 0.00052 D9 0.00418 0.00025 -0.00024 0.00784 0.00759 0.01177 D10 -3.11048 -0.00007 0.00056 0.00022 0.00079 -3.10969 D11 -3.13227 0.00015 -0.00057 0.00589 0.00531 -3.12696 D12 0.03625 -0.00017 0.00023 -0.00173 -0.00148 0.03477 D13 0.00033 -0.00011 0.00033 -0.00466 -0.00433 -0.00400 D14 3.13407 -0.00075 -0.00080 -0.01886 -0.01970 3.11437 D15 3.11474 0.00020 -0.00048 0.00281 0.00236 3.11710 D16 -0.03471 -0.00043 -0.00161 -0.01139 -0.01301 -0.04772 D17 1.67902 -0.00004 -0.00087 -0.02543 -0.02631 1.65272 D18 -0.44606 -0.00057 0.00101 -0.03328 -0.03227 -0.47833 D19 -1.43542 -0.00036 -0.00006 -0.03297 -0.03305 -1.46847 D20 2.72268 -0.00089 0.00182 -0.04082 -0.03900 2.68368 D21 -0.00437 -0.00008 -0.00022 -0.00105 -0.00126 -0.00563 D22 3.13370 -0.00022 -0.00032 -0.00537 -0.00567 3.12802 D23 -3.13797 0.00057 0.00095 0.01335 0.01426 -3.12371 D24 0.00009 0.00044 0.00084 0.00904 0.00985 0.00994 D25 -2.94078 0.00074 -0.00009 0.02221 0.02213 -2.91865 D26 -0.82283 0.00063 -0.00003 0.01908 0.01906 -0.80377 D27 1.25365 0.00033 -0.00060 0.02605 0.02545 1.27910 D28 0.19285 0.00009 -0.00124 0.00783 0.00659 0.19944 D29 2.31080 -0.00002 -0.00118 0.00470 0.00352 2.31432 D30 -1.89590 -0.00032 -0.00175 0.01167 0.00991 -1.88599 D31 0.00392 0.00015 0.00002 0.00364 0.00364 0.00757 D32 3.13979 0.00004 0.00007 0.00021 0.00029 3.14007 D33 -3.13415 0.00028 0.00012 0.00795 0.00805 -3.12609 D34 0.00172 0.00017 0.00018 0.00452 0.00469 0.00641 D35 1.01419 -0.00053 0.00418 0.00001 0.00420 1.01839 D36 -1.03034 0.00008 0.00437 0.00734 0.01172 -1.01863 D37 -3.12157 -0.00039 0.00426 -0.00089 0.00337 -3.11821 D38 1.11708 0.00022 0.00444 0.00644 0.01088 1.12796 D39 -1.09797 -0.00003 0.00450 -0.00198 0.00251 -1.09546 D40 3.14067 0.00059 0.00468 0.00536 0.01003 -3.13248 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.075776 0.001800 NO RMS Displacement 0.018960 0.001200 NO Predicted change in Energy=-1.003871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922939 0.356640 -0.470255 2 6 0 -1.857285 1.252526 -0.357229 3 6 0 -0.628365 0.827813 0.164808 4 6 0 -0.465404 -0.514995 0.564007 5 6 0 -1.537995 -1.410964 0.438559 6 6 0 -2.762074 -0.974332 -0.072294 7 1 0 0.501914 2.245163 1.342021 8 1 0 -3.875322 0.693053 -0.875611 9 1 0 -1.985082 2.285139 -0.680027 10 6 0 0.486831 1.819542 0.313910 11 6 0 0.850015 -0.971112 1.084970 12 1 0 -1.414337 -2.451319 0.733104 13 1 0 -3.590508 -1.674719 -0.168632 14 1 0 0.920431 -2.069945 1.149605 15 8 0 1.815398 1.295715 0.114889 16 8 0 1.878225 -0.853350 -1.365064 17 16 0 2.163167 -0.335700 -0.033132 18 1 0 0.417845 2.652911 -0.417660 19 1 0 1.037058 -0.584666 2.103671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396784 0.000000 3 C 2.427011 1.401125 0.000000 4 C 2.805160 2.431078 1.410337 0.000000 5 C 2.422486 2.798107 2.431972 1.403192 0.000000 6 C 1.398477 2.420481 2.802973 2.427047 1.396419 7 H 4.310508 3.072230 2.161537 3.026463 4.283075 8 H 1.088357 2.157361 3.412238 3.893510 3.408376 9 H 2.154690 1.089413 2.162921 3.420204 3.887454 10 C 3.792299 2.503361 1.499807 2.533647 3.814659 11 C 4.291484 3.788664 2.503684 1.486530 2.512749 12 H 3.407138 3.886322 3.419564 2.162965 1.088296 13 H 2.159409 3.407110 3.892061 3.412916 2.156631 14 H 4.825325 4.585311 3.430102 2.163639 2.642670 15 O 4.865809 3.703156 2.488654 2.946598 4.321587 16 O 5.031495 4.405052 3.383756 3.054243 3.903146 17 S 5.151591 4.334921 3.030774 2.701501 3.882947 18 H 4.054191 2.672255 2.182844 3.432118 4.590588 19 H 4.815883 4.220015 2.920260 2.152397 3.175888 6 7 8 9 10 6 C 0.000000 7 H 4.797817 0.000000 8 H 2.159818 5.146565 0.000000 9 H 3.405468 3.205530 2.479114 0.000000 10 C 4.302356 1.112831 4.659649 2.704634 0.000000 11 C 3.792948 3.245253 5.379789 4.664349 2.917907 12 H 2.155586 5.108790 4.304821 4.975613 4.693657 13 H 1.089095 5.864765 2.487425 4.303417 5.391420 14 H 4.031656 4.339624 5.893633 5.545838 4.001813 15 O 5.112866 2.032865 5.807632 4.006806 1.441906 16 O 4.818533 4.338585 5.977812 5.024394 3.449533 17 S 4.966626 3.363281 6.183159 4.949266 2.752382 18 H 4.836120 1.808259 4.741524 2.445025 1.111062 19 H 4.395459 2.978996 5.885590 5.011794 3.047328 11 12 13 14 15 11 C 0.000000 12 H 2.728024 0.000000 13 H 4.667422 2.480313 0.000000 14 H 1.102983 2.402096 4.716198 0.000000 15 O 2.647928 4.985343 6.174762 3.633080 0.000000 16 O 2.659652 4.218623 5.658016 2.953139 2.610113 17 S 1.838006 4.226286 5.908985 2.439439 1.674626 18 H 3.946924 5.543854 5.904007 5.001428 2.019590 19 H 1.105477 3.372267 5.269340 1.769153 2.845505 16 17 18 19 16 O 0.000000 17 S 1.457118 0.000000 18 H 3.914607 3.482213 0.000000 19 H 3.579368 2.428175 4.149993 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 -2.954086 0.432869 -0.452957 2 6 0 -1.870157 1.296838 -0.280729 3 6 0 -0.647092 0.810355 0.199475 4 6 0 -0.508759 -0.561498 0.496010 5 6 0 -1.599693 -1.424483 0.311438 6 6 0 -2.817617 -0.927050 -0.156757 7 1 0 0.517731 2.113268 1.471421 8 1 0 -3.901790 0.817189 -0.825348 9 1 0 -1.979102 2.353019 -0.524516 10 6 0 0.488479 1.766213 0.414497 11 6 0 0.800153 -1.080895 0.972190 12 1 0 -1.495196 -2.486187 0.526502 13 1 0 -3.660383 -1.601979 -0.299388 14 1 0 0.848983 -2.182646 0.953994 15 8 0 1.805208 1.232972 0.167572 16 8 0 1.816961 -0.800040 -1.469320 17 16 0 2.119528 -0.389243 -0.104441 18 1 0 0.432098 2.653215 -0.252217 19 1 0 1.000495 -0.775543 2.015599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9655610 0.7869440 0.6574755 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 344.2978173841 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003655 -0.000398 0.000714 Ang= -0.43 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) = -0.770531045894E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9978 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 0.000124996 0.000481256 -0.000165318 2 6 -0.000734782 -0.000244363 -0.000153135 3 6 0.001694534 -0.001079366 0.000725067 4 6 0.000331422 0.000956550 0.000194249 5 6 -0.000396136 0.000041119 -0.000281200 6 6 0.000274144 -0.000471688 0.000051323 7 1 0.000617737 -0.000903131 -0.001021824 8 1 -0.000032369 0.000032978 0.000032525 9 1 0.000036446 0.000024666 -0.000022010 10 6 0.003484347 -0.000930556 -0.000039682 11 6 -0.000555182 0.000802556 -0.000926943 12 1 -0.000030502 -0.000032421 0.000060065 13 1 -0.000048224 -0.000015057 0.000111906 14 1 0.000090541 -0.000501070 0.000169665 15 8 -0.004034121 0.001592717 0.001187206 16 8 -0.000107318 -0.000375209 -0.000853983 17 16 -0.001266224 0.001938256 0.001004562 18 1 0.000524045 -0.001350582 -0.000038588 19 1 0.000026645 0.000033345 -0.000033884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034121 RMS 0.000973420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014871792 RMS 0.003559427 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.17D-05 DEPred=-1.00D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 3.0000D-01 2.6879D-01 Trust test= 9.14D-01 RLast= 8.96D-02 DXMaxT set to 2.69D-01 ITU= 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00594 0.00928 0.01576 0.01715 0.02028 Eigenvalues --- 0.02048 0.02089 0.02114 0.02129 0.02170 Eigenvalues --- 0.02468 0.05439 0.06238 0.06736 0.08906 Eigenvalues --- 0.09493 0.10543 0.15496 0.15766 0.15999 Eigenvalues --- 0.16000 0.16001 0.17257 0.18868 0.21985 Eigenvalues --- 0.22148 0.22780 0.23797 0.24681 0.25585 Eigenvalues --- 0.32481 0.33135 0.33501 0.34138 0.34813 Eigenvalues --- 0.34830 0.34936 0.34999 0.35298 0.36206 Eigenvalues --- 0.37113 0.40916 0.41354 0.43131 0.44396 Eigenvalues --- 0.46260 0.46854 0.59797 0.90957 1.08583 Eigenvalues --- 14.77459 RFO step: Lambda=-1.19859648D-04 EMin= 5.93697126D-03 Quartic linear search produced a step of -0.10064. Iteration 1 RMS(Cart)= 0.00952665 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00007213 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63954 0.00078 0.00003 0.00005 0.00007 2.63961 R2 2.64274 0.00181 0.00007 -0.00005 0.00002 2.64276 R3 2.05670 0.00003 0.00000 0.00005 0.00004 2.05674 R4 2.64774 0.00011 -0.00017 0.00184 0.00167 2.64941 R5 2.05869 0.00003 0.00002 -0.00007 -0.00006 2.05863 R6 2.66515 -0.00605 -0.00017 -0.00057 -0.00074 2.66441 R7 2.83422 0.00122 0.00068 -0.00180 -0.00113 2.83310 R8 2.65165 -0.00070 -0.00010 0.00045 0.00035 2.65200 R9 2.80914 -0.00605 0.00016 -0.00202 -0.00186 2.80727 R10 2.63885 0.00024 0.00001 -0.00008 -0.00007 2.63878 R11 2.05658 0.00004 0.00000 0.00001 0.00000 2.05658 R12 2.05809 0.00004 0.00000 0.00003 0.00002 2.05812 R13 2.10295 -0.00128 0.00044 -0.00364 -0.00320 2.09975 R14 2.09960 -0.00102 0.00043 -0.00254 -0.00211 2.09749 R15 2.08434 0.00051 -0.00031 0.00305 0.00274 2.08708 R16 3.47333 -0.00359 0.00051 -0.00442 -0.00390 3.46942 R17 2.08905 -0.00002 0.00000 0.00020 0.00019 2.08924 R18 3.16458 0.00249 -0.00009 0.00152 0.00143 3.16601 R19 2.75355 0.00093 -0.00012 0.00146 0.00134 2.75490 A1 2.09399 0.00032 0.00003 0.00010 0.00012 2.09411 A2 2.09382 -0.00018 0.00009 -0.00089 -0.00079 2.09303 A3 2.09535 -0.00015 -0.00012 0.00080 0.00068 2.09603 A4 2.10006 -0.00146 -0.00014 0.00104 0.00090 2.10095 A5 2.08803 0.00076 0.00017 -0.00128 -0.00111 2.08692 A6 2.09510 0.00070 -0.00003 0.00024 0.00021 2.09531 A7 2.08911 0.00016 0.00014 -0.00215 -0.00201 2.08710 A8 2.08148 0.00672 0.00064 -0.00270 -0.00206 2.07942 A9 2.11241 -0.00685 -0.00079 0.00481 0.00402 2.11643 A10 2.08785 0.00372 0.00009 0.00148 0.00156 2.08941 A11 2.08700 -0.01468 -0.00049 -0.00191 -0.00240 2.08460 A12 2.10810 0.01094 0.00042 0.00049 0.00092 2.10902 A13 2.09799 -0.00255 -0.00014 0.00001 -0.00012 2.09786 A14 2.09364 0.00130 -0.00007 0.00103 0.00096 2.09460 A15 2.09153 0.00126 0.00021 -0.00105 -0.00084 2.09069 A16 2.09731 -0.00020 0.00003 -0.00049 -0.00046 2.09685 A17 2.09368 0.00013 -0.00012 0.00111 0.00099 2.09467 A18 2.09216 0.00008 0.00009 -0.00061 -0.00052 2.09164 A19 1.93352 0.00079 -0.00024 0.00383 0.00359 1.93711 A20 1.96530 0.00003 0.00036 -0.00404 -0.00368 1.96161 A21 1.89893 0.00054 -0.00052 0.00546 0.00494 1.90388 A22 1.96352 0.00531 0.00008 0.00139 0.00146 1.96499 A23 1.88908 -0.01487 -0.00046 -0.00195 -0.00241 1.88668 A24 1.94487 0.00281 0.00029 -0.00073 -0.00043 1.94443 A25 1.91181 0.00757 0.00046 -0.00153 -0.00107 1.91074 A26 1.85819 -0.00169 0.00006 -0.00178 -0.00171 1.85648 A27 1.89530 0.00132 -0.00043 0.00477 0.00434 1.89965 A28 1.70585 -0.01026 0.00061 -0.00542 -0.00482 1.70104 A29 1.86872 0.00053 -0.00010 0.00284 0.00275 1.87146 A30 1.96739 0.00150 0.00049 -0.00285 -0.00235 1.96504 D1 -0.00990 -0.00037 0.00053 -0.00068 -0.00016 -0.01006 D2 3.12884 -0.00081 0.00030 0.00003 0.00033 3.12917 D3 3.14046 0.00006 0.00026 -0.00193 -0.00167 3.13879 D4 -0.00399 -0.00038 0.00003 -0.00121 -0.00119 -0.00517 D5 0.00020 0.00033 0.00004 -0.00106 -0.00102 -0.00082 D6 -3.13230 0.00030 -0.00030 -0.00279 -0.00309 -3.13539 D7 3.13302 -0.00010 0.00031 0.00018 0.00049 3.13351 D8 0.00052 -0.00013 -0.00003 -0.00155 -0.00158 -0.00106 D9 0.01177 -0.00030 -0.00076 0.00337 0.00260 0.01437 D10 -3.10969 -0.00174 -0.00008 0.00574 0.00565 -3.10404 D11 -3.12696 0.00014 -0.00053 0.00265 0.00212 -3.12484 D12 0.03477 -0.00129 0.00015 0.00502 0.00516 0.03993 D13 -0.00400 0.00102 0.00044 -0.00432 -0.00389 -0.00789 D14 3.11437 0.00024 0.00198 -0.00161 0.00038 3.11475 D15 3.11710 0.00264 -0.00024 -0.00683 -0.00707 3.11002 D16 -0.04772 0.00186 0.00131 -0.00411 -0.00280 -0.05053 D17 1.65272 0.00129 0.00265 -0.01904 -0.01639 1.63632 D18 -0.47833 -0.00001 0.00325 -0.02604 -0.02280 -0.50112 D19 -1.46847 -0.00025 0.00333 -0.01655 -0.01322 -1.48169 D20 2.68368 -0.00155 0.00393 -0.02356 -0.01963 2.66405 D21 -0.00563 -0.00107 0.00013 0.00263 0.00275 -0.00287 D22 3.12802 -0.00059 0.00057 0.00212 0.00270 3.13072 D23 -3.12371 0.00006 -0.00144 -0.00009 -0.00153 -3.12524 D24 0.00994 0.00054 -0.00099 -0.00059 -0.00159 0.00835 D25 -2.91865 0.00343 -0.00223 0.00609 0.00386 -2.91479 D26 -0.80377 0.00615 -0.00192 0.00373 0.00181 -0.80196 D27 1.27910 0.00000 -0.00256 0.00792 0.00536 1.28446 D28 0.19944 0.00254 -0.00066 0.00885 0.00819 0.20763 D29 2.31432 0.00526 -0.00035 0.00649 0.00613 2.32045 D30 -1.88599 -0.00089 -0.00100 0.01068 0.00968 -1.87631 D31 0.00757 0.00039 -0.00037 0.00007 -0.00030 0.00727 D32 3.14007 0.00042 -0.00003 0.00181 0.00178 -3.14134 D33 -3.12609 -0.00009 -0.00081 0.00056 -0.00025 -3.12634 D34 0.00641 -0.00006 -0.00047 0.00230 0.00183 0.00824 D35 1.01839 -0.00418 -0.00042 0.01214 0.01172 1.03011 D36 -1.01863 -0.00175 -0.00118 0.01661 0.01543 -1.00320 D37 -3.11821 -0.00240 -0.00034 0.01166 0.01132 -3.10688 D38 1.12796 0.00003 -0.00110 0.01613 0.01504 1.14300 D39 -1.09546 0.00045 -0.00025 0.01137 0.01112 -1.08434 D40 -3.13248 0.00289 -0.00101 0.01584 0.01483 -3.11765 Item Value Threshold Converged? Maximum Force 0.014872 0.000450 NO RMS Force 0.003559 0.000300 NO Maximum Displacement 0.043732 0.001800 NO RMS Displacement 0.009525 0.001200 NO Predicted change in Energy=-6.020576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920662 0.356100 -0.470444 2 6 0 -1.853231 1.250171 -0.359362 3 6 0 -0.623817 0.825018 0.163531 4 6 0 -0.463940 -0.517987 0.561928 5 6 0 -1.538546 -1.412338 0.440133 6 6 0 -2.762418 -0.974467 -0.070047 7 1 0 0.493558 2.256900 1.336895 8 1 0 -3.872622 0.694729 -0.875009 9 1 0 -1.980350 2.282226 -0.684103 10 6 0 0.487923 1.819276 0.315581 11 6 0 0.850406 -0.973340 1.083451 12 1 0 -1.417419 -2.452422 0.736686 13 1 0 -3.592581 -1.673438 -0.161819 14 1 0 0.924172 -2.073580 1.145140 15 8 0 1.814432 1.296766 0.138031 16 8 0 1.866159 -0.830593 -1.371979 17 16 0 2.159761 -0.333665 -0.033277 18 1 0 0.426935 2.639087 -0.430184 19 1 0 1.033815 -0.591042 2.104488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396822 0.000000 3 C 2.428437 1.402010 0.000000 4 C 2.804514 2.430079 1.409944 0.000000 5 C 2.422141 2.797708 2.432899 1.403379 0.000000 6 C 1.398487 2.420607 2.804695 2.427089 1.396380 7 H 4.305393 3.065650 2.162313 3.036013 4.289165 8 H 1.088380 2.156931 3.413250 3.892888 3.408407 9 H 2.154019 1.089382 2.163821 3.419544 3.887017 10 C 3.791723 2.502085 1.499211 2.535651 3.816466 11 C 4.289867 3.786208 2.500736 1.485544 2.512702 12 H 3.406567 3.885930 3.420515 2.163724 1.088297 13 H 2.160035 3.407618 3.893803 3.412810 2.156289 14 H 4.826613 4.585282 3.429533 2.164916 2.645610 15 O 4.865820 3.701529 2.483597 2.943467 4.321223 16 O 5.013447 4.380505 3.361371 3.044188 3.900537 17 S 5.145637 4.326542 3.021520 2.696674 3.881381 18 H 4.052167 2.670816 2.178858 3.427107 4.586350 19 H 4.813028 4.218490 2.918952 2.151302 3.172009 6 7 8 9 10 6 C 0.000000 7 H 4.798186 0.000000 8 H 2.160262 5.137745 0.000000 9 H 3.405105 3.194572 2.477355 0.000000 10 C 4.303303 1.111139 4.657946 2.702972 0.000000 11 C 3.792500 3.259759 5.378199 4.662204 2.918857 12 H 2.155038 5.117597 4.304665 4.975181 4.696281 13 H 1.089108 5.864319 2.489032 4.303412 5.392354 14 H 4.034311 4.356060 5.895233 5.545757 4.004099 15 O 5.113643 2.025793 5.807864 4.005921 1.436720 16 O 4.810348 4.330663 5.958791 4.995842 3.430626 17 S 4.963851 3.371147 6.177034 4.940341 2.748071 18 H 4.833161 1.809163 4.739683 2.446803 1.109944 19 H 4.391696 2.998641 5.882494 5.011696 3.050872 11 12 13 14 15 11 C 0.000000 12 H 2.729645 0.000000 13 H 4.667010 2.479004 0.000000 14 H 1.104434 2.406949 4.719037 0.000000 15 O 2.641316 4.985946 6.176392 3.628508 0.000000 16 O 2.661065 4.225953 5.654442 2.961122 2.609303 17 S 1.835940 4.228261 5.907703 2.437756 1.675382 18 H 3.939550 5.539557 5.901390 4.993808 2.012421 19 H 1.105580 3.368110 5.264150 1.769263 2.835513 16 17 18 19 16 O 0.000000 17 S 1.457828 0.000000 18 H 3.872599 3.463737 0.000000 19 H 3.582737 2.429823 4.150494 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 -2.950114 0.441182 -0.450147 2 6 0 -1.861444 1.299642 -0.279980 3 6 0 -0.638891 0.807901 0.198752 4 6 0 -0.507754 -0.564931 0.492144 5 6 0 -1.603672 -1.422687 0.311333 6 6 0 -2.820306 -0.919367 -0.153798 7 1 0 0.519150 2.120060 1.468703 8 1 0 -3.896541 0.831317 -0.819799 9 1 0 -1.966598 2.356137 -0.523937 10 6 0 0.496675 1.762086 0.417047 11 6 0 0.798996 -1.088602 0.966502 12 1 0 -1.504879 -2.484893 0.526623 13 1 0 -3.667107 -1.590219 -0.291784 14 1 0 0.847510 -2.191729 0.943421 15 8 0 1.809468 1.224675 0.189170 16 8 0 1.801793 -0.781564 -1.479186 17 16 0 2.115599 -0.395301 -0.108935 18 1 0 0.449949 2.637718 -0.263438 19 1 0 0.997902 -0.789798 2.012188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678804 0.7884222 0.6593922 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 344.4757122343 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002410 -0.000479 0.001302 Ang= -0.32 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) = -0.771268393533E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 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 0.000266176 0.000612637 -0.000148938 2 6 -0.000457744 -0.000439778 -0.000013416 3 6 -0.000459572 -0.001048553 0.000666463 4 6 -0.000279959 0.001023225 0.000524296 5 6 -0.000344727 0.000119808 -0.000483865 6 6 0.000319694 -0.000461671 0.000198565 7 1 0.000179914 -0.000435937 -0.000213717 8 1 -0.000033634 -0.000052136 0.000004537 9 1 0.000110463 0.000059019 0.000032258 10 6 0.001909745 -0.000641432 -0.000737666 11 6 -0.000193333 -0.000841500 -0.000699942 12 1 0.000091299 0.000020667 0.000077972 13 1 -0.000055182 0.000050081 0.000010432 14 1 -0.000122721 0.000077806 0.000179790 15 8 -0.000476535 0.000214731 0.000718666 16 8 -0.000014351 -0.000297441 -0.000322416 17 16 -0.000664013 0.002081569 0.000573718 18 1 0.000008537 -0.000175597 -0.000243226 19 1 0.000215941 0.000134503 -0.000123511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081569 RMS 0.000549398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004218385 RMS 0.001097618 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -7.37D-05 DEPred=-6.02D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 4.5204D-01 1.6599D-01 Trust test= 1.22D+00 RLast= 5.53D-02 DXMaxT set to 2.69D-01 ITU= 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00914 0.01603 0.01715 0.02017 Eigenvalues --- 0.02045 0.02088 0.02115 0.02129 0.02165 Eigenvalues --- 0.02331 0.05468 0.06413 0.07242 0.08858 Eigenvalues --- 0.09512 0.10535 0.15770 0.15997 0.16000 Eigenvalues --- 0.16001 0.16363 0.17401 0.19237 0.21994 Eigenvalues --- 0.22421 0.22711 0.23640 0.24706 0.25665 Eigenvalues --- 0.32174 0.33308 0.33512 0.34582 0.34813 Eigenvalues --- 0.34831 0.34936 0.34999 0.35649 0.36595 Eigenvalues --- 0.37394 0.41028 0.42334 0.42953 0.44539 Eigenvalues --- 0.46264 0.46866 0.75716 0.90879 1.22685 Eigenvalues --- 12.05036 RFO step: Lambda=-7.18892020D-05 EMin= 3.72827337D-03 Quartic linear search produced a step of 0.32453. Iteration 1 RMS(Cart)= 0.02266867 RMS(Int)= 0.00031625 Iteration 2 RMS(Cart)= 0.00033074 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63961 -0.00013 0.00002 -0.00044 -0.00042 2.63919 R2 2.64276 0.00071 0.00001 -0.00035 -0.00035 2.64241 R3 2.05674 0.00001 0.00001 0.00005 0.00007 2.05681 R4 2.64941 -0.00010 0.00054 0.00077 0.00131 2.65072 R5 2.05863 0.00003 -0.00002 0.00003 0.00001 2.05864 R6 2.66441 -0.00272 -0.00024 -0.00108 -0.00132 2.66309 R7 2.83310 0.00060 -0.00037 0.00074 0.00038 2.83347 R8 2.65200 -0.00021 0.00012 -0.00006 0.00005 2.65205 R9 2.80727 -0.00142 -0.00060 0.00016 -0.00044 2.80683 R10 2.63878 -0.00013 -0.00002 -0.00018 -0.00020 2.63857 R11 2.05658 0.00001 0.00000 -0.00002 -0.00002 2.05657 R12 2.05812 0.00001 0.00001 -0.00003 -0.00002 2.05809 R13 2.09975 -0.00037 -0.00104 -0.00124 -0.00228 2.09747 R14 2.09749 0.00003 -0.00069 0.00000 -0.00068 2.09681 R15 2.08708 -0.00008 0.00089 0.00177 0.00266 2.08974 R16 3.46942 -0.00072 -0.00127 -0.00370 -0.00496 3.46446 R17 2.08924 -0.00003 0.00006 0.00040 0.00046 2.08970 R18 3.16601 0.00038 0.00046 0.00112 0.00158 3.16759 R19 2.75490 0.00040 0.00044 0.00129 0.00173 2.75662 A1 2.09411 -0.00005 0.00004 -0.00042 -0.00038 2.09373 A2 2.09303 0.00009 -0.00026 -0.00033 -0.00059 2.09244 A3 2.09603 -0.00004 0.00022 0.00075 0.00097 2.09700 A4 2.10095 -0.00044 0.00029 0.00158 0.00187 2.10282 A5 2.08692 0.00035 -0.00036 -0.00103 -0.00139 2.08553 A6 2.09531 0.00009 0.00007 -0.00055 -0.00048 2.09482 A7 2.08710 0.00032 -0.00065 -0.00170 -0.00235 2.08475 A8 2.07942 0.00225 -0.00067 -0.00602 -0.00669 2.07273 A9 2.11643 -0.00255 0.00130 0.00775 0.00906 2.12549 A10 2.08941 0.00100 0.00051 0.00046 0.00097 2.09038 A11 2.08460 -0.00422 -0.00078 0.00289 0.00211 2.08671 A12 2.10902 0.00322 0.00030 -0.00341 -0.00311 2.10591 A13 2.09786 -0.00070 -0.00004 0.00090 0.00086 2.09872 A14 2.09460 0.00023 0.00031 -0.00012 0.00020 2.09480 A15 2.09069 0.00046 -0.00027 -0.00078 -0.00105 2.08964 A16 2.09685 -0.00014 -0.00015 -0.00085 -0.00100 2.09585 A17 2.09467 0.00000 0.00032 0.00089 0.00121 2.09588 A18 2.09164 0.00013 -0.00017 -0.00004 -0.00021 2.09143 A19 1.93711 0.00008 0.00117 -0.00087 0.00029 1.93741 A20 1.96161 -0.00016 -0.00119 -0.00540 -0.00659 1.95502 A21 1.90388 0.00032 0.00160 0.00302 0.00462 1.90850 A22 1.96499 0.00095 0.00048 -0.00089 -0.00042 1.96457 A23 1.88668 -0.00349 -0.00078 0.00543 0.00465 1.89133 A24 1.94443 0.00100 -0.00014 -0.00304 -0.00319 1.94125 A25 1.91074 0.00274 -0.00035 -0.00008 -0.00042 1.91032 A26 1.85648 -0.00040 -0.00056 -0.00131 -0.00187 1.85461 A27 1.89965 -0.00071 0.00141 -0.00023 0.00119 1.90083 A28 1.70104 -0.00212 -0.00156 -0.00013 -0.00169 1.69935 A29 1.87146 0.00010 0.00089 0.00290 0.00379 1.87525 A30 1.96504 0.00075 -0.00076 -0.00293 -0.00369 1.96134 D1 -0.01006 -0.00017 -0.00005 -0.00073 -0.00078 -0.01084 D2 3.12917 -0.00045 0.00011 -0.00149 -0.00139 3.12778 D3 3.13879 0.00007 -0.00054 -0.00080 -0.00134 3.13744 D4 -0.00517 -0.00021 -0.00039 -0.00156 -0.00195 -0.00712 D5 -0.00082 0.00018 -0.00033 -0.00138 -0.00172 -0.00254 D6 -3.13539 0.00016 -0.00100 -0.00113 -0.00213 -3.13752 D7 3.13351 -0.00006 0.00016 -0.00132 -0.00116 3.13235 D8 -0.00106 -0.00008 -0.00051 -0.00106 -0.00157 -0.00263 D9 0.01437 -0.00021 0.00085 0.00202 0.00287 0.01724 D10 -3.10404 -0.00104 0.00183 0.00015 0.00199 -3.10206 D11 -3.12484 0.00007 0.00069 0.00279 0.00348 -3.12136 D12 0.03993 -0.00075 0.00168 0.00092 0.00260 0.04252 D13 -0.00789 0.00058 -0.00126 -0.00122 -0.00248 -0.01037 D14 3.11475 0.00019 0.00012 -0.00434 -0.00422 3.11053 D15 3.11002 0.00149 -0.00230 0.00050 -0.00179 3.10823 D16 -0.05053 0.00110 -0.00091 -0.00262 -0.00353 -0.05406 D17 1.63632 0.00067 -0.00532 -0.03619 -0.04151 1.59481 D18 -0.50112 0.00032 -0.00740 -0.03560 -0.04300 -0.54412 D19 -1.48169 -0.00021 -0.00429 -0.03796 -0.04226 -1.52394 D20 2.66405 -0.00056 -0.00637 -0.03737 -0.04374 2.62031 D21 -0.00287 -0.00058 0.00089 -0.00086 0.00004 -0.00283 D22 3.13072 -0.00028 0.00088 0.00010 0.00098 3.13170 D23 -3.12524 -0.00009 -0.00050 0.00224 0.00174 -3.12350 D24 0.00835 0.00020 -0.00051 0.00319 0.00268 0.01103 D25 -2.91479 0.00129 0.00125 0.01769 0.01895 -2.89584 D26 -0.80196 0.00294 0.00059 0.02075 0.02134 -0.78063 D27 1.28446 0.00044 0.00174 0.02211 0.02384 1.30830 D28 0.20763 0.00086 0.00266 0.01458 0.01724 0.22487 D29 2.32045 0.00251 0.00199 0.01764 0.01963 2.34008 D30 -1.87631 0.00001 0.00314 0.01900 0.02213 -1.85418 D31 0.00727 0.00019 -0.00010 0.00217 0.00208 0.00935 D32 -3.14134 0.00022 0.00058 0.00192 0.00250 -3.13884 D33 -3.12634 -0.00010 -0.00008 0.00122 0.00114 -3.12520 D34 0.00824 -0.00007 0.00059 0.00096 0.00156 0.00979 D35 1.03011 -0.00060 0.00380 0.00078 0.00459 1.03469 D36 -1.00320 -0.00057 0.00501 0.00316 0.00817 -0.99503 D37 -3.10688 0.00005 0.00368 0.00309 0.00676 -3.10012 D38 1.14300 0.00008 0.00488 0.00547 0.01035 1.15334 D39 -1.08434 0.00069 0.00361 0.00135 0.00496 -1.07939 D40 -3.11765 0.00072 0.00481 0.00373 0.00854 -3.10911 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.095116 0.001800 NO RMS Displacement 0.022675 0.001200 NO Predicted change in Energy=-3.789053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920964 0.357086 -0.464663 2 6 0 -1.850138 1.247304 -0.358226 3 6 0 -0.619610 0.821121 0.163065 4 6 0 -0.463522 -0.521732 0.560998 5 6 0 -1.541211 -1.413014 0.443728 6 6 0 -2.766064 -0.972970 -0.061913 7 1 0 0.468966 2.293521 1.312123 8 1 0 -3.872688 0.699131 -0.867003 9 1 0 -1.975358 2.278536 -0.686315 10 6 0 0.487900 1.821480 0.307745 11 6 0 0.850172 -0.985343 1.076184 12 1 0 -1.422477 -2.453116 0.741156 13 1 0 -3.598633 -1.669837 -0.147571 14 1 0 0.923919 -2.087886 1.119197 15 8 0 1.823370 1.300112 0.188365 16 8 0 1.876418 -0.787406 -1.373307 17 16 0 2.164926 -0.327750 -0.019274 18 1 0 0.439576 2.610935 -0.470456 19 1 0 1.026990 -0.622771 2.105807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.430145 1.402703 0.000000 4 C 2.804163 2.428409 1.409244 0.000000 5 C 2.421188 2.795686 2.432998 1.403406 0.000000 6 C 1.398303 2.419988 2.806536 2.427619 1.396272 7 H 4.289333 3.043497 2.161780 3.059309 4.305034 8 H 1.088416 2.156399 3.414445 3.892571 3.408072 9 H 2.152968 1.089385 2.164153 3.418032 3.884974 10 C 3.789647 2.497923 1.499410 2.541650 3.820698 11 C 4.289265 3.786016 2.501471 1.485309 2.510301 12 H 3.405393 3.883896 3.420441 2.163862 1.088289 13 H 2.160601 3.407539 3.895631 3.413083 2.156056 14 H 4.823860 4.582757 3.429139 2.165506 2.643591 15 O 4.881030 3.714325 2.489623 2.947515 4.329742 16 O 5.015015 4.365507 3.343345 3.047529 3.920866 17 S 5.151083 4.326248 3.017747 2.698719 3.889424 18 H 4.046369 2.667372 2.174088 3.419516 4.577272 19 H 4.811838 4.224513 2.927518 2.149016 3.159532 6 7 8 9 10 6 C 0.000000 7 H 4.798266 0.000000 8 H 2.160719 5.112790 0.000000 9 H 3.404025 3.157324 2.475283 0.000000 10 C 4.305099 1.109935 4.653432 2.695310 0.000000 11 C 3.791118 3.309371 5.377623 4.662931 2.932575 12 H 2.154293 5.141413 4.304227 4.973116 4.702080 13 H 1.089097 5.863810 2.490923 4.302896 5.394104 14 H 4.031629 4.409187 5.892358 5.543584 4.016429 15 O 5.127616 2.020917 5.824092 4.019044 1.438595 16 O 4.827714 4.322564 5.959727 4.970728 3.400030 17 S 4.973208 3.394107 6.182711 4.937573 2.745641 18 H 4.825703 1.810857 4.733695 2.447242 1.109582 19 H 4.382797 3.073448 5.881485 5.022710 3.081883 11 12 13 14 15 11 C 0.000000 12 H 2.726084 0.000000 13 H 4.664544 2.477704 0.000000 14 H 1.105843 2.404555 4.715182 0.000000 15 O 2.637924 4.992778 6.191249 3.626843 0.000000 16 O 2.663150 4.257729 5.679551 2.968346 2.607559 17 S 1.833313 4.238502 5.919145 2.436041 1.676219 18 H 3.936229 5.529906 5.893759 4.984025 2.016727 19 H 1.105824 3.348481 5.250757 1.769346 2.829891 16 17 18 19 16 O 0.000000 17 S 1.458741 0.000000 18 H 3.798469 3.437479 0.000000 19 H 3.585090 2.428561 4.176008 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 -2.952043 0.453409 -0.442110 2 6 0 -1.856222 1.302825 -0.274303 3 6 0 -0.633635 0.802362 0.197282 4 6 0 -0.511349 -0.572380 0.482065 5 6 0 -1.614148 -1.421779 0.303447 6 6 0 -2.830551 -0.908947 -0.151464 7 1 0 0.504636 2.145513 1.451703 8 1 0 -3.897275 0.852789 -0.804989 9 1 0 -1.955669 2.360539 -0.515365 10 6 0 0.502209 1.757374 0.411849 11 6 0 0.793287 -1.111858 0.943619 12 1 0 -1.521685 -2.485635 0.513294 13 1 0 -3.682707 -1.573833 -0.285215 14 1 0 0.836949 -2.215780 0.895275 15 8 0 1.821753 1.211983 0.236044 16 8 0 1.804241 -0.740634 -1.492060 17 16 0 2.116544 -0.401844 -0.108003 18 1 0 0.469224 2.609192 -0.298426 19 1 0 0.988575 -0.840101 1.997591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753596 0.7862142 0.6583532 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 344.4381160053 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005522 0.000322 0.001330 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) = -0.771796415505E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9978 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 0.000247857 0.000770244 -0.000161199 2 6 -0.000415972 -0.000300125 -0.000002375 3 6 -0.001027466 -0.000963926 0.000470347 4 6 0.000094260 0.000860612 0.000246107 5 6 -0.000673801 0.000013441 -0.000440255 6 6 0.000378332 -0.000619640 0.000300229 7 1 0.000098282 -0.000042759 0.000233885 8 1 -0.000047756 -0.000128623 0.000000119 9 1 0.000117196 0.000141810 0.000091179 10 6 0.003064941 -0.001433247 -0.001178703 11 6 -0.000336251 -0.001624702 -0.000245581 12 1 0.000163385 0.000005368 0.000095719 13 1 -0.000066642 0.000104245 -0.000067715 14 1 -0.000205893 0.000611651 0.000107891 15 8 -0.002015346 0.000083216 0.000673815 16 8 -0.000047621 -0.000266559 0.000194514 17 16 -0.000011956 0.002370875 -0.000017498 18 1 0.000254507 0.000201266 -0.000209050 19 1 0.000429944 0.000216854 -0.000091428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003064941 RMS 0.000750803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007235390 RMS 0.001831160 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 DE= -5.28D-05 DEPred=-3.79D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 4.5204D-01 3.0913D-01 Trust test= 1.39D+00 RLast= 1.03D-01 DXMaxT set to 3.09D-01 ITU= 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00926 0.01691 0.01723 0.01982 Eigenvalues --- 0.02053 0.02089 0.02116 0.02129 0.02181 Eigenvalues --- 0.02267 0.05323 0.06431 0.07393 0.09005 Eigenvalues --- 0.09585 0.10581 0.15793 0.15999 0.16000 Eigenvalues --- 0.16002 0.16695 0.16857 0.19393 0.21992 Eigenvalues --- 0.22251 0.22815 0.23629 0.24864 0.25904 Eigenvalues --- 0.32118 0.33433 0.33782 0.34655 0.34813 Eigenvalues --- 0.34840 0.34940 0.34999 0.35568 0.36812 Eigenvalues --- 0.38739 0.41043 0.42828 0.44412 0.45023 Eigenvalues --- 0.46264 0.47013 0.69272 0.91221 1.22170 Eigenvalues --- 11.38395 RFO step: Lambda=-6.18705929D-05 EMin= 2.76319138D-03 Quartic linear search produced a step of 0.38318. Iteration 1 RMS(Cart)= 0.01799618 RMS(Int)= 0.00022195 Iteration 2 RMS(Cart)= 0.00022327 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63919 0.00016 -0.00016 -0.00091 -0.00107 2.63812 R2 2.64241 0.00124 -0.00013 0.00101 0.00087 2.64328 R3 2.05681 0.00000 0.00003 0.00003 0.00005 2.05686 R4 2.65072 -0.00026 0.00050 0.00110 0.00160 2.65233 R5 2.05864 0.00009 0.00000 0.00025 0.00025 2.05889 R6 2.66309 -0.00295 -0.00051 -0.00119 -0.00169 2.66139 R7 2.83347 0.00156 0.00014 0.00169 0.00183 2.83531 R8 2.65205 -0.00023 0.00002 0.00094 0.00096 2.65302 R9 2.80683 -0.00215 -0.00017 0.00040 0.00023 2.80706 R10 2.63857 0.00001 -0.00008 -0.00069 -0.00077 2.63780 R11 2.05657 0.00004 -0.00001 0.00011 0.00010 2.05667 R12 2.05809 -0.00001 -0.00001 -0.00004 -0.00004 2.05805 R13 2.09747 0.00019 -0.00087 -0.00079 -0.00167 2.09581 R14 2.09681 0.00028 -0.00026 0.00018 -0.00008 2.09672 R15 2.08974 -0.00062 0.00102 -0.00024 0.00078 2.09052 R16 3.46446 -0.00121 -0.00190 0.00012 -0.00178 3.46268 R17 2.08970 0.00005 0.00018 0.00032 0.00050 2.09020 R18 3.16759 0.00057 0.00061 -0.00204 -0.00143 3.16616 R19 2.75662 -0.00009 0.00066 0.00080 0.00146 2.75808 A1 2.09373 0.00015 -0.00015 -0.00022 -0.00037 2.09336 A2 2.09244 0.00006 -0.00023 0.00053 0.00031 2.09274 A3 2.09700 -0.00022 0.00037 -0.00031 0.00006 2.09706 A4 2.10282 -0.00088 0.00072 0.00059 0.00130 2.10413 A5 2.08553 0.00061 -0.00053 0.00039 -0.00014 2.08539 A6 2.09482 0.00027 -0.00018 -0.00098 -0.00116 2.09366 A7 2.08475 0.00048 -0.00090 -0.00049 -0.00139 2.08336 A8 2.07273 0.00358 -0.00256 -0.00219 -0.00476 2.06797 A9 2.12549 -0.00404 0.00347 0.00277 0.00624 2.13173 A10 2.09038 0.00160 0.00037 0.00012 0.00049 2.09087 A11 2.08671 -0.00724 0.00081 0.00041 0.00122 2.08794 A12 2.10591 0.00563 -0.00119 -0.00055 -0.00174 2.10417 A13 2.09872 -0.00131 0.00033 0.00031 0.00064 2.09936 A14 2.09480 0.00047 0.00008 -0.00083 -0.00076 2.09404 A15 2.08964 0.00084 -0.00040 0.00053 0.00012 2.08977 A16 2.09585 -0.00003 -0.00038 -0.00031 -0.00070 2.09515 A17 2.09588 -0.00013 0.00047 -0.00030 0.00017 2.09605 A18 2.09143 0.00016 -0.00008 0.00062 0.00054 2.09197 A19 1.93741 0.00000 0.00011 -0.00209 -0.00198 1.93543 A20 1.95502 0.00045 -0.00253 -0.00344 -0.00597 1.94905 A21 1.90850 0.00000 0.00177 0.00227 0.00404 1.91253 A22 1.96457 0.00252 -0.00016 0.00069 0.00053 1.96509 A23 1.89133 -0.00722 0.00178 0.00105 0.00283 1.89416 A24 1.94125 0.00157 -0.00122 0.00060 -0.00062 1.94063 A25 1.91032 0.00416 -0.00016 0.00135 0.00118 1.91150 A26 1.85461 -0.00078 -0.00072 -0.00090 -0.00162 1.85299 A27 1.90083 -0.00004 0.00045 -0.00294 -0.00249 1.89835 A28 1.69935 -0.00563 -0.00065 -0.00224 -0.00289 1.69645 A29 1.87525 -0.00034 0.00145 -0.00068 0.00077 1.87602 A30 1.96134 0.00109 -0.00141 0.00016 -0.00126 1.96009 D1 -0.01084 -0.00018 -0.00030 -0.00030 -0.00059 -0.01143 D2 3.12778 -0.00047 -0.00053 -0.00031 -0.00083 3.12695 D3 3.13744 0.00010 -0.00052 0.00004 -0.00048 3.13696 D4 -0.00712 -0.00020 -0.00075 0.00002 -0.00072 -0.00784 D5 -0.00254 0.00022 -0.00066 0.00014 -0.00052 -0.00306 D6 -3.13752 0.00021 -0.00082 -0.00030 -0.00112 -3.13864 D7 3.13235 -0.00005 -0.00044 -0.00019 -0.00063 3.13172 D8 -0.00263 -0.00007 -0.00060 -0.00063 -0.00123 -0.00386 D9 0.01724 -0.00027 0.00110 0.00025 0.00135 0.01859 D10 -3.10206 -0.00114 0.00076 -0.00442 -0.00364 -3.10570 D11 -3.12136 0.00003 0.00133 0.00026 0.00159 -3.11977 D12 0.04252 -0.00084 0.00099 -0.00441 -0.00340 0.03912 D13 -0.01037 0.00067 -0.00095 -0.00006 -0.00101 -0.01138 D14 3.11053 0.00028 -0.00162 -0.00065 -0.00227 3.10826 D15 3.10823 0.00167 -0.00069 0.00470 0.00402 3.11225 D16 -0.05406 0.00128 -0.00135 0.00410 0.00276 -0.05130 D17 1.59481 0.00064 -0.01591 -0.01962 -0.03552 1.55929 D18 -0.54412 0.00032 -0.01648 -0.01859 -0.03506 -0.57918 D19 -1.52394 -0.00031 -0.01619 -0.02436 -0.04055 -1.56449 D20 2.62031 -0.00063 -0.01676 -0.02333 -0.04009 2.58022 D21 -0.00283 -0.00064 0.00002 -0.00009 -0.00007 -0.00290 D22 3.13170 -0.00034 0.00037 0.00002 0.00040 3.13210 D23 -3.12350 -0.00009 0.00067 0.00050 0.00117 -3.12233 D24 0.01103 0.00021 0.00103 0.00061 0.00164 0.01267 D25 -2.89584 0.00172 0.00726 0.00387 0.01113 -2.88470 D26 -0.78063 0.00361 0.00818 0.00673 0.01491 -0.76571 D27 1.30830 -0.00008 0.00914 0.00414 0.01328 1.32158 D28 0.22487 0.00128 0.00661 0.00328 0.00989 0.23476 D29 2.34008 0.00317 0.00752 0.00614 0.01367 2.35375 D30 -1.85418 -0.00052 0.00848 0.00355 0.01203 -1.84215 D31 0.00935 0.00018 0.00080 0.00005 0.00085 0.01019 D32 -3.13884 0.00020 0.00096 0.00049 0.00144 -3.13740 D33 -3.12520 -0.00011 0.00044 -0.00006 0.00038 -3.12482 D34 0.00979 -0.00009 0.00060 0.00038 0.00098 0.01077 D35 1.03469 -0.00230 0.00176 0.00158 0.00334 1.03803 D36 -0.99503 -0.00105 0.00313 0.00254 0.00567 -0.98936 D37 -3.10012 -0.00119 0.00259 0.00395 0.00654 -3.09358 D38 1.15334 0.00006 0.00397 0.00491 0.00888 1.16222 D39 -1.07939 0.00015 0.00190 0.00197 0.00387 -1.07552 D40 -3.10911 0.00140 0.00327 0.00293 0.00621 -3.10290 Item Value Threshold Converged? Maximum Force 0.007235 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.075870 0.001800 NO RMS Displacement 0.017999 0.001200 NO Predicted change in Energy=-3.828098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921596 0.358628 -0.459470 2 6 0 -1.848892 1.245867 -0.354518 3 6 0 -0.617229 0.818059 0.165041 4 6 0 -0.463537 -0.524778 0.560786 5 6 0 -1.543501 -1.414275 0.444791 6 6 0 -2.768604 -0.972365 -0.057478 7 1 0 0.450036 2.323363 1.288839 8 1 0 -3.873348 0.702846 -0.859962 9 1 0 -1.972169 2.277472 -0.682610 10 6 0 0.489724 1.821776 0.300490 11 6 0 0.849978 -0.994130 1.071557 12 1 0 -1.425377 -2.454727 0.741434 13 1 0 -3.602951 -1.667346 -0.140826 14 1 0 0.924334 -2.097454 1.102419 15 8 0 1.826673 1.301435 0.228514 16 8 0 1.882098 -0.754729 -1.372318 17 16 0 2.168695 -0.321551 -0.008354 18 1 0 0.452612 2.583907 -0.505024 19 1 0 1.024627 -0.644595 2.106329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396031 0.000000 3 C 2.431295 1.403551 0.000000 4 C 2.804173 2.427381 1.408349 0.000000 5 C 2.420748 2.794372 2.433013 1.403916 0.000000 6 C 1.398766 2.419640 2.807765 2.428151 1.395864 7 H 4.276058 3.024349 2.160536 3.078406 4.319322 8 H 1.088445 2.156100 3.415584 3.892608 3.407751 9 H 2.152480 1.089518 2.164315 3.416813 3.883785 10 C 3.788858 2.495963 1.500380 2.546130 3.824506 11 C 4.289379 3.786183 2.501699 1.485430 2.509601 12 H 3.405262 3.882638 3.420009 2.163902 1.088343 13 H 2.161099 3.407227 3.896835 3.413743 2.155998 14 H 4.823174 4.581621 3.428602 2.166301 2.643750 15 O 4.889608 3.721934 2.492056 2.947969 4.333581 16 O 5.014811 4.354146 3.329230 3.048240 3.933397 17 S 5.155309 4.326389 3.014988 2.700716 3.896124 18 H 4.042180 2.666444 2.170661 3.411628 4.568596 19 H 4.812739 4.229271 2.933198 2.148882 3.154108 6 7 8 9 10 6 C 0.000000 7 H 4.799378 0.000000 8 H 2.161197 5.092648 0.000000 9 H 3.403901 3.123426 2.474952 0.000000 10 C 4.307211 1.109053 4.651349 2.689807 0.000000 11 C 3.790690 3.348571 5.377760 4.663153 2.941710 12 H 2.154047 5.162070 4.304335 4.971981 4.706434 13 H 1.089073 5.864844 2.491602 4.302856 5.396176 14 H 4.031002 4.450094 5.891551 5.542205 4.023971 15 O 5.135030 2.015876 5.833809 4.026660 1.436442 16 O 4.837892 4.313607 5.959211 4.952304 3.372738 17 S 4.980251 3.410582 6.187157 4.935210 2.740105 18 H 4.819087 1.812687 4.730571 2.450510 1.109538 19 H 4.379280 3.131648 5.882571 5.029657 3.103251 11 12 13 14 15 11 C 0.000000 12 H 2.723888 0.000000 13 H 4.663869 2.477939 0.000000 14 H 1.106257 2.403974 4.714547 0.000000 15 O 2.633301 4.994764 6.199265 3.623586 0.000000 16 O 2.663665 4.277538 5.695191 2.973979 2.606443 17 S 1.832372 4.246172 5.927951 2.436408 1.675461 18 H 3.930122 5.519813 5.886712 4.972076 2.017636 19 H 1.106088 3.337969 5.245017 1.768812 2.820728 16 17 18 19 16 O 0.000000 17 S 1.459513 0.000000 18 H 3.733915 3.410764 0.000000 19 H 3.584463 2.425930 4.191610 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 -2.953465 0.463176 -0.434838 2 6 0 -1.852859 1.305570 -0.267681 3 6 0 -0.629881 0.797923 0.197694 4 6 0 -0.513819 -0.578008 0.474805 5 6 0 -1.621861 -1.421481 0.296546 6 6 0 -2.837675 -0.901478 -0.150478 7 1 0 0.494562 2.168209 1.432953 8 1 0 -3.898075 0.868945 -0.792294 9 1 0 -1.947463 2.364827 -0.504479 10 6 0 0.508861 1.752657 0.404794 11 6 0 0.789596 -1.128717 0.926831 12 1 0 -1.532994 -2.486686 0.501319 13 1 0 -3.693893 -1.561410 -0.282622 14 1 0 0.830122 -2.232328 0.861982 15 8 0 1.828305 1.200667 0.271598 16 8 0 1.804174 -0.710698 -1.500308 17 16 0 2.117623 -0.405392 -0.107930 18 1 0 0.487281 2.582109 -0.331832 19 1 0 0.985285 -0.874999 1.985492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9820312 0.7848476 0.6577911 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 344.4571382825 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004069 0.000124 0.000986 Ang= -0.48 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) = -0.772364751696E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9978 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 0.000194499 0.000524391 -0.000096139 2 6 -0.000146946 -0.000063695 0.000122725 3 6 -0.001314917 -0.000743873 0.000035475 4 6 0.000408795 0.000558741 0.000214197 5 6 -0.000611652 0.000014771 -0.000307049 6 6 0.000349015 -0.000430514 0.000308200 7 1 0.000107333 0.000411611 0.000610164 8 1 -0.000033202 -0.000155172 0.000011778 9 1 0.000081945 0.000115402 0.000120768 10 6 0.001776845 -0.001483747 -0.001386502 11 6 -0.000273450 -0.001851327 0.000039103 12 1 0.000153921 0.000018848 0.000082532 13 1 -0.000042708 0.000117512 -0.000113721 14 1 -0.000267707 0.000808214 -0.000027877 15 8 -0.001300437 -0.000124391 0.000554360 16 8 0.000087393 -0.000153877 0.000534949 17 16 0.000202377 0.001627653 -0.000494873 18 1 0.000296340 0.000570363 -0.000164196 19 1 0.000332558 0.000239091 -0.000043892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851327 RMS 0.000622695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004045901 RMS 0.001088658 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 16 DE= -5.68D-05 DEPred=-3.83D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 5.1990D-01 2.5398D-01 Trust test= 1.48D+00 RLast= 8.47D-02 DXMaxT set to 3.09D-01 ITU= 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00971 0.01610 0.01723 0.01999 Eigenvalues --- 0.02066 0.02088 0.02116 0.02130 0.02184 Eigenvalues --- 0.02431 0.05145 0.06427 0.07613 0.08993 Eigenvalues --- 0.09607 0.10679 0.15659 0.15999 0.16000 Eigenvalues --- 0.16004 0.16209 0.17663 0.18845 0.21994 Eigenvalues --- 0.22320 0.23122 0.24076 0.25186 0.25942 Eigenvalues --- 0.32319 0.33423 0.33940 0.34813 0.34827 Eigenvalues --- 0.34936 0.34999 0.35471 0.36185 0.36775 Eigenvalues --- 0.39471 0.41038 0.42612 0.44346 0.45858 Eigenvalues --- 0.46410 0.47166 0.60568 0.92661 1.31779 Eigenvalues --- 8.86630 RFO step: Lambda=-9.63485232D-05 EMin= 1.51608713D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06934490 RMS(Int)= 0.00301341 Iteration 2 RMS(Cart)= 0.00308286 RMS(Int)= 0.00002142 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00002114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63812 0.00004 -0.00215 -0.00033 -0.00247 2.63564 R2 2.64328 0.00073 0.00175 -0.00051 0.00123 2.64452 R3 2.05686 -0.00002 0.00011 -0.00012 -0.00001 2.05686 R4 2.65233 -0.00035 0.00321 0.00070 0.00390 2.65623 R5 2.05889 0.00006 0.00050 0.00008 0.00058 2.05947 R6 2.66139 -0.00142 -0.00338 -0.00009 -0.00347 2.65792 R7 2.83531 0.00119 0.00367 0.00040 0.00407 2.83937 R8 2.65302 -0.00010 0.00193 0.00064 0.00257 2.65558 R9 2.80706 -0.00106 0.00046 0.00015 0.00061 2.80766 R10 2.63780 -0.00010 -0.00154 -0.00060 -0.00214 2.63566 R11 2.05667 0.00002 0.00020 0.00004 0.00024 2.05691 R12 2.05805 -0.00003 -0.00009 -0.00026 -0.00035 2.05770 R13 2.09581 0.00073 -0.00333 0.00211 -0.00122 2.09458 R14 2.09672 0.00050 -0.00017 0.00109 0.00092 2.09764 R15 2.09052 -0.00082 0.00157 -0.00001 0.00156 2.09208 R16 3.46268 -0.00058 -0.00356 -0.00521 -0.00877 3.45392 R17 2.09020 0.00009 0.00100 0.00121 0.00220 2.09241 R18 3.16616 0.00022 -0.00286 0.00218 -0.00068 3.16548 R19 2.75808 -0.00047 0.00292 0.00070 0.00362 2.76170 A1 2.09336 0.00011 -0.00074 -0.00023 -0.00097 2.09238 A2 2.09274 0.00010 0.00061 0.00030 0.00091 2.09366 A3 2.09706 -0.00022 0.00012 -0.00006 0.00006 2.09713 A4 2.10413 -0.00062 0.00261 0.00064 0.00326 2.10738 A5 2.08539 0.00044 -0.00029 -0.00066 -0.00094 2.08445 A6 2.09366 0.00017 -0.00232 0.00001 -0.00231 2.09135 A7 2.08336 0.00048 -0.00278 -0.00018 -0.00297 2.08039 A8 2.06797 0.00197 -0.00953 -0.00943 -0.01897 2.04900 A9 2.13173 -0.00244 0.01248 0.00951 0.02198 2.15371 A10 2.09087 0.00070 0.00099 -0.00105 -0.00006 2.09082 A11 2.08794 -0.00377 0.00245 0.00754 0.00998 2.09791 A12 2.10417 0.00306 -0.00348 -0.00633 -0.00983 2.09434 A13 2.09936 -0.00074 0.00127 0.00123 0.00250 2.10186 A14 2.09404 0.00019 -0.00152 -0.00049 -0.00201 2.09203 A15 2.08977 0.00054 0.00025 -0.00073 -0.00048 2.08928 A16 2.09515 0.00006 -0.00140 -0.00035 -0.00175 2.09340 A17 2.09605 -0.00019 0.00033 0.00008 0.00041 2.09646 A18 2.09197 0.00013 0.00107 0.00027 0.00135 2.09332 A19 1.93543 0.00016 -0.00396 0.00125 -0.00274 1.93269 A20 1.94905 0.00072 -0.01195 -0.00111 -0.01308 1.93597 A21 1.91253 -0.00033 0.00807 -0.00133 0.00670 1.91923 A22 1.96509 0.00135 0.00105 -0.00352 -0.00253 1.96256 A23 1.89416 -0.00405 0.00566 0.00793 0.01358 1.90773 A24 1.94063 0.00089 -0.00124 -0.00421 -0.00544 1.93519 A25 1.91150 0.00257 0.00236 -0.00059 0.00174 1.91324 A26 1.85299 -0.00036 -0.00324 0.00032 -0.00294 1.85005 A27 1.89835 -0.00029 -0.00497 -0.00006 -0.00502 1.89333 A28 1.69645 -0.00393 -0.00578 -0.00349 -0.00927 1.68718 A29 1.87602 -0.00024 0.00154 0.00371 0.00525 1.88127 A30 1.96009 0.00089 -0.00251 -0.00301 -0.00551 1.95458 D1 -0.01143 -0.00009 -0.00118 0.00155 0.00037 -0.01106 D2 3.12695 -0.00029 -0.00166 0.00241 0.00078 3.12773 D3 3.13696 0.00009 -0.00096 0.00064 -0.00032 3.13664 D4 -0.00784 -0.00011 -0.00144 0.00151 0.00008 -0.00776 D5 -0.00306 0.00017 -0.00104 0.00126 0.00022 -0.00284 D6 -3.13864 0.00015 -0.00223 0.00006 -0.00218 -3.14082 D7 3.13172 -0.00001 -0.00126 0.00218 0.00092 3.13264 D8 -0.00386 -0.00003 -0.00245 0.00097 -0.00148 -0.00534 D9 0.01859 -0.00024 0.00270 -0.00384 -0.00115 0.01744 D10 -3.10570 -0.00077 -0.00728 0.00235 -0.00484 -3.11054 D11 -3.11977 -0.00004 0.00318 -0.00471 -0.00156 -3.12133 D12 0.03912 -0.00057 -0.00680 0.00148 -0.00525 0.03387 D13 -0.01138 0.00050 -0.00201 0.00336 0.00133 -0.01004 D14 3.10826 0.00033 -0.00454 0.01145 0.00692 3.11518 D15 3.11225 0.00109 0.00805 -0.00327 0.00483 3.11708 D16 -0.05130 0.00092 0.00552 0.00482 0.01041 -0.04089 D17 1.55929 0.00042 -0.07104 -0.07461 -0.14563 1.41366 D18 -0.57918 0.00022 -0.07012 -0.07301 -0.14315 -0.72233 D19 -1.56449 -0.00015 -0.08110 -0.06813 -0.14921 -1.71370 D20 2.58022 -0.00036 -0.08018 -0.06653 -0.14673 2.43350 D21 -0.00290 -0.00043 -0.00014 -0.00059 -0.00072 -0.00363 D22 3.13210 -0.00021 0.00080 0.00069 0.00148 3.13357 D23 -3.12233 -0.00017 0.00234 -0.00894 -0.00655 -3.12888 D24 0.01267 0.00005 0.00328 -0.00766 -0.00435 0.00832 D25 -2.88470 0.00102 0.02227 0.02497 0.04725 -2.83745 D26 -0.76571 0.00234 0.02983 0.02743 0.05727 -0.70844 D27 1.32158 -0.00005 0.02655 0.02985 0.05639 1.37797 D28 0.23476 0.00081 0.01978 0.03319 0.05297 0.28773 D29 2.35375 0.00213 0.02733 0.03565 0.06299 2.41674 D30 -1.84215 -0.00025 0.02406 0.03807 0.06211 -1.78003 D31 0.01019 0.00009 0.00169 -0.00173 -0.00004 0.01015 D32 -3.13740 0.00011 0.00288 -0.00053 0.00235 -3.13505 D33 -3.12482 -0.00013 0.00076 -0.00301 -0.00223 -3.12706 D34 0.01077 -0.00011 0.00195 -0.00180 0.00016 0.01093 D35 1.03803 -0.00141 0.00667 -0.00474 0.00191 1.03994 D36 -0.98936 -0.00069 0.01135 -0.00111 0.01021 -0.97915 D37 -3.09358 -0.00072 0.01309 -0.00436 0.00875 -3.08483 D38 1.16222 0.00001 0.01776 -0.00074 0.01705 1.17927 D39 -1.07552 0.00010 0.00774 -0.00434 0.00340 -1.07211 D40 -3.10290 0.00082 0.01241 -0.00072 0.01170 -3.09120 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.277081 0.001800 NO RMS Displacement 0.069451 0.001200 NO Predicted change in Energy=-4.654924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928121 0.365392 -0.433716 2 6 0 -1.848532 1.243476 -0.340413 3 6 0 -0.609453 0.808161 0.160525 4 6 0 -0.460462 -0.535138 0.549920 5 6 0 -1.549313 -1.417339 0.445406 6 6 0 -2.778207 -0.968500 -0.037952 7 1 0 0.373819 2.435532 1.185353 8 1 0 -3.883217 0.717316 -0.819261 9 1 0 -1.969811 2.277416 -0.662876 10 6 0 0.489994 1.826794 0.266384 11 6 0 0.848858 -1.027273 1.050858 12 1 0 -1.433157 -2.458903 0.739381 13 1 0 -3.618328 -1.657483 -0.109856 14 1 0 0.921926 -2.131715 1.028557 15 8 0 1.839054 1.300929 0.375139 16 8 0 1.935231 -0.642755 -1.353396 17 16 0 2.191770 -0.302914 0.044629 18 1 0 0.506101 2.486849 -0.625928 19 1 0 1.003422 -0.732444 2.106886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394723 0.000000 3 C 2.434213 1.405616 0.000000 4 C 2.804966 2.425469 1.406513 0.000000 5 C 2.419111 2.790517 2.432560 1.405275 0.000000 6 C 1.399418 2.418392 2.810590 2.430090 1.394730 7 H 4.220151 2.947508 2.159961 3.150347 4.369276 8 H 1.088441 2.155478 3.418445 3.893398 3.406354 9 H 2.150979 1.089827 2.165012 3.414597 3.880248 10 C 3.782770 2.485390 1.502532 2.561734 3.836042 11 C 4.290576 3.790495 2.507625 1.485750 2.503986 12 H 3.404073 3.878931 3.418665 2.164001 1.088471 13 H 2.161780 3.406010 3.899467 3.415711 2.155646 14 H 4.816290 4.576181 3.426583 2.165444 2.637692 15 O 4.924981 3.756808 2.506804 2.947791 4.344531 16 O 5.051174 4.347512 3.297352 3.061624 3.997213 17 S 5.185434 4.343226 3.015753 2.709905 3.924062 18 H 4.041214 2.678019 2.163553 3.383677 4.540393 19 H 4.808007 4.245842 2.960262 2.146166 3.121867 6 7 8 9 10 6 C 0.000000 7 H 4.797831 0.000000 8 H 2.161820 5.009302 0.000000 9 H 3.402941 2.988905 2.473761 0.000000 10 C 4.311314 1.108405 4.640533 2.667813 0.000000 11 C 3.787421 3.497824 5.378984 4.669342 2.981591 12 H 2.152837 5.236368 4.303548 4.968605 4.721168 13 H 1.088885 5.862387 2.492608 4.301962 5.400005 14 H 4.022623 4.602690 5.883945 5.537466 4.054290 15 O 5.161401 2.022544 5.874656 4.066750 1.452007 16 O 4.904385 4.284753 5.999119 4.924791 3.288019 17 S 5.015027 3.479265 6.220341 4.947466 2.735118 18 H 4.803315 1.816830 4.736532 2.485029 1.110024 19 H 4.353938 3.358824 5.877362 5.056773 3.193862 11 12 13 14 15 11 C 0.000000 12 H 2.711857 0.000000 13 H 4.658344 2.477589 0.000000 14 H 1.107081 2.395222 4.704762 0.000000 15 O 2.618705 4.997637 6.226592 3.612634 0.000000 16 O 2.666177 4.361668 5.780837 2.986217 2.602882 17 S 1.827733 4.274467 5.967911 2.434160 1.675099 18 H 3.908727 5.485002 5.869645 4.923552 2.045802 19 H 1.107253 3.284456 5.208668 1.768444 2.798542 16 17 18 19 16 O 0.000000 17 S 1.461430 0.000000 18 H 3.516538 3.327747 0.000000 19 H 3.584671 2.418589 4.251994 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 -2.968195 0.486964 -0.402927 2 6 0 -1.854313 1.311108 -0.243850 3 6 0 -0.624838 0.782482 0.185918 4 6 0 -0.521181 -0.597792 0.435679 5 6 0 -1.644657 -1.424558 0.265223 6 6 0 -2.863149 -0.884632 -0.145906 7 1 0 0.436795 2.261130 1.348658 8 1 0 -3.915250 0.910660 -0.731975 9 1 0 -1.941065 2.376043 -0.458584 10 6 0 0.514485 1.744370 0.371169 11 6 0 0.776293 -1.185477 0.858340 12 1 0 -1.563782 -2.494011 0.450958 13 1 0 -3.730162 -1.531678 -0.269566 14 1 0 0.806536 -2.283963 0.724021 15 8 0 1.843960 1.161262 0.399521 16 8 0 1.837193 -0.600334 -1.516654 17 16 0 2.129400 -0.412869 -0.097059 18 1 0 0.541334 2.490046 -0.450658 19 1 0 0.959297 -1.004536 1.935271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079648 0.7766622 0.6521229 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 344.2158178814 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.014255 0.001706 0.001418 Ang= -1.65 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) = -0.771279784205E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9978 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 0.000070852 0.000277964 -0.000114523 2 6 0.000147189 0.000231011 0.000112475 3 6 -0.001433944 0.000279204 0.000130599 4 6 0.000860430 0.000319284 0.000033276 5 6 -0.000554733 -0.000035730 -0.000137771 6 6 0.000233802 -0.000230038 0.000331763 7 1 0.001494254 0.000205455 0.000307598 8 1 -0.000038788 -0.000164077 0.000013251 9 1 0.000037459 0.000046570 0.000132566 10 6 0.008361262 -0.006224620 -0.000875590 11 6 -0.000547241 -0.002359687 0.000568581 12 1 0.000148689 0.000005069 0.000053725 13 1 -0.000059878 0.000085776 -0.000198519 14 1 -0.000236544 0.001007553 -0.000163335 15 8 -0.011586826 0.005061685 -0.000608721 16 8 0.000129845 -0.000087029 0.001028087 17 16 0.000952026 0.001299786 -0.001164737 18 1 0.001734727 0.000020281 0.000586705 19 1 0.000287419 0.000261542 -0.000035430 ------------------------------------------------------------------- Cartesian Forces: Max 0.011586826 RMS 0.002262260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035077536 RMS 0.008159416 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 17 16 DE= 1.08D-04 DEPred=-4.65D-05 R=-2.33D+00 Trust test=-2.33D+00 RLast= 3.28D-01 DXMaxT set to 1.55D-01 ITU= -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55407. Iteration 1 RMS(Cart)= 0.03842876 RMS(Int)= 0.00091856 Iteration 2 RMS(Cart)= 0.00094477 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 0.00251 0.00137 0.00000 0.00137 2.63701 R2 2.64452 0.00416 -0.00068 0.00000 -0.00068 2.64383 R3 2.05686 -0.00002 0.00000 0.00000 0.00000 2.05686 R4 2.65623 -0.00162 -0.00216 0.00000 -0.00216 2.65407 R5 2.05947 0.00000 -0.00032 0.00000 -0.00032 2.05915 R6 2.65792 -0.01044 0.00192 0.00000 0.00192 2.65985 R7 2.83937 0.00442 -0.00225 0.00000 -0.00225 2.83712 R8 2.65558 -0.00231 -0.00142 0.00000 -0.00142 2.65416 R9 2.80766 -0.01154 -0.00034 0.00000 -0.00034 2.80733 R10 2.63566 0.00131 0.00119 0.00000 0.00119 2.63685 R11 2.05691 0.00003 -0.00013 0.00000 -0.00013 2.05678 R12 2.05770 0.00001 0.00020 0.00000 0.00020 2.05789 R13 2.09458 0.00021 0.00068 0.00000 0.00068 2.09526 R14 2.09764 -0.00043 -0.00051 0.00000 -0.00051 2.09713 R15 2.09208 -0.00102 -0.00086 0.00000 -0.00086 2.09122 R16 3.45392 -0.00482 0.00486 0.00000 0.00486 3.45877 R17 2.09241 0.00008 -0.00122 0.00000 -0.00122 2.09119 R18 3.16548 0.00717 0.00038 0.00000 0.00038 3.16586 R19 2.76170 -0.00099 -0.00201 0.00000 -0.00201 2.75970 A1 2.09238 0.00128 0.00054 0.00000 0.00054 2.09292 A2 2.09366 -0.00047 -0.00051 0.00000 -0.00051 2.09315 A3 2.09713 -0.00081 -0.00004 0.00000 -0.00004 2.09709 A4 2.10738 -0.00438 -0.00180 0.00000 -0.00180 2.10558 A5 2.08445 0.00227 0.00052 0.00000 0.00052 2.08497 A6 2.09135 0.00211 0.00128 0.00000 0.00128 2.09263 A7 2.08039 0.00140 0.00164 0.00000 0.00164 2.08203 A8 2.04900 0.01729 0.01051 0.00000 0.01051 2.05951 A9 2.15371 -0.01866 -0.01218 0.00000 -0.01218 2.14153 A10 2.09082 0.00805 0.00003 0.00000 0.00003 2.09085 A11 2.09791 -0.03472 -0.00553 0.00000 -0.00553 2.09239 A12 2.09434 0.02665 0.00544 0.00000 0.00545 2.09979 A13 2.10186 -0.00655 -0.00139 0.00000 -0.00139 2.10047 A14 2.09203 0.00311 0.00111 0.00000 0.00111 2.09314 A15 2.08928 0.00344 0.00027 0.00000 0.00027 2.08955 A16 2.09340 0.00020 0.00097 0.00000 0.00097 2.09437 A17 2.09646 -0.00028 -0.00023 0.00000 -0.00023 2.09623 A18 2.09332 0.00007 -0.00075 0.00000 -0.00075 2.09257 A19 1.93269 0.00216 0.00152 0.00000 0.00152 1.93421 A20 1.93597 0.00284 0.00725 0.00000 0.00725 1.94322 A21 1.91923 -0.00089 -0.00371 0.00000 -0.00370 1.91553 A22 1.96256 0.01436 0.00140 0.00000 0.00142 1.96398 A23 1.90773 -0.03508 -0.00752 0.00000 -0.00752 1.90022 A24 1.93519 0.00492 0.00301 0.00000 0.00301 1.93820 A25 1.91324 0.01481 -0.00096 0.00000 -0.00096 1.91228 A26 1.85005 -0.00369 0.00163 0.00000 0.00163 1.85168 A27 1.89333 0.00605 0.00278 0.00000 0.00277 1.89611 A28 1.68718 -0.02202 0.00514 0.00000 0.00514 1.69232 A29 1.88127 -0.00038 -0.00291 0.00000 -0.00291 1.87836 A30 1.95458 0.00079 0.00305 0.00000 0.00305 1.95763 D1 -0.01106 -0.00037 -0.00021 0.00000 -0.00021 -0.01127 D2 3.12773 -0.00100 -0.00043 0.00000 -0.00044 3.12729 D3 3.13664 0.00022 0.00018 0.00000 0.00018 3.13682 D4 -0.00776 -0.00041 -0.00005 0.00000 -0.00005 -0.00781 D5 -0.00284 0.00046 -0.00012 0.00000 -0.00012 -0.00296 D6 -3.14082 0.00050 0.00121 0.00000 0.00121 -3.13961 D7 3.13264 -0.00012 -0.00051 0.00000 -0.00051 3.13213 D8 -0.00534 -0.00009 0.00082 0.00000 0.00082 -0.00452 D9 0.01744 -0.00056 0.00064 0.00000 0.00064 0.01808 D10 -3.11054 -0.00231 0.00268 0.00000 0.00267 -3.10787 D11 -3.12133 0.00007 0.00086 0.00000 0.00087 -3.12047 D12 0.03387 -0.00168 0.00291 0.00000 0.00290 0.03677 D13 -0.01004 0.00136 -0.00074 0.00000 -0.00074 -0.01078 D14 3.11518 0.00073 -0.00383 0.00000 -0.00384 3.11134 D15 3.11708 0.00353 -0.00267 0.00000 -0.00268 3.11440 D16 -0.04089 0.00290 -0.00577 0.00000 -0.00578 -0.04667 D17 1.41366 0.00219 0.08069 0.00000 0.08068 1.49435 D18 -0.72233 -0.00013 0.07931 0.00000 0.07932 -0.64301 D19 -1.71370 0.00018 0.08267 0.00000 0.08267 -1.63103 D20 2.43350 -0.00215 0.08130 0.00000 0.08130 2.51480 D21 -0.00363 -0.00133 0.00040 0.00000 0.00040 -0.00323 D22 3.13357 -0.00078 -0.00082 0.00000 -0.00082 3.13276 D23 -3.12888 -0.00012 0.00363 0.00000 0.00362 -3.12526 D24 0.00832 0.00043 0.00241 0.00000 0.00240 0.01072 D25 -2.83745 0.00522 -0.02618 0.00000 -0.02618 -2.86364 D26 -0.70844 0.00894 -0.03173 0.00000 -0.03173 -0.74018 D27 1.37797 -0.00288 -0.03125 0.00000 -0.03124 1.34673 D28 0.28773 0.00441 -0.02935 0.00000 -0.02935 0.25838 D29 2.41674 0.00813 -0.03490 0.00000 -0.03490 2.38184 D30 -1.78003 -0.00369 -0.03442 0.00000 -0.03441 -1.81444 D31 0.01015 0.00038 0.00002 0.00000 0.00002 0.01017 D32 -3.13505 0.00035 -0.00130 0.00000 -0.00130 -3.13635 D33 -3.12706 -0.00016 0.00124 0.00000 0.00123 -3.12582 D34 0.01093 -0.00020 -0.00009 0.00000 -0.00009 0.01084 D35 1.03994 -0.01359 -0.00106 0.00000 -0.00105 1.03889 D36 -0.97915 -0.00526 -0.00566 0.00000 -0.00565 -0.98480 D37 -3.08483 -0.00912 -0.00485 0.00000 -0.00485 -3.08968 D38 1.17927 -0.00079 -0.00944 0.00000 -0.00945 1.16982 D39 -1.07211 -0.00220 -0.00189 0.00000 -0.00189 -1.07400 D40 -3.09120 0.00612 -0.00648 0.00000 -0.00649 -3.09769 Item Value Threshold Converged? Maximum Force 0.035078 0.000450 NO RMS Force 0.008159 0.000300 NO Maximum Displacement 0.153543 0.001800 NO RMS Displacement 0.038484 0.001200 NO Predicted change in Energy=-1.310715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924486 0.361597 -0.448055 2 6 0 -1.848607 1.244660 -0.348254 3 6 0 -0.613667 0.813407 0.163102 4 6 0 -0.462207 -0.529644 0.556058 5 6 0 -1.546233 -1.415796 0.445132 6 6 0 -2.772996 -0.970694 -0.048792 7 1 0 0.416047 2.374256 1.244891 8 1 0 -3.877709 0.709329 -0.841954 9 1 0 -1.970893 2.277309 -0.673878 10 6 0 0.490148 1.823691 0.285336 11 6 0 0.849418 -1.009277 1.062534 12 1 0 -1.429098 -2.456746 0.740626 13 1 0 -3.610006 -1.662926 -0.127072 14 1 0 0.923091 -2.113423 1.069712 15 8 0 1.832585 1.302132 0.293887 16 8 0 1.905742 -0.704909 -1.364939 17 16 0 2.179105 -0.313048 0.015058 18 1 0 0.476148 2.541460 -0.560931 19 1 0 1.015191 -0.683979 2.107178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395448 0.000000 3 C 2.432597 1.404472 0.000000 4 C 2.804527 2.426528 1.407530 0.000000 5 C 2.420018 2.792654 2.432810 1.404522 0.000000 6 C 1.399057 2.419084 2.809025 2.429016 1.395359 7 H 4.251590 2.990444 2.160283 3.111021 4.342193 8 H 1.088443 2.155823 3.416861 3.892961 3.407129 9 H 2.151811 1.089656 2.164626 3.415825 3.882209 10 C 3.786199 2.491282 1.501340 2.553126 3.829707 11 C 4.289933 3.788125 2.504351 1.485573 2.507107 12 H 3.404733 3.880986 3.419410 2.163947 1.088400 13 H 2.161403 3.406685 3.898009 3.414621 2.155841 14 H 4.820081 4.579264 3.427813 2.165929 2.640898 15 O 4.905589 3.737221 2.498020 2.947915 4.338942 16 O 5.030826 4.350817 3.314758 3.054199 3.962052 17 S 5.168777 4.333695 3.015028 2.704834 3.908857 18 H 4.040897 2.670469 2.167507 3.399978 4.556540 19 H 4.810769 4.236760 2.945297 2.147672 3.139880 6 7 8 9 10 6 C 0.000000 7 H 4.799198 0.000000 8 H 2.161475 5.056010 0.000000 9 H 3.403473 3.064075 2.474421 0.000000 10 C 4.309100 1.108764 4.646585 2.680034 0.000000 11 C 3.789251 3.416044 5.378328 4.665933 2.959531 12 H 2.153508 5.195904 4.303985 4.970477 4.713060 13 H 1.088989 5.864317 2.492050 4.302458 5.397948 14 H 4.027150 4.519629 5.888130 5.540197 4.037766 15 O 5.147285 2.015052 5.852264 4.044005 1.440220 16 O 4.867595 4.302518 5.976779 4.939584 3.334836 17 S 4.995987 3.441288 6.201993 4.940351 2.737021 18 H 4.811907 1.814542 4.731991 2.463847 1.109755 19 H 4.368155 3.233467 5.880404 5.041845 3.143754 11 12 13 14 15 11 C 0.000000 12 H 2.718534 0.000000 13 H 4.661425 2.477784 0.000000 14 H 1.106624 2.399783 4.710011 0.000000 15 O 2.626794 4.996730 6.212131 3.618716 0.000000 16 O 2.664787 4.315495 5.733550 2.979437 2.604855 17 S 1.830303 4.259228 5.946107 2.435410 1.675300 18 H 3.922079 5.505095 5.878924 4.952443 2.026467 19 H 1.106608 3.314319 5.229021 1.768651 2.810835 16 17 18 19 16 O 0.000000 17 S 1.460368 0.000000 18 H 3.637180 3.373432 0.000000 19 H 3.584566 2.422654 4.220524 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 -2.960004 0.474359 -0.420816 2 6 0 -1.853178 1.308272 -0.257101 3 6 0 -0.627394 0.790832 0.192619 4 6 0 -0.517256 -0.587141 0.457576 5 6 0 -1.632472 -1.422826 0.282629 6 6 0 -2.849387 -0.893492 -0.148589 7 1 0 0.469157 2.209721 1.397257 8 1 0 -3.905638 0.888471 -0.765773 9 1 0 -1.943987 2.370142 -0.484113 10 6 0 0.512015 1.748343 0.389958 11 6 0 0.783434 -1.154812 0.896756 12 1 0 -1.547480 -2.489993 0.478959 13 1 0 -3.710661 -1.547401 -0.277072 14 1 0 0.819139 -2.256699 0.800899 15 8 0 1.835701 1.184094 0.329044 16 8 0 1.818558 -0.661823 -1.508772 17 16 0 2.122830 -0.408858 -0.103033 18 1 0 0.511938 2.541549 -0.386173 19 1 0 0.973619 -0.933433 1.964184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938116 0.7811811 0.6552553 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 344.3626904107 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006374 0.000761 0.000706 Ang= -0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007881 -0.000946 -0.000713 Ang= 0.91 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) = -0.772772876261E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9978 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 0.000139027 0.000408414 -0.000096461 2 6 -0.000001714 0.000069441 0.000131353 3 6 -0.001381715 -0.000378057 0.000035018 4 6 0.000591427 0.000456207 0.000126490 5 6 -0.000575783 -0.000004722 -0.000228912 6 6 0.000291430 -0.000337554 0.000317078 7 1 0.000465878 0.000476968 0.000558377 8 1 -0.000035136 -0.000159365 0.000012029 9 1 0.000064541 0.000084178 0.000126924 10 6 0.003504334 -0.002862041 -0.001462134 11 6 -0.000361424 -0.002044937 0.000280654 12 1 0.000151429 0.000013858 0.000069331 13 1 -0.000048515 0.000104084 -0.000152186 14 1 -0.000256266 0.000895228 -0.000089011 15 8 -0.004163072 0.001261722 0.000442212 16 8 0.000124935 -0.000119809 0.000796806 17 16 0.000496985 0.001418922 -0.000863418 18 1 0.000682845 0.000467112 0.000036821 19 1 0.000310793 0.000250350 -0.000040972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163072 RMS 0.000990433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012271108 RMS 0.002931889 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 17 16 18 ITU= 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.01002 0.01332 0.01749 0.02020 Eigenvalues --- 0.02067 0.02095 0.02116 0.02129 0.02172 Eigenvalues --- 0.02671 0.04742 0.06408 0.07511 0.09047 Eigenvalues --- 0.09699 0.10756 0.14248 0.15994 0.16000 Eigenvalues --- 0.16005 0.16263 0.17840 0.18232 0.21996 Eigenvalues --- 0.22352 0.23247 0.24246 0.25059 0.26018 Eigenvalues --- 0.31648 0.33426 0.34096 0.34812 0.34829 Eigenvalues --- 0.34937 0.34998 0.35276 0.35555 0.37173 Eigenvalues --- 0.39358 0.40925 0.41329 0.43379 0.44724 Eigenvalues --- 0.46282 0.46761 0.57336 0.92148 1.23992 Eigenvalues --- 14.01792 RFO step: Lambda=-1.99599148D-04 EMin= 1.72291289D-03 Quartic linear search produced a step of -0.00129. Iteration 1 RMS(Cart)= 0.03573653 RMS(Int)= 0.00074277 Iteration 2 RMS(Cart)= 0.00075485 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 0.00072 0.00000 -0.00373 -0.00373 2.63329 R2 2.64383 0.00159 0.00000 0.00329 0.00329 2.64712 R3 2.05686 -0.00002 0.00000 -0.00015 -0.00015 2.05671 R4 2.65407 -0.00071 0.00000 0.00230 0.00230 2.65636 R5 2.05915 0.00003 0.00000 0.00065 0.00065 2.05980 R6 2.65985 -0.00359 0.00000 -0.00387 -0.00387 2.65598 R7 2.83712 0.00206 0.00000 0.00554 0.00554 2.84266 R8 2.65416 -0.00067 0.00000 0.00325 0.00325 2.65741 R9 2.80733 -0.00375 0.00000 0.00018 0.00018 2.80751 R10 2.63685 0.00029 0.00000 -0.00372 -0.00372 2.63312 R11 2.05678 0.00002 0.00000 0.00031 0.00031 2.05709 R12 2.05789 -0.00002 0.00000 -0.00029 -0.00029 2.05760 R13 2.09526 0.00069 0.00000 0.00218 0.00218 2.09744 R14 2.09713 0.00027 0.00000 0.00253 0.00253 2.09967 R15 2.09122 -0.00091 0.00000 -0.00441 -0.00441 2.08681 R16 3.45877 -0.00181 0.00001 0.00455 0.00456 3.46333 R17 2.09119 0.00008 0.00000 0.00116 0.00116 2.09235 R18 3.16586 0.00215 0.00000 -0.00823 -0.00823 3.15763 R19 2.75970 -0.00074 0.00000 0.00121 0.00121 2.76090 A1 2.09292 0.00043 0.00000 -0.00074 -0.00074 2.09218 A2 2.09315 -0.00005 0.00000 0.00345 0.00345 2.09660 A3 2.09709 -0.00038 0.00000 -0.00272 -0.00271 2.09438 A4 2.10558 -0.00159 0.00000 0.00046 0.00046 2.10604 A5 2.08497 0.00090 0.00000 0.00295 0.00296 2.08792 A6 2.09263 0.00068 0.00000 -0.00341 -0.00341 2.08922 A7 2.08203 0.00071 0.00000 0.00114 0.00112 2.08315 A8 2.05951 0.00586 0.00001 -0.00739 -0.00739 2.05212 A9 2.14153 -0.00656 -0.00001 0.00640 0.00637 2.14791 A10 2.09085 0.00258 0.00000 -0.00183 -0.00183 2.08901 A11 2.09239 -0.01174 -0.00001 0.00724 0.00724 2.09963 A12 2.09979 0.00915 0.00001 -0.00541 -0.00540 2.09439 A13 2.10047 -0.00224 0.00000 0.00139 0.00138 2.10186 A14 2.09314 0.00095 0.00000 -0.00420 -0.00420 2.08895 A15 2.08955 0.00129 0.00000 0.00282 0.00282 2.09238 A16 2.09437 0.00011 0.00000 -0.00030 -0.00031 2.09406 A17 2.09623 -0.00022 0.00000 -0.00281 -0.00281 2.09342 A18 2.09257 0.00011 0.00000 0.00312 0.00312 2.09570 A19 1.93421 0.00073 0.00000 -0.00371 -0.00372 1.93049 A20 1.94322 0.00132 0.00001 -0.00582 -0.00582 1.93740 A21 1.91553 -0.00056 0.00000 0.00190 0.00187 1.91740 A22 1.96398 0.00476 0.00000 -0.00007 -0.00011 1.96387 A23 1.90022 -0.01227 -0.00001 0.00595 0.00592 1.90614 A24 1.93820 0.00199 0.00000 -0.00008 -0.00007 1.93813 A25 1.91228 0.00593 0.00000 0.00635 0.00634 1.91862 A26 1.85168 -0.00124 0.00000 0.00106 0.00108 1.85276 A27 1.89611 0.00127 0.00000 -0.01389 -0.01388 1.88223 A28 1.69232 -0.00935 0.00001 -0.00290 -0.00290 1.68942 A29 1.87836 -0.00025 0.00000 -0.00227 -0.00227 1.87609 A30 1.95763 0.00107 0.00000 0.00567 0.00567 1.96330 D1 -0.01127 -0.00018 0.00000 0.00123 0.00123 -0.01004 D2 3.12729 -0.00052 0.00000 0.00223 0.00224 3.12953 D3 3.13682 0.00014 0.00000 0.00193 0.00193 3.13875 D4 -0.00781 -0.00020 0.00000 0.00294 0.00294 -0.00487 D5 -0.00296 0.00027 0.00000 0.00406 0.00405 0.00109 D6 -3.13961 0.00027 0.00000 0.00240 0.00240 -3.13721 D7 3.13213 -0.00005 0.00000 0.00337 0.00337 3.13550 D8 -0.00452 -0.00005 0.00000 0.00171 0.00172 -0.00280 D9 0.01808 -0.00035 0.00000 -0.00852 -0.00853 0.00955 D10 -3.10787 -0.00127 0.00000 -0.01895 -0.01891 -3.12678 D11 -3.12047 -0.00001 0.00000 -0.00954 -0.00955 -3.13002 D12 0.03677 -0.00093 0.00000 -0.01997 -0.01993 0.01684 D13 -0.01078 0.00078 0.00000 0.01059 0.01058 -0.00020 D14 3.11134 0.00047 0.00000 0.01112 0.01110 3.12244 D15 3.11440 0.00187 0.00000 0.02140 0.02143 3.13583 D16 -0.04667 0.00155 -0.00001 0.02193 0.02195 -0.02472 D17 1.49435 0.00092 0.00008 -0.07317 -0.07309 1.42126 D18 -0.64301 0.00019 0.00008 -0.06892 -0.06885 -0.71185 D19 -1.63103 -0.00011 0.00009 -0.08393 -0.08383 -1.71486 D20 2.51480 -0.00084 0.00008 -0.07967 -0.07959 2.43521 D21 -0.00323 -0.00072 0.00000 -0.00545 -0.00544 -0.00866 D22 3.13276 -0.00040 0.00000 -0.00276 -0.00276 3.13000 D23 -3.12526 -0.00017 0.00000 -0.00612 -0.00610 -3.13136 D24 0.01072 0.00015 0.00000 -0.00343 -0.00343 0.00730 D25 -2.86364 0.00225 -0.00003 0.01559 0.01556 -2.84808 D26 -0.74018 0.00432 -0.00003 0.02774 0.02771 -0.71246 D27 1.34673 -0.00071 -0.00003 0.01434 0.01431 1.36103 D28 0.25838 0.00186 -0.00003 0.01616 0.01613 0.27451 D29 2.38184 0.00393 -0.00004 0.02832 0.02828 2.41012 D30 -1.81444 -0.00110 -0.00004 0.01492 0.01488 -1.79956 D31 0.01017 0.00018 0.00000 -0.00193 -0.00193 0.00825 D32 -3.13635 0.00018 0.00000 -0.00029 -0.00029 -3.13664 D33 -3.12582 -0.00014 0.00000 -0.00459 -0.00459 -3.13041 D34 0.01084 -0.00014 0.00000 -0.00295 -0.00295 0.00789 D35 1.03889 -0.00464 0.00000 -0.00868 -0.00869 1.03019 D36 -0.98480 -0.00188 -0.00001 -0.01299 -0.01301 -0.99781 D37 -3.08968 -0.00291 -0.00001 -0.00079 -0.00077 -3.09045 D38 1.16982 -0.00015 -0.00001 -0.00510 -0.00509 1.16473 D39 -1.07400 -0.00046 0.00000 -0.00377 -0.00378 -1.07778 D40 -3.09769 0.00230 -0.00001 -0.00809 -0.00810 -3.10578 Item Value Threshold Converged? Maximum Force 0.012271 0.000450 NO RMS Force 0.002932 0.000300 NO Maximum Displacement 0.131020 0.001800 NO RMS Displacement 0.035816 0.001200 NO Predicted change in Energy=-1.026610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931038 0.367381 -0.430792 2 6 0 -1.854735 1.246844 -0.331334 3 6 0 -0.614476 0.808920 0.164584 4 6 0 -0.462304 -0.533682 0.551431 5 6 0 -1.549205 -1.418726 0.438030 6 6 0 -2.776854 -0.970422 -0.045121 7 1 0 0.389242 2.429273 1.182970 8 1 0 -3.888189 0.716512 -0.813558 9 1 0 -1.975906 2.284237 -0.643163 10 6 0 0.494005 1.821311 0.260299 11 6 0 0.846098 -1.024809 1.055506 12 1 0 -1.428158 -2.461101 0.727463 13 1 0 -3.615921 -1.659592 -0.126197 14 1 0 0.918231 -2.126650 1.041370 15 8 0 1.831267 1.303503 0.359703 16 8 0 1.945265 -0.664565 -1.345550 17 16 0 2.192474 -0.297659 0.046861 18 1 0 0.504641 2.485627 -0.630264 19 1 0 1.007137 -0.719001 2.107404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393477 0.000000 3 C 2.432260 1.405686 0.000000 4 C 2.805588 2.426605 1.405485 0.000000 5 C 2.419605 2.791153 2.431234 1.406242 0.000000 6 C 1.400797 2.418366 2.808187 2.429764 1.393388 7 H 4.228462 2.954097 2.161042 3.146915 4.372597 8 H 1.088365 2.156090 3.417966 3.893952 3.405371 9 H 2.152142 1.090001 2.163910 3.414486 3.881106 10 C 3.784500 2.489302 1.504270 2.558374 3.834597 11 C 4.291158 3.791864 2.507904 1.485670 2.504780 12 H 3.405952 3.879675 3.416423 2.163054 1.088563 13 H 2.161125 3.404590 3.897021 3.416453 2.155848 14 H 4.817087 4.577568 3.425715 2.164132 2.636934 15 O 4.917393 3.750647 2.502867 2.944907 4.340997 16 O 5.067547 4.372885 3.317219 3.067908 3.995152 17 S 5.188527 4.348382 3.019495 2.712590 3.925553 18 H 4.041120 2.681529 2.166922 3.383432 4.539109 19 H 4.809562 4.242912 2.956133 2.148174 3.132301 6 7 8 9 10 6 C 0.000000 7 H 4.805236 0.000000 8 H 2.161321 5.021562 0.000000 9 H 3.404699 2.991609 2.478633 0.000000 10 C 4.311099 1.109916 4.645145 2.670395 0.000000 11 C 3.786835 3.486495 5.379504 4.668937 2.976025 12 H 2.153599 5.237001 4.303919 4.969595 4.717203 13 H 1.088835 5.871462 2.488467 4.302405 5.399774 14 H 4.021316 4.588716 5.884386 5.538015 4.046781 15 O 5.154551 2.006131 5.867987 4.057357 1.437454 16 O 4.907450 4.287943 6.018270 4.956245 3.296133 17 S 5.015505 3.461004 6.224414 4.951537 2.724039 18 H 4.801550 1.817775 4.739232 2.488743 1.111095 19 H 4.360638 3.338862 5.878514 5.048128 3.182496 11 12 13 14 15 11 C 0.000000 12 H 2.709757 0.000000 13 H 4.659290 2.481422 0.000000 14 H 1.104290 2.390803 4.705304 0.000000 15 O 2.622162 4.993129 6.219958 3.614450 0.000000 16 O 2.665148 4.347977 5.779592 2.981590 2.606564 17 S 1.832714 4.272315 5.968439 2.440891 1.670946 18 H 3.909166 5.481720 5.866511 4.923263 2.034057 19 H 1.107223 3.296940 5.219803 1.767996 2.797171 16 17 18 19 16 O 0.000000 17 S 1.461007 0.000000 18 H 3.537053 3.324750 0.000000 19 H 3.578539 2.414205 4.244639 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 -2.971030 0.483710 -0.402463 2 6 0 -1.861492 1.310858 -0.239588 3 6 0 -0.630447 0.783339 0.187266 4 6 0 -0.521800 -0.595056 0.439475 5 6 0 -1.642358 -1.426025 0.262394 6 6 0 -2.860214 -0.889869 -0.151000 7 1 0 0.448744 2.260543 1.337623 8 1 0 -3.920658 0.901930 -0.730850 9 1 0 -1.949238 2.377291 -0.447252 10 6 0 0.516096 1.741931 0.358634 11 6 0 0.775498 -1.178687 0.867968 12 1 0 -1.555281 -2.495230 0.447292 13 1 0 -3.725379 -1.537891 -0.281841 14 1 0 0.806616 -2.275778 0.745988 15 8 0 1.834730 1.170121 0.381285 16 8 0 1.848438 -0.625474 -1.508114 17 16 0 2.131422 -0.404730 -0.091875 18 1 0 0.536945 2.488960 -0.463586 19 1 0 0.964642 -0.982544 1.941138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0095965 0.7764035 0.6512092 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 344.2477981097 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004984 0.001278 -0.000007 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) = -0.773859424912E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9978 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 -0.000346455 -0.000614143 0.000018898 2 6 0.000629865 0.000769814 0.000199880 3 6 0.000304124 0.000773384 -0.000228223 4 6 0.000586033 -0.000289020 -0.000172357 5 6 0.000226864 -0.000166978 0.000453804 6 6 -0.000429507 0.000448957 -0.000038298 7 1 0.000336602 0.000708380 0.000133533 8 1 0.000010901 0.000031881 0.000004658 9 1 -0.000117827 -0.000125479 -0.000024586 10 6 0.001079687 -0.001998919 -0.000401844 11 6 0.000476955 0.000085529 0.000323569 12 1 -0.000091573 -0.000044562 -0.000047690 13 1 0.000009355 -0.000075677 -0.000111365 14 1 0.000095916 0.000068965 -0.000399430 15 8 -0.004314888 0.002113736 -0.000211787 16 8 0.000170877 0.000330506 0.000819075 17 16 0.000751484 -0.001938096 -0.001021394 18 1 0.000880734 -0.000052538 0.000532036 19 1 -0.000259145 -0.000025739 0.000171519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314888 RMS 0.000841817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010089398 RMS 0.002308819 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 17 16 18 19 DE= -1.09D-04 DEPred=-1.03D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.5995D-01 5.1453D-01 Trust test= 1.06D+00 RLast= 1.72D-01 DXMaxT set to 2.60D-01 ITU= 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.01011 0.01422 0.01739 0.02026 Eigenvalues --- 0.02064 0.02095 0.02118 0.02129 0.02171 Eigenvalues --- 0.02750 0.04968 0.06389 0.07368 0.09188 Eigenvalues --- 0.09703 0.10796 0.15161 0.15995 0.16000 Eigenvalues --- 0.16006 0.16426 0.17835 0.18757 0.21997 Eigenvalues --- 0.22491 0.23316 0.24405 0.24865 0.26399 Eigenvalues --- 0.32756 0.33423 0.34167 0.34812 0.34831 Eigenvalues --- 0.34893 0.34943 0.35001 0.35866 0.37388 Eigenvalues --- 0.39095 0.40728 0.42067 0.43010 0.44760 Eigenvalues --- 0.46280 0.46950 0.61757 0.91662 1.29460 Eigenvalues --- 9.36042 RFO step: Lambda=-1.02919090D-04 EMin= 2.10605911D-03 Quartic linear search produced a step of 0.15993. Iteration 1 RMS(Cart)= 0.01874568 RMS(Int)= 0.00017895 Iteration 2 RMS(Cart)= 0.00018271 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00121 -0.00060 0.00065 0.00005 2.63334 R2 2.64712 0.00085 0.00053 -0.00005 0.00048 2.64760 R3 2.05671 0.00000 -0.00002 0.00005 0.00003 2.05674 R4 2.65636 -0.00046 0.00037 0.00022 0.00059 2.65695 R5 2.05980 -0.00010 0.00010 -0.00021 -0.00011 2.05969 R6 2.65598 -0.00170 -0.00062 -0.00069 -0.00131 2.65467 R7 2.84266 0.00081 0.00089 0.00005 0.00093 2.84359 R8 2.65741 -0.00049 0.00052 0.00064 0.00116 2.65857 R9 2.80751 -0.00303 0.00003 0.00144 0.00147 2.80898 R10 2.63312 0.00080 -0.00060 0.00068 0.00009 2.63321 R11 2.05709 0.00002 0.00005 0.00009 0.00014 2.05723 R12 2.05760 0.00005 -0.00005 0.00011 0.00007 2.05767 R13 2.09744 0.00047 0.00035 0.00154 0.00189 2.09932 R14 2.09967 -0.00045 0.00041 0.00089 0.00130 2.10096 R15 2.08681 -0.00006 -0.00071 0.00041 -0.00030 2.08651 R16 3.46333 -0.00206 0.00073 -0.00327 -0.00254 3.46078 R17 2.09235 0.00012 0.00019 0.00060 0.00079 2.09314 R18 3.15763 0.00292 -0.00132 0.00336 0.00204 3.15967 R19 2.76090 -0.00089 0.00019 -0.00051 -0.00031 2.76059 A1 2.09218 0.00047 -0.00012 -0.00009 -0.00021 2.09197 A2 2.09660 -0.00027 0.00055 -0.00005 0.00050 2.09711 A3 2.09438 -0.00020 -0.00043 0.00015 -0.00029 2.09409 A4 2.10604 -0.00117 0.00007 -0.00024 -0.00017 2.10587 A5 2.08792 0.00044 0.00047 -0.00040 0.00007 2.08800 A6 2.08922 0.00073 -0.00055 0.00064 0.00010 2.08932 A7 2.08315 0.00027 0.00018 0.00075 0.00093 2.08408 A8 2.05212 0.00412 -0.00118 -0.00189 -0.00308 2.04904 A9 2.14791 -0.00439 0.00102 0.00114 0.00215 2.15006 A10 2.08901 0.00205 -0.00029 -0.00056 -0.00087 2.08815 A11 2.09963 -0.00910 0.00116 0.00175 0.00289 2.10251 A12 2.09439 0.00704 -0.00086 -0.00100 -0.00188 2.09251 A13 2.10186 -0.00175 0.00022 0.00028 0.00050 2.10236 A14 2.08895 0.00098 -0.00067 0.00024 -0.00044 2.08851 A15 2.09238 0.00076 0.00045 -0.00051 -0.00006 2.09231 A16 2.09406 0.00012 -0.00005 -0.00010 -0.00015 2.09391 A17 2.09342 -0.00004 -0.00045 0.00007 -0.00038 2.09305 A18 2.09570 -0.00008 0.00050 0.00003 0.00053 2.09622 A19 1.93049 0.00088 -0.00060 0.00164 0.00104 1.93153 A20 1.93740 0.00143 -0.00093 -0.00005 -0.00098 1.93641 A21 1.91740 -0.00072 0.00030 -0.00353 -0.00324 1.91416 A22 1.96387 0.00444 -0.00002 -0.00145 -0.00148 1.96239 A23 1.90614 -0.01009 0.00095 0.00386 0.00480 1.91094 A24 1.93813 0.00090 -0.00001 -0.00198 -0.00199 1.93613 A25 1.91862 0.00371 0.00101 -0.00231 -0.00130 1.91732 A26 1.85276 -0.00099 0.00017 0.00023 0.00040 1.85316 A27 1.88223 0.00239 -0.00222 0.00162 -0.00059 1.88164 A28 1.68942 -0.00809 -0.00046 -0.00064 -0.00110 1.68832 A29 1.87609 0.00025 -0.00036 0.00047 0.00010 1.87619 A30 1.96330 0.00013 0.00091 -0.00329 -0.00239 1.96091 D1 -0.01004 -0.00007 0.00020 0.00199 0.00218 -0.00786 D2 3.12953 -0.00017 0.00036 0.00060 0.00097 3.13049 D3 3.13875 0.00003 0.00031 0.00098 0.00129 3.14004 D4 -0.00487 -0.00007 0.00047 -0.00040 0.00007 -0.00479 D5 0.00109 0.00005 0.00065 -0.00030 0.00034 0.00144 D6 -3.13721 0.00014 0.00038 0.00090 0.00128 -3.13593 D7 3.13550 -0.00005 0.00054 0.00070 0.00123 3.13674 D8 -0.00280 0.00003 0.00027 0.00190 0.00218 -0.00063 D9 0.00955 -0.00005 -0.00136 -0.00153 -0.00290 0.00665 D10 -3.12678 -0.00036 -0.00302 -0.00255 -0.00556 -3.13234 D11 -3.13002 0.00006 -0.00153 -0.00015 -0.00168 -3.13169 D12 0.01684 -0.00026 -0.00319 -0.00116 -0.00434 0.01250 D13 -0.00020 0.00019 0.00169 -0.00058 0.00111 0.00090 D14 3.12244 0.00009 0.00178 0.01138 0.01317 3.13561 D15 3.13583 0.00055 0.00343 0.00048 0.00392 3.13974 D16 -0.02472 0.00045 0.00351 0.01244 0.01598 -0.00874 D17 1.42126 0.00025 -0.01169 -0.02866 -0.04035 1.38091 D18 -0.71185 -0.00043 -0.01101 -0.02526 -0.03627 -0.74813 D19 -1.71486 -0.00010 -0.01341 -0.02972 -0.04312 -1.75798 D20 2.43521 -0.00078 -0.01273 -0.02632 -0.03904 2.39617 D21 -0.00866 -0.00021 -0.00087 0.00225 0.00138 -0.00728 D22 3.13000 -0.00017 -0.00044 0.00166 0.00122 3.13122 D23 -3.13136 0.00006 -0.00098 -0.00970 -0.01066 3.14116 D24 0.00730 0.00011 -0.00055 -0.01029 -0.01082 -0.00353 D25 -2.84808 0.00141 0.00249 0.00523 0.00771 -2.84036 D26 -0.71246 0.00196 0.00443 0.00404 0.00848 -0.70399 D27 1.36103 -0.00091 0.00229 0.00727 0.00955 1.37059 D28 0.27451 0.00126 0.00258 0.01723 0.01982 0.29432 D29 2.41012 0.00181 0.00452 0.01605 0.02058 2.43070 D30 -1.79956 -0.00106 0.00238 0.01927 0.02165 -1.77791 D31 0.00825 0.00008 -0.00031 -0.00181 -0.00212 0.00613 D32 -3.13664 0.00000 -0.00005 -0.00302 -0.00307 -3.13970 D33 -3.13041 0.00004 -0.00073 -0.00122 -0.00195 -3.13236 D34 0.00789 -0.00005 -0.00047 -0.00243 -0.00290 0.00500 D35 1.03019 -0.00453 -0.00139 -0.01056 -0.01196 1.01824 D36 -0.99781 -0.00143 -0.00208 -0.00686 -0.00894 -1.00675 D37 -3.09045 -0.00327 -0.00012 -0.01133 -0.01145 -3.10190 D38 1.16473 -0.00017 -0.00081 -0.00762 -0.00843 1.15630 D39 -1.07778 -0.00117 -0.00060 -0.01138 -0.01199 -1.08977 D40 -3.10578 0.00194 -0.00129 -0.00767 -0.00897 -3.11475 Item Value Threshold Converged? Maximum Force 0.010089 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.063319 0.001800 NO RMS Displacement 0.018746 0.001200 NO Predicted change in Energy=-5.208477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935928 0.370664 -0.420074 2 6 0 -1.858379 1.248874 -0.322636 3 6 0 -0.614764 0.806793 0.161943 4 6 0 -0.460781 -0.536637 0.542639 5 6 0 -1.550168 -1.420097 0.433193 6 6 0 -2.780294 -0.969204 -0.041302 7 1 0 0.376087 2.455657 1.150865 8 1 0 -3.895406 0.721972 -0.794985 9 1 0 -1.980678 2.287961 -0.628113 10 6 0 0.494777 1.819642 0.247799 11 6 0 0.845688 -1.030932 1.050909 12 1 0 -1.428484 -2.463487 0.718956 13 1 0 -3.620129 -1.657537 -0.122013 14 1 0 0.919353 -2.132248 1.022927 15 8 0 1.824645 1.306402 0.382947 16 8 0 1.978772 -0.650620 -1.329896 17 16 0 2.202822 -0.291615 0.068307 18 1 0 0.519382 2.460224 -0.660554 19 1 0 0.995059 -0.738411 2.108730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393505 0.000000 3 C 2.432438 1.405998 0.000000 4 C 2.806486 2.426938 1.404793 0.000000 5 C 2.419757 2.790999 2.430555 1.406856 0.000000 6 C 1.401048 2.418459 2.808023 2.430687 1.393435 7 H 4.217166 2.936047 2.162985 3.166088 4.387138 8 H 1.088381 2.156436 3.418408 3.894866 3.405440 9 H 2.152164 1.089943 2.164202 3.414543 3.880903 10 C 3.783559 2.487672 1.504764 2.559701 3.835632 11 C 4.292887 3.794222 2.510063 1.486448 2.504625 12 H 3.406199 3.879607 3.415719 2.163397 1.088637 13 H 2.161150 3.404590 3.896892 3.417551 2.156240 14 H 4.817677 4.578026 3.425314 2.163660 2.636945 15 O 4.917672 3.750443 2.499833 2.940317 4.338857 16 O 5.101477 4.398452 3.328072 3.077466 4.019203 17 S 5.204218 4.361112 3.025568 2.716581 3.935930 18 H 4.045152 2.689853 2.167169 3.374844 4.531690 19 H 4.803910 4.242988 2.961277 2.147748 3.122547 6 7 8 9 10 6 C 0.000000 7 H 4.807669 0.000000 8 H 2.161385 5.003763 0.000000 9 H 3.404829 2.957571 2.479184 0.000000 10 C 4.311302 1.110914 4.643918 2.667287 0.000000 11 C 3.787411 3.519492 5.381261 4.671458 2.982264 12 H 2.153663 5.257472 4.304053 4.969485 4.718698 13 H 1.088870 5.874379 2.488117 4.302428 5.399998 14 H 4.021523 4.621730 5.885005 5.538445 4.049509 15 O 5.154011 2.002200 5.869247 4.057854 1.431862 16 O 4.940716 4.286226 6.056079 4.980462 3.285355 17 S 5.030168 3.472232 6.241876 4.963959 2.721588 18 H 4.799199 1.817083 4.746572 2.506198 1.111781 19 H 4.350769 3.391563 5.872045 5.050173 3.202651 11 12 13 14 15 11 C 0.000000 12 H 2.708185 0.000000 13 H 4.659603 2.481953 0.000000 14 H 1.104131 2.390493 4.705649 0.000000 15 O 2.620623 4.990773 6.219765 3.612955 0.000000 16 O 2.663972 4.369630 5.815544 2.975461 2.605287 17 S 1.831368 4.280976 5.984039 2.438549 1.672027 18 H 3.901763 5.471760 5.863577 4.907636 2.030741 19 H 1.107639 3.283431 5.207779 1.768469 2.801392 16 17 18 19 16 O 0.000000 17 S 1.460841 0.000000 18 H 3.500741 3.307239 0.000000 19 H 3.577645 2.412808 4.257518 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 -2.979859 0.483959 -0.392693 2 6 0 -1.869448 1.310333 -0.231600 3 6 0 -0.634522 0.779503 0.180721 4 6 0 -0.523038 -0.599653 0.423505 5 6 0 -1.645678 -1.429645 0.250195 6 6 0 -2.866629 -0.891521 -0.151506 7 1 0 0.432942 2.286552 1.306700 8 1 0 -3.932278 0.903786 -0.710838 9 1 0 -1.959066 2.378261 -0.430284 10 6 0 0.512565 1.739813 0.342922 11 6 0 0.773199 -1.186938 0.852917 12 1 0 -1.557176 -2.499869 0.428853 13 1 0 -3.732300 -1.538958 -0.282186 14 1 0 0.806132 -2.281892 0.714720 15 8 0 1.824977 1.170001 0.398758 16 8 0 1.877674 -0.611060 -1.501917 17 16 0 2.139046 -0.400901 -0.080097 18 1 0 0.544668 2.466351 -0.498010 19 1 0 0.951585 -1.006447 1.931095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0189567 0.7731606 0.6479359 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 344.1475441844 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001757 0.001214 -0.000865 Ang= -0.26 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) = -0.774641026467E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9978 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 -0.000199425 -0.000610883 0.000157033 2 6 0.000508731 0.000412361 0.000019717 3 6 0.000332789 0.001238271 -0.000357093 4 6 0.000323707 -0.000612810 0.000611191 5 6 0.000349584 -0.000037033 0.000270524 6 6 -0.000183717 0.000486167 -0.000157760 7 1 0.000257605 0.000416697 -0.000016608 8 1 0.000047653 0.000054091 0.000015519 9 1 -0.000108876 -0.000121694 -0.000005128 10 6 -0.001105691 -0.000700142 -0.000710275 11 6 0.000214275 0.000153718 0.000135185 12 1 -0.000107709 0.000002246 -0.000064709 13 1 0.000052190 -0.000060292 -0.000019762 14 1 0.000073567 -0.000107047 -0.000342451 15 8 -0.001282424 0.001060500 0.000360696 16 8 0.000175298 0.000249799 0.000542808 17 16 0.000530668 -0.001681941 -0.000985351 18 1 0.000452999 -0.000074413 0.000479895 19 1 -0.000331223 -0.000067596 0.000066570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681941 RMS 0.000506909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002693719 RMS 0.000478635 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 17 16 18 19 20 DE= -7.82D-05 DEPred=-5.21D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 4.3718D-01 2.9038D-01 Trust test= 1.50D+00 RLast= 9.68D-02 DXMaxT set to 2.90D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00990 0.01475 0.01746 0.02030 Eigenvalues --- 0.02064 0.02097 0.02118 0.02130 0.02169 Eigenvalues --- 0.03177 0.05014 0.06418 0.07444 0.09204 Eigenvalues --- 0.09744 0.10864 0.15426 0.15996 0.16000 Eigenvalues --- 0.16008 0.16452 0.17576 0.18698 0.21997 Eigenvalues --- 0.22507 0.23149 0.24252 0.24848 0.26270 Eigenvalues --- 0.32841 0.33416 0.34223 0.34437 0.34818 Eigenvalues --- 0.34835 0.34941 0.35000 0.35830 0.37154 Eigenvalues --- 0.39336 0.41017 0.42973 0.44331 0.45119 Eigenvalues --- 0.46347 0.46913 0.63183 0.91296 1.30495 Eigenvalues --- 11.61648 RFO step: Lambda=-7.95502241D-04 EMin= 4.42034160D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14943471 RMS(Int)= 0.04207164 Iteration 2 RMS(Cart)= 0.05479654 RMS(Int)= 0.00479811 Iteration 3 RMS(Cart)= 0.00490199 RMS(Int)= 0.00028286 Iteration 4 RMS(Cart)= 0.00002685 RMS(Int)= 0.00028211 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00036 0.00011 -0.00491 -0.00488 2.62846 R2 2.64760 -0.00022 0.00095 0.00396 0.00481 2.65241 R3 2.05674 -0.00003 0.00006 -0.00016 -0.00010 2.05664 R4 2.65695 -0.00024 0.00118 0.00664 0.00783 2.66478 R5 2.05969 -0.00010 -0.00022 0.00042 0.00020 2.05989 R6 2.65467 0.00090 -0.00261 -0.00751 -0.01004 2.64464 R7 2.84359 -0.00055 0.00187 0.00797 0.00983 2.85342 R8 2.65857 -0.00024 0.00232 0.00707 0.00948 2.66805 R9 2.80898 -0.00049 0.00294 0.00405 0.00700 2.81598 R10 2.63321 0.00019 0.00018 -0.00487 -0.00470 2.62851 R11 2.05723 -0.00003 0.00028 0.00065 0.00093 2.05815 R12 2.05767 0.00000 0.00013 -0.00047 -0.00033 2.05733 R13 2.09932 0.00020 0.00377 0.00527 0.00904 2.10836 R14 2.10096 -0.00042 0.00259 0.00517 0.00776 2.10873 R15 2.08651 0.00012 -0.00060 -0.00172 -0.00232 2.08419 R16 3.46078 -0.00053 -0.00508 -0.01084 -0.01593 3.44486 R17 2.09314 0.00000 0.00158 0.00493 0.00650 2.09964 R18 3.15967 0.00137 0.00409 0.00246 0.00654 3.16622 R19 2.76059 -0.00061 -0.00063 0.00310 0.00247 2.76306 A1 2.09197 0.00018 -0.00043 -0.00175 -0.00228 2.08969 A2 2.09711 -0.00016 0.00101 0.00409 0.00514 2.10225 A3 2.09409 -0.00002 -0.00057 -0.00232 -0.00285 2.09124 A4 2.10587 -0.00019 -0.00034 0.00269 0.00236 2.10822 A5 2.08800 -0.00004 0.00014 0.00092 0.00106 2.08905 A6 2.08932 0.00023 0.00019 -0.00361 -0.00342 2.08589 A7 2.08408 -0.00004 0.00186 0.00029 0.00223 2.08631 A8 2.04904 0.00035 -0.00615 -0.03178 -0.03810 2.01094 A9 2.15006 -0.00032 0.00431 0.03154 0.03564 2.18570 A10 2.08815 0.00009 -0.00173 -0.00399 -0.00604 2.08210 A11 2.10251 -0.00065 0.00577 0.02538 0.03038 2.13289 A12 2.09251 0.00055 -0.00377 -0.02117 -0.02558 2.06693 A13 2.10236 -0.00019 0.00100 0.00474 0.00590 2.10826 A14 2.08851 0.00022 -0.00088 -0.00548 -0.00643 2.08208 A15 2.09231 -0.00003 -0.00013 0.00074 0.00054 2.09285 A16 2.09391 0.00015 -0.00031 -0.00192 -0.00224 2.09167 A17 2.09305 -0.00001 -0.00075 -0.00228 -0.00303 2.09002 A18 2.09622 -0.00014 0.00105 0.00421 0.00527 2.10149 A19 1.93153 0.00064 0.00208 0.00243 0.00447 1.93600 A20 1.93641 0.00078 -0.00197 -0.01679 -0.01880 1.91762 A21 1.91416 -0.00048 -0.00648 -0.00234 -0.00890 1.90526 A22 1.96239 0.00069 -0.00296 -0.00868 -0.01187 1.95051 A23 1.91094 -0.00150 0.00960 0.03219 0.04181 1.95274 A24 1.93613 -0.00008 -0.00399 -0.01220 -0.01614 1.91999 A25 1.91732 0.00053 -0.00260 -0.00022 -0.00289 1.91443 A26 1.85316 -0.00006 0.00080 0.00017 0.00079 1.85395 A27 1.88164 0.00048 -0.00119 -0.01279 -0.01382 1.86781 A28 1.68832 -0.00269 -0.00220 -0.01369 -0.01590 1.67242 A29 1.87619 0.00042 0.00020 0.00493 0.00512 1.88132 A30 1.96091 0.00025 -0.00477 -0.00854 -0.01333 1.94759 D1 -0.00786 -0.00006 0.00437 0.00463 0.00896 0.00110 D2 3.13049 -0.00008 0.00193 0.00430 0.00644 3.13693 D3 3.14004 0.00000 0.00258 0.00330 0.00576 -3.13738 D4 -0.00479 -0.00002 0.00015 0.00296 0.00325 -0.00155 D5 0.00144 0.00005 0.00068 0.00659 0.00713 0.00857 D6 -3.13593 0.00007 0.00257 0.00513 0.00775 -3.12818 D7 3.13674 -0.00001 0.00247 0.00795 0.01034 -3.13611 D8 -0.00063 0.00001 0.00436 0.00649 0.01095 0.01033 D9 0.00665 0.00000 -0.00579 -0.01452 -0.02024 -0.01359 D10 -3.13234 -0.00013 -0.01112 -0.03453 -0.04484 3.10600 D11 -3.13169 0.00002 -0.00336 -0.01419 -0.01774 3.13375 D12 0.01250 -0.00011 -0.00868 -0.03420 -0.04234 -0.02984 D13 0.00090 0.00007 0.00221 0.01318 0.01531 0.01621 D14 3.13561 -0.00004 0.02633 0.04997 0.07703 -3.07055 D15 3.13974 0.00021 0.00783 0.03430 0.04243 -3.10102 D16 -0.00874 0.00010 0.03195 0.07110 0.10415 0.09541 D17 1.38091 0.00012 -0.08070 -0.30823 -0.38898 0.99193 D18 -0.74813 -0.00024 -0.07255 -0.29545 -0.36812 -1.11625 D19 -1.75798 -0.00001 -0.08624 -0.32900 -0.41512 -2.17310 D20 2.39617 -0.00038 -0.07809 -0.31622 -0.39425 2.00191 D21 -0.00728 -0.00009 0.00277 -0.00213 0.00058 -0.00670 D22 3.13122 -0.00008 0.00243 0.00006 0.00218 3.13339 D23 3.14116 0.00003 -0.02131 -0.03890 -0.05902 3.08214 D24 -0.00353 0.00004 -0.02165 -0.03671 -0.05743 -0.06096 D25 -2.84036 0.00045 0.01543 0.08888 0.10433 -2.73603 D26 -0.70399 0.00053 0.01695 0.10566 0.12258 -0.58141 D27 1.37059 0.00013 0.01910 0.10271 0.12163 1.49222 D28 0.29432 0.00034 0.03963 0.12584 0.16561 0.45994 D29 2.43070 0.00042 0.04115 0.14261 0.18386 2.61456 D30 -1.77791 0.00001 0.04330 0.13966 0.18291 -1.59500 D31 0.00613 0.00003 -0.00424 -0.00783 -0.01191 -0.00578 D32 -3.13970 0.00000 -0.00613 -0.00638 -0.01255 3.13093 D33 -3.13236 0.00002 -0.00390 -0.01001 -0.01351 3.13732 D34 0.00500 0.00000 -0.00579 -0.00856 -0.01415 -0.00915 D35 1.01824 -0.00089 -0.02391 -0.04416 -0.06817 0.95007 D36 -1.00675 -0.00018 -0.01788 -0.03070 -0.04868 -1.05543 D37 -3.10190 -0.00067 -0.02290 -0.03354 -0.05637 3.12491 D38 1.15630 0.00003 -0.01687 -0.02008 -0.03689 1.11941 D39 -1.08977 -0.00021 -0.02397 -0.04050 -0.06444 -1.15420 D40 -3.11475 0.00050 -0.01794 -0.02704 -0.04495 3.12348 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.705197 0.001800 NO RMS Displacement 0.182037 0.001200 NO Predicted change in Energy=-2.603420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968057 0.399273 -0.325804 2 6 0 -1.880069 1.262809 -0.253332 3 6 0 -0.611013 0.793350 0.143667 4 6 0 -0.449477 -0.554449 0.484096 5 6 0 -1.558315 -1.424802 0.404464 6 6 0 -2.804086 -0.955908 0.000817 7 1 0 0.225500 2.697649 0.777690 8 1 0 -3.944154 0.766772 -0.636659 9 1 0 -2.007086 2.314242 -0.511324 10 6 0 0.489774 1.826856 0.132200 11 6 0 0.841306 -1.095070 0.996108 12 1 0 -1.430771 -2.475329 0.662002 13 1 0 -3.652534 -1.634638 -0.067873 14 1 0 0.926163 -2.181314 0.825013 15 8 0 1.789365 1.303419 0.682193 16 8 0 2.220325 -0.447534 -1.187660 17 16 0 2.274729 -0.243425 0.259151 18 1 0 0.664330 2.183529 -0.910644 19 1 0 0.905644 -0.948031 2.095535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390921 0.000000 3 C 2.435437 1.410143 0.000000 4 C 2.812253 2.427513 1.399482 0.000000 5 C 2.418246 2.785583 2.426025 1.411870 0.000000 6 C 1.403596 2.416837 2.808893 2.436988 1.390949 7 H 4.086445 2.748672 2.174418 3.334357 4.507316 8 H 1.088326 2.157183 3.423367 3.900575 3.402817 9 H 2.150579 1.090049 2.165905 3.412682 3.875631 10 C 3.768867 2.466362 1.509967 2.583920 3.852542 11 C 4.300204 3.811374 2.530220 1.490150 2.493381 12 H 3.406221 3.874710 3.409536 2.164339 1.089128 13 H 2.161442 3.401650 3.897527 3.425062 2.157055 14 H 4.811315 4.571624 3.416982 2.157614 2.630932 15 O 4.946372 3.787031 2.512369 2.916047 4.327504 16 O 5.327212 4.539986 3.365814 3.151832 4.215215 17 S 5.314324 4.449014 3.068509 2.751116 4.013602 18 H 4.088990 2.784556 2.161173 3.268393 4.437310 19 H 4.762737 4.262063 3.023648 2.141961 3.026240 6 7 8 9 10 6 C 0.000000 7 H 4.809408 0.000000 8 H 2.161887 4.807773 0.000000 9 H 3.404611 2.606338 2.482460 0.000000 10 C 4.313995 1.115697 4.623272 2.624115 0.000000 11 C 3.781382 3.848589 5.388229 4.691385 3.067175 12 H 2.152162 5.432892 4.302886 4.964758 4.741095 13 H 1.088695 5.875613 2.485021 4.300907 5.401915 14 H 4.011941 4.929244 5.877727 5.531706 4.090948 15 O 5.164167 2.097301 5.907673 4.106006 1.505130 16 O 5.188027 4.211188 6.307055 5.094687 3.147966 17 S 5.135050 3.621897 6.363763 5.046705 2.736466 18 H 4.766207 1.818616 4.829119 2.704256 1.115889 19 H 4.260282 3.935771 5.824601 5.091378 3.424563 11 12 13 14 15 11 C 0.000000 12 H 2.679380 0.000000 13 H 4.649493 2.485097 0.000000 14 H 1.102906 2.380788 4.696867 0.000000 15 O 2.598096 4.964737 6.229690 3.592893 0.000000 16 O 2.662675 4.567681 6.095376 2.954946 2.597674 17 S 1.822939 4.344470 6.097120 2.427807 1.675490 18 H 3.796872 5.344869 5.824429 4.704564 2.139493 19 H 1.111081 3.137912 5.092028 1.770773 2.801343 16 17 18 19 16 O 0.000000 17 S 1.462150 0.000000 18 H 3.069259 3.138776 0.000000 19 H 3.571870 2.396492 4.347645 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 -3.040685 0.499298 -0.295425 2 6 0 -1.917943 1.309221 -0.160754 3 6 0 -0.655173 0.750823 0.125786 4 6 0 -0.534677 -0.633473 0.292384 5 6 0 -1.678757 -1.448554 0.150597 6 6 0 -2.918526 -0.890696 -0.143519 7 1 0 0.276581 2.532207 0.954398 8 1 0 -4.011888 0.935832 -0.520491 9 1 0 -2.012679 2.388224 -0.283162 10 6 0 0.484076 1.739241 0.197477 11 6 0 0.751004 -1.277405 0.683438 12 1 0 -1.583474 -2.526619 0.272645 13 1 0 -3.794707 -1.526069 -0.261263 14 1 0 0.787381 -2.336464 0.377709 15 8 0 1.780543 1.107354 0.627952 16 8 0 2.077615 -0.412983 -1.457290 17 16 0 2.190145 -0.391186 0.000361 18 1 0 0.636119 2.215788 -0.800018 19 1 0 0.859165 -1.269630 1.789215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907480 0.7477270 0.6253125 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 342.9718680013 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 -0.023254 0.008281 -0.004123 Ang= -2.87 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) = -0.733096710904E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9979 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 -0.000301983 -0.001408942 0.000403615 2 6 0.000229560 -0.000743161 -0.000788620 3 6 0.001379617 0.007544419 -0.001125376 4 6 0.000044811 -0.002233415 0.003896990 5 6 0.001328395 0.000110827 -0.000042035 6 6 0.000015819 0.001286342 -0.000885509 7 1 0.008570142 -0.006429380 0.000000197 8 1 0.000150998 0.000269961 0.000053558 9 1 -0.000341314 -0.000221351 -0.000111958 10 6 0.022285504 -0.018494152 0.010835326 11 6 -0.001196238 0.000235459 -0.000416180 12 1 -0.000336026 0.000086397 -0.000146547 13 1 0.000152043 -0.000203644 0.000334350 14 1 0.000324661 -0.001269475 -0.000460611 15 8 -0.035769522 0.022906955 -0.016539407 16 8 -0.000013627 0.000316832 -0.001130656 17 16 -0.001025281 0.001463858 0.000718404 18 1 0.005263422 -0.002921461 0.005939136 19 1 -0.000760979 -0.000296071 -0.000534678 ------------------------------------------------------------------- Cartesian Forces: Max 0.035769522 RMS 0.007629917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.137825205 RMS 0.030618436 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 17 16 18 19 21 20 DE= 4.15D-03 DEPred=-2.60D-04 R=-1.60D+01 Trust test=-1.60D+01 RLast= 8.99D-01 DXMaxT set to 1.45D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83018. Iteration 1 RMS(Cart)= 0.12767495 RMS(Int)= 0.02779734 Iteration 2 RMS(Cart)= 0.03676092 RMS(Int)= 0.00213151 Iteration 3 RMS(Cart)= 0.00218175 RMS(Int)= 0.00003851 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00003832 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62846 0.01024 0.00405 0.00000 0.00406 2.63252 R2 2.65241 0.01485 -0.00400 0.00000 -0.00399 2.64843 R3 2.05664 -0.00006 0.00009 0.00000 0.00009 2.05672 R4 2.66478 -0.00557 -0.00650 0.00000 -0.00650 2.65828 R5 2.05989 -0.00015 -0.00016 0.00000 -0.00016 2.05973 R6 2.64464 -0.04441 0.00833 0.00000 0.00832 2.65296 R7 2.85342 0.00715 -0.00816 0.00000 -0.00816 2.84526 R8 2.66805 -0.01102 -0.00787 0.00000 -0.00788 2.66017 R9 2.81598 -0.04808 -0.00581 0.00000 -0.00581 2.81017 R10 2.62851 0.00569 0.00390 0.00000 0.00390 2.63241 R11 2.05815 -0.00016 -0.00077 0.00000 -0.00077 2.05738 R12 2.05733 -0.00001 0.00028 0.00000 0.00028 2.05761 R13 2.10836 -0.00705 -0.00750 0.00000 -0.00750 2.10086 R14 2.10873 -0.00566 -0.00645 0.00000 -0.00645 2.10228 R15 2.08419 0.00135 0.00192 0.00000 0.00192 2.08611 R16 3.44486 -0.01056 0.01322 0.00000 0.01322 3.45808 R17 2.09964 -0.00061 -0.00540 0.00000 -0.00540 2.09424 R18 3.16622 0.02733 -0.00543 0.00000 -0.00543 3.16078 R19 2.76306 0.00108 -0.00205 0.00000 -0.00205 2.76101 A1 2.08969 0.00485 0.00189 0.00000 0.00190 2.09159 A2 2.10225 -0.00273 -0.00427 0.00000 -0.00427 2.09798 A3 2.09124 -0.00212 0.00237 0.00000 0.00236 2.09360 A4 2.10822 -0.01733 -0.00196 0.00000 -0.00196 2.10627 A5 2.08905 0.00827 -0.00088 0.00000 -0.00088 2.08818 A6 2.08589 0.00907 0.00284 0.00000 0.00284 2.08874 A7 2.08631 0.00494 -0.00185 0.00000 -0.00186 2.08445 A8 2.01094 0.07412 0.03163 0.00000 0.03165 2.04259 A9 2.18570 -0.07907 -0.02959 0.00000 -0.02956 2.15614 A10 2.08210 0.03287 0.00502 0.00000 0.00506 2.08716 A11 2.13289 -0.13783 -0.02522 0.00000 -0.02513 2.10776 A12 2.06693 0.10497 0.02124 0.00000 0.02133 2.08825 A13 2.10826 -0.02596 -0.00490 0.00000 -0.00492 2.10334 A14 2.08208 0.01333 0.00534 0.00000 0.00535 2.08743 A15 2.09285 0.01263 -0.00044 0.00000 -0.00043 2.09242 A16 2.09167 0.00064 0.00186 0.00000 0.00187 2.09353 A17 2.09002 0.00003 0.00251 0.00000 0.00251 2.09253 A18 2.10149 -0.00068 -0.00437 0.00000 -0.00438 2.09712 A19 1.93600 0.00974 -0.00371 0.00000 -0.00370 1.93229 A20 1.91762 0.00822 0.01560 0.00000 0.01561 1.93323 A21 1.90526 -0.00021 0.00739 0.00000 0.00740 1.91266 A22 1.95051 0.05731 0.00986 0.00000 0.00989 1.96041 A23 1.95274 -0.13409 -0.03471 0.00000 -0.03471 1.91803 A24 1.91999 0.01597 0.01340 0.00000 0.01339 1.93338 A25 1.91443 0.04373 0.00240 0.00000 0.00241 1.91684 A26 1.85395 -0.01401 -0.00066 0.00000 -0.00063 1.85332 A27 1.86781 0.03686 0.01148 0.00000 0.01146 1.87927 A28 1.67242 -0.04666 0.01320 0.00000 0.01320 1.68562 A29 1.88132 -0.00161 -0.00425 0.00000 -0.00425 1.87706 A30 1.94759 -0.00986 0.01106 0.00000 0.01106 1.95865 D1 0.00110 0.00019 -0.00744 0.00000 -0.00743 -0.00633 D2 3.13693 -0.00008 -0.00535 0.00000 -0.00538 3.13156 D3 -3.13738 0.00001 -0.00479 0.00000 -0.00477 3.14104 D4 -0.00155 -0.00026 -0.00270 0.00000 -0.00272 -0.00426 D5 0.00857 0.00009 -0.00592 0.00000 -0.00590 0.00267 D6 -3.12818 -0.00056 -0.00644 0.00000 -0.00644 -3.13462 D7 -3.13611 0.00027 -0.00858 0.00000 -0.00857 3.13850 D8 0.01033 -0.00038 -0.00909 0.00000 -0.00911 0.00122 D9 -0.01359 0.00015 0.01681 0.00000 0.01679 0.00321 D10 3.10600 -0.00085 0.03723 0.00000 0.03711 -3.14007 D11 3.13375 0.00042 0.01473 0.00000 0.01475 -3.13468 D12 -0.02984 -0.00058 0.03515 0.00000 0.03507 0.00523 D13 0.01621 -0.00043 -0.01271 0.00000 -0.01269 0.00352 D14 -3.07055 -0.00409 -0.06395 0.00000 -0.06405 -3.13460 D15 -3.10102 -0.00153 -0.03522 0.00000 -0.03526 -3.13628 D16 0.09541 -0.00520 -0.08646 0.00000 -0.08662 0.00879 D17 0.99193 0.00641 0.32293 0.00000 0.32293 1.31486 D18 -1.11625 -0.00508 0.30560 0.00000 0.30562 -0.81063 D19 -2.17310 0.00672 0.34463 0.00000 0.34461 -1.82849 D20 2.00191 -0.00477 0.32730 0.00000 0.32730 2.32921 D21 -0.00670 0.00094 -0.00048 0.00000 -0.00048 -0.00717 D22 3.13339 0.00125 -0.00181 0.00000 -0.00176 3.13163 D23 3.08214 -0.00312 0.04900 0.00000 0.04884 3.13098 D24 -0.06096 -0.00281 0.04768 0.00000 0.04755 -0.01340 D25 -2.73603 0.01082 -0.08661 0.00000 -0.08661 -2.82265 D26 -0.58141 0.01106 -0.10176 0.00000 -0.10176 -0.68317 D27 1.49222 -0.01763 -0.10097 0.00000 -0.10095 1.39127 D28 0.45994 0.00927 -0.13749 0.00000 -0.13751 0.32243 D29 2.61456 0.00952 -0.15264 0.00000 -0.15265 2.46190 D30 -1.59500 -0.01917 -0.15185 0.00000 -0.15184 -1.74685 D31 -0.00578 -0.00075 0.00989 0.00000 0.00987 0.00409 D32 3.13093 -0.00010 0.01042 0.00000 0.01043 3.14136 D33 3.13732 -0.00106 0.01121 0.00000 0.01116 -3.13471 D34 -0.00915 -0.00040 0.01174 0.00000 0.01172 0.00256 D35 0.95007 -0.04807 0.05659 0.00000 0.05660 1.00668 D36 -1.05543 -0.01826 0.04042 0.00000 0.04043 -1.01500 D37 3.12491 -0.03737 0.04680 0.00000 0.04679 -3.11148 D38 1.11941 -0.00756 0.03063 0.00000 0.03062 1.15002 D39 -1.15420 -0.01210 0.05349 0.00000 0.05349 -1.10071 D40 3.12348 0.01771 0.03732 0.00000 0.03731 -3.12239 Item Value Threshold Converged? Maximum Force 0.137825 0.000450 NO RMS Force 0.030618 0.000300 NO Maximum Displacement 0.599691 0.001800 NO RMS Displacement 0.151093 0.001200 NO Predicted change in Energy=-2.765763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941699 0.376512 -0.404031 2 6 0 -1.861751 1.251505 -0.310503 3 6 0 -0.613743 0.803695 0.159338 4 6 0 -0.459257 -0.540726 0.532916 5 6 0 -1.552590 -1.421223 0.428162 6 6 0 -2.785303 -0.966262 -0.034349 7 1 0 0.351365 2.500740 1.095033 8 1 0 -3.904012 0.731389 -0.768131 9 1 0 -1.984400 2.292954 -0.607753 10 6 0 0.495797 1.819115 0.228741 11 6 0 0.844286 -1.043845 1.041880 12 1 0 -1.430510 -2.465997 0.708973 13 1 0 -3.627048 -1.652419 -0.113266 14 1 0 0.918588 -2.144003 0.989159 15 8 0 1.820444 1.306938 0.434750 16 8 0 2.020441 -0.616134 -1.309569 17 16 0 2.216192 -0.283237 0.099533 18 1 0 0.545127 2.414214 -0.709892 19 1 0 0.979646 -0.775816 2.108650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393072 0.000000 3 C 2.432950 1.406701 0.000000 4 C 2.807439 2.427023 1.403885 0.000000 5 C 2.419508 2.790104 2.429806 1.407702 0.000000 6 C 1.401487 2.418202 2.808190 2.431740 1.393014 7 H 4.195689 2.904135 2.164930 3.197437 4.410392 8 H 1.088371 2.156566 3.419253 3.895810 3.405002 9 H 2.151900 1.089961 2.164491 3.414225 3.880037 10 C 3.781254 2.484149 1.505647 2.563884 3.838678 11 C 4.294387 3.797395 2.513590 1.487077 2.502814 12 H 3.406219 3.878805 3.414688 2.163561 1.088720 13 H 2.161205 3.404108 3.897026 3.418817 2.156379 14 H 4.816200 4.576994 3.424260 2.162662 2.635118 15 O 4.924150 3.757264 2.500874 2.936075 4.338232 16 O 5.140834 4.422399 3.333545 3.090200 4.053939 17 S 5.224240 4.376435 3.032084 2.722527 3.950535 18 H 4.050153 2.702677 2.166175 3.359320 4.517318 19 H 4.797746 4.246865 2.972130 2.146775 3.106897 6 7 8 9 10 6 C 0.000000 7 H 4.809812 0.000000 8 H 2.161473 4.970937 0.000000 9 H 3.404809 2.898008 2.479741 0.000000 10 C 4.311978 1.111726 4.640605 2.660004 0.000000 11 C 3.786582 3.579090 5.382744 4.675145 2.996528 12 H 2.153415 5.290803 4.303874 4.968720 4.722655 13 H 1.088841 5.876775 2.487589 4.302183 5.400589 14 H 4.019135 4.680447 5.883316 5.537513 4.057498 15 O 5.157557 2.004827 5.877718 4.066433 1.435080 16 O 4.984370 4.275842 6.099845 4.999409 3.259045 17 S 5.049693 3.495587 6.264120 4.978151 2.719621 18 H 4.793302 1.817356 4.757113 2.534491 1.112478 19 H 4.336306 3.486829 5.864950 5.057841 3.240653 11 12 13 14 15 11 C 0.000000 12 H 2.703339 0.000000 13 H 4.658063 2.482492 0.000000 14 H 1.103923 2.387560 4.703169 0.000000 15 O 2.616805 4.987879 6.223607 3.609668 0.000000 16 O 2.663754 4.405175 5.865079 2.971971 2.604006 17 S 1.829937 4.293518 6.005281 2.436732 1.672615 18 H 3.887978 5.452778 5.856664 4.878892 2.040270 19 H 1.108224 3.259549 5.189120 1.768876 2.801204 16 17 18 19 16 O 0.000000 17 S 1.461063 0.000000 18 H 3.423328 3.274732 0.000000 19 H 3.576726 2.410028 4.278934 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 -2.990814 0.488134 -0.376665 2 6 0 -1.877632 1.310744 -0.219221 3 6 0 -0.637829 0.773609 0.172165 4 6 0 -0.525622 -0.606869 0.401482 5 6 0 -1.652605 -1.433319 0.232625 6 6 0 -2.876716 -0.890368 -0.151098 7 1 0 0.407879 2.329896 1.254470 8 1 0 -3.946484 0.912018 -0.679272 9 1 0 -1.967686 2.381042 -0.404604 10 6 0 0.509619 1.737281 0.319381 11 6 0 0.768411 -1.204965 0.824751 12 1 0 -1.563574 -2.505198 0.401333 13 1 0 -3.744639 -1.535046 -0.280229 14 1 0 0.800964 -2.295617 0.657228 15 8 0 1.818320 1.160896 0.439959 16 8 0 1.912103 -0.576496 -1.497442 17 16 0 2.148268 -0.398646 -0.066603 18 1 0 0.562033 2.424527 -0.553862 19 1 0 0.934969 -1.053966 1.909932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323431 0.7685959 0.6438404 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 343.9824481039 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004275 0.001464 -0.000598 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.018977 -0.006818 0.003523 Ang= 2.35 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) = -0.775219695982E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9977 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 -0.000195787 -0.000748904 0.000218542 2 6 0.000521073 0.000246709 -0.000095732 3 6 0.000511170 0.001950756 -0.000422322 4 6 0.000209041 -0.000867390 0.001108273 5 6 0.000535543 0.000004870 0.000221465 6 6 -0.000156050 0.000619779 -0.000281068 7 1 0.000808398 -0.000141713 -0.000340956 8 1 0.000067478 0.000091310 0.000021114 9 1 -0.000124580 -0.000139973 -0.000016768 10 6 0.000465291 -0.001741914 -0.000354660 11 6 0.000064059 0.000313990 0.000052531 12 1 -0.000146445 0.000019153 -0.000080802 13 1 0.000072737 -0.000078575 0.000040884 14 1 0.000116208 -0.000301766 -0.000342425 15 8 -0.003718863 0.002778187 -0.000007232 16 8 0.000152195 0.000245876 0.000337681 17 16 0.000431149 -0.001635840 -0.000893894 18 1 0.000802686 -0.000494911 0.000856236 19 1 -0.000415305 -0.000119642 -0.000020868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718863 RMS 0.000836467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010054415 RMS 0.002317420 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 18 19 20 22 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00992 0.01399 0.01738 0.02026 Eigenvalues --- 0.02065 0.02097 0.02121 0.02130 0.02168 Eigenvalues --- 0.02935 0.04886 0.06423 0.07328 0.09202 Eigenvalues --- 0.09716 0.10863 0.15122 0.15999 0.15999 Eigenvalues --- 0.16004 0.16567 0.17006 0.18325 0.21997 Eigenvalues --- 0.22380 0.22778 0.23910 0.24720 0.25996 Eigenvalues --- 0.32099 0.33409 0.33876 0.34282 0.34820 Eigenvalues --- 0.34836 0.34943 0.35002 0.35666 0.36640 Eigenvalues --- 0.39086 0.40892 0.41379 0.43256 0.44339 Eigenvalues --- 0.46299 0.47064 0.59191 0.90937 1.32884 Eigenvalues --- 13.37772 RFO step: Lambda=-1.53077569D-04 EMin= 9.56908793D-04 Quartic linear search produced a step of 0.22377. Iteration 1 RMS(Cart)= 0.05522450 RMS(Int)= 0.00162875 Iteration 2 RMS(Cart)= 0.00166231 RMS(Int)= 0.00002819 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00097 -0.00018 -0.00040 -0.00059 2.63194 R2 2.64843 0.00066 0.00019 0.00034 0.00052 2.64895 R3 2.05672 -0.00004 0.00000 -0.00012 -0.00013 2.05660 R4 2.65828 -0.00063 0.00030 0.00101 0.00131 2.65959 R5 2.05973 -0.00012 0.00001 -0.00046 -0.00045 2.05928 R6 2.65296 -0.00188 -0.00038 -0.00031 -0.00069 2.65227 R7 2.84526 -0.00007 0.00037 0.00006 0.00043 2.84569 R8 2.66017 -0.00106 0.00036 0.00168 0.00204 2.66222 R9 2.81017 -0.00369 0.00027 0.00249 0.00275 2.81292 R10 2.63241 0.00051 -0.00018 -0.00064 -0.00082 2.63160 R11 2.05738 -0.00006 0.00004 0.00008 0.00012 2.05750 R12 2.05761 -0.00001 -0.00001 -0.00005 -0.00006 2.05755 R13 2.10086 -0.00046 0.00034 0.00329 0.00363 2.10449 R14 2.10228 -0.00095 0.00030 0.00151 0.00180 2.10408 R15 2.08611 0.00032 -0.00009 -0.00006 -0.00015 2.08597 R16 3.45808 -0.00148 -0.00061 -0.00333 -0.00393 3.45415 R17 2.09424 -0.00010 0.00025 0.00152 0.00177 2.09601 R18 3.16078 0.00352 0.00025 0.00743 0.00768 3.16846 R19 2.76101 -0.00040 0.00009 -0.00066 -0.00056 2.76045 A1 2.09159 0.00049 -0.00008 -0.00011 -0.00020 2.09139 A2 2.09798 -0.00035 0.00019 0.00058 0.00078 2.09875 A3 2.09360 -0.00013 -0.00011 -0.00046 -0.00057 2.09303 A4 2.10627 -0.00127 0.00009 -0.00064 -0.00055 2.10571 A5 2.08818 0.00048 0.00004 -0.00005 -0.00001 2.08817 A6 2.08874 0.00079 -0.00013 0.00070 0.00057 2.08930 A7 2.08445 0.00019 0.00008 0.00174 0.00183 2.08628 A8 2.04259 0.00512 -0.00144 -0.00658 -0.00804 2.03456 A9 2.15614 -0.00531 0.00136 0.00484 0.00618 2.16232 A10 2.08716 0.00225 -0.00022 -0.00219 -0.00245 2.08472 A11 2.10776 -0.00948 0.00118 0.00920 0.01030 2.11806 A12 2.08825 0.00723 -0.00095 -0.00706 -0.00808 2.08017 A13 2.10334 -0.00186 0.00022 0.00105 0.00128 2.10462 A14 2.08743 0.00109 -0.00024 -0.00054 -0.00079 2.08664 A15 2.09242 0.00077 0.00002 -0.00051 -0.00050 2.09192 A16 2.09353 0.00019 -0.00008 0.00017 0.00009 2.09362 A17 2.09253 0.00002 -0.00012 -0.00065 -0.00076 2.09177 A18 2.09712 -0.00021 0.00020 0.00047 0.00067 2.09779 A19 1.93229 0.00123 0.00017 0.00766 0.00783 1.94013 A20 1.93323 0.00121 -0.00071 0.00093 0.00022 1.93344 A21 1.91266 -0.00041 -0.00034 -0.00694 -0.00728 1.90538 A22 1.96041 0.00415 -0.00044 -0.00448 -0.00493 1.95548 A23 1.91803 -0.01005 0.00159 0.01130 0.01290 1.93093 A24 1.93338 0.00109 -0.00061 -0.00612 -0.00675 1.92663 A25 1.91684 0.00394 -0.00011 -0.00406 -0.00416 1.91268 A26 1.85332 -0.00100 0.00004 0.00187 0.00189 1.85521 A27 1.87927 0.00225 -0.00053 0.00124 0.00073 1.88000 A28 1.68562 -0.00645 -0.00060 -0.00401 -0.00462 1.68100 A29 1.87706 0.00049 0.00019 0.00217 0.00237 1.87943 A30 1.95865 0.00005 -0.00051 -0.00536 -0.00587 1.95278 D1 -0.00633 -0.00017 0.00034 0.00136 0.00169 -0.00464 D2 3.13156 -0.00029 0.00024 0.00224 0.00249 3.13405 D3 3.14104 0.00000 0.00022 0.00079 0.00100 -3.14115 D4 -0.00426 -0.00011 0.00012 0.00167 0.00180 -0.00246 D5 0.00267 0.00013 0.00028 0.00342 0.00369 0.00635 D6 -3.13462 0.00014 0.00029 0.00427 0.00457 -3.13004 D7 3.13850 -0.00004 0.00040 0.00399 0.00438 -3.14031 D8 0.00122 -0.00003 0.00041 0.00484 0.00527 0.00648 D9 0.00321 -0.00004 -0.00077 -0.00507 -0.00583 -0.00263 D10 -3.14007 -0.00056 -0.00173 -0.01020 -0.01187 3.13125 D11 -3.13468 0.00007 -0.00067 -0.00595 -0.00663 -3.14131 D12 0.00523 -0.00044 -0.00163 -0.01108 -0.01267 -0.00744 D13 0.00352 0.00030 0.00058 0.00401 0.00459 0.00811 D14 -3.13460 -0.00013 0.00290 0.02166 0.02465 -3.10995 D15 -3.13628 0.00084 0.00160 0.00950 0.01111 -3.12517 D16 0.00879 0.00041 0.00392 0.02714 0.03116 0.03996 D17 1.31486 0.00075 -0.01478 -0.09834 -0.11313 1.20173 D18 -0.81063 -0.00039 -0.01399 -0.09538 -0.10938 -0.92001 D19 -1.82849 0.00021 -0.01578 -0.10370 -0.11946 -1.94795 D20 2.32921 -0.00093 -0.01498 -0.10074 -0.11571 2.21350 D21 -0.00717 -0.00034 0.00002 0.00071 0.00073 -0.00645 D22 3.13163 -0.00022 0.00009 -0.00085 -0.00079 3.13084 D23 3.13098 0.00006 -0.00228 -0.01670 -0.01886 3.11212 D24 -0.01340 0.00017 -0.00221 -0.01826 -0.02037 -0.03378 D25 -2.82265 0.00169 0.00396 0.03399 0.03796 -2.78469 D26 -0.68317 0.00239 0.00466 0.03380 0.03845 -0.64472 D27 1.39127 -0.00051 0.00463 0.03868 0.04328 1.43455 D28 0.32243 0.00127 0.00629 0.05164 0.05795 0.38038 D29 2.46190 0.00197 0.00698 0.05144 0.05845 2.52035 D30 -1.74685 -0.00093 0.00695 0.05633 0.06327 -1.68357 D31 0.00409 0.00012 -0.00046 -0.00445 -0.00489 -0.00080 D32 3.14136 0.00011 -0.00048 -0.00531 -0.00578 3.13557 D33 -3.13471 0.00000 -0.00053 -0.00289 -0.00337 -3.13808 D34 0.00256 0.00000 -0.00054 -0.00374 -0.00426 -0.00170 D35 1.00668 -0.00378 -0.00259 -0.02631 -0.02889 0.97779 D36 -1.01500 -0.00134 -0.00185 -0.01947 -0.02130 -1.03630 D37 -3.11148 -0.00269 -0.00214 -0.02705 -0.02920 -3.14068 D38 1.15002 -0.00025 -0.00140 -0.02020 -0.02161 1.12842 D39 -1.10071 -0.00058 -0.00245 -0.02627 -0.02873 -1.12945 D40 -3.12239 0.00185 -0.00171 -0.01943 -0.02115 3.13965 Item Value Threshold Converged? Maximum Force 0.010054 0.000450 NO RMS Force 0.002317 0.000300 NO Maximum Displacement 0.199974 0.001800 NO RMS Displacement 0.055243 0.001200 NO Predicted change in Energy=-1.060123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953246 0.384268 -0.374977 2 6 0 -1.870312 1.256067 -0.291275 3 6 0 -0.614697 0.800004 0.151659 4 6 0 -0.456358 -0.546436 0.514843 5 6 0 -1.555250 -1.422942 0.420796 6 6 0 -2.793150 -0.962490 -0.020646 7 1 0 0.315662 2.575273 0.989211 8 1 0 -3.921217 0.743795 -0.718751 9 1 0 -1.996349 2.300842 -0.574215 10 6 0 0.495006 1.817093 0.193465 11 6 0 0.842511 -1.063098 1.026443 12 1 0 -1.431827 -2.470035 0.692476 13 1 0 -3.636731 -1.646716 -0.096222 14 1 0 0.921293 -2.159401 0.924514 15 8 0 1.801946 1.313278 0.517754 16 8 0 2.103234 -0.557786 -1.265332 17 16 0 2.239718 -0.265043 0.159277 18 1 0 0.594599 2.333580 -0.787889 19 1 0 0.946741 -0.842851 2.108507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392761 0.000000 3 C 2.432898 1.407392 0.000000 4 C 2.809349 2.428602 1.403523 0.000000 5 C 2.419433 2.789874 2.428696 1.408784 0.000000 6 C 1.401763 2.418029 2.807442 2.433197 1.392581 7 H 4.165005 2.856297 2.172243 3.250555 4.450745 8 H 1.088305 2.156703 3.419627 3.897653 3.404573 9 H 2.151418 1.089723 2.165264 3.415350 3.879585 10 C 3.777109 2.478800 1.505874 2.568004 3.840971 11 C 4.297280 3.804512 2.521875 1.488535 2.499112 12 H 3.406056 3.878642 3.413698 2.164099 1.088782 13 H 2.160961 3.403591 3.896226 3.420349 2.156373 14 H 4.813624 4.575655 3.422666 2.160418 2.632370 15 O 4.926650 3.760755 2.497526 2.925489 4.332098 16 O 5.219980 4.475256 3.352403 3.117798 4.120198 17 S 5.260600 4.405578 3.046649 2.733942 3.976293 18 H 4.069093 2.735589 2.167257 3.331084 4.493799 19 H 4.783661 4.254432 2.994381 2.143902 3.073246 6 7 8 9 10 6 C 0.000000 7 H 4.816668 0.000000 8 H 2.161318 4.921645 0.000000 9 H 3.404507 2.804462 2.480000 0.000000 10 C 4.310904 1.113649 4.635421 2.651452 0.000000 11 C 3.784779 3.676507 5.385506 4.683730 3.018296 12 H 2.152774 5.347607 4.303177 4.968345 4.726643 13 H 1.088809 5.884281 2.486568 4.301458 5.399365 14 H 4.015347 4.773689 5.880371 5.536478 4.065544 15 O 5.155958 2.005977 5.882844 4.073662 1.437736 16 O 5.068294 4.253756 6.187639 5.045392 3.217846 17 S 5.084149 3.529615 6.304428 5.006600 2.716704 18 H 4.788485 1.815022 4.787984 2.599951 1.113433 19 H 4.305159 3.651665 5.848748 5.073616 3.308587 11 12 13 14 15 11 C 0.000000 12 H 2.695110 0.000000 13 H 4.654525 2.482237 0.000000 14 H 1.103846 2.384849 4.698971 0.000000 15 O 2.612746 4.980087 6.222358 3.605621 0.000000 16 O 2.664018 4.470611 5.958170 2.959321 2.602125 17 S 1.827855 4.315846 6.042099 2.431548 1.676678 18 H 3.858845 5.419649 5.850241 4.819329 2.050221 19 H 1.109160 3.210990 5.149296 1.770816 2.812608 16 17 18 19 16 O 0.000000 17 S 1.460766 0.000000 18 H 3.296048 3.218133 0.000000 19 H 3.577922 2.409388 4.313099 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 -3.010930 0.492636 -0.347878 2 6 0 -1.893981 1.311205 -0.199031 3 6 0 -0.645990 0.764791 0.154102 4 6 0 -0.529882 -0.618584 0.360662 5 6 0 -1.663207 -1.440111 0.201474 6 6 0 -2.893297 -0.890124 -0.150199 7 1 0 0.371440 2.401376 1.156633 8 1 0 -3.972780 0.922020 -0.621526 9 1 0 -1.987274 2.384876 -0.360339 10 6 0 0.502173 1.731408 0.276709 11 6 0 0.760720 -1.234387 0.774025 12 1 0 -1.572891 -2.514730 0.351414 13 1 0 -3.763825 -1.531686 -0.277022 14 1 0 0.795333 -2.314425 0.548644 15 8 0 1.796691 1.149085 0.505195 16 8 0 1.982627 -0.519613 -1.482751 17 16 0 2.165306 -0.393403 -0.038958 18 1 0 0.596975 2.350884 -0.643615 19 1 0 0.899957 -1.140636 1.870409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0562411 0.7605079 0.6363288 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 343.6825733897 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006921 0.002968 -0.001482 Ang= -0.88 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) = -0.776139991659E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9977 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 -0.000186028 -0.000818346 0.000198719 2 6 0.000447811 -0.000405307 -0.000119326 3 6 0.000711045 0.002531544 -0.000196751 4 6 -0.000246638 -0.000761546 0.001896162 5 6 0.000881279 0.000140793 -0.000110761 6 6 -0.000192959 0.000694517 -0.000504266 7 1 0.001149381 -0.001474399 -0.000691822 8 1 0.000054293 0.000142306 0.000006839 9 1 -0.000049767 -0.000080950 -0.000087038 10 6 0.003007226 -0.002170675 0.000366388 11 6 -0.000367583 0.000557216 -0.000597871 12 1 -0.000173488 0.000043919 -0.000022164 13 1 0.000056925 -0.000092827 0.000197167 14 1 0.000143379 -0.000618753 -0.000162971 15 8 -0.005397007 0.003865318 -0.000815317 16 8 0.000001968 0.000106591 -0.000431072 17 16 -0.000210980 -0.000409134 0.000242297 18 1 0.000621357 -0.001096196 0.001171090 19 1 -0.000250217 -0.000154071 -0.000339305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397007 RMS 0.001195572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018650562 RMS 0.004249126 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 21 20 22 23 DE= -9.20D-05 DEPred=-1.06D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4418D-01 8.2575D-01 Trust test= 8.68D-01 RLast= 2.75D-01 DXMaxT set to 2.44D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00988 0.01392 0.01738 0.02029 Eigenvalues --- 0.02065 0.02097 0.02120 0.02130 0.02168 Eigenvalues --- 0.02957 0.04850 0.06414 0.07245 0.09170 Eigenvalues --- 0.09758 0.10884 0.15039 0.15995 0.16000 Eigenvalues --- 0.16004 0.16645 0.16823 0.18247 0.21998 Eigenvalues --- 0.22365 0.22628 0.23847 0.24749 0.25899 Eigenvalues --- 0.32046 0.33417 0.33534 0.34199 0.34819 Eigenvalues --- 0.34831 0.34941 0.35002 0.35588 0.36559 Eigenvalues --- 0.38787 0.40545 0.41128 0.43130 0.44266 Eigenvalues --- 0.46296 0.47009 0.57957 0.90685 1.35080 Eigenvalues --- 9.66490 RFO step: Lambda=-2.25489028D-04 EMin= 2.10796393D-03 Quartic linear search produced a step of -0.10151. Iteration 1 RMS(Cart)= 0.01590620 RMS(Int)= 0.00012781 Iteration 2 RMS(Cart)= 0.00013822 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63194 0.00157 0.00006 0.00049 0.00055 2.63248 R2 2.64895 0.00152 -0.00005 -0.00085 -0.00091 2.64804 R3 2.05660 0.00000 0.00001 -0.00011 -0.00010 2.05650 R4 2.65959 -0.00106 -0.00013 -0.00096 -0.00109 2.65850 R5 2.05928 -0.00005 0.00005 -0.00056 -0.00051 2.05877 R6 2.65227 -0.00557 0.00007 0.00190 0.00197 2.65425 R7 2.84569 0.00034 -0.00004 -0.00223 -0.00227 2.84342 R8 2.66222 -0.00196 -0.00021 -0.00037 -0.00058 2.66164 R9 2.81292 -0.00719 -0.00028 0.00070 0.00042 2.81334 R10 2.63160 0.00087 0.00008 0.00006 0.00014 2.63174 R11 2.05750 -0.00007 -0.00001 -0.00015 -0.00016 2.05734 R12 2.05755 0.00000 0.00001 0.00002 0.00002 2.05758 R13 2.10449 -0.00168 -0.00037 0.00134 0.00097 2.10546 R14 2.10408 -0.00149 -0.00018 -0.00020 -0.00038 2.10370 R15 2.08597 0.00064 0.00001 0.00018 0.00020 2.08616 R16 3.45415 -0.00225 0.00040 0.00092 0.00132 3.45547 R17 2.09601 -0.00039 -0.00018 -0.00015 -0.00033 2.09568 R18 3.16846 0.00487 -0.00078 0.00765 0.00687 3.17533 R19 2.76045 0.00040 0.00006 -0.00123 -0.00117 2.75928 A1 2.09139 0.00066 0.00002 0.00024 0.00026 2.09165 A2 2.09875 -0.00048 -0.00008 -0.00023 -0.00030 2.09845 A3 2.09303 -0.00018 0.00006 -0.00002 0.00004 2.09307 A4 2.10571 -0.00217 0.00006 -0.00101 -0.00096 2.10475 A5 2.08817 0.00100 0.00000 0.00002 0.00002 2.08819 A6 2.08930 0.00117 -0.00006 0.00099 0.00094 2.09024 A7 2.08628 0.00034 -0.00019 0.00135 0.00116 2.08744 A8 2.03456 0.01019 0.00082 0.00163 0.00245 2.03701 A9 2.16232 -0.01054 -0.00063 -0.00301 -0.00364 2.15868 A10 2.08472 0.00460 0.00025 -0.00129 -0.00104 2.08368 A11 2.11806 -0.01865 -0.00105 0.00472 0.00368 2.12174 A12 2.08017 0.01407 0.00082 -0.00353 -0.00271 2.07747 A13 2.10462 -0.00349 -0.00013 0.00007 -0.00006 2.10456 A14 2.08664 0.00191 0.00008 0.00052 0.00060 2.08724 A15 2.09192 0.00158 0.00005 -0.00060 -0.00054 2.09137 A16 2.09362 0.00006 -0.00001 0.00062 0.00061 2.09423 A17 2.09177 0.00014 0.00008 -0.00017 -0.00009 2.09168 A18 2.09779 -0.00020 -0.00007 -0.00045 -0.00052 2.09727 A19 1.94013 0.00111 -0.00079 0.00722 0.00642 1.94654 A20 1.93344 0.00075 -0.00002 0.00330 0.00327 1.93671 A21 1.90538 0.00023 0.00074 -0.00603 -0.00530 1.90008 A22 1.95548 0.00746 0.00050 -0.00254 -0.00203 1.95344 A23 1.93093 -0.01848 -0.00131 0.00421 0.00290 1.93383 A24 1.92663 0.00258 0.00069 -0.00322 -0.00254 1.92409 A25 1.91268 0.00717 0.00042 -0.00400 -0.00358 1.90910 A26 1.85521 -0.00196 -0.00019 0.00241 0.00222 1.85742 A27 1.88000 0.00394 -0.00007 0.00323 0.00316 1.88316 A28 1.68100 -0.00841 0.00047 -0.00140 -0.00093 1.68007 A29 1.87943 0.00027 -0.00024 0.00107 0.00083 1.88026 A30 1.95278 -0.00044 0.00060 -0.00329 -0.00269 1.95009 D1 -0.00464 -0.00022 -0.00017 -0.00072 -0.00089 -0.00553 D2 3.13405 -0.00045 -0.00025 0.00081 0.00055 3.13460 D3 -3.14115 0.00000 -0.00010 -0.00085 -0.00095 3.14109 D4 -0.00246 -0.00023 -0.00018 0.00068 0.00050 -0.00197 D5 0.00635 0.00017 -0.00037 0.00245 0.00208 0.00843 D6 -3.13004 0.00010 -0.00046 0.00242 0.00195 -3.12809 D7 -3.14031 -0.00006 -0.00044 0.00258 0.00213 -3.13817 D8 0.00648 -0.00013 -0.00053 0.00254 0.00201 0.00849 D9 -0.00263 -0.00006 0.00059 -0.00134 -0.00074 -0.00337 D10 3.13125 -0.00091 0.00120 -0.00518 -0.00399 3.12726 D11 -3.14131 0.00017 0.00067 -0.00286 -0.00219 3.13968 D12 -0.00744 -0.00069 0.00129 -0.00671 -0.00543 -0.01287 D13 0.00811 0.00042 -0.00047 0.00165 0.00118 0.00929 D14 -3.10995 -0.00047 -0.00250 0.00659 0.00408 -3.10587 D15 -3.12517 0.00124 -0.00113 0.00577 0.00463 -3.12054 D16 0.03996 0.00036 -0.00316 0.01071 0.00753 0.04749 D17 1.20173 0.00127 0.01148 -0.03694 -0.02545 1.17628 D18 -0.92001 -0.00029 0.01110 -0.03647 -0.02537 -0.94538 D19 -1.94795 0.00043 0.01213 -0.04095 -0.02882 -1.97677 D20 2.21350 -0.00113 0.01175 -0.04047 -0.02873 2.18477 D21 -0.00645 -0.00047 -0.00007 0.00008 0.00000 -0.00645 D22 3.13084 -0.00022 0.00008 -0.00107 -0.00099 3.12985 D23 3.11212 -0.00005 0.00191 -0.00464 -0.00274 3.10939 D24 -0.03378 0.00020 0.00207 -0.00579 -0.00373 -0.03750 D25 -2.78469 0.00273 -0.00385 0.02248 0.01862 -2.76606 D26 -0.64472 0.00391 -0.00390 0.01856 0.01466 -0.63006 D27 1.43455 -0.00129 -0.00439 0.02320 0.01881 1.45336 D28 0.38038 0.00197 -0.00588 0.02737 0.02149 0.40187 D29 2.52035 0.00315 -0.00593 0.02346 0.01753 2.53788 D30 -1.68357 -0.00204 -0.00642 0.02810 0.02168 -1.66190 D31 -0.00080 0.00017 0.00050 -0.00213 -0.00163 -0.00243 D32 3.13557 0.00024 0.00059 -0.00209 -0.00150 3.13407 D33 -3.13808 -0.00008 0.00034 -0.00098 -0.00064 -3.13872 D34 -0.00170 0.00000 0.00043 -0.00094 -0.00051 -0.00221 D35 0.97779 -0.00622 0.00293 -0.01757 -0.01463 0.96315 D36 -1.03630 -0.00241 0.00216 -0.01372 -0.01156 -1.04786 D37 -3.14068 -0.00440 0.00296 -0.02068 -0.01772 3.12479 D38 1.12842 -0.00059 0.00219 -0.01684 -0.01465 1.11377 D39 -1.12945 -0.00084 0.00292 -0.01817 -0.01525 -1.14470 D40 3.13965 0.00297 0.00215 -0.01432 -0.01218 3.12747 Item Value Threshold Converged? Maximum Force 0.018651 0.000450 NO RMS Force 0.004249 0.000300 NO Maximum Displacement 0.054891 0.001800 NO RMS Displacement 0.015915 0.001200 NO Predicted change in Energy=-1.119894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957003 0.385570 -0.367348 2 6 0 -1.873660 1.257693 -0.287591 3 6 0 -0.617025 0.800413 0.149324 4 6 0 -0.456635 -0.547090 0.511702 5 6 0 -1.556042 -1.422792 0.420795 6 6 0 -2.795216 -0.961330 -0.016237 7 1 0 0.317139 2.590853 0.960164 8 1 0 -3.926605 0.745708 -0.705673 9 1 0 -2.001442 2.302761 -0.567608 10 6 0 0.496291 1.812036 0.183822 11 6 0 0.841273 -1.067604 1.022482 12 1 0 -1.432645 -2.470349 0.690342 13 1 0 -3.638752 -1.645763 -0.090599 14 1 0 0.923313 -2.161717 0.900448 15 8 0 1.787586 1.320885 0.535829 16 8 0 2.128430 -0.540454 -1.250678 17 16 0 2.244539 -0.255723 0.176724 18 1 0 0.613068 2.309703 -0.805104 19 1 0 0.934960 -0.865400 2.108845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.431983 1.406816 0.000000 4 C 2.809701 2.429829 1.404567 0.000000 5 C 2.419511 2.790643 2.428599 1.408479 0.000000 6 C 1.401283 2.418049 2.806361 2.432955 1.392658 7 H 4.164800 2.851983 2.176188 3.262902 4.461958 8 H 1.088252 2.156735 3.418674 3.897951 3.404540 9 H 2.151469 1.089452 2.165099 3.416576 3.880086 10 C 3.776748 2.479152 1.504673 2.565356 3.838273 11 C 4.297702 3.807119 2.525574 1.488757 2.497060 12 H 3.405679 3.879323 3.414063 2.164124 1.088696 13 H 2.160484 3.403589 3.895148 3.419900 2.156136 14 H 4.811739 4.574588 3.422140 2.159259 2.631213 15 O 4.919518 3.753230 2.490467 2.920007 4.326759 16 O 5.243989 4.491948 3.360871 3.128672 4.140975 17 S 5.269089 4.411981 3.050364 2.737416 3.983219 18 H 4.079132 2.749247 2.168413 3.322576 4.487692 19 H 4.779522 4.258964 3.003883 2.142131 3.060276 6 7 8 9 10 6 C 0.000000 7 H 4.822666 0.000000 8 H 2.160866 4.918224 0.000000 9 H 3.404171 2.791577 2.479865 0.000000 10 C 4.308781 1.114162 4.635759 2.654078 0.000000 11 C 3.783422 3.696336 5.385841 4.687086 3.019054 12 H 2.152439 5.361931 4.302525 4.968758 4.724000 13 H 1.088822 5.890848 2.486023 4.301066 5.397246 14 H 4.013564 4.791443 5.878304 5.535427 4.060371 15 O 5.149305 1.988741 5.875724 4.066741 1.425686 16 O 5.093453 4.239538 6.214072 5.060267 3.202480 17 S 5.092567 3.525854 6.313834 5.012806 2.707776 18 H 4.789401 1.811847 4.802562 2.625284 1.113232 19 H 4.294110 3.694165 5.843971 5.081644 3.326681 11 12 13 14 15 11 C 0.000000 12 H 2.692344 0.000000 13 H 4.652295 2.481274 0.000000 14 H 1.103950 2.385359 4.696895 0.000000 15 O 2.614807 4.976667 6.215992 3.606720 0.000000 16 O 2.664942 4.491471 5.985640 2.950956 2.602377 17 S 1.828554 4.323199 6.051181 2.429449 1.680315 18 H 3.846862 5.410194 5.851000 4.795702 2.038469 19 H 1.108985 3.192736 5.134722 1.772230 2.825100 16 17 18 19 16 O 0.000000 17 S 1.460147 0.000000 18 H 3.258566 3.194854 0.000000 19 H 3.579994 2.412425 4.321573 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 -3.015540 0.495004 -0.340586 2 6 0 -1.897215 1.312633 -0.194222 3 6 0 -0.648589 0.763156 0.149495 4 6 0 -0.531752 -0.622057 0.350350 5 6 0 -1.666551 -1.441374 0.192988 6 6 0 -2.897573 -0.888359 -0.150892 7 1 0 0.375482 2.413316 1.131353 8 1 0 -3.978707 0.926366 -0.606157 9 1 0 -1.991189 2.386950 -0.348873 10 6 0 0.503967 1.723411 0.265975 11 6 0 0.757531 -1.244312 0.758939 12 1 0 -1.577324 -2.516796 0.337091 13 1 0 -3.768875 -1.528906 -0.277645 14 1 0 0.793536 -2.319256 0.510128 15 8 0 1.783701 1.148870 0.520463 16 8 0 2.005324 -0.504798 -1.476693 17 16 0 2.169224 -0.391118 -0.030234 18 1 0 0.614603 2.327407 -0.662590 19 1 0 0.887017 -1.172375 1.857987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0643093 0.7587755 0.6346403 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 343.6980502204 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002056 0.001003 -0.000260 Ang= -0.26 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) = -0.777111898373E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9977 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 -0.000248953 -0.000655178 0.000094276 2 6 0.000376334 -0.000595006 0.000055104 3 6 0.000741778 0.001305621 0.000099053 4 6 -0.000693112 -0.000259037 0.001698814 5 6 0.000919458 0.000137313 -0.000223681 6 6 -0.000434201 0.000548328 -0.000506071 7 1 -0.000346348 -0.001074109 -0.000501612 8 1 0.000022283 0.000158088 -0.000032307 9 1 0.000013387 0.000017507 -0.000148967 10 6 -0.000964570 0.001844042 -0.000768609 11 6 -0.000099156 0.000908621 -0.001212194 12 1 -0.000157752 0.000005625 0.000031677 13 1 0.000025237 -0.000098492 0.000228806 14 1 0.000133379 -0.000704530 0.000022211 15 8 0.001692700 -0.000536597 0.000856714 16 8 -0.000103890 0.000035876 -0.000909126 17 16 -0.000392357 -0.000120597 0.001314035 18 1 -0.000502080 -0.000790624 0.000273395 19 1 0.000017863 -0.000126851 -0.000371517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844042 RMS 0.000668699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005526731 RMS 0.001258707 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 21 20 22 23 24 DE= -9.72D-05 DEPred=-1.12D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 4.1066D-01 2.4735D-01 Trust test= 8.68D-01 RLast= 8.24D-02 DXMaxT set to 2.47D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.01000 0.01412 0.01739 0.02032 Eigenvalues --- 0.02078 0.02097 0.02120 0.02130 0.02169 Eigenvalues --- 0.03092 0.04881 0.06434 0.07302 0.09119 Eigenvalues --- 0.09767 0.10904 0.15073 0.15995 0.16000 Eigenvalues --- 0.16004 0.16564 0.18131 0.18741 0.21997 Eigenvalues --- 0.22383 0.23099 0.24338 0.24998 0.25964 Eigenvalues --- 0.32207 0.33449 0.34122 0.34440 0.34827 Eigenvalues --- 0.34834 0.34940 0.35009 0.35554 0.36692 Eigenvalues --- 0.39189 0.40920 0.41436 0.43040 0.44725 Eigenvalues --- 0.46296 0.47293 0.56778 0.91698 1.33613 Eigenvalues --- 12.47504 RFO step: Lambda=-3.30453415D-04 EMin= 2.33079788D-04 Quartic linear search produced a step of -0.10479. Iteration 1 RMS(Cart)= 0.12319792 RMS(Int)= 0.01804244 Iteration 2 RMS(Cart)= 0.02321845 RMS(Int)= 0.00082290 Iteration 3 RMS(Cart)= 0.00085160 RMS(Int)= 0.00009815 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00009814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 -0.00014 -0.00006 -0.00035 -0.00042 2.63206 R2 2.64804 -0.00113 0.00010 -0.00110 -0.00103 2.64701 R3 2.05650 0.00004 0.00001 -0.00026 -0.00025 2.05625 R4 2.65850 0.00002 0.00011 0.00072 0.00085 2.65934 R5 2.05877 0.00005 0.00005 -0.00129 -0.00124 2.05753 R6 2.65425 0.00168 -0.00021 0.00148 0.00130 2.65555 R7 2.84342 -0.00138 0.00024 -0.00254 -0.00231 2.84111 R8 2.66164 0.00000 0.00006 0.00253 0.00260 2.66424 R9 2.81334 0.00118 -0.00004 0.00425 0.00420 2.81755 R10 2.63174 0.00009 -0.00002 -0.00131 -0.00134 2.63040 R11 2.05734 -0.00002 0.00002 -0.00004 -0.00002 2.05732 R12 2.05758 0.00003 0.00000 -0.00003 -0.00004 2.05754 R13 2.10546 -0.00104 -0.00010 0.00508 0.00498 2.11044 R14 2.10370 -0.00065 0.00004 0.00130 0.00134 2.10504 R15 2.08616 0.00071 -0.00002 0.00118 0.00116 2.08733 R16 3.45547 0.00006 -0.00014 -0.00537 -0.00550 3.44996 R17 2.09568 -0.00039 0.00003 0.00166 0.00169 2.09737 R18 3.17533 -0.00078 -0.00072 0.02494 0.02422 3.19955 R19 2.75928 0.00089 0.00012 -0.00131 -0.00119 2.75809 A1 2.09165 -0.00029 -0.00003 -0.00059 -0.00064 2.09102 A2 2.09845 -0.00002 0.00003 0.00093 0.00097 2.09942 A3 2.09307 0.00031 0.00000 -0.00034 -0.00033 2.09274 A4 2.10475 0.00102 0.00010 -0.00032 -0.00020 2.10455 A5 2.08819 -0.00053 0.00000 -0.00038 -0.00040 2.08779 A6 2.09024 -0.00049 -0.00010 0.00071 0.00060 2.09084 A7 2.08744 -0.00061 -0.00012 0.00288 0.00272 2.09016 A8 2.03701 -0.00239 -0.00026 -0.01156 -0.01194 2.02507 A9 2.15868 0.00299 0.00038 0.00842 0.00866 2.16734 A10 2.08368 -0.00107 0.00011 -0.00543 -0.00536 2.07832 A11 2.12174 0.00519 -0.00039 0.02627 0.02572 2.14746 A12 2.07747 -0.00410 0.00028 -0.02146 -0.02129 2.05617 A13 2.10456 0.00112 0.00001 0.00319 0.00322 2.10778 A14 2.08724 -0.00041 -0.00006 -0.00085 -0.00092 2.08632 A15 2.09137 -0.00071 0.00006 -0.00235 -0.00230 2.08907 A16 2.09423 -0.00017 -0.00006 0.00019 0.00011 2.09434 A17 2.09168 0.00025 0.00001 -0.00070 -0.00068 2.09100 A18 2.09727 -0.00008 0.00005 0.00051 0.00057 2.09784 A19 1.94654 -0.00094 -0.00067 0.02055 0.01989 1.96643 A20 1.93671 -0.00106 -0.00034 -0.00136 -0.00169 1.93502 A21 1.90008 0.00080 0.00056 -0.01619 -0.01562 1.88446 A22 1.95344 -0.00245 0.00021 -0.01092 -0.01071 1.94273 A23 1.93383 0.00553 -0.00030 0.03203 0.03178 1.96561 A24 1.92409 -0.00047 0.00027 -0.01700 -0.01685 1.90724 A25 1.90910 -0.00144 0.00038 -0.01209 -0.01164 1.89745 A26 1.85742 0.00053 -0.00023 0.00569 0.00534 1.86277 A27 1.88316 -0.00192 -0.00033 0.00141 0.00116 1.88432 A28 1.68007 0.00250 0.00010 -0.01105 -0.01095 1.66912 A29 1.88026 0.00032 -0.00009 0.00592 0.00583 1.88610 A30 1.95009 0.00027 0.00028 -0.01765 -0.01737 1.93272 D1 -0.00553 -0.00012 0.00009 -0.00017 -0.00010 -0.00564 D2 3.13460 -0.00018 -0.00006 0.00231 0.00232 3.13692 D3 3.14109 -0.00004 0.00010 -0.00148 -0.00142 3.13967 D4 -0.00197 -0.00010 -0.00005 0.00101 0.00100 -0.00097 D5 0.00843 0.00000 -0.00022 0.00814 0.00788 0.01631 D6 -3.12809 -0.00001 -0.00020 0.00768 0.00751 -3.12058 D7 -3.13817 -0.00007 -0.00022 0.00945 0.00920 -3.12898 D8 0.00849 -0.00008 -0.00021 0.00899 0.00882 0.01731 D9 -0.00337 0.00007 0.00008 -0.00846 -0.00834 -0.01171 D10 3.12726 -0.00023 0.00042 -0.03421 -0.03355 3.09371 D11 3.13968 0.00013 0.00023 -0.01094 -0.01076 3.12892 D12 -0.01287 -0.00017 0.00057 -0.03669 -0.03597 -0.04884 D13 0.00929 0.00007 -0.00012 0.00902 0.00887 0.01816 D14 -3.10587 -0.00028 -0.00043 0.03704 0.03688 -3.06899 D15 -3.12054 0.00043 -0.00049 0.03680 0.03639 -3.08414 D16 0.04749 0.00008 -0.00079 0.06482 0.06440 0.11189 D17 1.17628 -0.00005 0.00267 -0.26948 -0.26686 0.90941 D18 -0.94538 0.00033 0.00266 -0.26206 -0.25944 -1.20482 D19 -1.97677 -0.00039 0.00302 -0.29643 -0.29337 -2.27014 D20 2.18477 -0.00001 0.00301 -0.28901 -0.28595 1.89882 D21 -0.00645 -0.00019 0.00000 -0.00112 -0.00115 -0.00760 D22 3.12985 -0.00011 0.00010 -0.00226 -0.00227 3.12758 D23 3.10939 0.00030 0.00029 -0.02770 -0.02698 3.08240 D24 -0.03750 0.00038 0.00039 -0.02884 -0.02810 -0.06560 D25 -2.76606 0.00003 -0.00195 0.11790 0.11598 -2.65008 D26 -0.63006 0.00042 -0.00154 0.11762 0.11609 -0.51396 D27 1.45336 0.00124 -0.00197 0.12884 0.12673 1.58008 D28 0.40187 -0.00036 -0.00225 0.14558 0.14343 0.54530 D29 2.53788 0.00002 -0.00184 0.14530 0.14354 2.68142 D30 -1.66190 0.00084 -0.00227 0.15653 0.15417 -1.50772 D31 -0.00243 0.00015 0.00017 -0.00750 -0.00726 -0.00969 D32 3.13407 0.00016 0.00016 -0.00704 -0.00689 3.12719 D33 -3.13872 0.00006 0.00007 -0.00636 -0.00614 3.13833 D34 -0.00221 0.00008 0.00005 -0.00590 -0.00577 -0.00798 D35 0.96315 0.00227 0.00153 -0.07840 -0.07680 0.88635 D36 -1.04786 0.00088 0.00121 -0.05639 -0.05511 -1.10297 D37 3.12479 0.00192 0.00186 -0.07888 -0.07703 3.04776 D38 1.11377 0.00053 0.00153 -0.05686 -0.05534 1.05844 D39 -1.14470 0.00075 0.00160 -0.07772 -0.07618 -1.22088 D40 3.12747 -0.00064 0.00128 -0.05570 -0.05449 3.07298 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.565591 0.001800 NO RMS Displacement 0.137020 0.001200 NO Predicted change in Energy=-2.577974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981992 0.402967 -0.299933 2 6 0 -1.892924 1.269517 -0.245290 3 6 0 -0.622365 0.799475 0.135670 4 6 0 -0.452719 -0.552923 0.477703 5 6 0 -1.561571 -1.421031 0.410400 6 6 0 -2.811950 -0.950051 0.020211 7 1 0 0.248222 2.740619 0.660866 8 1 0 -3.962685 0.771913 -0.593403 9 1 0 -2.027581 2.319746 -0.498992 10 6 0 0.492515 1.807443 0.098071 11 6 0 0.837101 -1.109468 0.977349 12 1 0 -1.435646 -2.472955 0.661068 13 1 0 -3.658987 -1.631383 -0.041476 14 1 0 0.938763 -2.179129 0.721313 15 8 0 1.728889 1.331366 0.745894 16 8 0 2.311449 -0.377307 -1.121691 17 16 0 2.287877 -0.211267 0.328159 18 1 0 0.734673 2.092338 -0.951239 19 1 0 0.860505 -1.042469 2.084959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392826 0.000000 3 C 2.432039 1.407264 0.000000 4 C 2.813479 2.432734 1.405256 0.000000 5 C 2.418500 2.789045 2.426568 1.409856 0.000000 6 C 1.400737 2.416936 2.805076 2.435771 1.391947 7 H 4.101467 2.751320 2.191299 3.372281 4.545042 8 H 1.088120 2.157013 3.419072 3.901579 3.403230 9 H 2.150480 1.088796 2.165329 3.418530 3.877830 10 C 3.768708 2.469328 1.503452 2.570780 3.839252 11 C 4.301672 3.821969 2.546081 1.490981 2.484376 12 H 3.403768 3.877716 3.412663 2.164784 1.088685 13 H 2.159561 3.402314 3.893781 3.422394 2.155829 14 H 4.804424 4.565734 3.413529 2.154093 2.631168 15 O 4.914069 3.755502 2.486699 2.895148 4.302949 16 O 5.413375 4.599658 3.401916 3.198363 4.293826 17 S 5.342594 4.472210 3.086772 2.765856 4.035907 18 H 4.134220 2.842475 2.166660 3.232519 4.412545 19 H 4.747819 4.284474 3.064538 2.132484 2.968823 6 7 8 9 10 6 C 0.000000 7 H 4.836954 0.000000 8 H 2.160064 4.814637 0.000000 9 H 3.402407 2.588760 2.479784 0.000000 10 C 4.304569 1.116796 4.625934 2.640042 0.000000 11 C 3.775857 3.907699 5.389323 4.705899 3.065981 12 H 2.150383 5.478755 4.299860 4.966498 4.728274 13 H 1.088803 5.905418 2.484489 4.299096 5.392584 14 H 4.008743 4.968342 5.870377 5.525234 4.059597 15 O 5.133292 2.045874 5.873731 4.078934 1.474769 16 O 5.280264 4.141965 6.400356 5.146749 3.093456 17 S 5.162254 3.603404 6.394174 5.070837 2.711357 18 H 4.772669 1.804379 4.892519 2.808253 1.113938 19 H 4.214102 4.088360 5.807648 5.130530 3.493585 11 12 13 14 15 11 C 0.000000 12 H 2.669177 0.000000 13 H 4.639527 2.478923 0.000000 14 H 1.104565 2.393278 4.692673 0.000000 15 O 2.608932 4.949175 6.198955 3.598399 0.000000 16 O 2.667533 4.648730 6.195618 2.920188 2.597462 17 S 1.825641 4.369289 6.125240 2.418091 1.693129 18 H 3.739185 5.305819 5.830782 4.591788 2.108982 19 H 1.109882 3.057134 5.029350 1.776978 2.860468 16 17 18 19 16 O 0.000000 17 S 1.459517 0.000000 18 H 2.935034 3.058742 0.000000 19 H 3.581939 2.411355 4.365931 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 -3.055918 0.505614 -0.269815 2 6 0 -1.928823 1.314787 -0.147913 3 6 0 -0.665973 0.749465 0.109014 4 6 0 -0.542115 -0.642371 0.257999 5 6 0 -1.689523 -1.450613 0.124242 6 6 0 -2.932549 -0.883868 -0.142599 7 1 0 0.308311 2.566567 0.851108 8 1 0 -4.030371 0.947963 -0.466729 9 1 0 -2.027451 2.394130 -0.251689 10 6 0 0.489428 1.710229 0.157481 11 6 0 0.740854 -1.310231 0.619909 12 1 0 -1.599806 -2.530890 0.225178 13 1 0 -3.810237 -1.517886 -0.257395 14 1 0 0.785683 -2.338091 0.217965 15 8 0 1.728366 1.103856 0.679292 16 8 0 2.162149 -0.355155 -1.425447 17 16 0 2.202779 -0.387490 0.033146 18 1 0 0.702382 2.126104 -0.853734 19 1 0 0.810626 -1.395746 1.724290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1192827 0.7416320 0.6195583 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 342.9559454116 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.017524 0.006470 -0.002653 Ang= -2.16 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) = -0.761073544461E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9978 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 -0.000453146 -0.000284317 -0.000095967 2 6 -0.000197082 -0.001641337 0.000247569 3 6 0.001519904 0.001901786 -0.000442248 4 6 -0.001447870 0.000361532 0.002220313 5 6 0.001071532 0.000227077 -0.000472919 6 6 -0.000802126 0.000341956 -0.000662501 7 1 0.003631228 -0.006107810 0.000444588 8 1 -0.000025018 0.000250616 -0.000118491 9 1 -0.000014314 0.000281437 -0.000324741 10 6 0.018714925 -0.007629971 0.010338865 11 6 -0.000238309 0.001121856 -0.002779849 12 1 -0.000146947 -0.000076716 0.000143588 13 1 -0.000019908 -0.000164208 0.000397197 14 1 0.000024587 -0.001204122 0.000326782 15 8 -0.020967444 0.010822388 -0.014542063 16 8 -0.000293891 -0.000045562 -0.003221847 17 16 -0.003417233 0.004640445 0.005811826 18 1 0.002311909 -0.002685117 0.003156023 19 1 0.000749202 -0.000109935 -0.000426125 ------------------------------------------------------------------- Cartesian Forces: Max 0.020967444 RMS 0.005069845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091075250 RMS 0.020038515 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 21 20 22 23 25 24 DE= 1.60D-03 DEPred=-2.58D-04 R=-6.22D+00 Trust test=-6.22D+00 RLast= 6.76D-01 DXMaxT set to 1.24D-01 ITU= -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 0 ITU= -1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75983. Iteration 1 RMS(Cart)= 0.10082279 RMS(Int)= 0.00605083 Iteration 2 RMS(Cart)= 0.00716293 RMS(Int)= 0.00005428 Iteration 3 RMS(Cart)= 0.00006620 RMS(Int)= 0.00001792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 0.00679 0.00032 0.00000 0.00033 2.63238 R2 2.64701 0.00987 0.00078 0.00000 0.00079 2.64780 R3 2.05625 0.00014 0.00019 0.00000 0.00019 2.05644 R4 2.65934 -0.00316 -0.00064 0.00000 -0.00065 2.65870 R5 2.05753 0.00035 0.00094 0.00000 0.00094 2.05847 R6 2.65555 -0.03147 -0.00099 0.00000 -0.00099 2.65455 R7 2.84111 0.00693 0.00175 0.00000 0.00175 2.84287 R8 2.66424 -0.00656 -0.00198 0.00000 -0.00198 2.66226 R9 2.81755 -0.03154 -0.00319 0.00000 -0.00319 2.81435 R10 2.63040 0.00433 0.00102 0.00000 0.00102 2.63142 R11 2.05732 0.00009 0.00002 0.00000 0.00002 2.05733 R12 2.05754 0.00010 0.00003 0.00000 0.00003 2.05757 R13 2.11044 -0.00567 -0.00378 0.00000 -0.00378 2.10666 R14 2.10504 -0.00316 -0.00101 0.00000 -0.00101 2.10402 R15 2.08733 0.00109 -0.00088 0.00000 -0.00088 2.08644 R16 3.44996 -0.00778 0.00418 0.00000 0.00418 3.45414 R17 2.09737 -0.00042 -0.00129 0.00000 -0.00129 2.09609 R18 3.19955 0.01319 -0.01840 0.00000 -0.01840 3.18115 R19 2.75809 0.00320 0.00090 0.00000 0.00090 2.75899 A1 2.09102 0.00266 0.00048 0.00000 0.00049 2.09150 A2 2.09942 -0.00157 -0.00074 0.00000 -0.00074 2.09868 A3 2.09274 -0.00109 0.00025 0.00000 0.00025 2.09299 A4 2.10455 -0.01019 0.00015 0.00000 0.00015 2.10470 A5 2.08779 0.00507 0.00030 0.00000 0.00031 2.08810 A6 2.09084 0.00512 -0.00046 0.00000 -0.00045 2.09039 A7 2.09016 0.00255 -0.00207 0.00000 -0.00206 2.08810 A8 2.02507 0.04701 0.00907 0.00000 0.00909 2.03416 A9 2.16734 -0.04950 -0.00658 0.00000 -0.00655 2.16078 A10 2.07832 0.02195 0.00407 0.00000 0.00408 2.08240 A11 2.14746 -0.09108 -0.01954 0.00000 -0.01951 2.12795 A12 2.05617 0.06910 0.01618 0.00000 0.01620 2.07238 A13 2.10778 -0.01658 -0.00245 0.00000 -0.00245 2.10533 A14 2.08632 0.00842 0.00070 0.00000 0.00070 2.08702 A15 2.08907 0.00816 0.00175 0.00000 0.00175 2.09082 A16 2.09434 -0.00037 -0.00008 0.00000 -0.00008 2.09426 A17 2.09100 0.00043 0.00052 0.00000 0.00051 2.09151 A18 2.09784 -0.00005 -0.00043 0.00000 -0.00044 2.09740 A19 1.96643 0.00266 -0.01511 0.00000 -0.01511 1.95132 A20 1.93502 0.00307 0.00128 0.00000 0.00128 1.93631 A21 1.88446 0.00164 0.01187 0.00000 0.01186 1.89632 A22 1.94273 0.03769 0.00814 0.00000 0.00814 1.95087 A23 1.96561 -0.08920 -0.02415 0.00000 -0.02416 1.94146 A24 1.90724 0.01238 0.01280 0.00000 0.01283 1.92007 A25 1.89745 0.02647 0.00885 0.00000 0.00883 1.90629 A26 1.86277 -0.00945 -0.00406 0.00000 -0.00404 1.85873 A27 1.88432 0.02592 -0.00088 0.00000 -0.00090 1.88342 A28 1.66912 -0.02697 0.00832 0.00000 0.00832 1.67744 A29 1.88610 -0.00218 -0.00443 0.00000 -0.00443 1.88166 A30 1.93272 -0.00804 0.01320 0.00000 0.01320 1.94592 D1 -0.00564 0.00051 0.00008 0.00000 0.00008 -0.00555 D2 3.13692 0.00065 -0.00176 0.00000 -0.00177 3.13515 D3 3.13967 -0.00007 0.00108 0.00000 0.00108 3.14075 D4 -0.00097 0.00008 -0.00076 0.00000 -0.00077 -0.00173 D5 0.01631 -0.00042 -0.00599 0.00000 -0.00598 0.01033 D6 -3.12058 -0.00080 -0.00570 0.00000 -0.00571 -3.12629 D7 -3.12898 0.00015 -0.00699 0.00000 -0.00698 -3.13596 D8 0.01731 -0.00023 -0.00670 0.00000 -0.00671 0.01060 D9 -0.01171 0.00050 0.00634 0.00000 0.00633 -0.00538 D10 3.09371 0.00096 0.02549 0.00000 0.02545 3.11916 D11 3.12892 0.00036 0.00818 0.00000 0.00818 3.13711 D12 -0.04884 0.00082 0.02733 0.00000 0.02730 -0.02153 D13 0.01816 -0.00132 -0.00674 0.00000 -0.00673 0.01143 D14 -3.06899 -0.00313 -0.02802 0.00000 -0.02807 -3.09706 D15 -3.08414 -0.00404 -0.02765 0.00000 -0.02767 -3.11181 D16 0.11189 -0.00586 -0.04893 0.00000 -0.04900 0.06289 D17 0.90941 0.00257 0.20277 0.00000 0.20278 1.11219 D18 -1.20482 -0.00361 0.19713 0.00000 0.19714 -1.00768 D19 -2.27014 0.00438 0.22291 0.00000 0.22290 -2.04723 D20 1.89882 -0.00179 0.21727 0.00000 0.21726 2.11608 D21 -0.00760 0.00154 0.00087 0.00000 0.00088 -0.00672 D22 3.12758 0.00140 0.00172 0.00000 0.00174 3.12932 D23 3.08240 -0.00168 0.02050 0.00000 0.02042 3.10283 D24 -0.06560 -0.00182 0.02135 0.00000 0.02129 -0.04432 D25 -2.65008 0.00505 -0.08813 0.00000 -0.08813 -2.73822 D26 -0.51396 0.00270 -0.08821 0.00000 -0.08821 -0.60218 D27 1.58008 -0.01363 -0.09629 0.00000 -0.09626 1.48382 D28 0.54530 0.00456 -0.10898 0.00000 -0.10900 0.43630 D29 2.68142 0.00222 -0.10907 0.00000 -0.10908 2.57234 D30 -1.50772 -0.01412 -0.11715 0.00000 -0.11713 -1.62485 D31 -0.00969 -0.00066 0.00551 0.00000 0.00550 -0.00419 D32 3.12719 -0.00027 0.00523 0.00000 0.00523 3.13242 D33 3.13833 -0.00052 0.00467 0.00000 0.00464 -3.14022 D34 -0.00798 -0.00013 0.00438 0.00000 0.00437 -0.00361 D35 0.88635 -0.03182 0.05836 0.00000 0.05834 0.94470 D36 -1.10297 -0.01175 0.04187 0.00000 0.04186 -1.06111 D37 3.04776 -0.02548 0.05853 0.00000 0.05853 3.10629 D38 1.05844 -0.00542 0.04205 0.00000 0.04205 1.10048 D39 -1.22088 -0.00912 0.05788 0.00000 0.05789 -1.16299 D40 3.07298 0.01094 0.04140 0.00000 0.04141 3.11439 Item Value Threshold Converged? Maximum Force 0.091075 0.000450 NO RMS Force 0.020039 0.000300 NO Maximum Displacement 0.437700 0.001800 NO RMS Displacement 0.104043 0.001200 NO Predicted change in Energy=-1.101869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963151 0.389885 -0.351277 2 6 0 -1.878122 1.260343 -0.277392 3 6 0 -0.618116 0.799565 0.146279 4 6 0 -0.455865 -0.549178 0.503814 5 6 0 -1.557838 -1.422733 0.418397 6 6 0 -2.799670 -0.958585 -0.007565 7 1 0 0.300207 2.630282 0.892487 8 1 0 -3.935448 0.752474 -0.678984 9 1 0 -2.007346 2.306732 -0.551132 10 6 0 0.496351 1.809923 0.163579 11 6 0 0.839973 -1.078733 1.012111 12 1 0 -1.434095 -2.471396 0.683440 13 1 0 -3.644251 -1.642036 -0.078991 14 1 0 0.925999 -2.168566 0.857526 15 8 0 1.773745 1.324885 0.587162 16 8 0 2.173173 -0.500481 -1.222491 17 16 0 2.255784 -0.243873 0.212401 18 1 0 0.643396 2.257545 -0.845219 19 1 0 0.916846 -0.908653 2.105496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392998 0.000000 3 C 2.431993 1.406922 0.000000 4 C 2.810606 2.430528 1.404730 0.000000 5 C 2.419274 2.790269 2.428114 1.408808 0.000000 6 C 1.401155 2.417788 2.806054 2.433628 1.392488 7 H 4.149197 2.826742 2.179832 3.291152 4.483751 8 H 1.088220 2.156802 3.418767 3.898821 3.404232 9 H 2.151235 1.089295 2.165154 3.417050 3.879556 10 C 3.774883 2.476817 1.504380 2.566678 3.838580 11 C 4.298769 3.810792 2.530552 1.489291 2.494059 12 H 3.405228 3.878947 3.413730 2.164283 1.088693 13 H 2.160264 3.403289 3.894824 3.420498 2.156063 14 H 4.809612 4.572587 3.420521 2.158026 2.630313 15 O 4.918646 3.753366 2.488240 2.913798 4.321728 16 O 5.285225 4.517379 3.369710 3.145527 4.178936 17 S 5.287407 4.426257 3.058175 2.744298 3.996982 18 H 4.091371 2.770360 2.167991 3.302418 4.470638 19 H 4.772453 4.265507 3.018716 2.139846 3.038855 6 7 8 9 10 6 C 0.000000 7 H 4.826935 0.000000 8 H 2.160675 4.892490 0.000000 9 H 3.403754 2.741080 2.479847 0.000000 10 C 4.307863 1.114795 4.633460 2.650685 0.000000 11 C 3.781689 3.749994 5.386814 4.691729 3.030250 12 H 2.151948 5.392460 4.301895 4.968228 4.725100 13 H 1.088817 5.895356 2.485652 4.300598 5.396244 14 H 4.011614 4.839605 5.875968 5.533274 4.061346 15 O 5.146267 1.992134 5.875854 4.068954 1.430531 16 O 5.139560 4.216967 6.259436 5.080149 3.173467 17 S 5.110462 3.542255 6.333927 5.026216 2.704823 18 H 4.785380 1.810065 4.822726 2.667459 1.113401 19 H 4.275513 3.791530 5.835874 5.093846 3.367271 11 12 13 14 15 11 C 0.000000 12 H 2.686804 0.000000 13 H 4.649309 2.480711 0.000000 14 H 1.104098 2.385803 4.694835 0.000000 15 O 2.613407 4.971041 6.212975 3.604992 0.000000 16 O 2.665567 4.530945 6.037645 2.943539 2.601221 17 S 1.827855 4.335775 6.070435 2.426718 1.683392 18 H 3.823490 5.386618 5.846174 4.750754 2.049209 19 H 1.109201 3.160907 5.110131 1.773385 2.833427 16 17 18 19 16 O 0.000000 17 S 1.459996 0.000000 18 H 3.176360 3.158393 0.000000 19 H 3.580567 2.412156 4.336624 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 -3.025477 0.498900 -0.323924 2 6 0 -1.904407 1.313589 -0.182765 3 6 0 -0.652415 0.759000 0.140310 4 6 0 -0.534690 -0.628114 0.328247 5 6 0 -1.673143 -1.443859 0.175841 6 6 0 -2.906912 -0.886317 -0.149713 7 1 0 0.360414 2.451114 1.069072 8 1 0 -3.991327 0.933917 -0.573160 9 1 0 -1.998976 2.389430 -0.324841 10 6 0 0.502094 1.718226 0.241080 11 6 0 0.752740 -1.262475 0.725863 12 1 0 -1.584389 -2.520702 0.309199 13 1 0 -3.780186 -1.524629 -0.274102 14 1 0 0.790068 -2.328051 0.439180 15 8 0 1.770466 1.138943 0.560582 16 8 0 2.043343 -0.467734 -1.466848 17 16 0 2.177578 -0.389657 -0.015134 18 1 0 0.638027 2.278796 -0.711257 19 1 0 0.867902 -1.228742 1.828553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0784138 0.7545713 0.6309271 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 343.5535492923 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004515 0.001602 -0.000546 Ang= -0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013015 -0.004868 0.002104 Ang= 1.61 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) = -0.777702181315E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9977 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 -0.000284534 -0.000571814 0.000046341 2 6 0.000273681 -0.000826308 0.000100437 3 6 0.000833988 0.001207413 0.000087106 4 6 -0.000922273 -0.000107635 0.001755958 5 6 0.000969317 0.000162591 -0.000283354 6 6 -0.000531012 0.000496808 -0.000542172 7 1 -0.000009552 -0.001789735 -0.000551649 8 1 0.000012994 0.000179829 -0.000053169 9 1 0.000024619 0.000078889 -0.000190905 10 6 0.001896824 0.000989148 0.000302056 11 6 -0.000086642 0.001037783 -0.001569396 12 1 -0.000156496 -0.000011687 0.000058579 13 1 0.000017085 -0.000110409 0.000269977 14 1 0.000116702 -0.000813085 0.000107848 15 8 -0.001167831 0.000780710 -0.000526061 16 8 -0.000163096 0.000000714 -0.001415449 17 16 -0.000839590 0.000609239 0.002251265 18 1 -0.000165340 -0.001186619 0.000540559 19 1 0.000181154 -0.000125833 -0.000387973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251265 RMS 0.000773528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006536324 RMS 0.001431845 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 25 24 26 ITU= 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 1 ITU= 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00842 0.01077 0.01740 0.01930 Eigenvalues --- 0.02040 0.02097 0.02112 0.02126 0.02149 Eigenvalues --- 0.02200 0.04788 0.06443 0.07116 0.09047 Eigenvalues --- 0.09794 0.11041 0.13796 0.15989 0.16000 Eigenvalues --- 0.16005 0.16523 0.18132 0.19425 0.21939 Eigenvalues --- 0.22045 0.23280 0.23907 0.24731 0.26467 Eigenvalues --- 0.30196 0.33374 0.33694 0.34116 0.34802 Eigenvalues --- 0.34845 0.34946 0.34988 0.35376 0.37002 Eigenvalues --- 0.37119 0.40312 0.41042 0.43028 0.44677 Eigenvalues --- 0.46282 0.47578 0.56397 0.91918 1.37629 Eigenvalues --- 16.00547 RFO step: Lambda=-1.63578991D-04 EMin= 1.08603268D-03 Quartic linear search produced a step of 0.09993. Iteration 1 RMS(Cart)= 0.02657695 RMS(Int)= 0.00036041 Iteration 2 RMS(Cart)= 0.00044557 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 0.00070 -0.00001 0.00280 0.00279 2.63517 R2 2.64780 0.00022 -0.00002 -0.00431 -0.00434 2.64346 R3 2.05644 0.00006 -0.00001 0.00018 0.00017 2.05661 R4 2.65870 -0.00034 0.00002 -0.00180 -0.00179 2.65691 R5 2.05847 0.00012 -0.00003 -0.00023 -0.00026 2.05821 R6 2.65455 -0.00243 0.00003 0.00426 0.00430 2.65885 R7 2.84287 -0.00006 -0.00006 -0.00492 -0.00497 2.83789 R8 2.66226 -0.00078 0.00006 -0.00343 -0.00336 2.65890 R9 2.81435 -0.00276 0.00010 -0.00163 -0.00153 2.81283 R10 2.63142 0.00065 -0.00003 0.00284 0.00281 2.63423 R11 2.05733 0.00001 0.00000 -0.00036 -0.00036 2.05698 R12 2.05757 0.00004 0.00000 0.00014 0.00014 2.05770 R13 2.10666 -0.00168 0.00012 -0.00654 -0.00642 2.10024 R14 2.10402 -0.00099 0.00003 -0.00455 -0.00451 2.09951 R15 2.08644 0.00080 0.00003 0.00651 0.00653 2.09298 R16 3.45414 -0.00118 -0.00013 -0.00624 -0.00637 3.44778 R17 2.09609 -0.00039 0.00004 -0.00199 -0.00195 2.09414 R18 3.18115 0.00094 0.00058 0.01238 0.01296 3.19411 R19 2.75899 0.00140 -0.00003 0.00154 0.00151 2.76050 A1 2.09150 0.00004 -0.00001 -0.00013 -0.00015 2.09135 A2 2.09868 -0.00020 0.00002 -0.00356 -0.00353 2.09515 A3 2.09299 0.00016 -0.00001 0.00368 0.00368 2.09667 A4 2.10470 -0.00028 -0.00001 0.00284 0.00283 2.10753 A5 2.08810 0.00014 -0.00001 -0.00376 -0.00377 2.08433 A6 2.09039 0.00014 0.00001 0.00092 0.00094 2.09132 A7 2.08810 -0.00029 0.00007 -0.00432 -0.00425 2.08385 A8 2.03416 0.00356 -0.00028 0.00292 0.00263 2.03679 A9 2.16078 -0.00328 0.00021 0.00137 0.00158 2.16236 A10 2.08240 0.00177 -0.00013 0.00199 0.00182 2.08422 A11 2.12795 -0.00654 0.00062 0.00093 0.00150 2.12945 A12 2.07238 0.00478 -0.00051 -0.00239 -0.00295 2.06942 A13 2.10533 -0.00102 0.00008 0.00057 0.00065 2.10598 A14 2.08702 0.00065 -0.00002 0.00351 0.00348 2.09050 A15 2.09082 0.00036 -0.00006 -0.00407 -0.00413 2.08669 A16 2.09426 -0.00023 0.00000 -0.00087 -0.00087 2.09339 A17 2.09151 0.00030 -0.00002 0.00402 0.00401 2.09552 A18 2.09740 -0.00007 0.00001 -0.00315 -0.00313 2.09427 A19 1.95132 -0.00078 0.00048 0.00285 0.00332 1.95464 A20 1.93631 -0.00069 -0.00004 -0.00310 -0.00314 1.93316 A21 1.89632 0.00105 -0.00038 0.00550 0.00513 1.90145 A22 1.95087 0.00224 -0.00026 -0.00093 -0.00118 1.94969 A23 1.94146 -0.00574 0.00076 0.00493 0.00569 1.94715 A24 1.92007 0.00114 -0.00040 -0.00337 -0.00380 1.91627 A25 1.90629 0.00246 -0.00028 -0.00591 -0.00618 1.90011 A26 1.85873 -0.00072 0.00013 -0.00226 -0.00213 1.85660 A27 1.88342 0.00082 0.00003 0.00750 0.00753 1.89095 A28 1.67744 -0.00151 -0.00026 -0.00188 -0.00214 1.67530 A29 1.88166 0.00008 0.00014 0.00528 0.00542 1.88708 A30 1.94592 -0.00046 -0.00042 -0.01241 -0.01281 1.93310 D1 -0.00555 -0.00011 0.00000 -0.00469 -0.00471 -0.01026 D2 3.13515 -0.00022 0.00005 -0.00488 -0.00484 3.13031 D3 3.14075 -0.00003 -0.00003 -0.00499 -0.00503 3.13572 D4 -0.00173 -0.00014 0.00002 -0.00518 -0.00516 -0.00690 D5 0.01033 0.00000 0.00019 -0.00384 -0.00365 0.00668 D6 -3.12629 -0.00004 0.00018 -0.00646 -0.00628 -3.13258 D7 -3.13596 -0.00008 0.00022 -0.00356 -0.00335 -3.13930 D8 0.01060 -0.00012 0.00021 -0.00618 -0.00598 0.00462 D9 -0.00538 0.00007 -0.00020 0.01114 0.01093 0.00555 D10 3.11916 -0.00036 -0.00081 0.00936 0.00854 3.12771 D11 3.13711 0.00018 -0.00026 0.01133 0.01106 -3.13502 D12 -0.02153 -0.00024 -0.00087 0.00955 0.00868 -0.01286 D13 0.01143 0.00009 0.00021 -0.00899 -0.00876 0.00266 D14 -3.09706 -0.00054 0.00088 -0.02801 -0.02715 -3.12421 D15 -3.11181 0.00048 0.00087 -0.00708 -0.00620 -3.11801 D16 0.06289 -0.00015 0.00154 -0.02611 -0.02459 0.03830 D17 1.11219 0.00032 -0.00640 -0.01859 -0.02499 1.08720 D18 -1.00768 0.00000 -0.00623 -0.02543 -0.03165 -1.03933 D19 -2.04723 -0.00009 -0.00704 -0.02051 -0.02755 -2.07479 D20 2.11608 -0.00041 -0.00686 -0.02735 -0.03422 2.08186 D21 -0.00672 -0.00020 -0.00003 0.00054 0.00051 -0.00620 D22 3.12932 -0.00008 -0.00005 0.00198 0.00193 3.13126 D23 3.10283 0.00019 -0.00066 0.01901 0.01835 3.12118 D24 -0.04432 0.00032 -0.00068 0.02045 0.01977 -0.02455 D25 -2.73822 0.00106 0.00278 0.04125 0.04403 -2.69419 D26 -0.60218 0.00171 0.00279 0.03650 0.03928 -0.56289 D27 1.48382 -0.00018 0.00304 0.04682 0.04985 1.53367 D28 0.43630 0.00049 0.00344 0.02225 0.02570 0.46200 D29 2.57234 0.00114 0.00344 0.01750 0.02096 2.59330 D30 -1.62485 -0.00075 0.00370 0.02782 0.03153 -1.59333 D31 -0.00419 0.00015 -0.00018 0.00590 0.00573 0.00154 D32 3.13242 0.00019 -0.00017 0.00855 0.00838 3.14080 D33 -3.14022 0.00002 -0.00015 0.00444 0.00429 -3.13593 D34 -0.00361 0.00006 -0.00014 0.00708 0.00694 0.00333 D35 0.94470 -0.00174 -0.00184 -0.00312 -0.00495 0.93975 D36 -1.06111 -0.00066 -0.00132 0.00968 0.00837 -1.05274 D37 3.10629 -0.00108 -0.00185 -0.00509 -0.00693 3.09935 D38 1.10048 0.00001 -0.00133 0.00771 0.00639 1.10687 D39 -1.16299 -0.00019 -0.00183 -0.00680 -0.00865 -1.17164 D40 3.11439 0.00089 -0.00131 0.00599 0.00467 3.11906 Item Value Threshold Converged? Maximum Force 0.006536 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.117699 0.001800 NO RMS Displacement 0.026589 0.001200 NO Predicted change in Energy=-8.721200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962440 0.387779 -0.352473 2 6 0 -1.873292 1.256166 -0.287558 3 6 0 -0.615795 0.801008 0.146378 4 6 0 -0.458222 -0.548540 0.511828 5 6 0 -1.560875 -1.419023 0.433421 6 6 0 -2.803837 -0.955139 0.005610 7 1 0 0.289760 2.646675 0.863320 8 1 0 -3.931997 0.753698 -0.684863 9 1 0 -2.001605 2.298013 -0.577992 10 6 0 0.497513 1.808732 0.163396 11 6 0 0.840696 -1.087285 0.999833 12 1 0 -1.443186 -2.466389 0.705479 13 1 0 -3.649638 -1.638528 -0.051643 14 1 0 0.930416 -2.174765 0.810051 15 8 0 1.765206 1.329896 0.637108 16 8 0 2.171126 -0.438198 -1.220366 17 16 0 2.254483 -0.234288 0.223724 18 1 0 0.669985 2.222275 -0.853257 19 1 0 0.913279 -0.954688 2.097645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394473 0.000000 3 C 2.434411 1.405977 0.000000 4 C 2.809772 2.428663 1.407005 0.000000 5 C 2.417964 2.788199 2.429838 1.407030 0.000000 6 C 1.398859 2.416967 2.809163 2.433821 1.393974 7 H 4.142170 2.817238 2.177273 3.300367 4.487713 8 H 1.088311 2.156059 3.419123 3.898077 3.404923 9 H 2.150130 1.089156 2.164765 3.416519 3.877313 10 C 3.775779 2.475764 1.501749 2.567404 3.837744 11 C 4.297486 3.809839 2.532864 1.488484 2.489662 12 H 3.402010 3.876665 3.416586 2.164671 1.088504 13 H 2.160708 3.404455 3.898045 3.419168 2.155551 14 H 4.803376 4.564736 3.418545 2.159134 2.630499 15 O 4.921128 3.754879 2.487911 2.913392 4.319822 16 O 5.271525 4.483115 3.342237 3.150578 4.198197 17 S 5.285382 4.418302 3.052264 2.746002 4.000566 18 H 4.100082 2.778784 2.161597 3.288423 4.459970 19 H 4.777708 4.282762 3.037758 2.135600 3.017729 6 7 8 9 10 6 C 0.000000 7 H 4.824838 0.000000 8 H 2.160931 4.878879 0.000000 9 H 3.401053 2.729340 2.474418 0.000000 10 C 4.308455 1.111397 4.631760 2.652290 0.000000 11 C 3.780021 3.776854 5.385724 4.693448 3.033861 12 H 2.150596 5.401059 4.300720 4.965749 4.726185 13 H 1.088889 5.892281 2.490671 4.299932 5.397101 14 H 4.009894 4.864109 5.869729 5.525319 4.058794 15 O 5.147458 1.990483 5.876882 4.074627 1.435525 16 O 5.149805 4.171058 6.241433 5.031021 3.124815 17 S 5.114079 3.545302 6.330418 5.016930 2.695276 18 H 4.785504 1.808680 4.833561 2.686801 1.111013 19 H 4.265391 3.857739 5.842742 5.122074 3.398627 11 12 13 14 15 11 C 0.000000 12 H 2.684155 0.000000 13 H 4.644628 2.475281 0.000000 14 H 1.107555 2.393735 4.691157 0.000000 15 O 2.613246 4.970939 6.213410 3.606859 0.000000 16 O 2.668453 4.570086 6.057062 2.945780 2.596370 17 S 1.824485 4.345932 6.075061 2.421236 1.690251 18 H 3.796877 5.373893 5.848720 4.708331 2.053544 19 H 1.108170 3.126707 5.089920 1.773916 2.842230 16 17 18 19 16 O 0.000000 17 S 1.460795 0.000000 18 H 3.076737 3.115321 0.000000 19 H 3.585824 2.414412 4.342823 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 -3.022088 0.512880 -0.320003 2 6 0 -1.891984 1.318217 -0.182705 3 6 0 -0.644501 0.757081 0.142386 4 6 0 -0.539212 -0.634219 0.323660 5 6 0 -1.683311 -1.439287 0.173215 6 6 0 -2.915684 -0.870929 -0.145205 7 1 0 0.368020 2.452568 1.059251 8 1 0 -3.983155 0.960081 -0.566547 9 1 0 -1.980178 2.393670 -0.330638 10 6 0 0.514787 1.705682 0.249421 11 6 0 0.747365 -1.286998 0.689973 12 1 0 -1.606544 -2.517344 0.302610 13 1 0 -3.793923 -1.504371 -0.259777 14 1 0 0.780199 -2.342981 0.357556 15 8 0 1.772556 1.115442 0.610482 16 8 0 2.038198 -0.409185 -1.474244 17 16 0 2.175152 -0.400299 -0.019910 18 1 0 0.675259 2.241388 -0.710588 19 1 0 0.859628 -1.302837 1.792328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0850557 0.7544351 0.6320966 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 343.6731169223 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007852 0.000027 0.001800 Ang= -0.92 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) = -0.778149127974E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9977 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 0.000014767 0.000638597 -0.000251917 2 6 -0.000133023 -0.000545453 0.000329427 3 6 -0.000941591 -0.001521388 0.000594032 4 6 -0.000521326 0.000799988 -0.000159769 5 6 -0.000262248 0.000149347 -0.000220773 6 6 -0.000167150 -0.000493302 0.000178556 7 1 -0.000375018 -0.000559056 0.000280953 8 1 -0.000040113 -0.000042776 -0.000087849 9 1 0.000126141 0.000300686 -0.000045667 10 6 0.005459351 -0.000011786 0.001245411 11 6 -0.000031006 -0.000969212 -0.001471714 12 1 0.000129846 -0.000071437 0.000127605 13 1 -0.000047019 0.000045860 -0.000005091 14 1 -0.000283779 0.000383326 0.000394066 15 8 -0.003632141 -0.000149555 -0.002247988 16 8 -0.000253228 -0.000219671 -0.001167101 17 16 -0.000059361 0.002467085 0.002754879 18 1 0.000211506 -0.000342842 -0.000390955 19 1 0.000805390 0.000141589 0.000143897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005459351 RMS 0.001153144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013572557 RMS 0.003035498 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 25 24 26 27 DE= -4.47D-05 DEPred=-8.72D-05 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.0799D-01 3.7704D-01 Trust test= 5.12D-01 RLast= 1.26D-01 DXMaxT set to 2.08D-01 ITU= 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 ITU= 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00979 0.01314 0.01734 0.01937 Eigenvalues --- 0.02039 0.02097 0.02116 0.02131 0.02165 Eigenvalues --- 0.02320 0.04870 0.06458 0.07131 0.09032 Eigenvalues --- 0.09810 0.11247 0.14320 0.15985 0.16000 Eigenvalues --- 0.16006 0.16511 0.18179 0.19200 0.21971 Eigenvalues --- 0.22129 0.23286 0.24420 0.24824 0.26735 Eigenvalues --- 0.31677 0.33253 0.33627 0.34104 0.34810 Eigenvalues --- 0.34840 0.34945 0.34995 0.35513 0.37000 Eigenvalues --- 0.39610 0.40826 0.41478 0.42934 0.44920 Eigenvalues --- 0.46326 0.48196 0.56995 0.92041 1.39097 Eigenvalues --- 9.86090 RFO step: Lambda=-1.43931727D-04 EMin= 1.30288815D-03 Quartic linear search produced a step of -0.31983. Iteration 1 RMS(Cart)= 0.03102460 RMS(Int)= 0.00049080 Iteration 2 RMS(Cart)= 0.00053155 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 0.00084 -0.00089 0.00026 -0.00063 2.63454 R2 2.64346 0.00188 0.00139 -0.00062 0.00076 2.64422 R3 2.05661 0.00005 -0.00006 0.00003 -0.00002 2.05659 R4 2.65691 -0.00052 0.00057 -0.00116 -0.00059 2.65632 R5 2.05821 0.00028 0.00008 0.00024 0.00032 2.05853 R6 2.65885 -0.00480 -0.00137 0.00034 -0.00103 2.65782 R7 2.83789 0.00333 0.00159 0.00192 0.00351 2.84140 R8 2.65890 -0.00067 0.00107 0.00019 0.00126 2.66016 R9 2.81283 -0.00414 0.00049 0.00112 0.00161 2.81444 R10 2.63423 0.00069 -0.00090 0.00043 -0.00048 2.63375 R11 2.05698 0.00011 0.00011 0.00013 0.00025 2.05722 R12 2.05770 0.00001 -0.00004 0.00006 0.00001 2.05772 R13 2.10024 -0.00017 0.00205 -0.00019 0.00187 2.10210 R14 2.09951 0.00026 0.00144 0.00004 0.00149 2.10100 R15 2.09298 -0.00047 -0.00209 -0.00003 -0.00212 2.09086 R16 3.44778 -0.00180 0.00204 -0.00024 0.00180 3.44957 R17 2.09414 0.00021 0.00062 -0.00028 0.00034 2.09448 R18 3.19411 0.00036 -0.00415 0.00590 0.00175 3.19587 R19 2.76050 0.00120 -0.00048 0.00056 0.00008 2.76058 A1 2.09135 0.00029 0.00005 -0.00085 -0.00080 2.09055 A2 2.09515 -0.00010 0.00113 0.00029 0.00141 2.09657 A3 2.09667 -0.00019 -0.00118 0.00057 -0.00061 2.09606 A4 2.10753 -0.00125 -0.00091 0.00111 0.00022 2.10775 A5 2.08433 0.00079 0.00120 0.00016 0.00136 2.08569 A6 2.09132 0.00045 -0.00030 -0.00128 -0.00158 2.08974 A7 2.08385 0.00031 0.00136 0.00040 0.00175 2.08559 A8 2.03679 0.00588 -0.00084 0.00112 0.00025 2.03704 A9 2.16236 -0.00619 -0.00051 -0.00177 -0.00230 2.16006 A10 2.08422 0.00323 -0.00058 -0.00170 -0.00227 2.08195 A11 2.12945 -0.01357 -0.00048 0.00639 0.00592 2.13537 A12 2.06942 0.01034 0.00095 -0.00467 -0.00372 2.06570 A13 2.10598 -0.00237 -0.00021 0.00145 0.00124 2.10722 A14 2.09050 0.00104 -0.00111 -0.00059 -0.00170 2.08881 A15 2.08669 0.00133 0.00132 -0.00085 0.00047 2.08716 A16 2.09339 -0.00021 0.00028 -0.00041 -0.00013 2.09326 A17 2.09552 0.00004 -0.00128 0.00034 -0.00094 2.09458 A18 2.09427 0.00017 0.00100 0.00007 0.00107 2.09534 A19 1.95464 -0.00095 -0.00106 -0.00021 -0.00127 1.95337 A20 1.93316 0.00000 0.00101 -0.00216 -0.00116 1.93201 A21 1.90145 0.00069 -0.00164 -0.00004 -0.00169 1.89976 A22 1.94969 0.00568 0.00038 -0.00247 -0.00211 1.94759 A23 1.94715 -0.01351 -0.00182 0.00948 0.00766 1.95481 A24 1.91627 0.00222 0.00122 -0.00109 0.00016 1.91642 A25 1.90011 0.00487 0.00198 -0.00086 0.00110 1.90121 A26 1.85660 -0.00151 0.00068 0.00074 0.00142 1.85802 A27 1.89095 0.00282 -0.00241 -0.00640 -0.00880 1.88215 A28 1.67530 -0.00658 0.00068 -0.00132 -0.00064 1.67466 A29 1.88708 -0.00068 -0.00173 -0.00014 -0.00188 1.88521 A30 1.93310 -0.00070 0.00410 -0.00679 -0.00270 1.93040 D1 -0.01026 0.00007 0.00151 0.00052 0.00202 -0.00824 D2 3.13031 -0.00001 0.00155 -0.00056 0.00098 3.13129 D3 3.13572 0.00007 0.00161 0.00014 0.00175 3.13747 D4 -0.00690 -0.00002 0.00165 -0.00093 0.00072 -0.00618 D5 0.00668 -0.00006 0.00117 -0.00008 0.00109 0.00777 D6 -3.13258 -0.00005 0.00201 -0.00103 0.00099 -3.13159 D7 -3.13930 -0.00006 0.00107 0.00030 0.00137 -3.13794 D8 0.00462 -0.00004 0.00191 -0.00065 0.00126 0.00588 D9 0.00555 -0.00002 -0.00349 -0.00121 -0.00470 0.00085 D10 3.12771 -0.00017 -0.00273 -0.01479 -0.01753 3.11017 D11 -3.13502 0.00006 -0.00354 -0.00013 -0.00366 -3.13868 D12 -0.01286 -0.00009 -0.00278 -0.01371 -0.01650 -0.02936 D13 0.00266 -0.00002 0.00280 0.00145 0.00424 0.00691 D14 -3.12421 -0.00013 0.00868 0.00049 0.00919 -3.11502 D15 -3.11801 -0.00001 0.00198 0.01603 0.01800 -3.10001 D16 0.03830 -0.00012 0.00786 0.01507 0.02294 0.06124 D17 1.08720 0.00008 0.00799 -0.06394 -0.05595 1.03125 D18 -1.03933 -0.00015 0.01012 -0.06220 -0.05209 -1.09142 D19 -2.07479 0.00001 0.00881 -0.07817 -0.06934 -2.14413 D20 2.08186 -0.00022 0.01094 -0.07643 -0.06548 2.01639 D21 -0.00620 0.00003 -0.00016 -0.00103 -0.00120 -0.00740 D22 3.13126 0.00007 -0.00062 0.00113 0.00051 3.13176 D23 3.12118 -0.00007 -0.00587 -0.00001 -0.00586 3.11532 D24 -0.02455 -0.00002 -0.00632 0.00215 -0.00416 -0.02871 D25 -2.69419 0.00092 -0.01408 0.03556 0.02147 -2.67272 D26 -0.56289 0.00158 -0.01256 0.03948 0.02691 -0.53598 D27 1.53367 -0.00212 -0.01594 0.03685 0.02091 1.55458 D28 0.46200 0.00087 -0.00822 0.03458 0.02636 0.48836 D29 2.59330 0.00153 -0.00670 0.03851 0.03180 2.62510 D30 -1.59333 -0.00217 -0.01008 0.03588 0.02580 -1.56753 D31 0.00154 0.00001 -0.00183 0.00033 -0.00149 0.00005 D32 3.14080 -0.00001 -0.00268 0.00129 -0.00139 3.13941 D33 -3.13593 -0.00003 -0.00137 -0.00182 -0.00319 -3.13912 D34 0.00333 -0.00005 -0.00222 -0.00087 -0.00308 0.00025 D35 0.93975 -0.00555 0.00158 -0.03249 -0.03093 0.90882 D36 -1.05274 -0.00194 -0.00268 -0.02456 -0.02726 -1.07999 D37 3.09935 -0.00404 0.00222 -0.02983 -0.02761 3.07174 D38 1.10687 -0.00043 -0.00204 -0.02190 -0.02394 1.08293 D39 -1.17164 -0.00175 0.00277 -0.03283 -0.03005 -1.20169 D40 3.11906 0.00187 -0.00149 -0.02490 -0.02638 3.09268 Item Value Threshold Converged? Maximum Force 0.013573 0.000450 NO RMS Force 0.003035 0.000300 NO Maximum Displacement 0.125542 0.001800 NO RMS Displacement 0.031026 0.001200 NO Predicted change in Energy=-8.273005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970125 0.392618 -0.336662 2 6 0 -1.880596 1.260050 -0.272527 3 6 0 -0.619999 0.801267 0.147365 4 6 0 -0.458586 -0.549249 0.505380 5 6 0 -1.562847 -1.418872 0.428077 6 6 0 -2.808417 -0.953133 0.010818 7 1 0 0.279809 2.676226 0.796886 8 1 0 -3.942380 0.759836 -0.659569 9 1 0 -2.009330 2.304662 -0.553320 10 6 0 0.500309 1.804121 0.142505 11 6 0 0.839317 -1.095430 0.990409 12 1 0 -1.442890 -2.467475 0.694847 13 1 0 -3.654634 -1.635985 -0.046841 14 1 0 0.932930 -2.176226 0.772888 15 8 0 1.742417 1.336547 0.670496 16 8 0 2.222486 -0.411921 -1.185664 17 16 0 2.265196 -0.218996 0.261749 18 1 0 0.696071 2.169543 -0.889117 19 1 0 0.902844 -0.990183 2.091920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 C 2.434002 1.405666 0.000000 4 C 2.811401 2.429160 1.406458 0.000000 5 C 2.418005 2.787191 2.428327 1.407697 0.000000 6 C 1.399263 2.416468 2.808155 2.435040 1.393723 7 H 4.130602 2.795809 2.178762 3.321731 4.505688 8 H 1.088300 2.156610 3.419221 3.899696 3.404690 9 H 2.150809 1.089326 2.163653 3.416206 3.876492 10 C 3.777017 2.477292 1.503606 2.567004 3.837427 11 C 4.299680 3.813295 2.537279 1.489335 2.488217 12 H 3.402439 3.875802 3.414902 2.164334 1.088635 13 H 2.160504 3.403699 3.897040 3.420624 2.155982 14 H 4.802488 4.562544 3.415893 2.157528 2.630852 15 O 4.910542 3.744511 2.478144 2.903086 4.309973 16 O 5.322715 4.523781 3.365786 3.172797 4.236373 17 S 5.304786 4.434030 3.062413 2.754526 4.015131 18 H 4.111406 2.801173 2.162987 3.266448 4.440093 19 H 4.775985 4.289719 3.051169 2.136591 3.005292 6 7 8 9 10 6 C 0.000000 7 H 4.829834 0.000000 8 H 2.160914 4.860112 0.000000 9 H 3.401473 2.683518 2.476784 0.000000 10 C 4.308998 1.112386 4.633718 2.651980 0.000000 11 C 3.779658 3.817839 5.387862 4.696649 3.039945 12 H 2.150766 5.425474 4.300863 4.965085 4.725213 13 H 1.088896 5.898041 2.489616 4.300261 5.397568 14 H 4.009287 4.896267 5.868648 5.522144 4.053110 15 O 5.136916 1.987445 5.866735 4.063320 1.428367 16 O 5.199469 4.152247 6.297251 5.068328 3.104960 17 S 5.132590 3.551119 6.351451 5.030383 2.687387 18 H 4.779375 1.809035 4.853369 2.729507 1.111800 19 H 4.255093 3.938000 5.840329 5.131671 3.430800 11 12 13 14 15 11 C 0.000000 12 H 2.679241 0.000000 13 H 4.643671 2.476548 0.000000 14 H 1.106435 2.394877 4.691435 0.000000 15 O 2.613895 4.961589 6.203119 3.606290 0.000000 16 O 2.667515 4.603978 6.110302 2.934561 2.594791 17 S 1.825435 4.358112 6.094873 2.422178 1.691179 18 H 3.770038 5.346591 5.841242 4.658762 2.054535 19 H 1.108350 3.104299 5.075625 1.774105 2.852894 16 17 18 19 16 O 0.000000 17 S 1.460838 0.000000 18 H 3.013610 3.080871 0.000000 19 H 3.580279 2.408373 4.348931 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 -3.033110 0.513973 -0.305530 2 6 0 -1.902195 1.317842 -0.169698 3 6 0 -0.651459 0.753656 0.135669 4 6 0 -0.542352 -0.638351 0.304593 5 6 0 -1.688516 -1.441993 0.156009 6 6 0 -2.923834 -0.871913 -0.146417 7 1 0 0.357255 2.484378 0.992467 8 1 0 -3.997095 0.962224 -0.538341 9 1 0 -1.990593 2.395232 -0.304041 10 6 0 0.514300 1.699561 0.219938 11 6 0 0.743658 -1.299401 0.661399 12 1 0 -1.609536 -2.521077 0.276280 13 1 0 -3.802888 -1.504251 -0.260899 14 1 0 0.778690 -2.344148 0.298806 15 8 0 1.749761 1.112930 0.631922 16 8 0 2.084429 -0.389009 -1.457364 17 16 0 2.184391 -0.394356 0.000040 18 1 0 0.692693 2.191668 -0.760932 19 1 0 0.848735 -1.345945 1.763775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1008282 0.7502496 0.6279882 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 343.5764717595 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002382 0.001904 -0.000960 Ang= -0.37 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) = -0.779075712657E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9977 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 -0.000075816 0.000355131 -0.000078873 2 6 -0.000214727 -0.000272004 0.000174889 3 6 0.000078139 -0.001105312 -0.000151801 4 6 -0.000707413 0.000380409 0.000109052 5 6 -0.000049768 0.000086559 0.000092178 6 6 -0.000189063 -0.000271467 0.000045951 7 1 -0.000165730 -0.000727107 0.000125782 8 1 0.000012505 0.000024332 -0.000072757 9 1 -0.000001292 0.000202045 -0.000084908 10 6 0.001467692 0.000940662 0.000566862 11 6 0.000397228 0.000182537 -0.001484376 12 1 0.000022706 -0.000070462 0.000037444 13 1 0.000026853 -0.000005140 0.000038502 14 1 -0.000147344 -0.000124571 0.000231066 15 8 0.000224878 -0.000659483 -0.000907773 16 8 -0.000075510 -0.000096276 -0.001398930 17 16 -0.000939929 0.001706770 0.002700701 18 1 0.000009157 -0.000504098 -0.000210757 19 1 0.000327433 -0.000042526 0.000267748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700701 RMS 0.000644251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003258241 RMS 0.000668691 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 23 25 24 26 27 28 DE= -9.27D-05 DEPred=-8.27D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 3.4980D-01 4.7906D-01 Trust test= 1.12D+00 RLast= 1.60D-01 DXMaxT set to 3.50D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 0 ITU= -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00920 0.01336 0.01797 0.01998 Eigenvalues --- 0.02064 0.02105 0.02126 0.02131 0.02169 Eigenvalues --- 0.02417 0.04762 0.06411 0.07190 0.08907 Eigenvalues --- 0.09818 0.11102 0.14324 0.15995 0.16000 Eigenvalues --- 0.16005 0.16577 0.18149 0.18388 0.21984 Eigenvalues --- 0.22252 0.23292 0.24411 0.24796 0.26448 Eigenvalues --- 0.31858 0.32937 0.33641 0.34093 0.34814 Eigenvalues --- 0.34834 0.34945 0.35000 0.35444 0.37040 Eigenvalues --- 0.39541 0.41004 0.41517 0.42938 0.44743 Eigenvalues --- 0.46324 0.47729 0.57071 0.91240 1.40178 Eigenvalues --- 8.36852 RFO step: Lambda=-8.85364224D-05 EMin= 9.89085490D-04 Quartic linear search produced a step of 0.40902. Iteration 1 RMS(Cart)= 0.04534380 RMS(Int)= 0.00100883 Iteration 2 RMS(Cart)= 0.00115566 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00017 -0.00026 0.00067 0.00042 2.63496 R2 2.64422 0.00060 0.00031 -0.00038 -0.00007 2.64416 R3 2.05659 0.00002 -0.00001 0.00002 0.00001 2.05660 R4 2.65632 0.00012 -0.00024 0.00000 -0.00024 2.65608 R5 2.05853 0.00022 0.00013 0.00064 0.00077 2.05930 R6 2.65782 -0.00184 -0.00042 -0.00079 -0.00121 2.65661 R7 2.84140 0.00078 0.00144 0.00062 0.00206 2.84346 R8 2.66016 -0.00005 0.00052 -0.00006 0.00046 2.66062 R9 2.81444 -0.00073 0.00066 0.00050 0.00116 2.81560 R10 2.63375 0.00028 -0.00019 0.00099 0.00079 2.63454 R11 2.05722 0.00008 0.00010 0.00024 0.00034 2.05756 R12 2.05772 -0.00002 0.00001 -0.00012 -0.00011 2.05761 R13 2.10210 -0.00046 0.00076 -0.00215 -0.00138 2.10072 R14 2.10100 0.00003 0.00061 -0.00029 0.00031 2.10131 R15 2.09086 0.00006 -0.00087 0.00167 0.00080 2.09166 R16 3.44957 -0.00032 0.00073 -0.00387 -0.00313 3.44644 R17 2.09448 0.00028 0.00014 0.00102 0.00115 2.09563 R18 3.19587 -0.00090 0.00072 0.00385 0.00457 3.20044 R19 2.76058 0.00140 0.00003 0.00210 0.00213 2.76272 A1 2.09055 -0.00005 -0.00033 -0.00066 -0.00099 2.08956 A2 2.09657 -0.00001 0.00058 -0.00077 -0.00020 2.09637 A3 2.09606 0.00006 -0.00025 0.00143 0.00118 2.09725 A4 2.10775 -0.00024 0.00009 0.00094 0.00103 2.10878 A5 2.08569 0.00014 0.00056 -0.00101 -0.00045 2.08524 A6 2.08974 0.00010 -0.00065 0.00007 -0.00058 2.08916 A7 2.08559 0.00014 0.00071 -0.00024 0.00046 2.08606 A8 2.03704 0.00145 0.00010 -0.00025 -0.00016 2.03688 A9 2.16006 -0.00158 -0.00094 0.00072 -0.00023 2.15983 A10 2.08195 0.00081 -0.00093 -0.00036 -0.00129 2.08066 A11 2.13537 -0.00326 0.00242 0.00326 0.00568 2.14104 A12 2.06570 0.00245 -0.00152 -0.00294 -0.00447 2.06124 A13 2.10722 -0.00051 0.00051 0.00084 0.00134 2.10856 A14 2.08881 0.00024 -0.00070 0.00057 -0.00012 2.08868 A15 2.08716 0.00027 0.00019 -0.00141 -0.00122 2.08594 A16 2.09326 -0.00015 -0.00005 -0.00051 -0.00056 2.09270 A17 2.09458 0.00011 -0.00038 0.00138 0.00100 2.09558 A18 2.09534 0.00004 0.00044 -0.00087 -0.00043 2.09491 A19 1.95337 -0.00061 -0.00052 0.00096 0.00044 1.95381 A20 1.93201 -0.00038 -0.00047 -0.00395 -0.00442 1.92758 A21 1.89976 0.00070 -0.00069 0.00566 0.00497 1.90473 A22 1.94759 0.00073 -0.00086 -0.00375 -0.00465 1.94293 A23 1.95481 -0.00184 0.00313 0.01261 0.01574 1.97055 A24 1.91642 0.00043 0.00006 -0.00267 -0.00258 1.91384 A25 1.90121 0.00098 0.00045 -0.00085 -0.00041 1.90079 A26 1.85802 -0.00031 0.00058 -0.00184 -0.00128 1.85674 A27 1.88215 0.00007 -0.00360 -0.00428 -0.00787 1.87428 A28 1.67466 0.00078 -0.00026 0.00607 0.00581 1.68047 A29 1.88521 -0.00009 -0.00077 0.00130 0.00054 1.88575 A30 1.93040 -0.00062 -0.00110 -0.00927 -0.01038 1.92003 D1 -0.00824 0.00003 0.00083 0.00221 0.00303 -0.00521 D2 3.13129 0.00000 0.00040 0.00289 0.00329 3.13458 D3 3.13747 0.00004 0.00072 0.00136 0.00208 3.13954 D4 -0.00618 0.00001 0.00029 0.00204 0.00233 -0.00385 D5 0.00777 -0.00003 0.00045 -0.00048 -0.00004 0.00774 D6 -3.13159 -0.00002 0.00040 -0.00180 -0.00139 -3.13298 D7 -3.13794 -0.00004 0.00056 0.00036 0.00091 -3.13702 D8 0.00588 -0.00003 0.00052 -0.00095 -0.00044 0.00545 D9 0.00085 -0.00001 -0.00192 -0.00238 -0.00430 -0.00345 D10 3.11017 0.00002 -0.00717 0.00524 -0.00193 3.10824 D11 -3.13868 0.00002 -0.00150 -0.00306 -0.00456 3.13995 D12 -0.02936 0.00005 -0.00675 0.00456 -0.00219 -0.03155 D13 0.00691 -0.00001 0.00174 0.00082 0.00256 0.00946 D14 -3.11502 -0.00006 0.00376 0.00327 0.00704 -3.10798 D15 -3.10001 -0.00011 0.00736 -0.00734 0.00001 -3.10000 D16 0.06124 -0.00016 0.00938 -0.00490 0.00449 0.06574 D17 1.03125 0.00005 -0.02289 -0.05509 -0.07798 0.95326 D18 -1.09142 -0.00016 -0.02131 -0.06022 -0.08153 -1.17295 D19 -2.14413 0.00012 -0.02836 -0.04713 -0.07549 -2.21962 D20 2.01639 -0.00009 -0.02678 -0.05226 -0.07904 1.93735 D21 -0.00740 0.00001 -0.00049 0.00088 0.00039 -0.00701 D22 3.13176 0.00002 0.00021 0.00063 0.00083 3.13259 D23 3.11532 0.00000 -0.00240 -0.00139 -0.00377 3.11154 D24 -0.02871 0.00000 -0.00170 -0.00165 -0.00334 -0.03204 D25 -2.67272 0.00011 0.00878 0.04028 0.04906 -2.62365 D26 -0.53598 0.00058 0.01101 0.04558 0.05658 -0.47940 D27 1.55458 -0.00023 0.00855 0.04656 0.05511 1.60969 D28 0.48836 0.00007 0.01078 0.04267 0.05347 0.54183 D29 2.62510 0.00055 0.01301 0.04798 0.06098 2.68608 D30 -1.56753 -0.00027 0.01055 0.04896 0.05951 -1.50801 D31 0.00005 0.00001 -0.00061 -0.00107 -0.00167 -0.00162 D32 3.13941 0.00000 -0.00057 0.00025 -0.00032 3.13909 D33 -3.13912 0.00000 -0.00130 -0.00081 -0.00211 -3.14122 D34 0.00025 -0.00001 -0.00126 0.00050 -0.00076 -0.00051 D35 0.90882 -0.00080 -0.01265 -0.03114 -0.04382 0.86500 D36 -1.07999 -0.00042 -0.01115 -0.02388 -0.03506 -1.11505 D37 3.07174 -0.00042 -0.01129 -0.02791 -0.03919 3.03255 D38 1.08293 -0.00004 -0.00979 -0.02064 -0.03043 1.05250 D39 -1.20169 -0.00024 -0.01229 -0.03277 -0.04504 -1.24673 D40 3.09268 0.00014 -0.01079 -0.02551 -0.03628 3.05640 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.161932 0.001800 NO RMS Displacement 0.045305 0.001200 NO Predicted change in Energy=-2.737788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980840 0.397864 -0.317425 2 6 0 -1.887541 1.261686 -0.265012 3 6 0 -0.622535 0.798816 0.136297 4 6 0 -0.459987 -0.551255 0.492958 5 6 0 -1.568492 -1.416990 0.429590 6 6 0 -2.818390 -0.948487 0.027234 7 1 0 0.259483 2.707123 0.711195 8 1 0 -3.955601 0.769056 -0.628010 9 1 0 -2.017161 2.307993 -0.540625 10 6 0 0.501107 1.799392 0.116708 11 6 0 0.838189 -1.106942 0.968248 12 1 0 -1.449123 -2.465929 0.696043 13 1 0 -3.666510 -1.629724 -0.019411 14 1 0 0.939722 -2.176511 0.702078 15 8 0 1.721148 1.349159 0.726289 16 8 0 2.299212 -0.355985 -1.133385 17 16 0 2.279698 -0.197146 0.319797 18 1 0 0.735607 2.099639 -0.927960 19 1 0 0.883589 -1.054358 2.075030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.434796 1.405539 0.000000 4 C 2.812872 2.428824 1.405817 0.000000 5 C 2.417943 2.785600 2.427066 1.407941 0.000000 6 C 1.399228 2.415937 2.808335 2.436546 1.394141 7 H 4.109797 2.766222 2.179473 3.343994 4.519857 8 H 1.088304 2.156692 3.419705 3.901168 3.405232 9 H 2.151067 1.089736 2.163521 3.415903 3.875322 10 C 3.778453 2.477999 1.504695 2.567256 3.837479 11 C 4.301439 3.815879 2.541214 1.489949 2.485638 12 H 3.402144 3.874397 3.413960 2.164627 1.088816 13 H 2.161034 3.403719 3.897158 3.421609 2.156047 14 H 4.799750 4.555203 3.407833 2.155080 2.634817 15 O 4.909480 3.743390 2.478672 2.902304 4.308288 16 O 5.395649 4.571633 3.388548 3.208784 4.304388 17 S 5.332293 4.453771 3.073852 2.767896 4.038396 18 H 4.132890 2.832415 2.160864 3.236617 4.417974 19 H 4.771436 4.303373 3.075930 2.135711 2.975177 6 7 8 9 10 6 C 0.000000 7 H 4.827483 0.000000 8 H 2.161608 4.828717 0.000000 9 H 3.401337 2.628587 2.476593 0.000000 10 C 4.310209 1.111653 4.634484 2.651874 0.000000 11 C 3.779045 3.866273 5.389604 4.700160 3.047215 12 H 2.150542 5.447938 4.301242 4.964106 4.725673 13 H 1.088838 5.895376 2.491609 4.300888 5.398740 14 H 4.010844 4.930790 5.865977 5.513461 4.042628 15 O 5.135685 1.995184 5.864821 4.061944 1.436245 16 O 5.280904 4.116503 6.375249 5.106782 3.072713 17 S 5.161454 3.559387 6.380504 5.047677 2.681565 18 H 4.778532 1.811784 4.885474 2.787683 1.111967 19 H 4.231941 4.049480 5.835154 5.153776 3.482126 11 12 13 14 15 11 C 0.000000 12 H 2.674460 0.000000 13 H 4.641238 2.475464 0.000000 14 H 1.106858 2.406321 4.694348 0.000000 15 O 2.621181 4.960487 6.201345 3.611310 0.000000 16 O 2.667468 4.674257 6.201064 2.920865 2.588448 17 S 1.823778 4.380986 6.125744 2.420653 1.693598 18 H 3.726699 5.315528 5.840570 4.580845 2.066652 19 H 1.108961 3.055435 5.041937 1.774084 2.880538 16 17 18 19 16 O 0.000000 17 S 1.461967 0.000000 18 H 2.918415 3.035841 0.000000 19 H 3.575701 2.400995 4.357470 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 -3.048756 0.521207 -0.283714 2 6 0 -1.912013 1.318920 -0.158394 3 6 0 -0.657766 0.747290 0.116638 4 6 0 -0.550292 -0.645873 0.271130 5 6 0 -1.702722 -1.443227 0.135384 6 6 0 -2.941645 -0.866552 -0.140560 7 1 0 0.340604 2.512127 0.915832 8 1 0 -4.014543 0.976235 -0.494926 9 1 0 -1.998912 2.398672 -0.277173 10 6 0 0.513452 1.689179 0.188746 11 6 0 0.735160 -1.321357 0.604718 12 1 0 -1.626531 -2.523809 0.245189 13 1 0 -3.824256 -1.495521 -0.245270 14 1 0 0.772410 -2.345145 0.185667 15 8 0 1.731321 1.102177 0.673538 16 8 0 2.151910 -0.342683 -1.432535 17 16 0 2.195296 -0.393206 0.027914 18 1 0 0.723235 2.125392 -0.812343 19 1 0 0.824891 -1.430142 1.704676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1251434 0.7429081 0.6215128 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 343.2945914829 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005792 0.002650 -0.000384 Ang= -0.73 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) = -0.779016143821E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9977 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 0.000196616 0.000383458 -0.000040627 2 6 -0.000405407 -0.000087552 -0.000115781 3 6 0.000618715 -0.000320442 0.000399443 4 6 -0.000436253 0.000072233 0.000052356 5 6 -0.000409300 -0.000022808 -0.000011823 6 6 0.000232567 -0.000269239 0.000166942 7 1 0.000542810 -0.000913601 0.000156078 8 1 0.000022879 -0.000040436 -0.000032133 9 1 0.000006223 0.000018176 -0.000094881 10 6 0.004235041 -0.001246733 0.002124974 11 6 0.000342987 0.000268128 -0.000938306 12 1 0.000032260 0.000003317 0.000020590 13 1 0.000009765 0.000034886 0.000004012 14 1 -0.000008749 -0.000138756 0.000056893 15 8 -0.004297204 0.000653380 -0.003428692 16 8 -0.000062669 -0.000160983 -0.001059964 17 16 -0.001143725 0.002322081 0.002019473 18 1 0.000505890 -0.000383371 0.000386921 19 1 0.000017553 -0.000171736 0.000334525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297204 RMS 0.001116704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019207850 RMS 0.004192357 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 25 24 26 27 29 28 DE= 5.96D-06 DEPred=-2.74D-05 R=-2.18D-01 Trust test=-2.18D-01 RLast= 2.31D-01 DXMaxT set to 1.75D-01 ITU= -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 1 ITU= 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.47151. Iteration 1 RMS(Cart)= 0.02131103 RMS(Int)= 0.00022377 Iteration 2 RMS(Cart)= 0.00025849 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00109 -0.00020 0.00000 -0.00020 2.63476 R2 2.64416 0.00229 0.00003 0.00000 0.00003 2.64419 R3 2.05660 -0.00003 0.00000 0.00000 0.00000 2.05659 R4 2.65608 -0.00045 0.00011 0.00000 0.00011 2.65620 R5 2.05930 0.00004 -0.00037 0.00000 -0.00037 2.05894 R6 2.65661 -0.00614 0.00057 0.00000 0.00057 2.65718 R7 2.84346 0.00222 -0.00097 0.00000 -0.00097 2.84249 R8 2.66062 -0.00121 -0.00022 0.00000 -0.00022 2.66040 R9 2.81560 -0.00648 -0.00055 0.00000 -0.00055 2.81505 R10 2.63454 0.00045 -0.00037 0.00000 -0.00037 2.63417 R11 2.05756 0.00001 -0.00016 0.00000 -0.00016 2.05740 R12 2.05761 -0.00003 0.00005 0.00000 0.00005 2.05766 R13 2.10072 -0.00078 0.00065 0.00000 0.00065 2.10137 R14 2.10131 -0.00036 -0.00015 0.00000 -0.00015 2.10116 R15 2.09166 0.00012 -0.00038 0.00000 -0.00038 2.09128 R16 3.44644 -0.00207 0.00148 0.00000 0.00148 3.44792 R17 2.09563 0.00033 -0.00054 0.00000 -0.00054 2.09509 R18 3.20044 0.00119 -0.00215 0.00000 -0.00215 3.19828 R19 2.76272 0.00107 -0.00101 0.00000 -0.00101 2.76171 A1 2.08956 0.00071 0.00046 0.00000 0.00047 2.09003 A2 2.09637 -0.00033 0.00009 0.00000 0.00009 2.09646 A3 2.09725 -0.00038 -0.00056 0.00000 -0.00056 2.09669 A4 2.10878 -0.00219 -0.00049 0.00000 -0.00049 2.10829 A5 2.08524 0.00109 0.00021 0.00000 0.00021 2.08545 A6 2.08916 0.00111 0.00027 0.00000 0.00027 2.08943 A7 2.08606 0.00037 -0.00022 0.00000 -0.00022 2.08584 A8 2.03688 0.00891 0.00008 0.00000 0.00008 2.03696 A9 2.15983 -0.00927 0.00011 0.00000 0.00011 2.15994 A10 2.08066 0.00466 0.00061 0.00000 0.00061 2.08127 A11 2.14104 -0.01899 -0.00268 0.00000 -0.00268 2.13837 A12 2.06124 0.01433 0.00211 0.00000 0.00211 2.06334 A13 2.10856 -0.00355 -0.00063 0.00000 -0.00063 2.10793 A14 2.08868 0.00174 0.00006 0.00000 0.00006 2.08874 A15 2.08594 0.00181 0.00058 0.00000 0.00058 2.08652 A16 2.09270 0.00001 0.00027 0.00000 0.00027 2.09296 A17 2.09558 -0.00003 -0.00047 0.00000 -0.00047 2.09511 A18 2.09491 0.00001 0.00020 0.00000 0.00020 2.09511 A19 1.95381 0.00035 -0.00021 0.00000 -0.00021 1.95360 A20 1.92758 0.00070 0.00209 0.00000 0.00209 1.92967 A21 1.90473 0.00028 -0.00234 0.00000 -0.00234 1.90239 A22 1.94293 0.00816 0.00219 0.00000 0.00220 1.94513 A23 1.97055 -0.01921 -0.00742 0.00000 -0.00742 1.96313 A24 1.91384 0.00249 0.00122 0.00000 0.00121 1.91505 A25 1.90079 0.00566 0.00020 0.00000 0.00020 1.90099 A26 1.85674 -0.00208 0.00060 0.00000 0.00061 1.85735 A27 1.87428 0.00588 0.00371 0.00000 0.00371 1.87799 A28 1.68047 -0.00691 -0.00274 0.00000 -0.00274 1.67773 A29 1.88575 -0.00059 -0.00025 0.00000 -0.00025 1.88549 A30 1.92003 -0.00141 0.00489 0.00000 0.00489 1.92492 D1 -0.00521 0.00009 -0.00143 0.00000 -0.00143 -0.00664 D2 3.13458 0.00014 -0.00155 0.00000 -0.00155 3.13303 D3 3.13954 -0.00001 -0.00098 0.00000 -0.00098 3.13857 D4 -0.00385 0.00004 -0.00110 0.00000 -0.00110 -0.00495 D5 0.00774 -0.00013 0.00002 0.00000 0.00002 0.00775 D6 -3.13298 -0.00011 0.00065 0.00000 0.00065 -3.13232 D7 -3.13702 -0.00003 -0.00043 0.00000 -0.00043 -3.13746 D8 0.00545 -0.00001 0.00021 0.00000 0.00021 0.00565 D9 -0.00345 0.00016 0.00203 0.00000 0.00203 -0.00142 D10 3.10824 0.00029 0.00091 0.00000 0.00091 3.10915 D11 3.13995 0.00011 0.00215 0.00000 0.00215 -3.14109 D12 -0.03155 0.00024 0.00103 0.00000 0.00103 -0.03051 D13 0.00946 -0.00033 -0.00121 0.00000 -0.00121 0.00826 D14 -3.10798 -0.00039 -0.00332 0.00000 -0.00332 -3.11130 D15 -3.10000 -0.00082 -0.00001 0.00000 0.00000 -3.10001 D16 0.06574 -0.00087 -0.00212 0.00000 -0.00212 0.06362 D17 0.95326 0.00044 0.03677 0.00000 0.03677 0.99003 D18 -1.17295 -0.00065 0.03844 0.00000 0.03844 -1.13451 D19 -2.21962 0.00077 0.03559 0.00000 0.03559 -2.18403 D20 1.93735 -0.00031 0.03727 0.00000 0.03727 1.97462 D21 -0.00701 0.00031 -0.00018 0.00000 -0.00018 -0.00719 D22 3.13259 0.00022 -0.00039 0.00000 -0.00039 3.13220 D23 3.11154 -0.00010 0.00178 0.00000 0.00178 3.11332 D24 -0.03204 -0.00019 0.00157 0.00000 0.00157 -0.03047 D25 -2.62365 0.00095 -0.02313 0.00000 -0.02313 -2.64679 D26 -0.47940 0.00038 -0.02668 0.00000 -0.02668 -0.50608 D27 1.60969 -0.00298 -0.02599 0.00000 -0.02598 1.58370 D28 0.54183 0.00102 -0.02521 0.00000 -0.02521 0.51662 D29 2.68608 0.00045 -0.02875 0.00000 -0.02875 2.65733 D30 -1.50801 -0.00291 -0.02806 0.00000 -0.02806 -1.53608 D31 -0.00162 -0.00009 0.00079 0.00000 0.00079 -0.00084 D32 3.13909 -0.00010 0.00015 0.00000 0.00015 3.13924 D33 -3.14122 0.00001 0.00099 0.00000 0.00099 -3.14023 D34 -0.00051 -0.00001 0.00036 0.00000 0.00036 -0.00015 D35 0.86500 -0.00692 0.02066 0.00000 0.02067 0.88567 D36 -1.11505 -0.00245 0.01653 0.00000 0.01653 -1.09851 D37 3.03255 -0.00563 0.01848 0.00000 0.01848 3.05103 D38 1.05250 -0.00116 0.01435 0.00000 0.01434 1.06684 D39 -1.24673 -0.00214 0.02124 0.00000 0.02124 -1.22549 D40 3.05640 0.00233 0.01711 0.00000 0.01710 3.07351 Item Value Threshold Converged? Maximum Force 0.019208 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.077103 0.001800 NO RMS Displacement 0.021336 0.001200 NO Predicted change in Energy=-3.595249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975787 0.395396 -0.326510 2 6 0 -1.884207 1.260869 -0.268551 3 6 0 -0.621275 0.799868 0.141558 4 6 0 -0.459337 -0.550416 0.498879 5 6 0 -1.565907 -1.417931 0.428921 6 6 0 -2.813756 -0.950675 0.019500 7 1 0 0.269019 2.692850 0.751997 8 1 0 -3.949363 0.764759 -0.642932 9 1 0 -2.013366 2.306381 -0.546625 10 6 0 0.500871 1.801462 0.128929 11 6 0 0.838690 -1.101685 0.978789 12 1 0 -1.446320 -2.466715 0.695537 13 1 0 -3.661030 -1.632632 -0.032349 14 1 0 0.936423 -2.176837 0.735503 15 8 0 1.730889 1.343496 0.700086 16 8 0 2.263240 -0.382075 -1.158574 17 16 0 2.273050 -0.207049 0.292309 18 1 0 0.717139 2.132532 -0.910261 19 1 0 0.892600 -1.024197 2.083436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394256 0.000000 3 C 2.434422 1.405599 0.000000 4 C 2.812178 2.428983 1.406119 0.000000 5 C 2.417973 2.786351 2.427661 1.407826 0.000000 6 C 1.399245 2.416187 2.808251 2.435836 1.393944 7 H 4.119494 2.780012 2.179137 3.333669 4.513297 8 H 1.088302 2.156654 3.419477 3.900474 3.404977 9 H 2.150946 1.089542 2.163583 3.416047 3.875875 10 C 3.777776 2.477665 1.504181 2.567138 3.837455 11 C 4.300615 3.814667 2.539361 1.489659 2.486856 12 H 3.402283 3.875061 3.414405 2.164489 1.088730 13 H 2.160784 3.403710 3.897103 3.421145 2.156016 14 H 4.801004 4.558716 3.411739 2.156242 2.632790 15 O 4.909744 3.743528 2.477935 2.902495 4.309046 16 O 5.361361 4.548925 3.377537 3.191851 4.272646 17 S 5.319414 4.444337 3.068180 2.761614 4.027715 18 H 4.122633 2.817550 2.161867 3.250843 4.428487 19 H 4.773625 4.296978 3.064298 2.136123 2.989432 6 7 8 9 10 6 C 0.000000 7 H 4.828595 0.000000 8 H 2.161281 4.843357 0.000000 9 H 3.401402 2.654252 2.476683 0.000000 10 C 4.309638 1.111999 4.634124 2.651924 0.000000 11 C 3.779338 3.843755 5.388788 4.698513 3.043788 12 H 2.150647 5.437526 4.301064 4.964570 4.725456 13 H 1.088865 5.896633 2.490669 4.300593 5.398188 14 H 4.009984 4.915237 5.867194 5.517640 4.047777 15 O 5.136167 1.990105 5.865483 4.062128 1.431398 16 O 5.242809 4.133081 6.338576 5.088382 3.087303 17 S 5.148106 3.554838 6.366907 5.039296 2.683549 18 H 4.778895 1.810489 4.870165 2.760093 1.111888 19 H 4.242912 3.997252 5.837641 5.143404 3.458020 11 12 13 14 15 11 C 0.000000 12 H 2.676716 0.000000 13 H 4.642390 2.475975 0.000000 14 H 1.106658 2.400644 4.692795 0.000000 15 O 2.617748 4.961087 6.202144 3.609041 0.000000 16 O 2.667490 4.641582 6.158672 2.927309 2.591449 17 S 1.824559 4.370629 6.111546 2.421375 1.692457 18 H 3.747458 5.330311 5.840852 4.618147 2.059972 19 H 1.108673 3.078582 5.057893 1.774098 2.867465 16 17 18 19 16 O 0.000000 17 S 1.461435 0.000000 18 H 2.962319 3.056252 0.000000 19 H 3.577933 2.404477 4.354072 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 -3.041360 0.518094 -0.294080 2 6 0 -1.907215 1.318496 -0.163613 3 6 0 -0.654660 0.750091 0.125745 4 6 0 -0.546631 -0.642582 0.286875 5 6 0 -1.696265 -1.442677 0.144883 6 6 0 -2.933433 -0.868839 -0.143568 7 1 0 0.348698 2.498821 0.952700 8 1 0 -4.006259 0.970142 -0.515492 9 1 0 -1.994676 2.397190 -0.289605 10 6 0 0.514168 1.693654 0.203790 11 6 0 0.739005 -1.311546 0.631421 12 1 0 -1.618927 -2.522593 0.259489 13 1 0 -3.814490 -1.499225 -0.253027 14 1 0 0.775090 -2.345554 0.238716 15 8 0 1.739750 1.107253 0.654324 16 8 0 2.120225 -0.364156 -1.444677 17 16 0 2.190241 -0.393566 0.014783 18 1 0 0.709323 2.156496 -0.788171 19 1 0 0.835928 -1.391140 1.732977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1138271 0.7463644 0.6245627 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 343.4350246243 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 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003151 0.001421 -0.000185 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002642 -0.001229 0.000199 Ang= 0.33 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) = -0.779316517844E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9977 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 0.000068449 0.000368945 -0.000057853 2 6 -0.000310141 -0.000173653 0.000020989 3 6 0.000317874 -0.000721960 0.000139877 4 6 -0.000569464 0.000216410 0.000063440 5 6 -0.000236524 0.000029194 0.000036158 6 6 0.000031288 -0.000269637 0.000111417 7 1 0.000111459 -0.000748072 0.000123171 8 1 0.000018142 -0.000010042 -0.000051185 9 1 0.000005000 0.000104405 -0.000089888 10 6 0.002527116 0.000027215 0.001115502 11 6 0.000385040 0.000251561 -0.001189336 12 1 0.000027531 -0.000031099 0.000028582 13 1 0.000018483 0.000016509 0.000020376 14 1 -0.000073308 -0.000133273 0.000138294 15 8 -0.001627304 -0.000199141 -0.001871123 16 8 -0.000063858 -0.000120386 -0.001212740 17 16 -0.001007098 0.001927558 0.002322074 18 1 0.000215649 -0.000424685 0.000046018 19 1 0.000161665 -0.000109850 0.000306228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527116 RMS 0.000719473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009437828 RMS 0.002008186 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 25 24 26 27 29 28 30 ITU= 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 0 ITU= 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00838 0.01342 0.01785 0.01993 Eigenvalues --- 0.02063 0.02105 0.02111 0.02135 0.02163 Eigenvalues --- 0.02324 0.04052 0.06224 0.07029 0.08583 Eigenvalues --- 0.09824 0.10690 0.14371 0.15662 0.15995 Eigenvalues --- 0.16002 0.16067 0.16662 0.18197 0.21988 Eigenvalues --- 0.22144 0.22683 0.23558 0.24445 0.25769 Eigenvalues --- 0.29713 0.32373 0.33414 0.34074 0.34418 Eigenvalues --- 0.34820 0.34877 0.34955 0.35008 0.36067 Eigenvalues --- 0.38607 0.39686 0.41013 0.42886 0.44318 Eigenvalues --- 0.46288 0.46909 0.57692 0.88115 1.47663 Eigenvalues --- 11.41492 RFO step: Lambda=-1.50304530D-04 EMin= 1.46557334D-03 Quartic linear search produced a step of 0.00149. Iteration 1 RMS(Cart)= 0.01400335 RMS(Int)= 0.00011225 Iteration 2 RMS(Cart)= 0.00020321 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 0.00050 0.00000 -0.00026 -0.00026 2.63450 R2 2.64419 0.00125 0.00000 0.00114 0.00114 2.64533 R3 2.05659 0.00000 0.00000 0.00005 0.00005 2.05664 R4 2.65620 -0.00011 0.00000 0.00066 0.00066 2.65686 R5 2.05894 0.00012 0.00000 0.00186 0.00186 2.06080 R6 2.65718 -0.00343 0.00000 -0.00346 -0.00346 2.65372 R7 2.84249 0.00136 0.00000 0.00538 0.00538 2.84787 R8 2.66040 -0.00051 0.00000 0.00027 0.00027 2.66068 R9 2.81505 -0.00302 0.00000 -0.00054 -0.00054 2.81451 R10 2.63417 0.00029 0.00000 0.00064 0.00063 2.63481 R11 2.05740 0.00004 0.00000 0.00056 0.00056 2.05796 R12 2.05766 -0.00003 0.00000 -0.00030 -0.00030 2.05736 R13 2.10137 -0.00055 0.00000 -0.00464 -0.00464 2.09673 R14 2.10116 -0.00013 0.00000 0.00020 0.00020 2.10136 R15 2.09128 0.00009 0.00000 0.00086 0.00086 2.09214 R16 3.44792 -0.00105 0.00000 -0.00409 -0.00409 3.44383 R17 2.09509 0.00031 0.00000 0.00209 0.00209 2.09718 R18 3.19828 -0.00011 0.00000 -0.00981 -0.00981 3.18847 R19 2.76171 0.00122 0.00000 0.00498 0.00498 2.76669 A1 2.09003 0.00028 0.00000 -0.00106 -0.00106 2.08897 A2 2.09646 -0.00014 0.00000 -0.00036 -0.00036 2.09610 A3 2.09669 -0.00013 0.00000 0.00142 0.00142 2.09811 A4 2.10829 -0.00102 0.00000 0.00202 0.00203 2.11032 A5 2.08545 0.00051 0.00000 -0.00051 -0.00051 2.08495 A6 2.08943 0.00050 0.00000 -0.00152 -0.00152 2.08791 A7 2.08584 0.00020 0.00000 -0.00150 -0.00151 2.08433 A8 2.03696 0.00433 0.00000 0.00035 0.00033 2.03729 A9 2.15994 -0.00453 0.00000 0.00146 0.00144 2.16138 A10 2.08127 0.00233 0.00000 0.00120 0.00120 2.08247 A11 2.13837 -0.00944 0.00000 -0.00358 -0.00358 2.13479 A12 2.06334 0.00711 0.00000 0.00244 0.00243 2.06578 A13 2.10793 -0.00172 0.00000 0.00053 0.00053 2.10846 A14 2.08874 0.00083 0.00000 -0.00027 -0.00027 2.08847 A15 2.08652 0.00089 0.00000 -0.00025 -0.00025 2.08626 A16 2.09296 -0.00006 0.00000 -0.00114 -0.00114 2.09182 A17 2.09511 0.00004 0.00000 0.00154 0.00154 2.09665 A18 2.09511 0.00003 0.00000 -0.00040 -0.00039 2.09472 A19 1.95360 -0.00021 0.00000 -0.01122 -0.01122 1.94238 A20 1.92967 0.00009 0.00000 -0.00878 -0.00879 1.92088 A21 1.90239 0.00048 0.00000 0.01745 0.01744 1.91983 A22 1.94513 0.00371 0.00000 -0.00215 -0.00220 1.94293 A23 1.96313 -0.00878 0.00001 0.00933 0.00932 1.97245 A24 1.91505 0.00122 0.00000 0.00382 0.00384 1.91890 A25 1.90099 0.00284 0.00000 0.00557 0.00554 1.90653 A26 1.85735 -0.00102 0.00000 -0.00613 -0.00613 1.85122 A27 1.87799 0.00242 -0.00001 -0.01163 -0.01164 1.86635 A28 1.67773 -0.00246 0.00000 0.01327 0.01327 1.69100 A29 1.88549 -0.00030 0.00000 -0.00188 -0.00188 1.88361 A30 1.92492 -0.00089 -0.00001 -0.00617 -0.00618 1.91874 D1 -0.00664 0.00005 0.00000 0.00446 0.00446 -0.00218 D2 3.13303 0.00005 0.00000 0.00252 0.00252 3.13555 D3 3.13857 0.00002 0.00000 0.00422 0.00422 -3.14040 D4 -0.00495 0.00002 0.00000 0.00229 0.00229 -0.00266 D5 0.00775 -0.00007 0.00000 -0.00520 -0.00519 0.00256 D6 -3.13232 -0.00005 0.00000 -0.00581 -0.00581 -3.13813 D7 -3.13746 -0.00004 0.00000 -0.00496 -0.00496 3.14077 D8 0.00565 -0.00002 0.00000 -0.00558 -0.00558 0.00008 D9 -0.00142 0.00007 0.00000 -0.00017 -0.00017 -0.00159 D10 3.10915 0.00011 0.00000 0.01085 0.01084 3.11999 D11 -3.14109 0.00007 0.00000 0.00177 0.00177 -3.13932 D12 -0.03051 0.00011 0.00000 0.01278 0.01278 -0.01774 D13 0.00826 -0.00014 0.00000 -0.00333 -0.00333 0.00493 D14 -3.11130 -0.00020 0.00001 -0.00658 -0.00657 -3.11787 D15 -3.10001 -0.00035 0.00000 -0.01514 -0.01515 -3.11515 D16 0.06362 -0.00042 0.00000 -0.01839 -0.01838 0.04523 D17 0.99003 0.00021 -0.00006 -0.00132 -0.00138 0.98865 D18 -1.13451 -0.00033 -0.00006 -0.00973 -0.00981 -1.14431 D19 -2.18403 0.00035 -0.00006 0.01015 0.01011 -2.17392 D20 1.97462 -0.00019 -0.00006 0.00174 0.00168 1.97630 D21 -0.00719 0.00012 0.00000 0.00260 0.00260 -0.00459 D22 3.13220 0.00009 0.00000 0.00379 0.00379 3.13599 D23 3.11332 -0.00003 0.00000 0.00563 0.00563 3.11895 D24 -0.03047 -0.00006 0.00000 0.00682 0.00683 -0.02365 D25 -2.64679 0.00048 0.00004 0.01732 0.01736 -2.62943 D26 -0.50608 0.00052 0.00004 0.02982 0.02985 -0.47622 D27 1.58370 -0.00130 0.00004 0.02380 0.02385 1.60755 D28 0.51662 0.00047 0.00004 0.01412 0.01416 0.53078 D29 2.65733 0.00052 0.00005 0.02662 0.02666 2.68399 D30 -1.53608 -0.00130 0.00005 0.02059 0.02065 -1.51542 D31 -0.00084 -0.00002 0.00000 0.00167 0.00167 0.00083 D32 3.13924 -0.00004 0.00000 0.00228 0.00229 3.14153 D33 -3.14023 0.00001 0.00000 0.00047 0.00048 -3.13975 D34 -0.00015 -0.00001 0.00000 0.00109 0.00109 0.00094 D35 0.88567 -0.00328 -0.00003 -0.02544 -0.02551 0.86016 D36 -1.09851 -0.00124 -0.00003 -0.02361 -0.02367 -1.12219 D37 3.05103 -0.00252 -0.00003 -0.01767 -0.01768 3.03335 D38 1.06684 -0.00048 -0.00002 -0.01583 -0.01584 1.05101 D39 -1.22549 -0.00100 -0.00004 -0.02814 -0.02817 -1.25366 D40 3.07351 0.00104 -0.00003 -0.02631 -0.02633 3.04718 Item Value Threshold Converged? Maximum Force 0.009438 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.056879 0.001800 NO RMS Displacement 0.014011 0.001200 NO Predicted change in Energy=-7.581980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978721 0.396377 -0.327253 2 6 0 -1.883810 1.257739 -0.274506 3 6 0 -0.620383 0.795726 0.134134 4 6 0 -0.462415 -0.552065 0.495426 5 6 0 -1.572182 -1.416478 0.435543 6 6 0 -2.820808 -0.948291 0.028424 7 1 0 0.258556 2.681368 0.757258 8 1 0 -3.950534 0.767912 -0.646624 9 1 0 -2.009788 2.303252 -0.557849 10 6 0 0.502977 1.800301 0.128719 11 6 0 0.838897 -1.102982 0.965863 12 1 0 -1.454799 -2.463942 0.709434 13 1 0 -3.670272 -1.627969 -0.013228 14 1 0 0.937825 -2.175682 0.710463 15 8 0 1.730871 1.354274 0.698044 16 8 0 2.293339 -0.367898 -1.143885 17 16 0 2.276068 -0.194560 0.309787 18 1 0 0.719745 2.124432 -0.912664 19 1 0 0.897008 -1.044113 2.072556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394116 0.000000 3 C 2.436004 1.405948 0.000000 4 C 2.812142 2.426633 1.404289 0.000000 5 C 2.417986 2.784371 2.427059 1.407970 0.000000 6 C 1.399848 2.415844 2.809741 2.436618 1.394279 7 H 4.108201 2.771459 2.171742 3.323167 4.499716 8 H 1.088327 2.156328 3.420564 3.900460 3.405760 9 H 2.151320 1.090528 2.163774 3.414174 3.874883 10 C 3.781684 2.480668 1.507030 2.569062 3.840324 11 C 4.300516 3.811122 2.535028 1.489373 2.488537 12 H 3.402718 3.873384 3.413599 2.164695 1.089026 13 H 2.162136 3.403972 3.898440 3.421498 2.155947 14 H 4.799133 4.551941 3.404326 2.154772 2.636684 15 O 4.914169 3.744474 2.481605 2.913019 4.319274 16 O 5.389399 4.565861 3.387791 3.211765 4.305387 17 S 5.326147 4.444677 3.066097 2.767952 4.039545 18 H 4.124019 2.817251 2.158052 3.247130 4.428164 19 H 4.780729 4.305829 3.073266 2.139504 2.985860 6 7 8 9 10 6 C 0.000000 7 H 4.815403 0.000000 8 H 2.162712 4.832042 0.000000 9 H 3.402059 2.649124 2.476216 0.000000 10 C 4.314205 1.109541 4.636889 2.652983 0.000000 11 C 3.781027 3.834269 5.388785 4.694586 3.040182 12 H 2.151036 5.423292 4.302612 4.963886 4.727990 13 H 1.088708 5.882153 2.493990 4.302130 5.402702 14 H 4.012355 4.904542 5.865363 5.509799 4.041777 15 O 5.144704 1.983027 5.867734 4.058368 1.425059 16 O 5.278794 4.129492 6.365790 5.098566 3.086423 17 S 5.159983 3.541405 6.372727 5.035913 2.675091 18 H 4.781505 1.819757 4.870568 2.758301 1.111994 19 H 4.243797 4.002104 5.846027 5.154934 3.467629 11 12 13 14 15 11 C 0.000000 12 H 2.679367 0.000000 13 H 4.644010 2.475765 0.000000 14 H 1.107114 2.409926 4.696623 0.000000 15 O 2.627822 4.972664 6.210638 3.617964 0.000000 16 O 2.665856 4.677256 6.199259 2.923030 2.583592 17 S 1.822396 4.385109 6.125190 2.424104 1.687267 18 H 3.736210 5.330387 5.844805 4.601421 2.051804 19 H 1.109780 3.066759 5.054842 1.771274 2.887363 16 17 18 19 16 O 0.000000 17 S 1.464072 0.000000 18 H 2.956580 3.048648 0.000000 19 H 3.571064 2.393930 4.356907 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 -3.045382 0.526065 -0.292793 2 6 0 -1.905945 1.319192 -0.165550 3 6 0 -0.654338 0.745113 0.118355 4 6 0 -0.553769 -0.646517 0.277344 5 6 0 -1.708448 -1.440944 0.143253 6 6 0 -2.944909 -0.861667 -0.138911 7 1 0 0.343454 2.478584 0.964495 8 1 0 -4.007445 0.984342 -0.513867 9 1 0 -1.987501 2.399315 -0.291779 10 6 0 0.518842 1.686863 0.207198 11 6 0 0.733252 -1.319133 0.608095 12 1 0 -1.635913 -2.521237 0.260228 13 1 0 -3.829537 -1.488170 -0.239972 14 1 0 0.766943 -2.347283 0.198859 15 8 0 1.741622 1.107088 0.653812 16 8 0 2.146835 -0.356026 -1.436653 17 16 0 2.191114 -0.393253 0.026275 18 1 0 0.714434 2.147209 -0.785956 19 1 0 0.834275 -1.423029 1.708372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1244528 0.7432061 0.6219045 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 343.3445517071 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001721 0.000926 0.000723 Ang= -0.24 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) = -0.779441127307E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9977 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 0.000402783 0.000058454 0.000096873 2 6 -0.000146697 0.000593735 -0.000493916 3 6 0.000299436 0.000619494 0.000713251 4 6 0.000351652 -0.000413115 0.000043586 5 6 -0.000602737 -0.000191443 0.000054771 6 6 0.000636739 -0.000021399 0.000192963 7 1 0.000049146 0.001094596 0.000041085 8 1 0.000017513 -0.000120994 0.000072734 9 1 0.000003562 -0.000292922 0.000052261 10 6 -0.001927966 -0.000552394 -0.001445568 11 6 0.000196926 -0.000175648 0.000736653 12 1 0.000032589 0.000112590 -0.000059210 13 1 -0.000025223 0.000080061 -0.000090853 14 1 0.000235043 0.000116548 -0.000341399 15 8 0.000462688 -0.001275338 0.000945114 16 8 0.000003303 -0.000112430 0.000738127 17 16 0.000696531 -0.000045049 -0.001487353 18 1 -0.000051164 0.000720819 0.000031608 19 1 -0.000634124 -0.000195566 0.000199272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927966 RMS 0.000564514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005480525 RMS 0.001166424 Search for a local minimum. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 25 24 26 27 29 28 30 31 DE= -1.25D-05 DEPred=-7.58D-05 R= 1.64D-01 Trust test= 1.64D-01 RLast= 9.50D-02 DXMaxT set to 1.75D-01 ITU= 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 ITU= 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00890 0.01335 0.01868 0.01965 Eigenvalues --- 0.02065 0.02111 0.02124 0.02136 0.02165 Eigenvalues --- 0.02289 0.04218 0.06291 0.07132 0.08870 Eigenvalues --- 0.09936 0.11375 0.14368 0.15848 0.16000 Eigenvalues --- 0.16007 0.16247 0.16583 0.18240 0.21800 Eigenvalues --- 0.21998 0.22815 0.23540 0.24488 0.25731 Eigenvalues --- 0.29643 0.32606 0.33432 0.34101 0.34399 Eigenvalues --- 0.34823 0.34873 0.34954 0.35009 0.36081 Eigenvalues --- 0.38325 0.39584 0.41028 0.42831 0.44266 Eigenvalues --- 0.46301 0.47113 0.58132 0.88257 1.56040 Eigenvalues --- 8.07719 RFO step: Lambda=-2.20564416D-05 EMin= 1.18519909D-03 Quartic linear search produced a step of -0.46014. Iteration 1 RMS(Cart)= 0.01350220 RMS(Int)= 0.00011678 Iteration 2 RMS(Cart)= 0.00012238 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 -0.00068 0.00012 -0.00051 -0.00039 2.63411 R2 2.64533 -0.00065 -0.00052 0.00000 -0.00052 2.64481 R3 2.05664 -0.00008 -0.00002 -0.00014 -0.00016 2.05648 R4 2.65686 0.00016 -0.00030 0.00006 -0.00024 2.65661 R5 2.06080 -0.00029 -0.00086 -0.00001 -0.00086 2.05994 R6 2.65372 0.00307 0.00159 0.00059 0.00219 2.65591 R7 2.84787 -0.00059 -0.00248 0.00102 -0.00145 2.84642 R8 2.66068 0.00035 -0.00013 0.00025 0.00012 2.66080 R9 2.81451 0.00171 0.00025 0.00058 0.00083 2.81534 R10 2.63481 -0.00082 -0.00029 -0.00064 -0.00093 2.63387 R11 2.05796 -0.00012 -0.00026 -0.00003 -0.00029 2.05767 R12 2.05736 -0.00003 0.00014 -0.00011 0.00003 2.05739 R13 2.09673 0.00088 0.00214 -0.00044 0.00170 2.09843 R14 2.10136 0.00017 -0.00009 -0.00021 -0.00030 2.10106 R15 2.09214 -0.00001 -0.00040 0.00064 0.00025 2.09239 R16 3.44383 0.00013 0.00188 -0.00051 0.00137 3.44520 R17 2.09718 0.00016 -0.00096 0.00101 0.00004 2.09722 R18 3.18847 -0.00110 0.00451 -0.00120 0.00332 3.19179 R19 2.76669 -0.00072 -0.00229 0.00128 -0.00101 2.76568 A1 2.08897 0.00015 0.00049 0.00011 0.00060 2.08957 A2 2.09610 0.00004 0.00017 0.00007 0.00024 2.09634 A3 2.09811 -0.00019 -0.00065 -0.00018 -0.00084 2.09727 A4 2.11032 0.00037 -0.00093 0.00001 -0.00092 2.10940 A5 2.08495 -0.00022 0.00023 0.00005 0.00028 2.08523 A6 2.08791 -0.00015 0.00070 -0.00006 0.00064 2.08855 A7 2.08433 -0.00029 0.00069 -0.00006 0.00062 2.08495 A8 2.03729 -0.00336 -0.00015 -0.00047 -0.00064 2.03664 A9 2.16138 0.00364 -0.00066 0.00037 -0.00032 2.16106 A10 2.08247 -0.00132 -0.00055 -0.00024 -0.00079 2.08168 A11 2.13479 0.00548 0.00165 0.00222 0.00386 2.13866 A12 2.06578 -0.00416 -0.00112 -0.00197 -0.00310 2.06268 A13 2.10846 0.00080 -0.00024 0.00006 -0.00018 2.10827 A14 2.08847 -0.00044 0.00013 -0.00005 0.00007 2.08854 A15 2.08626 -0.00036 0.00012 -0.00001 0.00011 2.08637 A16 2.09182 0.00028 0.00053 0.00015 0.00067 2.09249 A17 2.09665 -0.00025 -0.00071 -0.00013 -0.00084 2.09581 A18 2.09472 -0.00004 0.00018 -0.00002 0.00016 2.09488 A19 1.94238 0.00057 0.00516 0.00034 0.00551 1.94788 A20 1.92088 0.00042 0.00404 0.00004 0.00408 1.92496 A21 1.91983 -0.00081 -0.00803 0.00137 -0.00666 1.91318 A22 1.94293 -0.00147 0.00101 -0.00167 -0.00064 1.94230 A23 1.97245 0.00377 -0.00429 0.00459 0.00031 1.97276 A24 1.91890 -0.00093 -0.00177 -0.00121 -0.00300 1.91590 A25 1.90653 -0.00142 -0.00255 -0.00179 -0.00433 1.90220 A26 1.85122 0.00046 0.00282 -0.00061 0.00221 1.85343 A27 1.86635 -0.00059 0.00535 0.00045 0.00581 1.87216 A28 1.69100 -0.00114 -0.00611 0.00210 -0.00401 1.68700 A29 1.88361 -0.00002 0.00087 -0.00072 0.00015 1.88375 A30 1.91874 0.00107 0.00284 -0.00308 -0.00024 1.91850 D1 -0.00218 -0.00008 -0.00205 -0.00056 -0.00261 -0.00480 D2 3.13555 -0.00010 -0.00116 -0.00068 -0.00184 3.13372 D3 -3.14040 -0.00002 -0.00194 -0.00028 -0.00222 3.14057 D4 -0.00266 -0.00004 -0.00105 -0.00039 -0.00145 -0.00411 D5 0.00256 0.00004 0.00239 -0.00201 0.00038 0.00294 D6 -3.13813 0.00008 0.00267 -0.00035 0.00232 -3.13581 D7 3.14077 -0.00002 0.00228 -0.00229 -0.00001 3.14076 D8 0.00008 0.00002 0.00257 -0.00063 0.00194 0.00201 D9 -0.00159 0.00005 0.00008 0.00420 0.00428 0.00269 D10 3.11999 -0.00021 -0.00499 -0.00444 -0.00942 3.11057 D11 -3.13932 0.00007 -0.00081 0.00432 0.00350 -3.13582 D12 -0.01774 -0.00019 -0.00588 -0.00432 -0.01020 -0.02794 D13 0.00493 0.00002 0.00153 -0.00523 -0.00369 0.00124 D14 -3.11787 0.00004 0.00302 -0.00561 -0.00259 -3.12046 D15 -3.11515 0.00039 0.00697 0.00408 0.01105 -3.10410 D16 0.04523 0.00041 0.00846 0.00370 0.01216 0.05739 D17 0.98865 0.00005 0.00064 -0.02088 -0.02024 0.96841 D18 -1.14431 0.00041 0.00451 -0.02287 -0.01836 -1.16268 D19 -2.17392 -0.00027 -0.00465 -0.02994 -0.03459 -2.20851 D20 1.97630 0.00008 -0.00077 -0.03194 -0.03272 1.94358 D21 -0.00459 -0.00007 -0.00120 0.00272 0.00152 -0.00307 D22 3.13599 -0.00006 -0.00174 0.00174 -0.00001 3.13598 D23 3.11895 0.00002 -0.00259 0.00313 0.00054 3.11949 D24 -0.02365 0.00002 -0.00314 0.00215 -0.00099 -0.02464 D25 -2.62943 0.00003 -0.00799 0.02241 0.01442 -2.61501 D26 -0.47622 -0.00015 -0.01374 0.02220 0.00847 -0.46776 D27 1.60755 0.00093 -0.01097 0.02494 0.01396 1.62151 D28 0.53078 0.00002 -0.00652 0.02201 0.01550 0.54627 D29 2.68399 -0.00016 -0.01227 0.02180 0.00954 2.69353 D30 -1.51542 0.00092 -0.00950 0.02454 0.01503 -1.50039 D31 0.00083 0.00004 -0.00077 0.00093 0.00015 0.00099 D32 3.14153 0.00000 -0.00105 -0.00074 -0.00179 3.13974 D33 -3.13975 0.00003 -0.00022 0.00191 0.00169 -3.13807 D34 0.00094 -0.00001 -0.00050 0.00025 -0.00026 0.00068 D35 0.86016 0.00121 0.01174 -0.01890 -0.00715 0.85301 D36 -1.12219 0.00052 0.01089 -0.01621 -0.00530 -1.12749 D37 3.03335 0.00093 0.00813 -0.01914 -0.01101 3.02234 D38 1.05101 0.00024 0.00729 -0.01645 -0.00917 1.04184 D39 -1.25366 0.00046 0.01296 -0.02050 -0.00755 -1.26121 D40 3.04718 -0.00023 0.01211 -0.01781 -0.00571 3.04147 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.062426 0.001800 NO RMS Displacement 0.013497 0.001200 NO Predicted change in Energy=-4.032103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979826 0.397536 -0.321314 2 6 0 -1.885983 1.259987 -0.269605 3 6 0 -0.622469 0.798440 0.138851 4 6 0 -0.461979 -0.551328 0.496126 5 6 0 -1.571634 -1.415987 0.436202 6 6 0 -2.820434 -0.947331 0.031853 7 1 0 0.258444 2.699753 0.724223 8 1 0 -3.952682 0.768039 -0.638408 9 1 0 -2.013041 2.304976 -0.552640 10 6 0 0.502203 1.800237 0.120460 11 6 0 0.838753 -1.107221 0.963700 12 1 0 -1.453330 -2.464115 0.706530 13 1 0 -3.669615 -1.627275 -0.011582 14 1 0 0.940743 -2.175425 0.690703 15 8 0 1.720070 1.353199 0.718332 16 8 0 2.303713 -0.353486 -1.132593 17 16 0 2.278120 -0.190828 0.321653 18 1 0 0.731857 2.102997 -0.924418 19 1 0 0.888665 -1.064767 2.071567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393910 0.000000 3 C 2.435078 1.405820 0.000000 4 C 2.812135 2.427961 1.405446 0.000000 5 C 2.417788 2.785285 2.427554 1.408034 0.000000 6 C 1.399571 2.415849 2.808953 2.436120 1.393786 7 H 4.108496 2.767524 2.175697 3.337748 4.513474 8 H 1.088242 2.156217 3.419850 3.900373 3.405018 9 H 2.150933 1.090071 2.163678 3.415286 3.875334 10 C 3.779849 2.479407 1.506261 2.569169 3.839868 11 C 4.300825 3.814303 2.539113 1.489814 2.486675 12 H 3.402308 3.874141 3.414214 2.164671 1.088874 13 H 2.161389 3.403557 3.897669 3.421163 2.155615 14 H 4.797412 4.551333 3.404710 2.154804 2.636959 15 O 4.907461 3.740097 2.476094 2.904812 4.310835 16 O 5.397962 4.571826 3.392056 3.215730 4.313738 17 S 5.329688 4.449068 3.070096 2.769213 4.041626 18 H 4.129034 2.827107 2.160233 3.238616 4.420475 19 H 4.778016 4.310945 3.080659 2.137726 2.975037 6 7 8 9 10 6 C 0.000000 7 H 4.822871 0.000000 8 H 2.161882 4.829271 0.000000 9 H 3.401620 2.635502 2.476235 0.000000 10 C 4.312412 1.110440 4.635442 2.652222 0.000000 11 C 3.779359 3.858388 5.388989 4.698416 3.045920 12 H 2.150534 5.440222 4.301447 4.964174 4.727821 13 H 1.088723 5.890180 2.492102 4.301114 5.400865 14 H 4.011078 4.922805 5.863116 5.508606 4.040220 15 O 5.136133 1.987358 5.862019 4.056768 1.428458 16 O 5.288239 4.117421 6.375305 5.102757 3.074752 17 S 5.162512 3.549171 6.376836 5.040585 2.675575 18 H 4.778883 1.816110 4.879428 2.777315 1.111834 19 H 4.234577 4.047731 5.843098 5.163481 3.487753 11 12 13 14 15 11 C 0.000000 12 H 2.675994 0.000000 13 H 4.641876 2.475460 0.000000 14 H 1.107244 2.411468 4.695643 0.000000 15 O 2.624993 4.964120 6.201991 3.613765 0.000000 16 O 2.666209 4.685350 6.209657 2.915743 2.584441 17 S 1.823123 4.386307 6.127803 2.421446 1.689022 18 H 3.725845 5.319168 5.841331 4.577897 2.058492 19 H 1.109803 3.050646 5.043198 1.772868 2.892929 16 17 18 19 16 O 0.000000 17 S 1.463537 0.000000 18 H 2.923761 3.034017 0.000000 19 H 3.574202 2.399282 4.362940 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 -3.046895 0.525453 -0.287796 2 6 0 -1.908433 1.319746 -0.161351 3 6 0 -0.656360 0.745798 0.120118 4 6 0 -0.553234 -0.647566 0.272371 5 6 0 -1.707897 -1.442115 0.138187 6 6 0 -2.944764 -0.862418 -0.138853 7 1 0 0.343604 2.498872 0.932805 8 1 0 -4.010251 0.982702 -0.504914 9 1 0 -1.991313 2.399553 -0.285460 10 6 0 0.517521 1.686586 0.195904 11 6 0 0.733264 -1.325081 0.597086 12 1 0 -1.634390 -2.522769 0.249672 13 1 0 -3.829248 -1.488848 -0.241765 14 1 0 0.769223 -2.345698 0.169258 15 8 0 1.731846 1.101499 0.668747 16 8 0 2.156471 -0.342549 -1.432146 17 16 0 2.193532 -0.392401 0.030073 18 1 0 0.723590 2.127354 -0.803812 19 1 0 0.826520 -1.446768 1.696249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1271878 0.7427690 0.6213854 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 343.3333762297 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001531 0.000483 -0.000392 Ang= -0.19 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) = -0.779852934031E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9977 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 0.000054311 0.000133099 0.000038718 2 6 -0.000098183 0.000348428 -0.000048847 3 6 0.000474983 -0.000257781 -0.000242250 4 6 0.000094765 0.000281157 0.000060908 5 6 -0.000204420 -0.000099318 0.000121784 6 6 0.000146991 -0.000119679 0.000012640 7 1 0.000231985 0.000260758 0.000065965 8 1 -0.000035213 -0.000048295 0.000011908 9 1 -0.000002537 -0.000087123 0.000028169 10 6 0.000011683 -0.000976856 0.000261320 11 6 0.000203532 -0.000013015 0.000101407 12 1 0.000036836 0.000031769 0.000002160 13 1 -0.000057764 0.000032109 -0.000016665 14 1 0.000057234 0.000040725 -0.000111859 15 8 -0.000714357 -0.000052389 -0.000472982 16 8 -0.000034337 -0.000119028 0.000152786 17 16 -0.000082452 0.000540611 -0.000055449 18 1 0.000129678 0.000217105 0.000096966 19 1 -0.000212733 -0.000112279 -0.000006677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976856 RMS 0.000234961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002978492 RMS 0.000642680 Search for a local minimum. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 25 26 27 29 28 30 31 32 DE= -4.12D-05 DEPred=-4.03D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 2.9415D-01 2.1635D-01 Trust test= 1.02D+00 RLast= 7.21D-02 DXMaxT set to 2.16D-01 ITU= 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 1 ITU= 1 0 1 0 -1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00867 0.01363 0.01919 0.02015 Eigenvalues --- 0.02076 0.02112 0.02122 0.02166 0.02218 Eigenvalues --- 0.02607 0.04357 0.06316 0.07096 0.08864 Eigenvalues --- 0.09934 0.10840 0.14271 0.15975 0.15998 Eigenvalues --- 0.16004 0.16518 0.17453 0.18271 0.21936 Eigenvalues --- 0.22012 0.23128 0.23591 0.24604 0.25741 Eigenvalues --- 0.29944 0.32694 0.33480 0.34035 0.34492 Eigenvalues --- 0.34832 0.34848 0.34939 0.35020 0.35366 Eigenvalues --- 0.38629 0.39490 0.41046 0.42878 0.44246 Eigenvalues --- 0.46296 0.47421 0.57611 0.88413 1.52500 Eigenvalues --- 12.05479 RFO step: Lambda=-1.14529435D-05 EMin= 1.49572442D-03 Quartic linear search produced a step of 0.00220. Iteration 1 RMS(Cart)= 0.00580595 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63411 0.00018 0.00000 -0.00011 -0.00011 2.63400 R2 2.64481 0.00042 0.00000 0.00022 0.00022 2.64502 R3 2.05648 0.00001 0.00000 0.00003 0.00003 2.05651 R4 2.65661 0.00001 0.00000 0.00022 0.00022 2.65683 R5 2.05994 -0.00009 0.00000 -0.00029 -0.00029 2.05965 R6 2.65591 -0.00096 0.00000 -0.00038 -0.00038 2.65553 R7 2.84642 -0.00006 0.00000 -0.00095 -0.00095 2.84547 R8 2.66080 -0.00010 0.00000 0.00034 0.00034 2.66114 R9 2.81534 -0.00091 0.00000 0.00043 0.00044 2.81578 R10 2.63387 0.00006 0.00000 -0.00015 -0.00015 2.63372 R11 2.05767 -0.00003 0.00000 -0.00008 -0.00008 2.05760 R12 2.05739 0.00003 0.00000 0.00009 0.00009 2.05748 R13 2.09843 0.00020 0.00000 0.00074 0.00075 2.09917 R14 2.10106 -0.00001 0.00000 0.00004 0.00004 2.10110 R15 2.09239 -0.00001 0.00000 0.00014 0.00014 2.09253 R16 3.44520 -0.00034 0.00000 -0.00002 -0.00002 3.44519 R17 2.09722 -0.00002 0.00000 0.00000 0.00000 2.09722 R18 3.19179 0.00008 0.00001 -0.00077 -0.00076 3.19103 R19 2.76568 -0.00014 0.00000 0.00002 0.00002 2.76570 A1 2.08957 0.00013 0.00000 0.00009 0.00009 2.08965 A2 2.09634 -0.00001 0.00000 0.00039 0.00039 2.09673 A3 2.09727 -0.00013 0.00000 -0.00048 -0.00048 2.09680 A4 2.10940 -0.00046 0.00000 -0.00052 -0.00052 2.10888 A5 2.08523 0.00022 0.00000 0.00029 0.00029 2.08551 A6 2.08855 0.00024 0.00000 0.00023 0.00023 2.08879 A7 2.08495 0.00020 0.00000 0.00066 0.00066 2.08561 A8 2.03664 0.00119 0.00000 -0.00040 -0.00041 2.03624 A9 2.16106 -0.00139 0.00000 -0.00021 -0.00021 2.16085 A10 2.08168 0.00065 0.00000 -0.00030 -0.00030 2.08138 A11 2.13866 -0.00274 0.00001 0.00104 0.00105 2.13970 A12 2.06268 0.00209 -0.00001 -0.00076 -0.00077 2.06191 A13 2.10827 -0.00057 0.00000 -0.00011 -0.00011 2.10816 A14 2.08854 0.00024 0.00000 -0.00023 -0.00023 2.08831 A15 2.08637 0.00033 0.00000 0.00034 0.00034 2.08671 A16 2.09249 0.00005 0.00000 0.00019 0.00019 2.09268 A17 2.09581 -0.00009 0.00000 -0.00054 -0.00055 2.09527 A18 2.09488 0.00004 0.00000 0.00036 0.00036 2.09524 A19 1.94788 0.00045 0.00001 0.00154 0.00155 1.94944 A20 1.92496 0.00038 0.00001 0.00145 0.00146 1.92643 A21 1.91318 -0.00030 -0.00001 -0.00195 -0.00196 1.91122 A22 1.94230 0.00131 0.00000 -0.00087 -0.00088 1.94142 A23 1.97276 -0.00298 0.00000 0.00116 0.00116 1.97392 A24 1.91590 0.00022 -0.00001 -0.00089 -0.00090 1.91500 A25 1.90220 0.00081 -0.00001 -0.00174 -0.00175 1.90046 A26 1.85343 -0.00030 0.00000 0.00020 0.00020 1.85364 A27 1.87216 0.00108 0.00001 0.00219 0.00220 1.87436 A28 1.68700 -0.00140 -0.00001 0.00100 0.00099 1.68799 A29 1.88375 -0.00029 0.00000 -0.00127 -0.00127 1.88248 A30 1.91850 -0.00003 0.00000 0.00018 0.00018 1.91869 D1 -0.00480 0.00001 -0.00001 -0.00019 -0.00020 -0.00499 D2 3.13372 0.00002 0.00000 0.00003 0.00003 3.13374 D3 3.14057 0.00000 0.00000 -0.00013 -0.00013 3.14043 D4 -0.00411 0.00001 0.00000 0.00009 0.00009 -0.00402 D5 0.00294 0.00002 0.00000 0.00105 0.00105 0.00398 D6 -3.13581 -0.00001 0.00001 -0.00018 -0.00018 -3.13599 D7 3.14076 0.00003 0.00000 0.00099 0.00099 -3.14144 D8 0.00201 0.00000 0.00000 -0.00024 -0.00024 0.00177 D9 0.00269 -0.00002 0.00001 -0.00088 -0.00087 0.00182 D10 3.11057 0.00007 -0.00002 0.00055 0.00053 3.11109 D11 -3.13582 -0.00004 0.00001 -0.00110 -0.00109 -3.13691 D12 -0.02794 0.00006 -0.00002 0.00032 0.00030 -0.02764 D13 0.00124 0.00001 -0.00001 0.00108 0.00107 0.00230 D14 -3.12046 0.00006 -0.00001 0.00256 0.00255 -3.11791 D15 -3.10410 -0.00015 0.00002 -0.00045 -0.00043 -3.10453 D16 0.05739 -0.00010 0.00003 0.00103 0.00106 0.05845 D17 0.96841 0.00008 -0.00004 -0.00863 -0.00867 0.95974 D18 -1.16268 -0.00011 -0.00004 -0.00822 -0.00826 -1.17093 D19 -2.20851 0.00022 -0.00008 -0.00712 -0.00719 -2.21571 D20 1.94358 0.00003 -0.00007 -0.00671 -0.00678 1.93680 D21 -0.00307 0.00002 0.00000 -0.00023 -0.00023 -0.00330 D22 3.13598 0.00002 0.00000 0.00026 0.00026 3.13624 D23 3.11949 -0.00008 0.00000 -0.00163 -0.00162 3.11787 D24 -0.02464 -0.00007 0.00000 -0.00113 -0.00114 -0.02578 D25 -2.61501 0.00020 0.00003 0.00880 0.00883 -2.60618 D26 -0.46776 0.00006 0.00002 0.00671 0.00673 -0.46103 D27 1.62151 -0.00036 0.00003 0.00964 0.00967 1.63118 D28 0.54627 0.00026 0.00003 0.01026 0.01029 0.55657 D29 2.69353 0.00012 0.00002 0.00817 0.00819 2.70172 D30 -1.50039 -0.00030 0.00003 0.01110 0.01113 -1.48926 D31 0.00099 -0.00004 0.00000 -0.00084 -0.00084 0.00015 D32 3.13974 0.00000 0.00000 0.00039 0.00039 3.14012 D33 -3.13807 -0.00004 0.00000 -0.00133 -0.00132 -3.13939 D34 0.00068 -0.00001 0.00000 -0.00010 -0.00010 0.00058 D35 0.85301 -0.00111 -0.00002 -0.00723 -0.00724 0.84577 D36 -1.12749 -0.00043 -0.00001 -0.00749 -0.00750 -1.13499 D37 3.02234 -0.00091 -0.00002 -0.00884 -0.00886 3.01348 D38 1.04184 -0.00023 -0.00002 -0.00910 -0.00912 1.03272 D39 -1.26121 -0.00029 -0.00002 -0.00834 -0.00835 -1.26957 D40 3.04147 0.00039 -0.00001 -0.00860 -0.00861 3.03286 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.020500 0.001800 NO RMS Displacement 0.005806 0.001200 NO Predicted change in Energy=-5.739695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981029 0.398395 -0.318436 2 6 0 -1.886966 1.260602 -0.268991 3 6 0 -0.622763 0.797999 0.136526 4 6 0 -0.461753 -0.551449 0.493999 5 6 0 -1.571907 -1.415892 0.436036 6 6 0 -2.821109 -0.946794 0.033721 7 1 0 0.257149 2.703246 0.714161 8 1 0 -3.954758 0.768811 -0.632996 9 1 0 -2.014222 2.305656 -0.551106 10 6 0 0.501626 1.799328 0.116569 11 6 0 0.838803 -1.108276 0.961687 12 1 0 -1.453330 -2.463840 0.706776 13 1 0 -3.670982 -1.626052 -0.008023 14 1 0 0.943136 -2.174157 0.680316 15 8 0 1.715743 1.355209 0.722259 16 8 0 2.314561 -0.350862 -1.124141 17 16 0 2.279739 -0.187300 0.329820 18 1 0 0.735979 2.097487 -0.928610 19 1 0 0.883655 -1.074710 2.070073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393851 0.000000 3 C 2.434768 1.405935 0.000000 4 C 2.812296 2.428356 1.405247 0.000000 5 C 2.417952 2.785668 2.427322 1.408213 0.000000 6 C 1.399687 2.415959 2.808486 2.436127 1.393706 7 H 4.106628 2.764966 2.176666 3.340408 4.515539 8 H 1.088258 2.156415 3.419826 3.900551 3.404958 9 H 2.150929 1.089918 2.163799 3.415473 3.875566 10 C 3.778986 2.478761 1.505759 2.568405 3.839172 11 C 4.301150 3.815228 2.539872 1.490045 2.486455 12 H 3.402545 3.874485 3.413886 2.164657 1.088832 13 H 2.161198 3.403468 3.897250 3.421397 2.155800 14 H 4.797354 4.550630 3.403154 2.154440 2.638196 15 O 4.904917 3.737785 2.474303 2.903263 4.309242 16 O 5.408680 4.580494 3.396621 3.219710 4.321235 17 S 5.332819 4.451564 3.071269 2.770439 4.044242 18 H 4.132236 2.831133 2.160872 3.236548 4.419551 19 H 4.776065 4.312915 3.084629 2.137272 2.969220 6 7 8 9 10 6 C 0.000000 7 H 4.823014 0.000000 8 H 2.161707 4.826700 0.000000 9 H 3.401694 2.630228 2.476748 0.000000 10 C 4.311452 1.110835 4.634995 2.651726 0.000000 11 C 3.779174 3.863585 5.389314 4.699279 3.046650 12 H 2.150639 5.442846 4.301415 4.964369 4.727029 13 H 1.088769 5.890211 2.491283 4.300944 5.399946 14 H 4.011738 4.925524 5.863039 5.507367 4.037490 15 O 5.133842 1.986144 5.859621 4.054312 1.427649 16 O 5.298196 4.115808 6.387429 5.111147 3.073989 17 S 5.165574 3.548781 6.380448 5.042714 2.674669 18 H 4.779812 1.815192 4.884238 2.783783 1.111854 19 H 4.229464 4.062506 5.840839 5.166734 3.496029 11 12 13 14 15 11 C 0.000000 12 H 2.675147 0.000000 13 H 4.641831 2.476047 0.000000 14 H 1.107321 2.414056 4.697267 0.000000 15 O 2.625854 4.962701 6.199842 3.613186 0.000000 16 O 2.664998 4.691901 6.220817 2.908827 2.584271 17 S 1.823115 4.388682 6.131495 2.420115 1.688620 18 H 3.722998 5.317262 5.842391 4.569300 2.058223 19 H 1.109801 3.041342 5.036584 1.773062 2.900600 16 17 18 19 16 O 0.000000 17 S 1.463546 0.000000 18 H 2.919686 3.031022 0.000000 19 H 3.574136 2.401047 4.367693 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 -3.048854 0.525402 -0.284666 2 6 0 -1.910242 1.319734 -0.160484 3 6 0 -0.657446 0.744968 0.116646 4 6 0 -0.553604 -0.648259 0.267832 5 6 0 -1.708713 -1.442810 0.135632 6 6 0 -2.946079 -0.862787 -0.138070 7 1 0 0.341812 2.502456 0.923239 8 1 0 -4.013146 0.982368 -0.498275 9 1 0 -1.993420 2.399582 -0.282669 10 6 0 0.516058 1.685540 0.190954 11 6 0 0.732908 -1.326913 0.591171 12 1 0 -1.634778 -2.523452 0.246545 13 1 0 -3.831180 -1.488717 -0.239201 14 1 0 0.770815 -2.343739 0.154379 15 8 0 1.727405 1.102023 0.670877 16 8 0 2.166209 -0.340912 -1.427656 17 16 0 2.194971 -0.390683 0.034760 18 1 0 0.725943 2.122479 -0.809672 19 1 0 0.821333 -1.458184 1.689628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1303603 0.7420657 0.6205882 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 343.3144173929 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000264 0.000394 -0.000218 Ang= -0.06 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) = -0.779941685792E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9977 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 0.000048665 0.000095927 -0.000016011 2 6 -0.000141470 0.000125225 -0.000041176 3 6 0.000296748 -0.000135906 -0.000205035 4 6 0.000057332 0.000153545 0.000125727 5 6 -0.000171395 -0.000033154 0.000101752 6 6 0.000097336 -0.000088800 0.000082877 7 1 0.000100348 0.000123728 0.000020534 8 1 -0.000014452 -0.000017565 0.000006815 9 1 -0.000002765 -0.000035496 0.000007675 10 6 -0.000021738 -0.000422159 0.000184108 11 6 0.000065102 -0.000031649 -0.000032399 12 1 0.000016185 0.000009910 -0.000017354 13 1 -0.000012661 0.000007010 -0.000027274 14 1 0.000024159 -0.000016977 -0.000063471 15 8 -0.000190719 -0.000122514 -0.000232009 16 8 -0.000018447 -0.000086931 0.000078452 17 16 -0.000092515 0.000411555 0.000077410 18 1 0.000051288 0.000120982 0.000022285 19 1 -0.000091000 -0.000056730 -0.000072907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422159 RMS 0.000125402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001062799 RMS 0.000238610 Search for a local minimum. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 25 26 27 29 28 30 31 32 33 DE= -8.88D-06 DEPred=-5.74D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 3.6385D-01 1.0469D-01 Trust test= 1.55D+00 RLast= 3.49D-02 DXMaxT set to 2.16D-01 ITU= 1 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 ITU= 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Eigenvalues --- 0.00080 0.00770 0.01374 0.01939 0.01999 Eigenvalues --- 0.02074 0.02112 0.02139 0.02175 0.02232 Eigenvalues --- 0.02604 0.04734 0.06307 0.06888 0.08902 Eigenvalues --- 0.09940 0.10550 0.13973 0.15969 0.15999 Eigenvalues --- 0.16003 0.16381 0.16894 0.18102 0.21802 Eigenvalues --- 0.22004 0.23045 0.23616 0.24544 0.25707 Eigenvalues --- 0.30006 0.32615 0.33624 0.33696 0.34238 Eigenvalues --- 0.34813 0.34836 0.34938 0.35016 0.35778 Eigenvalues --- 0.38590 0.39539 0.41125 0.42943 0.44227 Eigenvalues --- 0.46294 0.47544 0.57456 0.88320 1.54549 Eigenvalues --- 12.14174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-2.78583027D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25075 -1.25075 Iteration 1 RMS(Cart)= 0.02098658 RMS(Int)= 0.00022927 Iteration 2 RMS(Cart)= 0.00030389 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00004 -0.00014 -0.00033 -0.00047 2.63353 R2 2.64502 0.00020 0.00027 0.00021 0.00048 2.64551 R3 2.05651 0.00000 0.00004 0.00000 0.00003 2.05654 R4 2.65683 0.00009 0.00027 0.00062 0.00089 2.65772 R5 2.05965 -0.00004 -0.00036 -0.00001 -0.00037 2.05927 R6 2.65553 -0.00037 -0.00047 -0.00019 -0.00066 2.65487 R7 2.84547 -0.00002 -0.00119 0.00020 -0.00099 2.84449 R8 2.66114 0.00000 0.00042 0.00051 0.00094 2.66207 R9 2.81578 -0.00038 0.00055 0.00022 0.00076 2.81654 R10 2.63372 -0.00004 -0.00019 -0.00049 -0.00068 2.63304 R11 2.05760 -0.00001 -0.00010 -0.00001 -0.00011 2.05748 R12 2.05748 0.00001 0.00011 -0.00001 0.00010 2.05758 R13 2.09917 0.00009 0.00093 -0.00028 0.00066 2.09983 R14 2.10110 0.00002 0.00005 -0.00005 -0.00001 2.10109 R15 2.09253 0.00003 0.00018 0.00081 0.00099 2.09352 R16 3.44519 -0.00011 -0.00002 -0.00053 -0.00055 3.44463 R17 2.09722 -0.00008 -0.00001 -0.00011 -0.00012 2.09710 R18 3.19103 -0.00010 -0.00095 -0.00178 -0.00273 3.18830 R19 2.76570 -0.00007 0.00002 0.00087 0.00089 2.76659 A1 2.08965 0.00006 0.00011 -0.00008 0.00003 2.08968 A2 2.09673 0.00000 0.00049 0.00017 0.00066 2.09739 A3 2.09680 -0.00005 -0.00060 -0.00009 -0.00069 2.09611 A4 2.10888 -0.00017 -0.00065 0.00016 -0.00049 2.10839 A5 2.08551 0.00008 0.00036 -0.00003 0.00033 2.08585 A6 2.08879 0.00009 0.00029 -0.00014 0.00016 2.08895 A7 2.08561 0.00005 0.00082 -0.00010 0.00073 2.08633 A8 2.03624 0.00048 -0.00051 -0.00003 -0.00054 2.03570 A9 2.16085 -0.00053 -0.00026 0.00014 -0.00012 2.16073 A10 2.08138 0.00026 -0.00038 -0.00025 -0.00063 2.08075 A11 2.13970 -0.00102 0.00131 0.00231 0.00362 2.14332 A12 2.06191 0.00076 -0.00096 -0.00206 -0.00302 2.05889 A13 2.10816 -0.00021 -0.00014 0.00030 0.00015 2.10831 A14 2.08831 0.00009 -0.00029 -0.00019 -0.00048 2.08783 A15 2.08671 0.00012 0.00043 -0.00011 0.00032 2.08704 A16 2.09268 0.00002 0.00024 -0.00002 0.00021 2.09289 A17 2.09527 -0.00003 -0.00068 -0.00005 -0.00074 2.09453 A18 2.09524 0.00001 0.00045 0.00007 0.00052 2.09576 A19 1.94944 0.00020 0.00194 0.00061 0.00255 1.95199 A20 1.92643 0.00017 0.00183 0.00023 0.00206 1.92848 A21 1.91122 -0.00015 -0.00245 0.00045 -0.00201 1.90921 A22 1.94142 0.00049 -0.00110 -0.00175 -0.00284 1.93858 A23 1.97392 -0.00106 0.00145 0.00494 0.00639 1.98031 A24 1.91500 0.00005 -0.00112 -0.00102 -0.00216 1.91284 A25 1.90046 0.00030 -0.00218 -0.00156 -0.00374 1.89672 A26 1.85364 -0.00011 0.00025 -0.00054 -0.00029 1.85334 A27 1.87436 0.00039 0.00276 -0.00035 0.00240 1.87676 A28 1.68799 -0.00039 0.00124 0.00425 0.00550 1.69349 A29 1.88248 -0.00019 -0.00159 -0.00191 -0.00350 1.87899 A30 1.91869 -0.00002 0.00023 -0.00152 -0.00128 1.91740 D1 -0.00499 0.00001 -0.00024 0.00104 0.00080 -0.00419 D2 3.13374 0.00002 0.00003 0.00112 0.00116 3.13490 D3 3.14043 0.00000 -0.00017 0.00019 0.00003 3.14046 D4 -0.00402 0.00001 0.00011 0.00027 0.00038 -0.00363 D5 0.00398 0.00000 0.00131 -0.00183 -0.00052 0.00347 D6 -3.13599 0.00000 -0.00022 -0.00012 -0.00034 -3.13633 D7 -3.14144 0.00001 0.00123 -0.00097 0.00026 -3.14118 D8 0.00177 0.00001 -0.00030 0.00073 0.00044 0.00221 D9 0.00182 -0.00001 -0.00108 0.00105 -0.00004 0.00179 D10 3.11109 0.00006 0.00066 0.00161 0.00227 3.11337 D11 -3.13691 -0.00002 -0.00136 0.00097 -0.00040 -3.13730 D12 -0.02764 0.00005 0.00038 0.00154 0.00192 -0.02572 D13 0.00230 -0.00001 0.00134 -0.00233 -0.00099 0.00131 D14 -3.11791 0.00001 0.00319 -0.00285 0.00034 -3.11756 D15 -3.10453 -0.00010 -0.00053 -0.00293 -0.00347 -3.10800 D16 0.05845 -0.00008 0.00132 -0.00346 -0.00214 0.05631 D17 0.95974 0.00002 -0.01084 -0.01658 -0.02742 0.93232 D18 -1.17093 -0.00004 -0.01033 -0.01774 -0.02807 -1.19900 D19 -2.21571 0.00010 -0.00900 -0.01599 -0.02499 -2.24070 D20 1.93680 0.00004 -0.00848 -0.01715 -0.02563 1.91117 D21 -0.00330 0.00002 -0.00028 0.00156 0.00128 -0.00202 D22 3.13624 0.00000 0.00033 0.00021 0.00053 3.13678 D23 3.11787 -0.00002 -0.00203 0.00211 0.00009 3.11796 D24 -0.02578 -0.00003 -0.00142 0.00076 -0.00066 -0.02643 D25 -2.60618 0.00008 0.01104 0.02231 0.03335 -2.57282 D26 -0.46103 0.00006 0.00842 0.02257 0.03099 -0.43004 D27 1.63118 -0.00012 0.01209 0.02467 0.03675 1.66793 D28 0.55657 0.00010 0.01287 0.02177 0.03465 0.59121 D29 2.70172 0.00008 0.01025 0.02203 0.03228 2.73400 D30 -1.48926 -0.00010 0.01392 0.02413 0.03804 -1.45121 D31 0.00015 -0.00001 -0.00105 0.00052 -0.00052 -0.00037 D32 3.14012 -0.00002 0.00048 -0.00119 -0.00070 3.13942 D33 -3.13939 0.00000 -0.00166 0.00188 0.00022 -3.13917 D34 0.00058 0.00000 -0.00013 0.00017 0.00004 0.00062 D35 0.84577 -0.00044 -0.00906 -0.01971 -0.02876 0.81701 D36 -1.13499 -0.00021 -0.00938 -0.01926 -0.02863 -1.16362 D37 3.01348 -0.00033 -0.01109 -0.01967 -0.03076 2.98272 D38 1.03272 -0.00011 -0.01141 -0.01922 -0.03063 1.00209 D39 -1.26957 -0.00011 -0.01045 -0.02127 -0.03173 -1.30130 D40 3.03286 0.00012 -0.01077 -0.02083 -0.03160 3.00125 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.078663 0.001800 NO RMS Displacement 0.021001 0.001200 NO Predicted change in Energy=-8.986147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985419 0.400592 -0.310527 2 6 0 -1.890402 1.261594 -0.268807 3 6 0 -0.624163 0.797529 0.130264 4 6 0 -0.462171 -0.551131 0.488890 5 6 0 -1.574506 -1.414124 0.439751 6 6 0 -2.825034 -0.944252 0.043749 7 1 0 0.250261 2.715157 0.680763 8 1 0 -3.960878 0.770871 -0.619906 9 1 0 -2.017937 2.306292 -0.551349 10 6 0 0.500053 1.798151 0.105066 11 6 0 0.838637 -1.113168 0.950899 12 1 0 -1.455454 -2.461583 0.711934 13 1 0 -3.676425 -1.622038 0.008064 14 1 0 0.949140 -2.170349 0.638689 15 8 0 1.704599 1.362173 0.739224 16 8 0 2.354420 -0.335937 -1.094419 17 16 0 2.285505 -0.175571 0.359154 18 1 0 0.750189 2.076329 -0.941959 19 1 0 0.871159 -1.113135 2.060160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393602 0.000000 3 C 2.434623 1.406406 0.000000 4 C 2.812761 2.428975 1.404898 0.000000 5 C 2.418012 2.785912 2.427003 1.408708 0.000000 6 C 1.399943 2.415985 2.808046 2.436353 1.393347 7 H 4.099938 2.756260 2.178293 3.348584 4.520931 8 H 1.088276 2.156606 3.420108 3.901035 3.404680 9 H 2.150746 1.089720 2.164155 3.415753 3.875616 10 C 3.778148 2.478296 1.505237 2.567552 3.838556 11 C 4.301867 3.817699 2.542437 1.490449 2.484975 12 H 3.402685 3.874672 3.413385 2.164760 1.088774 13 H 2.161023 3.403214 3.896863 3.421909 2.155840 14 H 4.794945 4.545853 3.397363 2.153161 2.642014 15 O 4.901315 3.735007 2.472405 2.901430 4.306976 16 O 5.447095 4.610017 3.414169 3.238266 4.353461 17 S 5.344443 4.460715 3.076602 2.776257 4.054651 18 H 4.142652 2.844231 2.161905 3.228110 4.415494 19 H 4.773334 4.323152 3.100181 2.136002 2.949169 6 7 8 9 10 6 C 0.000000 7 H 4.822292 0.000000 8 H 2.161534 4.817227 0.000000 9 H 3.401703 2.613425 2.477345 0.000000 10 C 4.310538 1.111181 4.634738 2.651294 0.000000 11 C 3.778086 3.882684 5.390026 4.702070 3.050549 12 H 2.150468 5.450603 4.301129 4.964363 4.726270 13 H 1.088822 5.889197 2.490236 4.300616 5.399080 14 H 4.012686 4.935420 5.860300 5.500913 4.029320 15 O 5.130386 1.987230 5.856152 4.051446 1.429393 16 O 5.337810 4.109493 6.429089 5.137490 3.071119 17 S 5.177640 3.549924 6.393091 5.050571 2.673570 18 H 4.783069 1.814182 4.899193 2.804992 1.111851 19 H 4.213820 4.116318 5.837878 5.182599 3.526428 11 12 13 14 15 11 C 0.000000 12 H 2.671737 0.000000 13 H 4.640438 2.476486 0.000000 14 H 1.107844 2.423273 4.700445 0.000000 15 O 2.630972 4.960625 6.196413 3.613798 0.000000 16 O 2.661769 4.721909 6.264233 2.888519 2.582265 17 S 1.822822 4.398304 6.144928 2.417261 1.687176 18 H 3.709937 5.309696 5.845971 4.535670 2.060897 19 H 1.109737 3.008181 5.015037 1.773235 2.926883 16 17 18 19 16 O 0.000000 17 S 1.464015 0.000000 18 H 2.901005 3.020123 0.000000 19 H 3.571480 2.402670 4.381785 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 -3.055992 0.526307 -0.276050 2 6 0 -1.916259 1.319675 -0.158986 3 6 0 -0.661372 0.742808 0.106458 4 6 0 -0.556624 -0.650491 0.253036 5 6 0 -1.714038 -1.443907 0.129167 6 6 0 -2.952818 -0.862494 -0.133127 7 1 0 0.334324 2.513267 0.893239 8 1 0 -4.022109 0.983619 -0.480568 9 1 0 -1.999637 2.399759 -0.277116 10 6 0 0.512196 1.682774 0.176743 11 6 0 0.730094 -1.335176 0.564484 12 1 0 -1.639683 -2.524768 0.237057 13 1 0 -3.839547 -1.487101 -0.228590 14 1 0 0.772093 -2.337305 0.094068 15 8 0 1.716386 1.101122 0.681493 16 8 0 2.201995 -0.329940 -1.412388 17 16 0 2.199681 -0.387114 0.050508 18 1 0 0.734701 2.103472 -0.828105 19 1 0 0.806797 -1.503563 1.658687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1412590 0.7388405 0.6173710 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 343.1756782639 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001582 0.001366 -0.000482 Ang= -0.25 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) = -0.780023209686E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9977 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 0.000004516 0.000047093 -0.000003585 2 6 -0.000005244 -0.000169180 0.000024024 3 6 0.000114306 0.000085936 -0.000114616 4 6 0.000066362 0.000072360 0.000105392 5 6 -0.000018663 0.000031200 0.000018846 6 6 -0.000022177 -0.000037791 0.000016011 7 1 0.000107939 -0.000174167 -0.000007091 8 1 0.000012127 0.000023415 -0.000009587 9 1 0.000010283 0.000036798 -0.000013525 10 6 0.001017101 -0.000436257 0.000619338 11 6 -0.000182977 -0.000087193 -0.000055073 12 1 -0.000011404 -0.000023209 0.000008296 13 1 0.000018311 -0.000015202 0.000003542 14 1 -0.000025152 -0.000019445 -0.000015103 15 8 -0.001157955 0.000519639 -0.000590522 16 8 0.000002983 -0.000030539 0.000151594 17 16 -0.000079594 0.000186992 -0.000115546 18 1 0.000055574 -0.000035320 0.000061539 19 1 0.000093665 0.000024872 -0.000083934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157955 RMS 0.000259957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004562383 RMS 0.000968351 Search for a local minimum. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 25 27 29 28 30 31 32 33 34 DE= -8.15D-06 DEPred=-8.99D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 3.6385D-01 3.7562D-01 Trust test= 9.07D-01 RLast= 1.25D-01 DXMaxT set to 3.64D-01 ITU= 1 1 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 ITU= 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Eigenvalues --- 0.00095 0.00695 0.01369 0.01924 0.01963 Eigenvalues --- 0.02065 0.02112 0.02131 0.02166 0.02222 Eigenvalues --- 0.02479 0.04544 0.06278 0.06834 0.08723 Eigenvalues --- 0.09975 0.10274 0.13828 0.15965 0.16000 Eigenvalues --- 0.16006 0.16268 0.16842 0.18075 0.21641 Eigenvalues --- 0.22002 0.22971 0.23575 0.24550 0.25443 Eigenvalues --- 0.30139 0.32533 0.33256 0.33676 0.34069 Eigenvalues --- 0.34808 0.34841 0.34939 0.35014 0.35542 Eigenvalues --- 0.38598 0.39092 0.41177 0.42793 0.44235 Eigenvalues --- 0.46298 0.47557 0.57500 0.88592 1.52787 Eigenvalues --- 12.85319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-2.36229477D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58548 1.25135 -0.83683 Iteration 1 RMS(Cart)= 0.00309799 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63353 0.00027 0.00010 -0.00020 -0.00010 2.63343 R2 2.64551 0.00050 -0.00002 0.00011 0.00010 2.64560 R3 2.05654 0.00000 0.00001 -0.00001 0.00000 2.05654 R4 2.65772 -0.00020 -0.00019 0.00022 0.00003 2.65775 R5 2.05927 0.00004 -0.00009 0.00010 0.00001 2.05929 R6 2.65487 -0.00139 -0.00004 0.00004 0.00000 2.65487 R7 2.84449 0.00044 -0.00038 0.00033 -0.00006 2.84443 R8 2.66207 -0.00028 -0.00010 0.00015 0.00004 2.66212 R9 2.81654 -0.00162 0.00005 -0.00025 -0.00020 2.81634 R10 2.63304 0.00014 0.00015 -0.00025 -0.00010 2.63295 R11 2.05748 0.00002 -0.00002 0.00003 0.00001 2.05749 R12 2.05758 0.00000 0.00003 -0.00004 -0.00001 2.05757 R13 2.09983 -0.00017 0.00035 -0.00031 0.00004 2.09987 R14 2.10109 -0.00005 0.00003 0.00001 0.00004 2.10114 R15 2.09352 0.00002 -0.00029 0.00033 0.00004 2.09356 R16 3.44463 -0.00045 0.00022 0.00009 0.00030 3.44494 R17 2.09710 -0.00008 0.00005 -0.00029 -0.00024 2.09686 R18 3.18830 0.00074 0.00050 -0.00109 -0.00060 3.18770 R19 2.76659 -0.00015 -0.00035 0.00022 -0.00014 2.76645 A1 2.08968 0.00014 0.00006 -0.00002 0.00004 2.08972 A2 2.09739 -0.00010 0.00005 -0.00011 -0.00006 2.09733 A3 2.09611 -0.00004 -0.00012 0.00013 0.00002 2.09613 A4 2.10839 -0.00042 -0.00023 0.00030 0.00006 2.10845 A5 2.08585 0.00023 0.00010 -0.00008 0.00002 2.08586 A6 2.08895 0.00020 0.00013 -0.00021 -0.00008 2.08886 A7 2.08633 0.00005 0.00025 -0.00041 -0.00016 2.08617 A8 2.03570 0.00208 -0.00012 0.00023 0.00011 2.03581 A9 2.16073 -0.00212 -0.00012 0.00020 0.00008 2.16081 A10 2.08075 0.00106 0.00001 0.00015 0.00015 2.08091 A11 2.14332 -0.00426 -0.00062 0.00018 -0.00044 2.14288 A12 2.05889 0.00320 0.00061 -0.00031 0.00030 2.05919 A13 2.10831 -0.00078 -0.00016 0.00009 -0.00006 2.10825 A14 2.08783 0.00040 0.00001 0.00002 0.00002 2.08785 A15 2.08704 0.00038 0.00015 -0.00011 0.00004 2.08708 A16 2.09289 -0.00004 0.00007 -0.00010 -0.00003 2.09286 A17 2.09453 0.00004 -0.00015 0.00019 0.00004 2.09457 A18 2.09576 -0.00001 0.00008 -0.00009 -0.00001 2.09575 A19 1.95199 0.00008 0.00024 -0.00064 -0.00040 1.95159 A20 1.92848 0.00009 0.00037 -0.00027 0.00010 1.92858 A21 1.90921 0.00002 -0.00081 0.00055 -0.00026 1.90894 A22 1.93858 0.00184 0.00045 -0.00026 0.00018 1.93876 A23 1.98031 -0.00456 -0.00168 0.00052 -0.00116 1.97915 A24 1.91284 0.00074 0.00014 0.00048 0.00062 1.91346 A25 1.89672 0.00138 0.00009 0.00013 0.00022 1.89694 A26 1.85334 -0.00046 0.00029 -0.00029 0.00001 1.85335 A27 1.87676 0.00129 0.00085 -0.00065 0.00020 1.87696 A28 1.69349 -0.00184 -0.00145 0.00142 -0.00003 1.69346 A29 1.87899 -0.00010 0.00039 -0.00060 -0.00022 1.87877 A30 1.91740 -0.00018 0.00068 0.00039 0.00108 1.91848 D1 -0.00419 0.00002 -0.00049 0.00054 0.00004 -0.00415 D2 3.13490 0.00004 -0.00046 0.00057 0.00012 3.13502 D3 3.14046 0.00000 -0.00012 0.00014 0.00001 3.14047 D4 -0.00363 0.00002 -0.00008 0.00017 0.00009 -0.00354 D5 0.00347 -0.00002 0.00109 -0.00150 -0.00041 0.00305 D6 -3.13633 -0.00002 -0.00001 0.00010 0.00009 -3.13624 D7 -3.14118 0.00000 0.00072 -0.00110 -0.00038 -3.14157 D8 0.00221 0.00000 -0.00038 0.00050 0.00012 0.00232 D9 0.00179 0.00002 -0.00071 0.00129 0.00058 0.00236 D10 3.11337 0.00008 -0.00050 0.00196 0.00146 3.11483 D11 -3.13730 0.00001 -0.00075 0.00125 0.00050 -3.13680 D12 -0.02572 0.00006 -0.00054 0.00192 0.00138 -0.02434 D13 0.00131 -0.00007 0.00130 -0.00212 -0.00082 0.00049 D14 -3.11756 -0.00008 0.00199 -0.00323 -0.00124 -3.11880 D15 -3.10800 -0.00020 0.00108 -0.00285 -0.00177 -3.10976 D16 0.05631 -0.00021 0.00177 -0.00395 -0.00218 0.05413 D17 0.93232 0.00005 0.00411 0.00139 0.00551 0.93782 D18 -1.19900 -0.00010 0.00472 0.00133 0.00605 -1.19295 D19 -2.24070 0.00015 0.00434 0.00208 0.00642 -2.23427 D20 1.91117 0.00000 0.00495 0.00202 0.00697 1.91814 D21 -0.00202 0.00006 -0.00072 0.00118 0.00046 -0.00156 D22 3.13678 0.00004 0.00000 0.00008 0.00008 3.13686 D23 3.11796 -0.00002 -0.00139 0.00224 0.00084 3.11880 D24 -0.02643 -0.00004 -0.00068 0.00114 0.00047 -0.02597 D25 -2.57282 0.00026 -0.00644 0.00457 -0.00186 -2.57469 D26 -0.43004 0.00012 -0.00721 0.00493 -0.00228 -0.43233 D27 1.66793 -0.00073 -0.00714 0.00479 -0.00236 1.66557 D28 0.59121 0.00027 -0.00575 0.00347 -0.00227 0.58894 D29 2.73400 0.00013 -0.00653 0.00383 -0.00269 2.73130 D30 -1.45121 -0.00072 -0.00646 0.00369 -0.00277 -1.45398 D31 -0.00037 -0.00002 -0.00048 0.00065 0.00016 -0.00021 D32 3.13942 -0.00002 0.00061 -0.00095 -0.00034 3.13908 D33 -3.13917 0.00000 -0.00120 0.00174 0.00054 -3.13863 D34 0.00062 0.00000 -0.00010 0.00014 0.00004 0.00066 D35 0.81701 -0.00148 0.00586 -0.00346 0.00240 0.81942 D36 -1.16362 -0.00052 0.00559 -0.00429 0.00131 -1.16231 D37 2.98272 -0.00125 0.00533 -0.00334 0.00199 2.98471 D38 1.00209 -0.00029 0.00506 -0.00417 0.00090 1.00298 D39 -1.30130 -0.00043 0.00616 -0.00394 0.00222 -1.29908 D40 3.00125 0.00053 0.00589 -0.00477 0.00112 3.00237 Item Value Threshold Converged? Maximum Force 0.004562 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.013361 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-3.633836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984563 0.400182 -0.312245 2 6 0 -1.889571 1.261115 -0.270242 3 6 0 -0.623695 0.797397 0.130437 4 6 0 -0.462114 -0.551141 0.489711 5 6 0 -1.574500 -1.414106 0.440590 6 6 0 -2.824664 -0.944405 0.043421 7 1 0 0.251110 2.712524 0.687833 8 1 0 -3.959677 0.770306 -0.622900 9 1 0 -2.016764 2.305599 -0.553757 10 6 0 0.500224 1.798355 0.107306 11 6 0 0.838717 -1.112722 0.951862 12 1 0 -1.455642 -2.461437 0.713372 13 1 0 -3.676047 -1.622181 0.007443 14 1 0 0.948652 -2.170673 0.641985 15 8 0 1.705349 1.361861 0.735795 16 8 0 2.349677 -0.338966 -1.098175 17 16 0 2.284410 -0.176107 0.355217 18 1 0 0.747685 2.081847 -0.938954 19 1 0 0.872989 -1.110048 2.060938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393549 0.000000 3 C 2.434635 1.406422 0.000000 4 C 2.812632 2.428875 1.404899 0.000000 5 C 2.417990 2.785922 2.427132 1.408731 0.000000 6 C 1.399993 2.416010 2.808151 2.436283 1.393295 7 H 4.100813 2.758081 2.178001 3.346558 4.519188 8 H 1.088276 2.156524 3.420091 3.900906 3.404663 9 H 2.150716 1.089727 2.164125 3.415659 3.875633 10 C 3.778181 2.478364 1.505206 2.567578 3.838679 11 C 4.301665 3.817355 2.542036 1.490342 2.485126 12 H 3.402698 3.874685 3.413495 2.164799 1.088779 13 H 2.161089 3.403235 3.896966 3.421853 2.155786 14 H 4.794792 4.545860 3.397557 2.153215 2.641827 15 O 4.900866 3.734396 2.471745 2.901384 4.307035 16 O 5.442256 4.606187 3.412001 3.236135 4.350045 17 S 5.342255 4.458579 3.074948 2.775271 4.053531 18 H 4.141308 2.841812 2.161964 3.230684 4.417847 19 H 4.774253 4.323026 3.099232 2.136265 2.950962 6 7 8 9 10 6 C 0.000000 7 H 4.821700 0.000000 8 H 2.161590 4.818813 0.000000 9 H 3.401743 2.617325 2.477260 0.000000 10 C 4.310649 1.111205 4.634738 2.651326 0.000000 11 C 3.778089 3.879112 5.389829 4.701658 3.049954 12 H 2.150451 5.448259 4.301159 4.964384 4.726367 13 H 1.088819 5.888563 2.490336 4.300654 5.399192 14 H 4.012471 4.932979 5.860118 5.500955 4.029907 15 O 5.130231 1.985297 5.855639 4.050643 1.427534 16 O 5.333255 4.111618 6.423731 5.133802 3.072751 17 S 5.175919 3.548117 6.390698 5.048286 2.672691 18 H 4.783821 1.814050 4.896864 2.800110 1.111874 19 H 4.215501 4.109040 5.838953 5.182079 3.523413 11 12 13 14 15 11 C 0.000000 12 H 2.672077 0.000000 13 H 4.640536 2.476466 0.000000 14 H 1.107867 2.422864 4.700142 0.000000 15 O 2.630836 4.960844 6.196324 3.613888 0.000000 16 O 2.661644 4.718796 6.259264 2.888975 2.582909 17 S 1.822981 4.397612 6.143218 2.417597 1.686860 18 H 3.713320 5.312839 5.846785 4.541330 2.059195 19 H 1.109608 3.010765 5.017255 1.773154 2.925604 16 17 18 19 16 O 0.000000 17 S 1.463943 0.000000 18 H 2.907244 3.022376 0.000000 19 H 3.571438 2.402881 4.382151 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 -3.054673 0.526522 -0.277879 2 6 0 -1.914927 1.319706 -0.160346 3 6 0 -0.660467 0.742910 0.107345 4 6 0 -0.556275 -0.650318 0.254994 5 6 0 -1.713767 -1.443633 0.130945 6 6 0 -2.952094 -0.862185 -0.133130 7 1 0 0.335635 2.509956 0.900450 8 1 0 -4.020389 0.983891 -0.484155 9 1 0 -1.997873 2.399687 -0.279791 10 6 0 0.512966 1.682822 0.179909 11 6 0 0.730323 -1.334615 0.567278 12 1 0 -1.639712 -2.524427 0.239758 13 1 0 -3.838849 -1.486682 -0.229035 14 1 0 0.771881 -2.337952 0.099351 15 8 0 1.717250 1.101504 0.679530 16 8 0 2.197830 -0.332517 -1.414281 17 16 0 2.198759 -0.386997 0.048648 18 1 0 0.733506 2.108499 -0.823299 19 1 0 0.808502 -1.500173 1.661677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1398916 0.7393571 0.6178398 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 343.2053737439 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 -0.000147 0.000102 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) = -0.780053746618E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9977 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 -0.000020879 0.000012363 0.000006140 2 6 0.000021710 -0.000126821 0.000031083 3 6 -0.000005036 0.000005845 -0.000091524 4 6 0.000015044 0.000081413 0.000117452 5 6 0.000029054 0.000029201 -0.000005461 6 6 -0.000042927 -0.000013238 -0.000026853 7 1 -0.000029017 -0.000053370 -0.000018838 8 1 0.000008192 0.000016286 -0.000008150 9 1 0.000008435 0.000037011 -0.000013009 10 6 0.000215548 0.000000303 0.000159002 11 6 -0.000120459 -0.000082775 -0.000096544 12 1 -0.000008574 -0.000016114 0.000018382 13 1 0.000010433 -0.000006134 0.000016002 14 1 -0.000018694 0.000005054 -0.000007355 15 8 -0.000199034 0.000152626 -0.000058985 16 8 0.000001308 0.000007512 0.000136780 17 16 0.000064651 -0.000063842 -0.000090818 18 1 -0.000009391 -0.000016175 -0.000019650 19 1 0.000079637 0.000030853 -0.000047656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215548 RMS 0.000069287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533394 RMS 0.000122082 Search for a local minimum. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 25 27 29 28 30 31 32 33 34 35 DE= -3.05D-06 DEPred=-3.63D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 6.1192D-01 4.5543D-02 Trust test= 8.40D-01 RLast= 1.52D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 ITU= 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Eigenvalues --- 0.00079 0.00650 0.01350 0.01916 0.02003 Eigenvalues --- 0.02063 0.02111 0.02125 0.02158 0.02235 Eigenvalues --- 0.02455 0.04544 0.06324 0.06872 0.08879 Eigenvalues --- 0.09969 0.10907 0.14110 0.15972 0.16000 Eigenvalues --- 0.16006 0.16437 0.17466 0.18135 0.21527 Eigenvalues --- 0.22001 0.23020 0.23588 0.24591 0.25192 Eigenvalues --- 0.30239 0.32596 0.33220 0.33724 0.34053 Eigenvalues --- 0.34809 0.34847 0.34941 0.35016 0.35506 Eigenvalues --- 0.38474 0.39226 0.41236 0.42742 0.44244 Eigenvalues --- 0.46297 0.47643 0.57748 0.88406 1.55398 Eigenvalues --- 14.80287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-6.16694330D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27225 -0.02363 -0.21136 -0.03726 Iteration 1 RMS(Cart)= 0.00874825 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00005584 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 0.00003 -0.00015 0.00002 -0.00013 2.63330 R2 2.64560 0.00006 0.00015 -0.00012 0.00004 2.64564 R3 2.05654 0.00000 0.00001 -0.00002 -0.00001 2.05653 R4 2.65775 -0.00005 0.00024 -0.00028 -0.00004 2.65771 R5 2.05929 0.00004 -0.00010 0.00016 0.00006 2.05934 R6 2.65487 -0.00021 -0.00018 0.00004 -0.00013 2.65474 R7 2.84443 0.00008 -0.00030 0.00019 -0.00010 2.84432 R8 2.66212 -0.00003 0.00026 -0.00005 0.00021 2.66232 R9 2.81634 -0.00024 0.00015 -0.00005 0.00010 2.81644 R10 2.63295 0.00004 -0.00020 0.00010 -0.00010 2.63285 R11 2.05749 0.00002 -0.00003 0.00007 0.00004 2.05753 R12 2.05757 0.00000 0.00003 -0.00004 -0.00001 2.05756 R13 2.09987 -0.00005 0.00020 -0.00031 -0.00011 2.09977 R14 2.10114 0.00001 0.00001 0.00001 0.00002 2.10116 R15 2.09356 0.00000 0.00026 0.00020 0.00046 2.09403 R16 3.44494 -0.00005 -0.00006 -0.00004 -0.00010 3.44484 R17 2.09686 -0.00005 -0.00010 -0.00006 -0.00016 2.09670 R18 3.18770 0.00019 -0.00087 0.00079 -0.00008 3.18762 R19 2.76645 -0.00014 0.00018 0.00003 0.00021 2.76667 A1 2.08972 0.00000 0.00002 -0.00013 -0.00011 2.08961 A2 2.09733 -0.00002 0.00016 -0.00019 -0.00003 2.09730 A3 2.09613 0.00002 -0.00018 0.00033 0.00014 2.09627 A4 2.10845 0.00000 -0.00012 0.00033 0.00021 2.10866 A5 2.08586 0.00001 0.00010 -0.00010 -0.00001 2.08586 A6 2.08886 -0.00001 0.00003 -0.00022 -0.00020 2.08867 A7 2.08617 -0.00002 0.00016 -0.00017 -0.00001 2.08616 A8 2.03581 0.00026 -0.00012 0.00043 0.00031 2.03612 A9 2.16081 -0.00024 -0.00002 -0.00028 -0.00029 2.16051 A10 2.08091 0.00013 -0.00013 -0.00007 -0.00020 2.08071 A11 2.14288 -0.00050 0.00082 0.00061 0.00143 2.14431 A12 2.05919 0.00037 -0.00070 -0.00052 -0.00122 2.05797 A13 2.10825 -0.00008 0.00002 0.00018 0.00020 2.10844 A14 2.08785 0.00005 -0.00012 0.00009 -0.00004 2.08782 A15 2.08708 0.00003 0.00010 -0.00026 -0.00016 2.08692 A16 2.09286 -0.00003 0.00005 -0.00014 -0.00008 2.09278 A17 2.09457 0.00003 -0.00019 0.00031 0.00012 2.09468 A18 2.09575 0.00000 0.00014 -0.00017 -0.00003 2.09572 A19 1.95159 -0.00007 0.00058 -0.00040 0.00019 1.95178 A20 1.92858 -0.00003 0.00059 -0.00039 0.00020 1.92878 A21 1.90894 0.00003 -0.00064 0.00044 -0.00020 1.90874 A22 1.93876 0.00021 -0.00069 -0.00060 -0.00129 1.93747 A23 1.97915 -0.00053 0.00132 0.00129 0.00260 1.98176 A24 1.91346 0.00013 -0.00040 0.00038 -0.00003 1.91343 A25 1.89694 0.00020 -0.00093 -0.00007 -0.00100 1.89594 A26 1.85335 -0.00004 -0.00006 -0.00002 -0.00009 1.85326 A27 1.87696 0.00007 0.00073 -0.00107 -0.00034 1.87662 A28 1.69346 -0.00028 0.00140 0.00046 0.00186 1.69532 A29 1.87877 0.00000 -0.00098 0.00010 -0.00088 1.87790 A30 1.91848 -0.00002 -0.00002 -0.00086 -0.00088 1.91760 D1 -0.00415 0.00000 0.00020 -0.00008 0.00012 -0.00403 D2 3.13502 0.00001 0.00032 0.00001 0.00033 3.13535 D3 3.14047 0.00000 0.00001 -0.00001 0.00000 3.14047 D4 -0.00354 0.00000 0.00012 0.00008 0.00021 -0.00333 D5 0.00305 -0.00001 -0.00020 -0.00041 -0.00061 0.00245 D6 -3.13624 -0.00001 -0.00007 -0.00066 -0.00072 -3.13696 D7 -3.14157 0.00000 0.00000 -0.00048 -0.00049 3.14113 D8 0.00232 -0.00001 0.00013 -0.00073 -0.00060 0.00172 D9 0.00236 0.00001 0.00012 0.00082 0.00093 0.00330 D10 3.11483 0.00003 0.00098 0.00042 0.00141 3.11623 D11 -3.13680 0.00000 0.00000 0.00073 0.00073 -3.13608 D12 -0.02434 0.00002 0.00086 0.00033 0.00120 -0.02314 D13 0.00049 -0.00001 -0.00043 -0.00106 -0.00149 -0.00099 D14 -3.11880 -0.00003 -0.00016 -0.00196 -0.00211 -3.12091 D15 -3.10976 -0.00004 -0.00136 -0.00064 -0.00200 -3.11177 D16 0.05413 -0.00006 -0.00109 -0.00155 -0.00263 0.05150 D17 0.93782 -0.00003 -0.00564 -0.00537 -0.01101 0.92681 D18 -1.19295 0.00000 -0.00564 -0.00539 -0.01102 -1.20397 D19 -2.23427 -0.00001 -0.00473 -0.00578 -0.01051 -2.24479 D20 1.91814 0.00002 -0.00473 -0.00580 -0.01052 1.90762 D21 -0.00156 0.00001 0.00043 0.00058 0.00101 -0.00055 D22 3.13686 0.00001 0.00016 0.00085 0.00102 3.13787 D23 3.11880 0.00002 0.00019 0.00145 0.00164 3.12044 D24 -0.02597 0.00002 -0.00008 0.00172 0.00165 -0.02432 D25 -2.57469 0.00005 0.00811 0.00644 0.01456 -2.56013 D26 -0.43233 0.00008 0.00733 0.00684 0.01417 -0.41815 D27 1.66557 -0.00010 0.00885 0.00659 0.01545 1.68102 D28 0.58894 0.00003 0.00838 0.00554 0.01392 0.60287 D29 2.73130 0.00006 0.00760 0.00594 0.01354 2.74484 D30 -1.45398 -0.00012 0.00912 0.00570 0.01482 -1.43917 D31 -0.00021 0.00000 -0.00012 0.00015 0.00004 -0.00017 D32 3.13908 0.00000 -0.00025 0.00041 0.00015 3.13924 D33 -3.13863 0.00000 0.00015 -0.00012 0.00004 -3.13859 D34 0.00066 0.00000 0.00002 0.00013 0.00015 0.00081 D35 0.81942 -0.00021 -0.00676 -0.00511 -0.01187 0.80755 D36 -1.16231 -0.00008 -0.00704 -0.00438 -0.01142 -1.17373 D37 2.98471 -0.00016 -0.00743 -0.00503 -0.01247 2.97225 D38 1.00298 -0.00003 -0.00771 -0.00431 -0.01202 0.99097 D39 -1.29908 -0.00008 -0.00760 -0.00565 -0.01325 -1.31233 D40 3.00237 0.00006 -0.00787 -0.00492 -0.01280 2.98958 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.034578 0.001800 NO RMS Displacement 0.008749 0.001200 NO Predicted change in Energy=-1.493937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986209 0.400870 -0.309705 2 6 0 -1.890597 1.261052 -0.270894 3 6 0 -0.624276 0.797330 0.128295 4 6 0 -0.462522 -0.550915 0.488313 5 6 0 -1.575832 -1.413078 0.443077 6 6 0 -2.826525 -0.943241 0.047928 7 1 0 0.247754 2.716929 0.674707 8 1 0 -3.961573 0.771232 -0.619269 9 1 0 -2.017592 2.305263 -0.555619 10 6 0 0.499979 1.797788 0.103556 11 6 0 0.838603 -1.115006 0.946744 12 1 0 -1.457224 -2.460068 0.717358 13 1 0 -3.678444 -1.620499 0.015168 14 1 0 0.950512 -2.169057 0.623687 15 8 0 1.700145 1.364693 0.744045 16 8 0 2.365095 -0.330601 -1.086641 17 16 0 2.286328 -0.171297 0.366590 18 1 0 0.754074 2.072483 -0.943470 19 1 0 0.869879 -1.126477 2.055769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.434698 1.406400 0.000000 4 C 2.812779 2.428790 1.404828 0.000000 5 C 2.417902 2.785643 2.427025 1.408841 0.000000 6 C 1.400013 2.415889 2.808194 2.436467 1.393242 7 H 4.097770 2.754321 2.178041 3.349335 4.520629 8 H 1.088270 2.156439 3.420100 3.901048 3.404637 9 H 2.150676 1.089757 2.164008 3.415522 3.875385 10 C 3.778317 2.478538 1.505150 2.567266 3.838480 11 C 4.301829 3.817961 2.543010 1.490396 2.484356 12 H 3.402590 3.874428 3.413420 2.164892 1.088800 13 H 2.161172 3.403170 3.897004 3.421992 2.155714 14 H 4.793070 4.542887 3.394822 2.152527 2.643206 15 O 4.899108 3.732863 2.470623 2.900359 4.305650 16 O 5.456660 4.616245 3.418279 3.244138 4.363794 17 S 5.346437 4.461469 3.076789 2.777607 4.057604 18 H 4.145560 2.846939 2.162069 3.226814 4.415894 19 H 4.774691 4.328265 3.106233 2.136230 2.943539 6 7 8 9 10 6 C 0.000000 7 H 4.820881 0.000000 8 H 2.161690 4.814410 0.000000 9 H 3.401679 2.610549 2.477168 0.000000 10 C 4.310681 1.111149 4.634840 2.651454 0.000000 11 C 3.777637 3.886751 5.389989 4.702465 3.051229 12 H 2.150323 5.450695 4.301121 4.964158 4.726175 13 H 1.088814 5.887555 2.490593 4.300678 5.399233 14 H 4.012497 4.936530 5.858227 5.497267 4.026087 15 O 5.128536 1.985646 5.853705 4.049119 1.427653 16 O 5.349345 4.107666 6.438882 5.141761 3.070060 17 S 5.180609 3.548601 6.395040 5.050499 2.671614 18 H 4.785202 1.813882 4.902620 2.808336 1.111884 19 H 4.210511 4.131119 5.839525 5.189766 3.535432 11 12 13 14 15 11 C 0.000000 12 H 2.670699 0.000000 13 H 4.639727 2.476240 0.000000 14 H 1.108112 2.427067 4.700898 0.000000 15 O 2.632916 4.959686 6.194502 3.614391 0.000000 16 O 2.660850 4.732775 6.277115 2.882046 2.582168 17 S 1.822929 4.401782 6.148348 2.416929 1.686816 18 H 3.706769 5.309634 5.848446 4.526061 2.060030 19 H 1.109526 2.997535 5.009526 1.773227 2.935283 16 17 18 19 16 O 0.000000 17 S 1.464057 0.000000 18 H 2.896671 3.016390 0.000000 19 H 3.569850 2.402503 4.386592 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 -3.057168 0.527452 -0.274976 2 6 0 -1.916555 1.319683 -0.160260 3 6 0 -0.661701 0.742094 0.103737 4 6 0 -0.557709 -0.651282 0.249446 5 6 0 -1.716346 -1.443665 0.128937 6 6 0 -2.955117 -0.861383 -0.130904 7 1 0 0.332828 2.513472 0.889230 8 1 0 -4.023080 0.985669 -0.478408 9 1 0 -1.999048 2.399823 -0.278847 10 6 0 0.512409 1.681144 0.175345 11 6 0 0.728906 -1.338593 0.555235 12 1 0 -1.642790 -2.524570 0.237196 13 1 0 -3.842579 -1.485304 -0.223912 14 1 0 0.771299 -2.335303 0.072862 15 8 0 1.712625 1.100178 0.685398 16 8 0 2.211782 -0.326094 -1.408446 17 16 0 2.200325 -0.386178 0.054332 18 1 0 0.738344 2.099741 -0.829650 19 1 0 0.804247 -1.520056 1.647225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1443705 0.7381112 0.6166747 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 343.1601151109 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000890 0.000537 -0.000102 Ang= -0.12 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) = -0.780073140575E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 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 -0.000038389 -0.000007974 -0.000010299 2 6 0.000013438 -0.000043088 0.000033281 3 6 0.000015592 -0.000049818 -0.000058085 4 6 0.000013269 0.000050108 0.000077196 5 6 0.000030976 0.000014313 -0.000006816 6 6 -0.000051043 -0.000001985 -0.000014570 7 1 0.000011357 -0.000056310 0.000006702 8 1 0.000001290 0.000005969 -0.000005070 9 1 0.000000342 0.000034282 -0.000008232 10 6 0.000265464 -0.000028104 0.000140466 11 6 -0.000082986 -0.000098821 -0.000089185 12 1 -0.000001153 -0.000011585 0.000011708 13 1 0.000004323 -0.000001201 0.000005686 14 1 -0.000018765 0.000029902 0.000008890 15 8 -0.000291996 0.000202134 -0.000093442 16 8 0.000000677 0.000017621 0.000129013 17 16 0.000055195 -0.000074284 -0.000109056 18 1 0.000005084 -0.000020436 -0.000011172 19 1 0.000067324 0.000039277 -0.000007013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291996 RMS 0.000075443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000914266 RMS 0.000200647 Search for a local minimum. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 25 27 29 28 30 31 32 33 34 35 36 DE= -1.94D-06 DEPred=-1.49D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 6.1192D-01 1.5511D-01 Trust test= 1.30D+00 RLast= 5.17D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 ITU= 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Eigenvalues --- 0.00058 0.00633 0.01334 0.01915 0.01989 Eigenvalues --- 0.02063 0.02108 0.02125 0.02156 0.02238 Eigenvalues --- 0.02438 0.04389 0.06301 0.06856 0.08626 Eigenvalues --- 0.09982 0.10573 0.14144 0.15976 0.15995 Eigenvalues --- 0.16003 0.16438 0.17330 0.18155 0.21513 Eigenvalues --- 0.22001 0.22837 0.23622 0.24565 0.25293 Eigenvalues --- 0.30237 0.32677 0.33230 0.33729 0.34001 Eigenvalues --- 0.34751 0.34836 0.34927 0.35017 0.35314 Eigenvalues --- 0.38223 0.39181 0.41211 0.42630 0.44318 Eigenvalues --- 0.46299 0.47865 0.57837 0.87548 1.53472 Eigenvalues --- 12.45247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.18385122D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88852 -0.84444 -0.25762 0.37249 -0.15895 Iteration 1 RMS(Cart)= 0.00466958 RMS(Int)= 0.00001075 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00009 -0.00004 0.00010 0.00007 2.63336 R2 2.64564 0.00010 -0.00003 0.00003 0.00000 2.64564 R3 2.05653 0.00000 -0.00001 0.00000 -0.00001 2.05652 R4 2.65771 -0.00002 -0.00019 0.00019 0.00000 2.65771 R5 2.05934 0.00003 0.00009 0.00008 0.00016 2.05950 R6 2.65474 -0.00031 -0.00004 -0.00002 -0.00006 2.65468 R7 2.84432 0.00014 -0.00004 0.00021 0.00017 2.84450 R8 2.66232 -0.00005 0.00004 0.00007 0.00011 2.66243 R9 2.81644 -0.00033 -0.00001 0.00005 0.00004 2.81648 R10 2.63285 0.00008 0.00003 0.00007 0.00009 2.63294 R11 2.05753 0.00001 0.00005 0.00002 0.00006 2.05760 R12 2.05756 0.00000 -0.00002 -0.00001 -0.00003 2.05753 R13 2.09977 -0.00005 -0.00011 0.00004 -0.00008 2.09969 R14 2.10116 0.00001 0.00003 0.00007 0.00009 2.10125 R15 2.09403 -0.00003 0.00023 -0.00017 0.00006 2.09409 R16 3.44484 -0.00009 0.00004 0.00015 0.00019 3.44502 R17 2.09670 -0.00001 -0.00012 0.00009 -0.00003 2.09667 R18 3.18762 0.00026 0.00036 0.00023 0.00059 3.18821 R19 2.76667 -0.00013 0.00000 -0.00011 -0.00011 2.76656 A1 2.08961 0.00001 -0.00009 -0.00004 -0.00013 2.08948 A2 2.09730 -0.00001 -0.00011 0.00009 -0.00002 2.09728 A3 2.09627 0.00000 0.00020 -0.00005 0.00015 2.09642 A4 2.10866 -0.00007 0.00021 -0.00004 0.00016 2.10882 A5 2.08586 0.00004 -0.00003 0.00000 -0.00003 2.08583 A6 2.08867 0.00003 -0.00018 0.00004 -0.00014 2.08853 A7 2.08616 0.00001 -0.00006 0.00008 0.00002 2.08619 A8 2.03612 0.00042 0.00033 0.00002 0.00035 2.03647 A9 2.16051 -0.00043 -0.00027 -0.00009 -0.00035 2.16016 A10 2.08071 0.00021 -0.00008 -0.00009 -0.00018 2.08053 A11 2.14431 -0.00087 0.00064 0.00010 0.00074 2.14504 A12 2.05797 0.00066 -0.00055 0.00000 -0.00055 2.05743 A13 2.10844 -0.00014 0.00012 0.00006 0.00019 2.10863 A14 2.08782 0.00007 0.00003 -0.00008 -0.00005 2.08777 A15 2.08692 0.00007 -0.00015 0.00001 -0.00014 2.08678 A16 2.09278 -0.00002 -0.00009 0.00003 -0.00006 2.09272 A17 2.09468 0.00001 0.00017 -0.00007 0.00011 2.09479 A18 2.09572 0.00000 -0.00008 0.00004 -0.00004 2.09568 A19 1.95178 -0.00001 -0.00015 0.00009 -0.00006 1.95172 A20 1.92878 -0.00001 -0.00002 -0.00004 -0.00007 1.92871 A21 1.90874 0.00003 -0.00007 0.00018 0.00010 1.90884 A22 1.93747 0.00036 -0.00067 0.00005 -0.00062 1.93684 A23 1.98176 -0.00091 0.00108 0.00026 0.00134 1.98310 A24 1.91343 0.00018 0.00032 -0.00003 0.00029 1.91372 A25 1.89594 0.00031 -0.00036 0.00021 -0.00015 1.89579 A26 1.85326 -0.00008 0.00002 0.00016 0.00018 1.85344 A27 1.87662 0.00019 -0.00046 -0.00067 -0.00112 1.87549 A28 1.69532 -0.00043 0.00063 0.00011 0.00074 1.69606 A29 1.87790 0.00001 -0.00024 0.00008 -0.00016 1.87774 A30 1.91760 -0.00004 -0.00043 -0.00011 -0.00055 1.91705 D1 -0.00403 0.00001 -0.00009 0.00062 0.00052 -0.00350 D2 3.13535 0.00001 0.00006 0.00034 0.00039 3.13574 D3 3.14047 0.00000 -0.00003 0.00035 0.00032 3.14079 D4 -0.00333 0.00000 0.00012 0.00007 0.00019 -0.00314 D5 0.00245 0.00000 -0.00028 -0.00022 -0.00050 0.00194 D6 -3.13696 -0.00001 -0.00060 0.00013 -0.00046 -3.13743 D7 3.14113 0.00000 -0.00035 0.00005 -0.00030 3.14083 D8 0.00172 0.00000 -0.00066 0.00040 -0.00026 0.00146 D9 0.00330 0.00000 0.00073 -0.00075 -0.00002 0.00328 D10 3.11623 0.00001 0.00091 -0.00023 0.00068 3.11692 D11 -3.13608 0.00000 0.00058 -0.00047 0.00011 -3.13597 D12 -0.02314 0.00001 0.00076 0.00005 0.00081 -0.02233 D13 -0.00099 0.00000 -0.00098 0.00048 -0.00049 -0.00149 D14 -3.12091 -0.00001 -0.00160 0.00039 -0.00121 -3.12213 D15 -3.11177 -0.00003 -0.00119 -0.00008 -0.00127 -3.11303 D16 0.05150 -0.00004 -0.00181 -0.00018 -0.00199 0.04951 D17 0.92681 0.00001 -0.00506 -0.00110 -0.00617 0.92064 D18 -1.20397 -0.00002 -0.00485 -0.00136 -0.00621 -1.21019 D19 -2.24479 0.00003 -0.00487 -0.00055 -0.00542 -2.25021 D20 1.90762 0.00001 -0.00465 -0.00082 -0.00547 1.90215 D21 -0.00055 0.00001 0.00061 -0.00009 0.00052 -0.00003 D22 3.13787 0.00001 0.00083 -0.00031 0.00052 3.13839 D23 3.12044 0.00000 0.00122 0.00000 0.00122 3.12166 D24 -0.02432 0.00000 0.00144 -0.00022 0.00122 -0.02310 D25 -2.56013 0.00006 0.00713 0.00057 0.00770 -2.55243 D26 -0.41815 0.00007 0.00694 0.00107 0.00801 -0.41014 D27 1.68102 -0.00016 0.00731 0.00036 0.00767 1.68870 D28 0.60287 0.00006 0.00651 0.00047 0.00698 0.60985 D29 2.74484 0.00007 0.00632 0.00097 0.00729 2.75214 D30 -1.43917 -0.00017 0.00669 0.00027 0.00696 -1.43221 D31 -0.00017 0.00000 0.00002 -0.00004 -0.00002 -0.00019 D32 3.13924 0.00000 0.00033 -0.00039 -0.00006 3.13918 D33 -3.13859 -0.00001 -0.00020 0.00018 -0.00002 -3.13862 D34 0.00081 0.00000 0.00011 -0.00017 -0.00006 0.00075 D35 0.80755 -0.00031 -0.00545 -0.00087 -0.00632 0.80123 D36 -1.17373 -0.00011 -0.00516 -0.00082 -0.00598 -1.17971 D37 2.97225 -0.00025 -0.00583 -0.00047 -0.00630 2.96594 D38 0.99097 -0.00004 -0.00555 -0.00042 -0.00596 0.98500 D39 -1.31233 -0.00009 -0.00623 -0.00052 -0.00675 -1.31908 D40 2.98958 0.00011 -0.00594 -0.00047 -0.00641 2.98317 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.018137 0.001800 NO RMS Displacement 0.004669 0.001200 NO Predicted change in Energy=-6.694397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987210 0.401203 -0.308524 2 6 0 -1.891182 1.260978 -0.271196 3 6 0 -0.624590 0.797160 0.127023 4 6 0 -0.462808 -0.550881 0.487674 5 6 0 -1.576689 -1.412511 0.444545 6 6 0 -2.827701 -0.942607 0.050315 7 1 0 0.246146 2.718951 0.667803 8 1 0 -3.962635 0.771748 -0.617661 9 1 0 -2.018028 2.305136 -0.556505 10 6 0 0.500109 1.797243 0.101661 11 6 0 0.838536 -1.116348 0.943843 12 1 0 -1.458303 -2.459308 0.719785 13 1 0 -3.679859 -1.619618 0.019214 14 1 0 0.951304 -2.168263 0.614089 15 8 0 1.696906 1.366292 0.748775 16 8 0 2.373318 -0.325443 -1.080619 17 16 0 2.287286 -0.168703 0.372421 18 1 0 0.757874 2.067095 -0.945781 19 1 0 0.869098 -1.134721 2.052778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393515 0.000000 3 C 2.434843 1.406400 0.000000 4 C 2.813006 2.428779 1.404798 0.000000 5 C 2.417900 2.785450 2.426923 1.408898 0.000000 6 C 1.400012 2.415828 2.808269 2.436689 1.393291 7 H 4.096311 2.752376 2.178050 3.350651 4.521232 8 H 1.088266 2.156455 3.420197 3.901269 3.404704 9 H 2.150760 1.089843 2.163995 3.415531 3.875278 10 C 3.778700 2.478886 1.505243 2.567080 3.838382 11 C 4.302060 3.818293 2.543510 1.490416 2.484013 12 H 3.402573 3.874269 3.413361 2.164943 1.088833 13 H 2.161225 3.403165 3.897064 3.422143 2.155719 14 H 4.792209 4.541272 3.393289 2.152120 2.643985 15 O 4.897981 3.731730 2.469783 2.899671 4.304732 16 O 5.464377 4.621456 3.421416 3.248689 4.371544 17 S 5.348719 4.462939 3.077683 2.778914 4.059872 18 H 4.148125 2.849980 2.162140 3.224695 4.414843 19 H 4.775554 4.331209 3.109951 2.136444 2.940314 6 7 8 9 10 6 C 0.000000 7 H 4.820460 0.000000 8 H 2.161777 4.812261 0.000000 9 H 3.401711 2.607040 2.477199 0.000000 10 C 4.310886 1.111108 4.635207 2.651821 0.000000 11 C 3.777549 3.890584 5.390217 4.702931 3.051690 12 H 2.150308 5.451808 4.301182 4.964085 4.726064 13 H 1.088799 5.887050 2.490824 4.300794 5.399432 14 H 4.012600 4.938116 5.857275 5.495319 4.023853 15 O 5.127468 1.985181 5.852438 4.047952 1.427164 16 O 5.358219 4.104896 6.446895 5.145733 3.067978 17 S 5.183221 3.548527 6.397361 5.051585 2.670628 18 H 4.786111 1.813956 4.905995 2.813153 1.111934 19 H 4.208692 4.142102 5.840506 5.193888 3.541105 11 12 13 14 15 11 C 0.000000 12 H 2.670059 0.000000 13 H 4.639408 2.476124 0.000000 14 H 1.108142 2.429420 4.701336 0.000000 15 O 2.634076 4.958972 6.193344 3.614851 0.000000 16 O 2.660739 4.740902 6.286929 2.879261 2.581896 17 S 1.823028 4.404199 6.151157 2.416918 1.687128 18 H 3.702904 5.307907 5.849490 4.517618 2.060200 19 H 1.109508 2.991353 5.006347 1.773356 2.939517 16 17 18 19 16 O 0.000000 17 S 1.463999 0.000000 18 H 2.889997 3.012566 0.000000 19 H 3.568724 2.401677 4.388092 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 -3.058524 0.528142 -0.273581 2 6 0 -1.917301 1.319735 -0.160121 3 6 0 -0.662262 0.741561 0.101708 4 6 0 -0.558532 -0.651892 0.246575 5 6 0 -1.717902 -1.443591 0.127972 6 6 0 -2.956907 -0.860751 -0.129754 7 1 0 0.331730 2.514926 0.883408 8 1 0 -4.024434 0.986959 -0.475635 9 1 0 -1.999421 2.400053 -0.278139 10 6 0 0.512545 1.679908 0.173049 11 6 0 0.728084 -1.340907 0.548600 12 1 0 -1.644775 -2.524576 0.236061 13 1 0 -3.844747 -1.484323 -0.221310 14 1 0 0.770669 -2.334034 0.058840 15 8 0 1.709857 1.099333 0.688968 16 8 0 2.219317 -0.322126 -1.405331 17 16 0 2.201129 -0.385887 0.057166 18 1 0 0.741514 2.094596 -0.832935 19 1 0 0.802795 -1.530291 1.639269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1468404 0.7374223 0.6160616 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 343.1370138956 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000533 0.000289 -0.000031 Ang= -0.07 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) = -0.780081419162E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 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 0.000010337 0.000006134 0.000008609 2 6 0.000016231 -0.000005772 0.000001149 3 6 0.000006543 -0.000035740 -0.000002669 4 6 -0.000017788 0.000013195 0.000025377 5 6 0.000000619 0.000012015 -0.000010691 6 6 0.000009013 -0.000000084 -0.000004155 7 1 -0.000007233 -0.000011910 0.000001511 8 1 0.000001994 -0.000001169 -0.000000770 9 1 0.000000203 -0.000004470 0.000004329 10 6 0.000003153 0.000037504 -0.000006374 11 6 -0.000006135 -0.000016397 -0.000059636 12 1 -0.000000198 0.000002652 0.000004748 13 1 -0.000000316 0.000000907 0.000003014 14 1 -0.000004290 0.000020415 0.000005584 15 8 -0.000034377 0.000012862 -0.000001490 16 8 -0.000001231 0.000016462 0.000047920 17 16 0.000020605 -0.000052637 -0.000028382 18 1 -0.000005434 -0.000008250 -0.000002207 19 1 0.000008305 0.000014283 0.000014132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059636 RMS 0.000017720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000074291 RMS 0.000014665 Search for a local minimum. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 25 29 28 30 31 32 33 34 35 36 37 DE= -8.28D-07 DEPred=-6.69D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.69D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 1 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 ITU= -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Eigenvalues --- 0.00045 0.00682 0.01334 0.01904 0.01982 Eigenvalues --- 0.02057 0.02103 0.02122 0.02152 0.02236 Eigenvalues --- 0.02418 0.04035 0.06279 0.06817 0.08370 Eigenvalues --- 0.09885 0.10067 0.14065 0.15979 0.15990 Eigenvalues --- 0.16002 0.16476 0.16528 0.18192 0.21333 Eigenvalues --- 0.22000 0.22573 0.23646 0.24509 0.25303 Eigenvalues --- 0.30018 0.32477 0.33131 0.33726 0.33806 Eigenvalues --- 0.34682 0.34834 0.34924 0.35018 0.35201 Eigenvalues --- 0.37743 0.38645 0.41175 0.42520 0.44420 Eigenvalues --- 0.46300 0.47755 0.57626 0.85394 1.42951 Eigenvalues --- 10.26226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.86582014D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21968 -0.00718 -0.25829 0.04100 0.00480 Iteration 1 RMS(Cart)= 0.00331144 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00002 -0.00001 -0.00003 -0.00003 2.63333 R2 2.64564 -0.00001 0.00000 -0.00004 -0.00004 2.64560 R3 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R4 2.65771 -0.00003 -0.00001 -0.00008 -0.00009 2.65762 R5 2.05950 -0.00001 0.00005 -0.00004 0.00000 2.05951 R6 2.65468 -0.00002 -0.00004 -0.00005 -0.00008 2.65460 R7 2.84450 0.00000 0.00002 -0.00005 -0.00002 2.84447 R8 2.66243 -0.00001 0.00006 -0.00006 0.00000 2.66244 R9 2.81648 -0.00002 0.00004 -0.00002 0.00002 2.81650 R10 2.63294 -0.00001 0.00001 -0.00004 -0.00003 2.63291 R11 2.05760 0.00000 0.00002 -0.00002 0.00000 2.05760 R12 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05752 R13 2.09969 -0.00001 -0.00004 -0.00001 -0.00005 2.09964 R14 2.10125 0.00000 0.00002 -0.00002 0.00000 2.10125 R15 2.09409 -0.00002 0.00010 -0.00005 0.00006 2.09414 R16 3.44502 -0.00003 0.00001 -0.00012 -0.00011 3.44492 R17 2.09667 0.00001 -0.00003 0.00007 0.00005 2.09671 R18 3.18821 0.00002 0.00015 0.00015 0.00030 3.18851 R19 2.76656 -0.00005 0.00002 -0.00003 -0.00001 2.76655 A1 2.08948 0.00000 -0.00005 0.00002 -0.00004 2.08944 A2 2.09728 0.00000 -0.00001 0.00000 -0.00001 2.09728 A3 2.09642 0.00000 0.00007 -0.00002 0.00005 2.09646 A4 2.10882 0.00000 0.00008 -0.00005 0.00003 2.10886 A5 2.08583 0.00000 -0.00001 0.00000 -0.00001 2.08582 A6 2.08853 0.00000 -0.00007 0.00005 -0.00002 2.08850 A7 2.08619 0.00000 0.00001 0.00004 0.00005 2.08624 A8 2.03647 -0.00004 0.00014 -0.00008 0.00006 2.03653 A9 2.16016 0.00004 -0.00014 0.00004 -0.00011 2.16006 A10 2.08053 0.00000 -0.00008 0.00000 -0.00008 2.08045 A11 2.14504 -0.00001 0.00047 -0.00001 0.00046 2.14550 A12 2.05743 0.00000 -0.00038 0.00001 -0.00037 2.05705 A13 2.10863 0.00000 0.00008 -0.00002 0.00006 2.10869 A14 2.08777 0.00000 -0.00002 0.00001 0.00000 2.08777 A15 2.08678 0.00000 -0.00007 0.00001 -0.00006 2.08672 A16 2.09272 0.00000 -0.00003 0.00001 -0.00002 2.09269 A17 2.09479 0.00000 0.00005 -0.00001 0.00004 2.09483 A18 2.09568 0.00000 -0.00002 0.00000 -0.00002 2.09566 A19 1.95172 -0.00002 0.00003 0.00005 0.00008 1.95180 A20 1.92871 -0.00001 0.00001 0.00001 0.00002 1.92873 A21 1.90884 0.00001 0.00000 0.00006 0.00006 1.90890 A22 1.93684 0.00001 -0.00041 0.00000 -0.00040 1.93644 A23 1.98310 -0.00001 0.00087 0.00015 0.00102 1.98413 A24 1.91372 0.00000 0.00004 -0.00018 -0.00014 1.91358 A25 1.89579 0.00001 -0.00024 0.00000 -0.00024 1.89555 A26 1.85344 0.00000 0.00002 0.00004 0.00006 1.85350 A27 1.87549 -0.00002 -0.00034 -0.00002 -0.00036 1.87513 A28 1.69606 -0.00007 0.00053 -0.00005 0.00048 1.69654 A29 1.87774 0.00002 -0.00019 0.00010 -0.00010 1.87764 A30 1.91705 0.00000 -0.00035 -0.00022 -0.00057 1.91648 D1 -0.00350 0.00000 0.00014 -0.00007 0.00007 -0.00344 D2 3.13574 0.00000 0.00015 0.00008 0.00022 3.13596 D3 3.14079 0.00000 0.00007 -0.00004 0.00003 3.14082 D4 -0.00314 0.00000 0.00008 0.00010 0.00018 -0.00296 D5 0.00194 0.00000 -0.00022 0.00008 -0.00014 0.00181 D6 -3.13743 0.00000 -0.00026 0.00001 -0.00025 -3.13768 D7 3.14083 0.00000 -0.00015 0.00006 -0.00010 3.14074 D8 0.00146 0.00000 -0.00019 -0.00002 -0.00021 0.00125 D9 0.00328 0.00000 0.00017 -0.00001 0.00016 0.00344 D10 3.11692 0.00000 0.00037 -0.00003 0.00034 3.11726 D11 -3.13597 0.00000 0.00016 -0.00015 0.00001 -3.13596 D12 -0.02233 0.00000 0.00036 -0.00018 0.00018 -0.02214 D13 -0.00149 0.00000 -0.00038 0.00006 -0.00032 -0.00181 D14 -3.12213 0.00000 -0.00066 0.00027 -0.00039 -3.12252 D15 -3.11303 0.00000 -0.00061 0.00009 -0.00051 -3.11355 D16 0.04951 0.00000 -0.00089 0.00030 -0.00058 0.04893 D17 0.92064 0.00000 -0.00382 -0.00080 -0.00462 0.91603 D18 -1.21019 0.00000 -0.00385 -0.00091 -0.00476 -1.21495 D19 -2.25021 0.00000 -0.00360 -0.00083 -0.00443 -2.25464 D20 1.90215 0.00000 -0.00363 -0.00094 -0.00458 1.89757 D21 -0.00003 0.00000 0.00030 -0.00005 0.00026 0.00023 D22 3.13839 0.00000 0.00032 0.00006 0.00038 3.13878 D23 3.12166 0.00000 0.00058 -0.00024 0.00033 3.12200 D24 -0.02310 0.00000 0.00060 -0.00014 0.00046 -0.02264 D25 -2.55243 0.00000 0.00471 0.00022 0.00493 -2.54750 D26 -0.41014 0.00002 0.00473 0.00034 0.00506 -0.40508 D27 1.68870 -0.00001 0.00490 0.00029 0.00519 1.69388 D28 0.60985 0.00000 0.00443 0.00043 0.00486 0.61471 D29 2.75214 0.00002 0.00445 0.00054 0.00499 2.75713 D30 -1.43221 -0.00001 0.00462 0.00049 0.00511 -1.42709 D31 -0.00019 0.00000 0.00000 -0.00003 -0.00003 -0.00022 D32 3.13918 0.00000 0.00004 0.00005 0.00009 3.13926 D33 -3.13862 0.00000 -0.00002 -0.00013 -0.00016 -3.13877 D34 0.00075 0.00000 0.00002 -0.00006 -0.00004 0.00071 D35 0.80123 -0.00003 -0.00388 -0.00040 -0.00428 0.79695 D36 -1.17971 0.00000 -0.00366 -0.00016 -0.00382 -1.18353 D37 2.96594 -0.00001 -0.00398 -0.00029 -0.00426 2.96168 D38 0.98500 0.00001 -0.00376 -0.00005 -0.00381 0.98120 D39 -1.31908 -0.00001 -0.00425 -0.00025 -0.00450 -1.32358 D40 2.98317 0.00001 -0.00403 -0.00002 -0.00404 2.97913 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012110 0.001800 NO RMS Displacement 0.003311 0.001200 NO Predicted change in Energy=-1.300965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987840 0.401511 -0.307392 2 6 0 -1.891574 1.261001 -0.271202 3 6 0 -0.624820 0.797045 0.126176 4 6 0 -0.462960 -0.550899 0.486978 5 6 0 -1.577142 -1.412208 0.445189 6 6 0 -2.828371 -0.942174 0.051860 7 1 0 0.244907 2.720612 0.662337 8 1 0 -3.963392 0.772204 -0.615924 9 1 0 -2.018409 2.305131 -0.556629 10 6 0 0.500043 1.796904 0.100051 11 6 0 0.838474 -1.117176 0.941917 12 1 0 -1.458857 -2.458897 0.720894 13 1 0 -3.680725 -1.618981 0.021897 14 1 0 0.952014 -2.167624 0.607681 15 8 0 1.694751 1.367259 0.752083 16 8 0 2.379149 -0.321913 -1.076162 17 16 0 2.287993 -0.167059 0.376763 18 1 0 0.760485 2.062984 -0.947696 19 1 0 0.867849 -1.140319 2.050819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393497 0.000000 3 C 2.434809 1.406353 0.000000 4 C 2.813029 2.428736 1.404753 0.000000 5 C 2.417855 2.785342 2.426826 1.408900 0.000000 6 C 1.399993 2.415769 2.808210 2.436718 1.393275 7 H 4.095028 2.750728 2.178073 3.351808 4.521860 8 H 1.088259 2.156430 3.420145 3.901285 3.404674 9 H 2.150741 1.089846 2.163940 3.415472 3.875173 10 C 3.778686 2.478881 1.505230 2.566957 3.838257 11 C 4.302077 3.818448 2.543798 1.490426 2.483744 12 H 3.402513 3.874163 3.413278 2.164944 1.088836 13 H 2.161228 3.403126 3.897001 3.422150 2.155689 14 H 4.791687 4.540253 3.392273 2.151864 2.644558 15 O 4.897123 3.730968 2.469274 2.899195 4.304057 16 O 5.469819 4.625219 3.423670 3.251680 4.376699 17 S 5.350304 4.464077 3.078436 2.779788 4.061323 18 H 4.149750 2.852058 2.162145 3.222963 4.413795 19 H 4.775431 4.332728 3.112185 2.136368 2.937678 6 7 8 9 10 6 C 0.000000 7 H 4.820137 0.000000 8 H 2.161781 4.810408 0.000000 9 H 3.401659 2.604055 2.477164 0.000000 10 C 4.310825 1.111079 4.635179 2.651815 0.000000 11 C 3.777378 3.893469 5.390227 4.703148 3.052071 12 H 2.150262 5.452848 4.301139 4.963983 4.725948 13 H 1.088794 5.886664 2.490880 4.300772 5.399371 14 H 4.012727 4.939417 5.856707 5.494048 4.022369 15 O 5.126639 1.985363 5.851505 4.047207 1.427258 16 O 5.364273 4.102966 6.452654 5.148766 3.066578 17 S 5.184934 3.548859 6.399020 5.052528 2.670297 18 H 4.786436 1.813974 4.908279 2.816704 1.111935 19 H 4.206797 4.150028 5.840390 5.196191 3.545146 11 12 13 14 15 11 C 0.000000 12 H 2.669606 0.000000 13 H 4.639117 2.476036 0.000000 14 H 1.108173 2.431039 4.701747 0.000000 15 O 2.634704 4.958396 6.192459 3.614957 0.000000 16 O 2.660595 4.746198 6.293663 2.877272 2.581509 17 S 1.822971 4.405659 6.153015 2.416697 1.687286 18 H 3.700018 5.306324 5.849899 4.511532 2.060615 19 H 1.109532 2.986789 5.003516 1.773439 2.942521 16 17 18 19 16 O 0.000000 17 S 1.463995 0.000000 18 H 2.885188 3.010077 0.000000 19 H 3.568169 2.401355 4.389051 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 -3.059460 0.528482 -0.272290 2 6 0 -1.917916 1.319730 -0.159871 3 6 0 -0.662745 0.741198 0.100271 4 6 0 -0.559061 -0.652298 0.244324 5 6 0 -1.718807 -1.443638 0.126978 6 6 0 -2.957996 -0.860458 -0.129004 7 1 0 0.330655 2.516415 0.878578 8 1 0 -4.025474 0.987624 -0.473074 9 1 0 -1.999929 2.400127 -0.277256 10 6 0 0.512333 1.679228 0.171041 11 6 0 0.727563 -1.342301 0.544096 12 1 0 -1.645862 -2.524664 0.234793 13 1 0 -3.846089 -1.483814 -0.219508 14 1 0 0.770510 -2.333003 0.049413 15 8 0 1.707935 1.098777 0.691308 16 8 0 2.224629 -0.319362 -1.402993 17 16 0 2.201722 -0.385709 0.059319 18 1 0 0.743463 2.090760 -0.835746 19 1 0 0.801186 -1.537078 1.633915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486425 0.7369666 0.6156370 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 343.1229226647 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000350 0.000205 -0.000045 Ang= -0.05 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) = -0.780082509753E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9977 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 -0.000005043 0.000009302 -0.000004698 2 6 -0.000014851 0.000024502 -0.000003750 3 6 0.000028418 -0.000018928 0.000005974 4 6 -0.000001810 -0.000000197 0.000013358 5 6 -0.000009606 -0.000012004 -0.000000680 6 6 -0.000001877 -0.000009734 0.000002799 7 1 0.000015067 -0.000012070 0.000006382 8 1 -0.000003446 -0.000002011 -0.000000345 9 1 -0.000001586 -0.000002203 0.000000401 10 6 0.000056105 -0.000009146 0.000012840 11 6 0.000012744 -0.000011606 -0.000027287 12 1 0.000002382 -0.000000671 -0.000000681 13 1 -0.000003960 -0.000000099 -0.000001825 14 1 -0.000001790 0.000008483 0.000005197 15 8 -0.000068820 0.000019074 -0.000037839 16 8 0.000000367 0.000004241 0.000009659 17 16 -0.000007272 0.000012107 -0.000001535 18 1 0.000004654 -0.000003553 0.000006893 19 1 0.000000320 0.000004513 0.000015138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068820 RMS 0.000016154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269473 RMS 0.000058429 Search for a local minimum. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 29 28 30 31 32 33 34 35 36 37 38 DE= -1.09D-07 DEPred=-1.30D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.85D-02 DXMaxT set to 3.64D-01 ITU= 0 0 1 1 1 1 1 0 0 -1 1 1 0 -1 1 1 0 -1 1 1 ITU= 0 -1 1 1 1 1 1 0 1 0 -1 1 0 -1 0 0 -1 0 Eigenvalues --- 0.00046 0.00644 0.01352 0.01874 0.01972 Eigenvalues --- 0.02031 0.02098 0.02121 0.02145 0.02225 Eigenvalues --- 0.02405 0.03989 0.06157 0.06771 0.08366 Eigenvalues --- 0.09767 0.10015 0.14077 0.15980 0.16001 Eigenvalues --- 0.16011 0.16432 0.16731 0.18142 0.20909 Eigenvalues --- 0.21997 0.22648 0.23498 0.24318 0.24839 Eigenvalues --- 0.29147 0.32154 0.33098 0.33759 0.33906 Eigenvalues --- 0.34714 0.34835 0.34927 0.35021 0.35258 Eigenvalues --- 0.37888 0.38795 0.41218 0.42528 0.44882 Eigenvalues --- 0.46318 0.48331 0.57233 0.82128 1.39500 Eigenvalues --- 9.11363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.03540897D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99173 0.09125 -0.15607 0.11021 -0.03711 Iteration 1 RMS(Cart)= 0.00023988 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00003 0.00001 0.00000 0.00001 2.63334 R2 2.64560 0.00004 0.00000 0.00003 0.00003 2.64564 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65762 0.00002 0.00000 0.00004 0.00005 2.65767 R5 2.05951 0.00000 0.00001 -0.00002 -0.00001 2.05950 R6 2.65460 -0.00007 0.00001 0.00001 0.00001 2.65461 R7 2.84447 0.00004 0.00002 0.00001 0.00003 2.84451 R8 2.66244 0.00000 0.00000 0.00004 0.00003 2.66247 R9 2.81650 -0.00008 -0.00001 0.00002 0.00001 2.81651 R10 2.63291 0.00002 0.00001 0.00000 0.00001 2.63292 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09964 -0.00001 0.00000 -0.00001 0.00000 2.09963 R14 2.10125 -0.00001 0.00001 -0.00002 -0.00001 2.10124 R15 2.09414 -0.00001 -0.00003 -0.00002 -0.00005 2.09409 R16 3.44492 -0.00003 0.00003 -0.00001 0.00003 3.44495 R17 2.09671 0.00002 0.00000 0.00004 0.00004 2.09676 R18 3.18851 0.00003 0.00003 -0.00005 -0.00002 3.18849 R19 2.76655 -0.00001 -0.00003 0.00000 -0.00003 2.76652 A1 2.08944 0.00001 0.00000 0.00001 0.00001 2.08945 A2 2.09728 0.00000 0.00000 0.00002 0.00002 2.09729 A3 2.09646 -0.00001 0.00000 -0.00003 -0.00003 2.09644 A4 2.10886 -0.00003 0.00000 -0.00002 -0.00002 2.10884 A5 2.08582 0.00001 0.00000 0.00000 0.00000 2.08582 A6 2.08850 0.00002 0.00000 0.00002 0.00002 2.08852 A7 2.08624 0.00001 0.00000 0.00001 0.00001 2.08625 A8 2.03653 0.00011 0.00001 -0.00002 -0.00001 2.03652 A9 2.16006 -0.00012 0.00000 0.00001 0.00000 2.16006 A10 2.08045 0.00006 0.00001 0.00000 0.00000 2.08045 A11 2.14550 -0.00026 -0.00006 0.00000 -0.00007 2.14544 A12 2.05705 0.00020 0.00006 0.00001 0.00006 2.05712 A13 2.10869 -0.00005 0.00000 -0.00001 -0.00001 2.10868 A14 2.08777 0.00002 0.00000 -0.00001 -0.00001 2.08776 A15 2.08672 0.00003 0.00000 0.00002 0.00002 2.08675 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A17 2.09483 0.00000 0.00000 -0.00003 -0.00002 2.09481 A18 2.09566 0.00000 0.00000 0.00002 0.00001 2.09567 A19 1.95180 0.00002 -0.00003 0.00003 0.00000 1.95180 A20 1.92873 0.00001 -0.00002 0.00003 0.00001 1.92874 A21 1.90890 0.00000 0.00001 0.00004 0.00005 1.90896 A22 1.93644 0.00011 0.00005 0.00001 0.00006 1.93650 A23 1.98413 -0.00027 -0.00013 0.00007 -0.00006 1.98407 A24 1.91358 0.00004 0.00005 -0.00007 -0.00002 1.91356 A25 1.89555 0.00008 0.00007 0.00000 0.00007 1.89561 A26 1.85350 -0.00003 0.00002 0.00000 0.00002 1.85352 A27 1.87513 0.00008 -0.00006 -0.00001 -0.00007 1.87507 A28 1.69654 -0.00012 -0.00008 0.00003 -0.00005 1.69649 A29 1.87764 0.00000 0.00004 0.00000 0.00005 1.87769 A30 1.91648 -0.00001 0.00006 -0.00005 0.00002 1.91649 D1 -0.00344 0.00000 0.00004 -0.00002 0.00002 -0.00342 D2 3.13596 0.00000 0.00001 -0.00003 -0.00002 3.13595 D3 3.14082 0.00000 0.00003 0.00001 0.00004 3.14086 D4 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D5 0.00181 0.00000 -0.00001 0.00005 0.00004 0.00185 D6 -3.13768 0.00000 0.00002 0.00002 0.00004 -3.13764 D7 3.14074 0.00000 0.00000 0.00002 0.00002 3.14076 D8 0.00125 0.00000 0.00003 -0.00001 0.00002 0.00127 D9 0.00344 0.00000 -0.00005 -0.00005 -0.00010 0.00334 D10 3.11726 0.00000 0.00001 -0.00007 -0.00006 3.11719 D11 -3.13596 0.00000 -0.00003 -0.00004 -0.00007 -3.13603 D12 -0.02214 0.00000 0.00003 -0.00006 -0.00003 -0.02217 D13 -0.00181 0.00000 0.00004 0.00009 0.00013 -0.00168 D14 -3.12252 0.00000 0.00001 0.00003 0.00004 -3.12248 D15 -3.11355 0.00000 -0.00002 0.00011 0.00009 -3.11346 D16 0.04893 0.00000 -0.00005 0.00005 0.00000 0.04892 D17 0.91603 0.00001 0.00054 -0.00017 0.00037 0.91640 D18 -1.21495 -0.00001 0.00055 -0.00026 0.00029 -1.21466 D19 -2.25464 0.00002 0.00059 -0.00018 0.00041 -2.25423 D20 1.89757 0.00000 0.00061 -0.00028 0.00034 1.89791 D21 0.00023 0.00000 -0.00002 -0.00005 -0.00007 0.00016 D22 3.13878 0.00000 -0.00003 -0.00005 -0.00008 3.13869 D23 3.12200 -0.00001 0.00001 0.00000 0.00001 3.12201 D24 -0.02264 -0.00001 -0.00001 0.00000 0.00000 -0.02264 D25 -2.54750 0.00001 -0.00054 0.00017 -0.00036 -2.54786 D26 -0.40508 0.00001 -0.00050 0.00023 -0.00027 -0.40535 D27 1.69388 -0.00004 -0.00062 0.00021 -0.00041 1.69347 D28 0.61471 0.00002 -0.00056 0.00011 -0.00045 0.61426 D29 2.75713 0.00001 -0.00053 0.00017 -0.00036 2.75677 D30 -1.42709 -0.00004 -0.00065 0.00015 -0.00050 -1.42759 D31 -0.00022 0.00000 0.00000 -0.00002 -0.00001 -0.00023 D32 3.13926 0.00000 -0.00003 0.00002 -0.00001 3.13925 D33 -3.13877 0.00000 0.00002 -0.00002 0.00000 -3.13877 D34 0.00071 0.00000 -0.00001 0.00001 0.00000 0.00071 D35 0.79695 -0.00009 0.00047 -0.00025 0.00022 0.79717 D36 -1.18353 -0.00003 0.00042 -0.00021 0.00021 -1.18332 D37 2.96168 -0.00007 0.00050 -0.00019 0.00031 2.96199 D38 0.98120 -0.00001 0.00045 -0.00015 0.00030 0.98149 D39 -1.32358 -0.00002 0.00053 -0.00019 0.00033 -1.32324 D40 2.97913 0.00004 0.00048 -0.00016 0.00032 2.97945 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.916308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,18) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,17) 1.823 -DE/DX = 0.0 ! ! R17 R(11,19) 1.1095 -DE/DX = 0.0 ! ! R18 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R19 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7162 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1651 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8286 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5088 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6625 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5325 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6847 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 123.762 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 119.2009 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 122.9283 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 117.8605 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 120.8189 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6203 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0249 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0724 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8298 -DE/DX = 0.0 ! ! A20 A(3,10,18) 110.5083 -DE/DX = 0.0 ! ! A21 A(7,10,18) 109.3722 -DE/DX = 0.0 ! ! A22 A(4,11,14) 110.95 -DE/DX = 0.0001 ! ! A23 A(4,11,17) 113.682 -DE/DX = -0.0003 ! ! A24 A(4,11,19) 109.6401 -DE/DX = 0.0 ! ! A25 A(14,11,17) 108.6067 -DE/DX = 0.0001 ! ! A26 A(14,11,19) 106.1978 -DE/DX = 0.0 ! ! A27 A(17,11,19) 107.4373 -DE/DX = 0.0001 ! ! A28 A(11,17,15) 97.2046 -DE/DX = -0.0001 ! ! A29 A(11,17,16) 107.5811 -DE/DX = 0.0 ! ! A30 A(15,17,16) 109.806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1969 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6775 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9558 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1698 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1036 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7756 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.951 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0718 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.197 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6056 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6772 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2686 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1035 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9072 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.393 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8032 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4845 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -69.6115 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -129.1811 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 108.7229 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.013 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.8387 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.8773 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -1.297 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -145.9609 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -23.2095 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 97.0524 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 35.2202 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 157.9716 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -81.7665 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0125 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.8666 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.8383 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0408 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 45.6618 -DE/DX = -0.0001 ! ! D36 D(4,11,17,16) -67.8114 -DE/DX = 0.0 ! ! D37 D(14,11,17,15) 169.6917 -DE/DX = -0.0001 ! ! D38 D(14,11,17,16) 56.2184 -DE/DX = 0.0 ! ! D39 D(19,11,17,15) -75.8355 -DE/DX = 0.0 ! ! D40 D(19,11,17,16) 170.6913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987840 0.401511 -0.307392 2 6 0 -1.891574 1.261001 -0.271202 3 6 0 -0.624820 0.797045 0.126176 4 6 0 -0.462960 -0.550899 0.486978 5 6 0 -1.577142 -1.412208 0.445189 6 6 0 -2.828371 -0.942174 0.051860 7 1 0 0.244907 2.720612 0.662337 8 1 0 -3.963392 0.772204 -0.615924 9 1 0 -2.018409 2.305131 -0.556629 10 6 0 0.500043 1.796904 0.100051 11 6 0 0.838474 -1.117176 0.941917 12 1 0 -1.458857 -2.458897 0.720894 13 1 0 -3.680725 -1.618981 0.021897 14 1 0 0.952014 -2.167624 0.607681 15 8 0 1.694751 1.367259 0.752083 16 8 0 2.379149 -0.321913 -1.076162 17 16 0 2.287993 -0.167059 0.376763 18 1 0 0.760485 2.062984 -0.947696 19 1 0 0.867849 -1.140319 2.050819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393497 0.000000 3 C 2.434809 1.406353 0.000000 4 C 2.813029 2.428736 1.404753 0.000000 5 C 2.417855 2.785342 2.426826 1.408900 0.000000 6 C 1.399993 2.415769 2.808210 2.436718 1.393275 7 H 4.095028 2.750728 2.178073 3.351808 4.521860 8 H 1.088259 2.156430 3.420145 3.901285 3.404674 9 H 2.150741 1.089846 2.163940 3.415472 3.875173 10 C 3.778686 2.478881 1.505230 2.566957 3.838257 11 C 4.302077 3.818448 2.543798 1.490426 2.483744 12 H 3.402513 3.874163 3.413278 2.164944 1.088836 13 H 2.161228 3.403126 3.897001 3.422150 2.155689 14 H 4.791687 4.540253 3.392273 2.151864 2.644558 15 O 4.897123 3.730968 2.469274 2.899195 4.304057 16 O 5.469819 4.625219 3.423670 3.251680 4.376699 17 S 5.350304 4.464077 3.078436 2.779788 4.061323 18 H 4.149750 2.852058 2.162145 3.222963 4.413795 19 H 4.775431 4.332728 3.112185 2.136368 2.937678 6 7 8 9 10 6 C 0.000000 7 H 4.820137 0.000000 8 H 2.161781 4.810408 0.000000 9 H 3.401659 2.604055 2.477164 0.000000 10 C 4.310825 1.111079 4.635179 2.651815 0.000000 11 C 3.777378 3.893469 5.390227 4.703148 3.052071 12 H 2.150262 5.452848 4.301139 4.963983 4.725948 13 H 1.088794 5.886664 2.490880 4.300772 5.399371 14 H 4.012727 4.939417 5.856707 5.494048 4.022369 15 O 5.126639 1.985363 5.851505 4.047207 1.427258 16 O 5.364273 4.102966 6.452654 5.148766 3.066578 17 S 5.184934 3.548859 6.399020 5.052528 2.670297 18 H 4.786436 1.813974 4.908279 2.816704 1.111935 19 H 4.206797 4.150028 5.840390 5.196191 3.545146 11 12 13 14 15 11 C 0.000000 12 H 2.669606 0.000000 13 H 4.639117 2.476036 0.000000 14 H 1.108173 2.431039 4.701747 0.000000 15 O 2.634704 4.958396 6.192459 3.614957 0.000000 16 O 2.660595 4.746198 6.293663 2.877272 2.581509 17 S 1.822971 4.405659 6.153015 2.416697 1.687286 18 H 3.700018 5.306324 5.849899 4.511532 2.060615 19 H 1.109532 2.986789 5.003516 1.773439 2.942521 16 17 18 19 16 O 0.000000 17 S 1.463995 0.000000 18 H 2.885188 3.010077 0.000000 19 H 3.568169 2.401355 4.389051 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 -3.059460 0.528482 -0.272290 2 6 0 -1.917916 1.319730 -0.159871 3 6 0 -0.662745 0.741198 0.100271 4 6 0 -0.559061 -0.652298 0.244324 5 6 0 -1.718807 -1.443638 0.126978 6 6 0 -2.957996 -0.860458 -0.129004 7 1 0 0.330655 2.516415 0.878578 8 1 0 -4.025474 0.987624 -0.473074 9 1 0 -1.999929 2.400127 -0.277256 10 6 0 0.512333 1.679228 0.171041 11 6 0 0.727563 -1.342301 0.544096 12 1 0 -1.645862 -2.524664 0.234793 13 1 0 -3.846089 -1.483814 -0.219508 14 1 0 0.770510 -2.333003 0.049413 15 8 0 1.707935 1.098777 0.691308 16 8 0 2.224629 -0.319362 -1.402993 17 16 0 2.201722 -0.385709 0.059319 18 1 0 0.743463 2.090760 -0.835746 19 1 0 0.801186 -1.537078 1.633915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486425 0.7369666 0.6156370 ********************************************************************** 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 -- -1.16458 -1.10359 -1.06580 -1.00319 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59018 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10359 -1.06580 -1.00319 -0.98081 1 1 C 1S 0.02335 0.33004 -0.15137 -0.27936 0.21825 2 1PX 0.01521 0.11705 -0.02937 -0.05483 -0.04723 3 1PY -0.00478 -0.05079 0.03495 -0.03735 -0.14176 4 1PZ 0.00273 0.02395 -0.00790 -0.00546 0.00561 5 2 C 1S 0.04281 0.35054 -0.06842 -0.31492 -0.17507 6 1PX 0.02222 0.02265 0.05807 0.03068 -0.18250 7 1PY -0.01754 -0.12443 0.04706 0.02034 -0.03980 8 1PZ 0.00426 0.01581 0.00583 0.00340 -0.02528 9 3 C 1S 0.13480 0.37698 0.08400 -0.08720 -0.40038 10 1PX 0.04683 -0.08876 0.12518 0.08307 -0.03697 11 1PY -0.02770 -0.06023 0.06363 -0.18460 -0.07265 12 1PZ 0.00420 -0.00775 0.01763 0.03350 0.00505 13 4 C 1S 0.15957 0.36004 -0.04313 0.37759 -0.14121 14 1PX 0.05298 -0.10719 0.06754 0.08007 -0.09554 15 1PY 0.01736 0.05704 0.05010 -0.14391 -0.13093 16 1PZ -0.00121 -0.01815 0.01157 0.03332 -0.00316 17 5 C 1S 0.05642 0.33990 -0.14651 0.22403 0.23057 18 1PX 0.02785 -0.00078 0.02549 0.14492 -0.14623 19 1PY 0.02137 0.12818 -0.03647 -0.00812 0.01162 20 1PZ 0.00120 -0.01067 0.00839 0.02599 -0.02455 21 6 C 1S 0.02553 0.32917 -0.16874 -0.08289 0.39494 22 1PX 0.01646 0.10607 -0.03762 0.05669 0.02483 23 1PY 0.00578 0.07176 -0.02726 -0.10689 0.01221 24 1PZ 0.00192 0.01121 -0.00360 0.01931 0.00331 25 7 H 1S 0.04350 0.05947 0.13820 -0.08633 -0.11711 26 8 H 1S 0.00439 0.09410 -0.04934 -0.11145 0.08987 27 9 H 1S 0.01293 0.10547 -0.00930 -0.13639 -0.09340 28 10 C 1S 0.15970 0.14886 0.36711 -0.17349 -0.25611 29 1PX 0.05348 -0.05723 0.13870 0.00999 0.20524 30 1PY -0.07902 -0.04146 -0.08328 -0.02402 -0.00148 31 1PZ 0.00710 0.00309 0.06313 0.00167 0.04560 32 11 C 1S 0.22079 0.08677 -0.01484 0.45334 -0.10463 33 1PX 0.04332 -0.08732 -0.00319 -0.09113 0.03334 34 1PY 0.07358 0.02218 0.02653 0.01803 -0.02466 35 1PZ -0.04488 0.00090 0.02277 -0.00236 0.01043 36 12 H 1S 0.01988 0.09967 -0.04912 0.11599 0.09267 37 13 H 1S 0.00509 0.09404 -0.05572 -0.03066 0.16651 38 14 H 1S 0.08061 0.03205 -0.02505 0.19623 -0.03727 39 15 O 1S 0.31756 0.03092 0.63201 -0.07077 0.41995 40 1PX -0.04865 -0.05265 -0.17328 0.04226 0.06526 41 1PY -0.10247 0.02504 0.02504 -0.06974 -0.07061 42 1PZ -0.11079 0.00214 -0.09448 0.03232 -0.02650 43 16 O 1S 0.47694 -0.21003 -0.35817 -0.24800 -0.06456 44 1PX -0.03141 -0.00186 -0.00820 -0.01975 0.00555 45 1PY -0.00254 0.00490 0.03216 -0.01377 0.02038 46 1PZ 0.27577 -0.09663 -0.13303 -0.05796 -0.00458 47 17 S 1S 0.57493 -0.13888 -0.09901 0.05081 0.06386 48 1PX -0.13591 -0.02077 -0.06348 -0.10838 0.00650 49 1PY 0.07361 -0.00676 0.12816 -0.07533 0.11866 50 1PZ -0.20562 0.10460 0.20837 0.14428 0.06383 51 1D 0 0.05187 -0.02763 -0.05178 -0.03488 -0.00943 52 1D+1 -0.01467 0.00180 -0.00192 -0.00675 -0.00253 53 1D-1 0.00301 -0.00014 0.01003 0.00015 0.01585 54 1D+2 -0.00666 0.00363 -0.00978 0.00604 -0.01817 55 1D-2 -0.00049 -0.00047 -0.01509 0.01483 -0.01172 56 18 H 1S 0.06366 0.05320 0.13149 -0.08103 -0.11102 57 19 H 1S 0.07419 0.03834 0.00250 0.19827 -0.03810 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S -0.30395 0.20404 -0.19993 -0.18955 -0.19938 2 1PX -0.04543 -0.12796 -0.01359 0.14633 0.07445 3 1PY -0.14227 -0.12140 -0.18578 0.18247 -0.14806 4 1PZ 0.00550 -0.00977 0.01324 0.00669 0.03111 5 2 C 1S -0.30935 -0.14313 -0.11097 0.32576 0.10962 6 1PX 0.13415 -0.09446 0.22511 0.03823 0.24273 7 1PY 0.01749 0.04456 -0.01647 0.17714 0.00787 8 1PZ 0.01980 -0.02021 0.03310 -0.01076 0.05332 9 3 C 1S 0.03932 -0.16135 0.23349 -0.15102 0.17303 10 1PX 0.12424 0.18608 0.04460 -0.16050 -0.14676 11 1PY -0.01198 0.16724 0.06165 0.30385 0.07636 12 1PZ 0.02029 0.01274 -0.01567 -0.05692 0.00948 13 4 C 1S 0.09516 -0.20256 -0.15167 -0.24696 -0.13559 14 1PX -0.15674 0.17951 -0.01730 -0.10856 0.12449 15 1PY -0.02404 -0.10233 0.20914 -0.26031 0.11077 16 1PZ -0.02598 0.03985 -0.03575 0.00275 0.04649 17 5 C 1S 0.35179 -0.09067 -0.01119 0.33026 -0.15382 18 1PX -0.04404 -0.14607 -0.23188 -0.05518 -0.21925 19 1PY 0.00383 -0.06535 0.01932 -0.17905 -0.00437 20 1PZ -0.00778 -0.01800 -0.04314 0.00651 -0.02358 21 6 C 1S 0.15430 0.27745 0.24152 -0.07831 0.20994 22 1PX 0.10784 -0.12866 -0.00818 0.17042 -0.08503 23 1PY -0.17452 0.04811 -0.11568 -0.22934 -0.11944 24 1PZ 0.03357 -0.02526 0.00832 0.04837 0.00196 25 7 H 1S 0.12795 0.19478 -0.03870 0.07553 -0.08697 26 8 H 1S -0.14866 0.12896 -0.12960 -0.11676 -0.17517 27 9 H 1S -0.13636 -0.03096 -0.07227 0.25043 0.03925 28 10 C 1S 0.26726 0.36157 0.00278 0.05393 -0.19461 29 1PX 0.02469 -0.00766 -0.20672 -0.02032 -0.03688 30 1PY 0.02919 0.09681 -0.06648 0.12563 -0.10100 31 1PZ 0.01279 -0.00905 -0.09348 -0.02364 0.12217 32 11 C 1S -0.26764 0.31438 -0.13765 0.06771 0.23356 33 1PX -0.10362 0.08409 0.19903 0.10280 0.03268 34 1PY -0.01933 -0.06454 0.11159 -0.13229 -0.14135 35 1PZ -0.02038 0.02011 -0.01185 0.01814 0.11094 36 12 H 1S 0.15436 -0.00736 -0.02920 0.25347 -0.07625 37 13 H 1S 0.07445 0.17057 0.15002 -0.04168 0.18230 38 14 H 1S -0.10373 0.16860 -0.11286 0.10001 0.15514 39 15 O 1S -0.05558 -0.26160 -0.17265 0.02040 0.22706 40 1PX -0.13414 -0.17678 0.12976 0.05775 0.00507 41 1PY 0.18879 0.14534 -0.27959 -0.01302 0.07405 42 1PZ -0.02179 -0.01927 -0.03760 -0.00464 0.16478 43 16 O 1S 0.29067 -0.06047 -0.34086 -0.09740 0.30251 44 1PX 0.02054 -0.02327 -0.01830 0.00441 0.00848 45 1PY 0.00572 -0.03953 0.01442 -0.01008 -0.03455 46 1PZ 0.00462 -0.00238 0.09485 0.03716 -0.17970 47 17 S 1S -0.23110 0.01716 0.36664 0.12657 -0.27006 48 1PX 0.10931 -0.07922 -0.05863 0.00424 -0.01584 49 1PY 0.00999 -0.18424 0.05600 -0.02314 -0.07827 50 1PZ -0.17819 0.00193 0.13374 0.03990 0.01469 51 1D 0 0.03623 -0.00858 -0.02632 -0.00559 0.00675 52 1D+1 0.01159 -0.00265 -0.00682 -0.00200 -0.00784 53 1D-1 -0.01081 -0.02525 0.01419 0.00082 0.00017 54 1D+2 0.00790 0.02107 -0.01239 -0.00873 0.00270 55 1D-2 -0.01017 0.02356 -0.00514 0.00659 0.01473 56 18 H 1S 0.11735 0.17856 0.01141 0.06192 -0.18254 57 19 H 1S -0.13196 0.16040 -0.07203 0.05885 0.19168 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59018 -0.58772 -0.57237 1 1 C 1S -0.05381 0.01544 0.08244 0.14407 -0.08704 2 1PX 0.27356 0.04982 -0.25858 0.05968 0.13659 3 1PY -0.09293 -0.24804 -0.06082 0.10845 0.02853 4 1PZ 0.05773 0.02032 0.00888 0.01678 0.07908 5 2 C 1S -0.01010 -0.07917 -0.10533 -0.12575 0.06176 6 1PX -0.00884 0.17098 0.15429 -0.14270 -0.17807 7 1PY -0.24566 -0.15301 -0.00255 -0.21837 0.17687 8 1PZ 0.03410 0.01522 0.11402 0.02120 0.04542 9 3 C 1S -0.06728 -0.03185 0.10518 0.07995 -0.18451 10 1PX -0.19627 -0.14077 -0.04736 0.17823 0.01988 11 1PY -0.12921 0.14338 0.14385 0.05223 -0.08511 12 1PZ 0.01029 -0.09701 0.15942 0.07055 0.18043 13 4 C 1S -0.07662 -0.01901 -0.00100 -0.19540 0.12560 14 1PX -0.18171 -0.12676 -0.15693 -0.07414 0.06239 15 1PY 0.09913 -0.17473 -0.06628 0.10979 0.01087 16 1PZ -0.04991 0.00058 0.07475 0.06747 0.22023 17 5 C 1S -0.03042 -0.06272 0.06249 0.15438 -0.05217 18 1PX -0.06119 0.15256 0.19215 -0.13907 -0.11583 19 1PY 0.23949 0.17700 -0.07171 -0.09956 0.23144 20 1PZ -0.03576 0.01030 0.08641 0.03104 0.07360 21 6 C 1S -0.03270 0.00288 -0.07404 -0.14149 0.09306 22 1PX 0.24331 0.02474 -0.11888 0.30340 0.07646 23 1PY 0.12543 0.26034 0.12046 0.07634 -0.06923 24 1PZ 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0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.10142 32 11 C 1S 0.00000 1.13369 33 1PX 0.00000 0.00000 1.11264 34 1PY 0.00000 0.00000 0.00000 1.16922 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.19143 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S 0.00000 0.85440 38 14 H 1S 0.00000 0.00000 0.80712 39 15 O 1S 0.00000 0.00000 0.00000 1.86815 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47858 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52043 42 1PZ 0.00000 1.70511 43 16 O 1S 0.00000 0.00000 1.88525 44 1PX 0.00000 0.00000 0.00000 1.77380 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70566 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.32687 47 17 S 1S 0.00000 1.83091 48 1PX 0.00000 0.00000 1.04368 49 1PY 0.00000 0.00000 0.00000 0.76784 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78724 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08239 52 1D+1 0.00000 0.10891 53 1D-1 0.00000 0.00000 0.10137 54 1D+2 0.00000 0.00000 0.00000 0.02251 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03921 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85290 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.04548 3 1PY 0.99289 4 1PZ 1.01526 5 2 C 1S 1.10517 6 1PX 0.97016 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10258 10 1PX 0.97857 11 1PY 0.98098 12 1PZ 1.03072 13 4 C 1S 1.07824 14 1PX 0.91971 15 1PY 0.93783 16 1PZ 0.96115 17 5 C 1S 1.10919 18 1PX 0.98328 19 1PY 1.07184 20 1PZ 1.03692 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00157 24 1PZ 0.98388 25 7 H 1S 0.84479 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09747 29 1PX 0.82934 30 1PY 0.99120 31 1PZ 1.10142 32 11 C 1S 1.13369 33 1PX 1.11264 34 1PY 1.16922 35 1PZ 1.19143 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80712 39 15 O 1S 1.86815 40 1PX 1.47858 41 1PY 1.52043 42 1PZ 1.70511 43 16 O 1S 1.88525 44 1PX 1.77380 45 1PY 1.70566 46 1PZ 1.32687 47 17 S 1S 1.83091 48 1PX 1.04368 49 1PY 0.76784 50 1PZ 0.78724 51 1D 0 0.08239 52 1D+1 0.10891 53 1D-1 0.10137 54 1D+2 0.02251 55 1D-2 0.03921 56 18 H 1S 0.85290 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158010 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896932 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201228 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119036 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.844785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019419 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807120 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572269 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691584 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852902 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805161 Mulliken charges: 1 1 C -0.158010 2 C -0.142147 3 C -0.092848 4 C 0.103068 5 C -0.201228 6 C -0.119036 7 H 0.155215 8 H 0.149183 9 H 0.147640 10 C -0.019419 11 C -0.606979 12 H 0.152071 13 H 0.145599 14 H 0.192880 15 O -0.572269 16 O -0.691584 17 S 1.215928 18 H 0.147098 19 H 0.194839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008828 2 C 0.005493 3 C -0.092848 4 C 0.103068 5 C -0.049156 6 C 0.026563 10 C 0.282893 11 C -0.219260 15 O -0.572269 16 O -0.691584 17 S 1.215928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9225 Z= 2.6674 Tot= 3.1694 N-N= 3.431229226647D+02 E-N=-6.145766142404D+02 KE=-3.440780772245D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164579 -0.938717 2 O -1.103588 -1.089013 3 O -1.065798 -0.917305 4 O -1.003186 -0.996266 5 O -0.980808 -0.942757 6 O -0.920406 -0.884454 7 O -0.861084 -0.837756 8 O -0.810160 -0.726928 9 O -0.785182 -0.775393 10 O -0.706025 -0.673629 11 O -0.649435 -0.581853 12 O -0.616397 -0.549596 13 O -0.590182 -0.545544 14 O -0.587720 -0.554559 15 O -0.572374 -0.572030 16 O -0.545482 -0.494900 17 O -0.535328 -0.463291 18 O -0.526534 -0.505376 19 O -0.515145 -0.451768 20 O -0.487809 -0.437009 21 O -0.474609 -0.430519 22 O -0.468031 -0.415021 23 O -0.450890 -0.407725 24 O -0.445695 -0.378227 25 O -0.409662 -0.292049 26 O -0.396684 -0.290059 27 O -0.359024 -0.392921 28 O -0.348019 -0.387015 29 O -0.328880 -0.272222 30 V 0.004049 -0.286029 31 V 0.005494 -0.279946 32 V 0.010270 -0.112247 33 V 0.026762 -0.144414 34 V 0.049461 -0.127064 35 V 0.090079 -0.244025 36 V 0.111601 -0.130428 37 V 0.123299 -0.211541 38 V 0.137217 -0.203379 39 V 0.161655 -0.226174 40 V 0.170551 -0.208487 41 V 0.174432 -0.172428 42 V 0.178263 -0.222993 43 V 0.180088 -0.226366 44 V 0.185544 -0.201738 45 V 0.192954 -0.249434 46 V 0.200424 -0.249345 47 V 0.202213 -0.237145 48 V 0.206770 -0.196532 49 V 0.209259 -0.238075 50 V 0.210873 -0.180428 51 V 0.216954 -0.144594 52 V 0.220322 -0.229984 53 V 0.222540 -0.228574 54 V 0.226301 -0.190814 55 V 0.228761 -0.122966 56 V 0.233997 -0.106281 57 V 0.266772 -0.032235 Total kinetic energy from orbitals=-3.440780772245D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|FD915|13-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.9878403593,0.4015108483,-0.307 3920168|C,-1.8915735315,1.2610010024,-0.2712015093|C,-0.6248200785,0.7 970454007,0.126176123|C,-0.4629599326,-0.5508994568,0.4869779255|C,-1. 5771418815,-1.4122078538,0.4451888774|C,-2.8283713631,-0.942173673,0.0 518604175|H,0.2449066061,2.7206121213,0.6623369674|H,-3.9633921901,0.7 72203797,-0.6159242931|H,-2.0184089221,2.3051308528,-0.5566293104|C,0. 5000433369,1.7969041018,0.1000506502|C,0.8384742642,-1.117175776,0.941 9171677|H,-1.4588565982,-2.4588973696,0.7208935348|H,-3.6807252543,-1. 6189808989,0.0218969647|H,0.952013596,-2.16762415,0.6076813576|O,1.694 7506511,1.3672594749,0.7520832493|O,2.3791490002,-0.3219129386,-1.0761 624815|S,2.2879925836,-0.1670591273,0.3767633049|H,0.7604849455,2.0629 837287,-0.9476955194|H,0.8678488874,-1.140319344,2.0508190105||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=7.782e-009|RMSF=1.615e- 005|Dipole=-0.600208,-0.2297674,1.068547|PG=C01 [X(C8H8O2S1)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:28:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9878403593,0.4015108483,-0.3073920168 C,0,-1.8915735315,1.2610010024,-0.2712015093 C,0,-0.6248200785,0.7970454007,0.126176123 C,0,-0.4629599326,-0.5508994568,0.4869779255 C,0,-1.5771418815,-1.4122078538,0.4451888774 C,0,-2.8283713631,-0.942173673,0.0518604175 H,0,0.2449066061,2.7206121213,0.6623369674 H,0,-3.9633921901,0.772203797,-0.6159242931 H,0,-2.0184089221,2.3051308528,-0.5566293104 C,0,0.5000433369,1.7969041018,0.1000506502 C,0,0.8384742642,-1.117175776,0.9419171677 H,0,-1.4588565982,-2.4588973696,0.7208935348 H,0,-3.6807252543,-1.6189808989,0.0218969647 H,0,0.952013596,-2.16762415,0.6076813576 O,0,1.6947506511,1.3672594749,0.7520832493 O,0,2.3791490002,-0.3219129386,-1.0761624815 S,0,2.2879925836,-0.1670591273,0.3767633049 H,0,0.7604849455,2.0629837287,-0.9476955194 H,0,0.8678488874,-1.140319344,2.0508190105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.1119 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.823 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.1095 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7162 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1651 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1185 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8286 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5088 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6625 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5325 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6847 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.762 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2009 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9283 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8605 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8189 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6203 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5605 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9026 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0249 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0724 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.8298 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 110.5083 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 109.3722 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 110.95 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 113.682 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 109.6401 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 108.6067 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 106.1978 calculate D2E/DX2 analytically ! ! A27 A(17,11,19) 107.4373 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 97.2046 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 107.5811 calculate D2E/DX2 analytically ! ! A30 A(15,17,16) 109.806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1969 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6775 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9558 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1698 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1036 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7756 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.951 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0718 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.197 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6056 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6772 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2686 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1035 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.9072 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.393 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8032 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 52.4845 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -69.6115 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -129.1811 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 108.7229 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.013 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.8387 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 178.8773 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -1.297 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -145.9609 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -23.2095 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 97.0524 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 35.2202 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 157.9716 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -81.7665 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0125 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.8666 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.8383 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0408 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 45.6618 calculate D2E/DX2 analytically ! ! D36 D(4,11,17,16) -67.8114 calculate D2E/DX2 analytically ! ! D37 D(14,11,17,15) 169.6917 calculate D2E/DX2 analytically ! ! D38 D(14,11,17,16) 56.2184 calculate D2E/DX2 analytically ! ! D39 D(19,11,17,15) -75.8355 calculate D2E/DX2 analytically ! ! D40 D(19,11,17,16) 170.6913 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987840 0.401511 -0.307392 2 6 0 -1.891574 1.261001 -0.271202 3 6 0 -0.624820 0.797045 0.126176 4 6 0 -0.462960 -0.550899 0.486978 5 6 0 -1.577142 -1.412208 0.445189 6 6 0 -2.828371 -0.942174 0.051860 7 1 0 0.244907 2.720612 0.662337 8 1 0 -3.963392 0.772204 -0.615924 9 1 0 -2.018409 2.305131 -0.556629 10 6 0 0.500043 1.796904 0.100051 11 6 0 0.838474 -1.117176 0.941917 12 1 0 -1.458857 -2.458897 0.720894 13 1 0 -3.680725 -1.618981 0.021897 14 1 0 0.952014 -2.167624 0.607681 15 8 0 1.694751 1.367259 0.752083 16 8 0 2.379149 -0.321913 -1.076162 17 16 0 2.287993 -0.167059 0.376763 18 1 0 0.760485 2.062984 -0.947696 19 1 0 0.867849 -1.140319 2.050819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393497 0.000000 3 C 2.434809 1.406353 0.000000 4 C 2.813029 2.428736 1.404753 0.000000 5 C 2.417855 2.785342 2.426826 1.408900 0.000000 6 C 1.399993 2.415769 2.808210 2.436718 1.393275 7 H 4.095028 2.750728 2.178073 3.351808 4.521860 8 H 1.088259 2.156430 3.420145 3.901285 3.404674 9 H 2.150741 1.089846 2.163940 3.415472 3.875173 10 C 3.778686 2.478881 1.505230 2.566957 3.838257 11 C 4.302077 3.818448 2.543798 1.490426 2.483744 12 H 3.402513 3.874163 3.413278 2.164944 1.088836 13 H 2.161228 3.403126 3.897001 3.422150 2.155689 14 H 4.791687 4.540253 3.392273 2.151864 2.644558 15 O 4.897123 3.730968 2.469274 2.899195 4.304057 16 O 5.469819 4.625219 3.423670 3.251680 4.376699 17 S 5.350304 4.464077 3.078436 2.779788 4.061323 18 H 4.149750 2.852058 2.162145 3.222963 4.413795 19 H 4.775431 4.332728 3.112185 2.136368 2.937678 6 7 8 9 10 6 C 0.000000 7 H 4.820137 0.000000 8 H 2.161781 4.810408 0.000000 9 H 3.401659 2.604055 2.477164 0.000000 10 C 4.310825 1.111079 4.635179 2.651815 0.000000 11 C 3.777378 3.893469 5.390227 4.703148 3.052071 12 H 2.150262 5.452848 4.301139 4.963983 4.725948 13 H 1.088794 5.886664 2.490880 4.300772 5.399371 14 H 4.012727 4.939417 5.856707 5.494048 4.022369 15 O 5.126639 1.985363 5.851505 4.047207 1.427258 16 O 5.364273 4.102966 6.452654 5.148766 3.066578 17 S 5.184934 3.548859 6.399020 5.052528 2.670297 18 H 4.786436 1.813974 4.908279 2.816704 1.111935 19 H 4.206797 4.150028 5.840390 5.196191 3.545146 11 12 13 14 15 11 C 0.000000 12 H 2.669606 0.000000 13 H 4.639117 2.476036 0.000000 14 H 1.108173 2.431039 4.701747 0.000000 15 O 2.634704 4.958396 6.192459 3.614957 0.000000 16 O 2.660595 4.746198 6.293663 2.877272 2.581509 17 S 1.822971 4.405659 6.153015 2.416697 1.687286 18 H 3.700018 5.306324 5.849899 4.511532 2.060615 19 H 1.109532 2.986789 5.003516 1.773439 2.942521 16 17 18 19 16 O 0.000000 17 S 1.463995 0.000000 18 H 2.885188 3.010077 0.000000 19 H 3.568169 2.401355 4.389051 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 -3.059460 0.528482 -0.272290 2 6 0 -1.917916 1.319730 -0.159871 3 6 0 -0.662745 0.741198 0.100271 4 6 0 -0.559061 -0.652298 0.244324 5 6 0 -1.718807 -1.443638 0.126978 6 6 0 -2.957996 -0.860458 -0.129004 7 1 0 0.330655 2.516415 0.878578 8 1 0 -4.025474 0.987624 -0.473074 9 1 0 -1.999929 2.400127 -0.277256 10 6 0 0.512333 1.679228 0.171041 11 6 0 0.727563 -1.342301 0.544096 12 1 0 -1.645862 -2.524664 0.234793 13 1 0 -3.846089 -1.483814 -0.219508 14 1 0 0.770510 -2.333003 0.049413 15 8 0 1.707935 1.098777 0.691308 16 8 0 2.224629 -0.319362 -1.402993 17 16 0 2.201722 -0.385709 0.059319 18 1 0 0.743463 2.090760 -0.835746 19 1 0 0.801186 -1.537078 1.633915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486425 0.7369666 0.6156370 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.781542107601 0.998686435877 -0.514553185384 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 -3.624336181374 2.493927896122 -0.302112958115 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 -1.252406591219 1.400660421874 0.189485097481 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 -1.056471556746 -1.232664876484 0.461705308993 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 -3.248074174763 -2.728080304591 0.239953133458 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 -5.589801818851 -1.626030229108 -0.243782948115 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 0.624848290037 4.755334405231 1.660272299302 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 -7.607042776054 1.866338100513 -0.893979463135 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 -3.779318172359 4.535582636590 -0.523938578848 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 C10 Shell 10 SP 6 bf 28 - 31 0.968168679150 3.173281413054 0.323219995883 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 C11 Shell 11 SP 6 bf 32 - 35 1.374895566330 -2.536582151671 1.028193081615 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 36 - 36 -3.110227980841 -4.770924257953 0.443695210968 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 37 - 37 -7.268054210105 -2.804002998363 -0.414809213849 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 H14 Shell 14 S 6 bf 38 - 38 1.456052751878 -4.408737274807 0.093376223024 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 O15 Shell 15 SP 6 bf 39 - 42 3.227529726828 2.076387822081 1.306382744920 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 O16 Shell 16 SP 6 bf 43 - 46 4.203938798888 -0.603506307317 -2.651272717518 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 S17 Shell 17 SPD 6 bf 47 - 55 4.160652504907 -0.728883943711 0.112096184347 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 H18 Shell 18 S 6 bf 56 - 56 1.404941609209 3.950964639134 -1.579331879071 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 H19 Shell 19 S 6 bf 57 - 57 1.514021314445 -2.904655899522 3.087651077945 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 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 343.1229226647 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_product_attempt1_notfrozen_minimisation.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) = -0.780082509787E-01 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 0.9977 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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16458 -1.10359 -1.06580 -1.00319 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59018 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10359 -1.06580 -1.00319 -0.98081 1 1 C 1S 0.02335 0.33004 -0.15137 -0.27936 0.21825 2 1PX 0.01521 0.11705 -0.02937 -0.05483 -0.04723 3 1PY -0.00478 -0.05079 0.03495 -0.03735 -0.14176 4 1PZ 0.00273 0.02395 -0.00790 -0.00546 0.00561 5 2 C 1S 0.04281 0.35054 -0.06842 -0.31492 -0.17507 6 1PX 0.02222 0.02265 0.05807 0.03068 -0.18250 7 1PY -0.01754 -0.12443 0.04706 0.02034 -0.03980 8 1PZ 0.00426 0.01581 0.00583 0.00340 -0.02528 9 3 C 1S 0.13480 0.37698 0.08400 -0.08720 -0.40038 10 1PX 0.04683 -0.08876 0.12518 0.08307 -0.03697 11 1PY -0.02770 -0.06023 0.06363 -0.18460 -0.07265 12 1PZ 0.00420 -0.00775 0.01763 0.03350 0.00505 13 4 C 1S 0.15957 0.36004 -0.04313 0.37759 -0.14121 14 1PX 0.05298 -0.10719 0.06754 0.08007 -0.09554 15 1PY 0.01736 0.05704 0.05010 -0.14391 -0.13093 16 1PZ -0.00121 -0.01815 0.01157 0.03332 -0.00316 17 5 C 1S 0.05642 0.33990 -0.14651 0.22403 0.23057 18 1PX 0.02785 -0.00078 0.02549 0.14492 -0.14623 19 1PY 0.02137 0.12818 -0.03647 -0.00812 0.01162 20 1PZ 0.00120 -0.01067 0.00839 0.02599 -0.02455 21 6 C 1S 0.02553 0.32917 -0.16874 -0.08289 0.39494 22 1PX 0.01646 0.10607 -0.03762 0.05669 0.02483 23 1PY 0.00578 0.07176 -0.02726 -0.10689 0.01221 24 1PZ 0.00192 0.01121 -0.00360 0.01931 0.00331 25 7 H 1S 0.04350 0.05947 0.13820 -0.08633 -0.11711 26 8 H 1S 0.00439 0.09410 -0.04934 -0.11145 0.08987 27 9 H 1S 0.01293 0.10547 -0.00930 -0.13639 -0.09340 28 10 C 1S 0.15970 0.14886 0.36711 -0.17349 -0.25611 29 1PX 0.05348 -0.05723 0.13870 0.00999 0.20524 30 1PY -0.07902 -0.04146 -0.08328 -0.02402 -0.00148 31 1PZ 0.00710 0.00309 0.06313 0.00167 0.04560 32 11 C 1S 0.22079 0.08677 -0.01484 0.45334 -0.10463 33 1PX 0.04332 -0.08732 -0.00319 -0.09113 0.03334 34 1PY 0.07358 0.02218 0.02653 0.01803 -0.02466 35 1PZ -0.04488 0.00090 0.02277 -0.00236 0.01043 36 12 H 1S 0.01988 0.09967 -0.04912 0.11599 0.09267 37 13 H 1S 0.00509 0.09404 -0.05572 -0.03066 0.16651 38 14 H 1S 0.08061 0.03205 -0.02505 0.19623 -0.03727 39 15 O 1S 0.31756 0.03092 0.63201 -0.07077 0.41995 40 1PX -0.04865 -0.05265 -0.17328 0.04226 0.06526 41 1PY -0.10247 0.02504 0.02504 -0.06974 -0.07061 42 1PZ -0.11079 0.00214 -0.09448 0.03232 -0.02650 43 16 O 1S 0.47694 -0.21003 -0.35817 -0.24800 -0.06456 44 1PX -0.03141 -0.00186 -0.00820 -0.01975 0.00555 45 1PY -0.00254 0.00490 0.03216 -0.01377 0.02038 46 1PZ 0.27577 -0.09663 -0.13303 -0.05796 -0.00458 47 17 S 1S 0.57493 -0.13888 -0.09901 0.05081 0.06386 48 1PX -0.13591 -0.02077 -0.06348 -0.10838 0.00650 49 1PY 0.07361 -0.00676 0.12816 -0.07533 0.11866 50 1PZ -0.20562 0.10460 0.20837 0.14428 0.06383 51 1D 0 0.05187 -0.02763 -0.05178 -0.03488 -0.00943 52 1D+1 -0.01467 0.00180 -0.00192 -0.00675 -0.00253 53 1D-1 0.00301 -0.00014 0.01003 0.00015 0.01585 54 1D+2 -0.00666 0.00363 -0.00978 0.00604 -0.01817 55 1D-2 -0.00049 -0.00047 -0.01509 0.01483 -0.01172 56 18 H 1S 0.06366 0.05320 0.13149 -0.08103 -0.11102 57 19 H 1S 0.07419 0.03834 0.00250 0.19827 -0.03810 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S -0.30395 0.20404 -0.19993 -0.18955 -0.19938 2 1PX -0.04543 -0.12796 -0.01359 0.14633 0.07445 3 1PY -0.14227 -0.12140 -0.18578 0.18247 -0.14806 4 1PZ 0.00550 -0.00977 0.01324 0.00669 0.03111 5 2 C 1S -0.30935 -0.14313 -0.11097 0.32576 0.10962 6 1PX 0.13415 -0.09446 0.22511 0.03823 0.24273 7 1PY 0.01749 0.04456 -0.01647 0.17714 0.00787 8 1PZ 0.01980 -0.02021 0.03310 -0.01076 0.05332 9 3 C 1S 0.03932 -0.16135 0.23349 -0.15102 0.17303 10 1PX 0.12424 0.18608 0.04460 -0.16050 -0.14676 11 1PY -0.01198 0.16724 0.06165 0.30385 0.07636 12 1PZ 0.02029 0.01274 -0.01567 -0.05692 0.00948 13 4 C 1S 0.09516 -0.20256 -0.15167 -0.24696 -0.13559 14 1PX -0.15674 0.17951 -0.01730 -0.10856 0.12449 15 1PY -0.02404 -0.10233 0.20914 -0.26031 0.11077 16 1PZ -0.02598 0.03985 -0.03575 0.00275 0.04649 17 5 C 1S 0.35179 -0.09067 -0.01119 0.33026 -0.15382 18 1PX -0.04404 -0.14607 -0.23188 -0.05518 -0.21925 19 1PY 0.00383 -0.06535 0.01932 -0.17905 -0.00437 20 1PZ -0.00778 -0.01800 -0.04314 0.00651 -0.02358 21 6 C 1S 0.15430 0.27745 0.24152 -0.07831 0.20994 22 1PX 0.10784 -0.12866 -0.00818 0.17042 -0.08503 23 1PY -0.17452 0.04811 -0.11568 -0.22934 -0.11944 24 1PZ 0.03357 -0.02526 0.00832 0.04837 0.00196 25 7 H 1S 0.12795 0.19478 -0.03870 0.07553 -0.08697 26 8 H 1S -0.14866 0.12896 -0.12960 -0.11676 -0.17517 27 9 H 1S -0.13636 -0.03096 -0.07227 0.25043 0.03925 28 10 C 1S 0.26726 0.36157 0.00278 0.05393 -0.19461 29 1PX 0.02469 -0.00766 -0.20672 -0.02032 -0.03688 30 1PY 0.02919 0.09681 -0.06648 0.12563 -0.10100 31 1PZ 0.01279 -0.00905 -0.09348 -0.02364 0.12217 32 11 C 1S -0.26764 0.31438 -0.13765 0.06771 0.23356 33 1PX -0.10362 0.08409 0.19903 0.10280 0.03268 34 1PY -0.01933 -0.06454 0.11159 -0.13229 -0.14135 35 1PZ -0.02038 0.02011 -0.01185 0.01814 0.11094 36 12 H 1S 0.15436 -0.00736 -0.02920 0.25347 -0.07625 37 13 H 1S 0.07445 0.17057 0.15002 -0.04168 0.18230 38 14 H 1S -0.10373 0.16860 -0.11286 0.10001 0.15514 39 15 O 1S -0.05558 -0.26160 -0.17265 0.02040 0.22706 40 1PX -0.13414 -0.17678 0.12976 0.05775 0.00507 41 1PY 0.18879 0.14534 -0.27959 -0.01302 0.07405 42 1PZ -0.02179 -0.01927 -0.03760 -0.00464 0.16478 43 16 O 1S 0.29067 -0.06047 -0.34086 -0.09740 0.30251 44 1PX 0.02054 -0.02327 -0.01830 0.00441 0.00848 45 1PY 0.00572 -0.03953 0.01442 -0.01008 -0.03455 46 1PZ 0.00462 -0.00238 0.09485 0.03716 -0.17970 47 17 S 1S -0.23110 0.01716 0.36664 0.12657 -0.27006 48 1PX 0.10931 -0.07922 -0.05863 0.00424 -0.01584 49 1PY 0.00999 -0.18424 0.05600 -0.02314 -0.07827 50 1PZ -0.17819 0.00193 0.13374 0.03990 0.01469 51 1D 0 0.03623 -0.00858 -0.02632 -0.00559 0.00675 52 1D+1 0.01159 -0.00265 -0.00682 -0.00200 -0.00784 53 1D-1 -0.01081 -0.02525 0.01419 0.00082 0.00017 54 1D+2 0.00790 0.02107 -0.01239 -0.00873 0.00270 55 1D-2 -0.01017 0.02356 -0.00514 0.00659 0.01473 56 18 H 1S 0.11735 0.17856 0.01141 0.06192 -0.18254 57 19 H 1S -0.13196 0.16040 -0.07203 0.05885 0.19168 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59018 -0.58772 -0.57237 1 1 C 1S -0.05381 0.01544 0.08244 0.14407 -0.08704 2 1PX 0.27356 0.04982 -0.25858 0.05968 0.13659 3 1PY -0.09293 -0.24804 -0.06082 0.10845 0.02853 4 1PZ 0.05773 0.02032 0.00888 0.01678 0.07908 5 2 C 1S -0.01010 -0.07917 -0.10533 -0.12575 0.06176 6 1PX -0.00884 0.17098 0.15429 -0.14270 -0.17807 7 1PY -0.24566 -0.15301 -0.00255 -0.21837 0.17687 8 1PZ 0.03410 0.01522 0.11402 0.02120 0.04542 9 3 C 1S -0.06728 -0.03185 0.10518 0.07995 -0.18451 10 1PX -0.19627 -0.14077 -0.04736 0.17823 0.01988 11 1PY -0.12921 0.14338 0.14385 0.05223 -0.08511 12 1PZ 0.01029 -0.09701 0.15942 0.07055 0.18043 13 4 C 1S -0.07662 -0.01901 -0.00100 -0.19540 0.12560 14 1PX -0.18171 -0.12676 -0.15693 -0.07414 0.06239 15 1PY 0.09913 -0.17473 -0.06628 0.10979 0.01087 16 1PZ -0.04991 0.00058 0.07475 0.06747 0.22023 17 5 C 1S -0.03042 -0.06272 0.06249 0.15438 -0.05217 18 1PX -0.06119 0.15256 0.19215 -0.13907 -0.11583 19 1PY 0.23949 0.17700 -0.07171 -0.09956 0.23144 20 1PZ -0.03576 0.01030 0.08641 0.03104 0.07360 21 6 C 1S -0.03270 0.00288 -0.07404 -0.14149 0.09306 22 1PX 0.24331 0.02474 -0.11888 0.30340 0.07646 23 1PY 0.12543 0.26034 0.12046 0.07634 -0.06923 24 1PZ 0.02826 -0.02177 0.00238 0.06601 0.08575 25 7 H 1S 0.08583 0.06801 0.26518 -0.05066 0.23579 26 8 H 1S -0.21482 -0.09389 0.17988 0.06700 -0.13188 27 9 H 1S -0.16357 -0.14489 -0.06885 -0.21068 0.16616 28 10 C 1S 0.00090 0.08957 0.00264 0.06092 0.05584 29 1PX 0.22521 -0.08783 -0.26025 -0.14887 -0.02633 30 1PY 0.10783 0.25414 0.12594 -0.19219 0.25226 31 1PZ 0.15290 -0.26894 0.39513 0.01199 0.15423 32 11 C 1S 0.02314 0.06456 -0.06717 0.01809 0.00310 33 1PX 0.26117 -0.07558 0.04984 0.19592 -0.11363 34 1PY -0.07675 -0.21658 -0.06327 -0.01908 0.32559 35 1PZ -0.03147 0.11439 0.04870 0.26725 0.34254 36 12 H 1S -0.17133 -0.13555 0.09618 0.14241 -0.19538 37 13 H 1S -0.19256 -0.11048 -0.01884 -0.27633 0.02809 38 14 H 1S 0.06520 0.11502 -0.00406 -0.04913 -0.30580 39 15 O 1S -0.01347 0.06312 0.13112 -0.05609 -0.05270 40 1PX -0.19497 0.38361 0.07865 -0.09898 0.06320 41 1PY 0.28474 -0.10590 0.01645 -0.24662 -0.06101 42 1PZ 0.03836 -0.08481 0.38568 0.03521 0.09950 43 16 O 1S -0.16614 0.08476 -0.05942 0.22288 0.06279 44 1PX -0.00808 0.07149 0.10973 -0.02925 0.05325 45 1PY -0.13159 0.12240 -0.10583 0.04069 0.08439 46 1PZ 0.13833 -0.07704 0.11291 -0.25322 -0.04321 47 17 S 1S 0.13962 -0.03110 0.13655 -0.06155 0.05877 48 1PX -0.01719 0.12633 0.14304 -0.09216 0.02803 49 1PY -0.27240 0.21301 -0.10559 0.03553 0.09381 50 1PZ -0.05148 0.05888 0.02824 0.16316 0.09605 51 1D 0 0.01173 -0.01150 0.04000 -0.02427 0.01037 52 1D+1 0.00086 -0.00124 -0.01260 -0.01686 -0.02014 53 1D-1 -0.02498 0.01154 0.01900 0.00521 -0.00943 54 1D+2 0.02427 -0.04087 0.00846 -0.00944 0.01162 55 1D-2 0.02973 -0.00831 0.01014 -0.01166 -0.00461 56 18 H 1S -0.03589 0.25312 -0.23991 -0.04623 -0.00190 57 19 H 1S 0.01092 0.12469 0.01022 0.19542 0.18376 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 1 1 C 1S 0.01134 0.00300 -0.05743 -0.00886 -0.03672 2 1PX -0.10693 -0.09913 -0.33919 -0.05892 -0.01278 3 1PY 0.15491 0.26065 -0.00878 -0.11304 0.18087 4 1PZ 0.00670 -0.09734 -0.06901 0.00678 0.16814 5 2 C 1S -0.00312 -0.05617 -0.03448 0.05023 0.01214 6 1PX 0.03158 -0.10455 0.10402 0.21065 -0.09310 7 1PY -0.12989 -0.03880 0.39673 -0.11540 -0.08555 8 1PZ 0.05440 -0.08731 -0.04734 0.04485 0.20513 9 3 C 1S 0.11159 0.03521 -0.01082 -0.04480 -0.01698 10 1PX -0.12690 -0.00136 0.05443 -0.31110 -0.12117 11 1PY -0.15322 -0.27679 -0.01582 0.01551 -0.08997 12 1PZ 0.04621 -0.08450 -0.03127 -0.05760 0.21244 13 4 C 1S -0.02535 0.04761 0.02965 0.00664 0.00638 14 1PX -0.07637 -0.00610 -0.36416 -0.08647 -0.18948 15 1PY 0.19420 0.26562 0.01718 -0.07989 0.05580 16 1PZ 0.14645 -0.15154 -0.04925 0.02770 0.05457 17 5 C 1S -0.00386 0.00896 0.05985 0.02167 -0.04175 18 1PX -0.02824 -0.13737 0.10250 0.23813 0.04734 19 1PY -0.18034 -0.01842 0.37319 -0.18001 0.09676 20 1PZ 0.11590 -0.10397 -0.01159 0.07995 0.12134 21 6 C 1S -0.05471 -0.03961 0.01138 -0.04073 -0.00539 22 1PX -0.15708 0.03238 0.04985 -0.26221 -0.17588 23 1PY -0.15760 -0.25593 0.00790 0.07449 -0.17780 24 1PZ 0.04931 -0.03154 0.00452 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0.00000 41 42 43 44 45 41 1PY 1.52043 42 1PZ 0.00000 1.70511 43 16 O 1S 0.00000 0.00000 1.88525 44 1PX 0.00000 0.00000 0.00000 1.77380 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70566 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.32687 47 17 S 1S 0.00000 1.83091 48 1PX 0.00000 0.00000 1.04368 49 1PY 0.00000 0.00000 0.00000 0.76784 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78724 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08239 52 1D+1 0.00000 0.10891 53 1D-1 0.00000 0.00000 0.10137 54 1D+2 0.00000 0.00000 0.00000 0.02251 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03921 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85290 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.04548 3 1PY 0.99289 4 1PZ 1.01526 5 2 C 1S 1.10517 6 1PX 0.97016 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10258 10 1PX 0.97857 11 1PY 0.98098 12 1PZ 1.03072 13 4 C 1S 1.07824 14 1PX 0.91971 15 1PY 0.93783 16 1PZ 0.96115 17 5 C 1S 1.10919 18 1PX 0.98328 19 1PY 1.07184 20 1PZ 1.03692 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00157 24 1PZ 0.98388 25 7 H 1S 0.84479 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09747 29 1PX 0.82934 30 1PY 0.99120 31 1PZ 1.10142 32 11 C 1S 1.13369 33 1PX 1.11264 34 1PY 1.16922 35 1PZ 1.19143 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80712 39 15 O 1S 1.86815 40 1PX 1.47858 41 1PY 1.52043 42 1PZ 1.70511 43 16 O 1S 1.88525 44 1PX 1.77380 45 1PY 1.70566 46 1PZ 1.32687 47 17 S 1S 1.83091 48 1PX 1.04368 49 1PY 0.76784 50 1PZ 0.78724 51 1D 0 0.08239 52 1D+1 0.10891 53 1D-1 0.10137 54 1D+2 0.02251 55 1D-2 0.03921 56 18 H 1S 0.85290 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896932 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201228 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119036 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.844785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019419 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807120 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572269 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691584 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852902 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805161 Mulliken charges: 1 1 C -0.158011 2 C -0.142147 3 C -0.092848 4 C 0.103068 5 C -0.201228 6 C -0.119036 7 H 0.155215 8 H 0.149183 9 H 0.147640 10 C -0.019419 11 C -0.606979 12 H 0.152071 13 H 0.145599 14 H 0.192880 15 O -0.572269 16 O -0.691584 17 S 1.215928 18 H 0.147098 19 H 0.194839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008828 2 C 0.005493 3 C -0.092848 4 C 0.103068 5 C -0.049156 6 C 0.026563 10 C 0.282893 11 C -0.219260 15 O -0.572269 16 O -0.691584 17 S 1.215928 APT charges: 1 1 C -0.241846 2 C -0.124408 3 C -0.109801 4 C 0.192388 5 C -0.242702 6 C -0.133456 7 H 0.131717 8 H 0.188375 9 H 0.170477 10 C 0.083892 11 C -0.813792 12 H 0.178502 13 H 0.180705 14 H 0.217857 15 O -0.781196 16 O -0.775152 17 S 1.564289 18 H 0.113372 19 H 0.200791 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053470 2 C 0.046069 3 C -0.109801 4 C 0.192388 5 C -0.064200 6 C 0.047249 10 C 0.328980 11 C -0.395144 15 O -0.781196 16 O -0.775152 17 S 1.564289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9225 Z= 2.6674 Tot= 3.1694 N-N= 3.431229226647D+02 E-N=-6.145766142104D+02 KE=-3.440780772305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164579 -0.938717 2 O -1.103588 -1.089013 3 O -1.065798 -0.917305 4 O -1.003186 -0.996266 5 O -0.980808 -0.942757 6 O -0.920406 -0.884454 7 O -0.861084 -0.837756 8 O -0.810160 -0.726928 9 O -0.785182 -0.775393 10 O -0.706025 -0.673629 11 O -0.649435 -0.581853 12 O -0.616397 -0.549596 13 O -0.590182 -0.545544 14 O -0.587720 -0.554559 15 O -0.572374 -0.572030 16 O -0.545482 -0.494900 17 O -0.535328 -0.463291 18 O -0.526534 -0.505376 19 O -0.515145 -0.451768 20 O -0.487809 -0.437009 21 O -0.474609 -0.430519 22 O -0.468031 -0.415021 23 O -0.450890 -0.407725 24 O -0.445695 -0.378227 25 O -0.409662 -0.292049 26 O -0.396684 -0.290059 27 O -0.359024 -0.392921 28 O -0.348019 -0.387015 29 O -0.328880 -0.272222 30 V 0.004049 -0.286029 31 V 0.005494 -0.279946 32 V 0.010270 -0.112247 33 V 0.026762 -0.144414 34 V 0.049461 -0.127064 35 V 0.090079 -0.244025 36 V 0.111601 -0.130428 37 V 0.123299 -0.211541 38 V 0.137217 -0.203379 39 V 0.161655 -0.226174 40 V 0.170551 -0.208487 41 V 0.174432 -0.172428 42 V 0.178263 -0.222993 43 V 0.180088 -0.226366 44 V 0.185544 -0.201738 45 V 0.192954 -0.249434 46 V 0.200424 -0.249345 47 V 0.202213 -0.237145 48 V 0.206770 -0.196532 49 V 0.209259 -0.238075 50 V 0.210873 -0.180428 51 V 0.216954 -0.144594 52 V 0.220322 -0.229984 53 V 0.222540 -0.228574 54 V 0.226301 -0.190814 55 V 0.228761 -0.122966 56 V 0.233997 -0.106281 57 V 0.266772 -0.032235 Total kinetic energy from orbitals=-3.440780772305D+01 Exact polarizability: 119.835 0.597 102.528 1.178 -0.677 50.098 Approx polarizability: 87.918 -0.838 93.851 2.999 -0.608 44.299 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 --- -1.5126 -0.3164 -0.0985 0.1525 1.2833 1.9763 Low frequencies --- 28.1207 97.2508 141.4137 Diagonal vibrational polarizability: 182.9427730 48.5180415 58.2255468 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 -- 28.1175 97.2508 141.4137 Red. masses -- 4.1195 5.3560 2.9723 Frc consts -- 0.0019 0.0298 0.0350 IR Inten -- 5.7060 9.0459 11.4109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 2 6 -0.04 0.01 0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 3 6 -0.02 -0.01 -0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 4 6 -0.03 -0.01 -0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 5 6 -0.05 0.01 0.02 0.04 -0.01 -0.22 -0.04 0.02 0.11 6 6 -0.07 0.03 0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 7 1 -0.01 0.11 -0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 8 1 -0.07 0.04 0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 -0.03 0.01 0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 10 6 0.00 -0.04 -0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 11 6 -0.02 -0.06 -0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 12 1 -0.06 0.01 0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 13 1 -0.09 0.04 0.22 0.05 -0.05 -0.29 -0.05 0.01 0.14 14 1 -0.01 0.05 -0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 15 8 -0.08 -0.01 0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 16 8 0.25 0.06 0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 17 16 0.03 0.00 0.08 0.01 0.02 0.03 0.01 0.02 -0.03 18 1 0.09 -0.24 -0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 19 1 -0.07 -0.31 -0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 4 5 6 A A A Frequencies -- 225.4737 254.8765 294.4103 Red. masses -- 3.1020 3.3808 7.3358 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3585 3.3147 19.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 2 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 3 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 4 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 5 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 6 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 7 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 8 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 9 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 10 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 11 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 12 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 13 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 14 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 15 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 16 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 17 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 18 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 19 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 7 8 9 A A A Frequencies -- 338.9749 393.0061 410.0906 Red. masses -- 5.8812 9.0020 2.4859 Frc consts -- 0.3982 0.8192 0.2463 IR Inten -- 20.3450 26.3125 12.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 0.20 0.05 0.11 -0.03 0.00 0.03 2 6 0.11 -0.02 0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 3 6 0.01 -0.21 0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 4 6 -0.03 -0.22 0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 5 6 -0.15 -0.05 -0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 6 6 -0.09 0.14 -0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 7 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 8 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 9 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 10 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 11 6 0.10 0.00 0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 12 1 -0.32 -0.06 -0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 13 1 -0.16 0.24 -0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 14 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 15 8 -0.09 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 16 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 17 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 18 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 19 1 0.18 0.19 0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 10 11 12 A A A Frequencies -- 437.0549 454.7931 568.7239 Red. masses -- 6.2540 2.7003 6.2546 Frc consts -- 0.7039 0.3291 1.1919 IR Inten -- 21.7287 1.4299 1.5819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 0.25 0.03 0.08 2 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 0.04 0.29 -0.06 3 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 -0.14 -0.01 0.03 4 6 0.14 -0.02 0.12 -0.06 0.02 0.13 -0.18 0.00 -0.05 5 6 0.08 0.10 0.03 -0.06 0.01 0.08 0.03 -0.31 0.07 6 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 0.22 -0.02 0.00 7 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 -0.02 -0.15 0.03 8 1 -0.15 0.09 0.24 -0.10 0.04 0.56 0.14 -0.14 0.14 9 1 0.05 0.07 -0.12 0.00 -0.06 -0.23 0.06 0.26 -0.17 10 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 -0.08 -0.16 0.02 11 6 0.16 -0.11 0.05 -0.03 0.03 0.00 -0.10 0.21 -0.10 12 1 -0.02 0.09 0.02 -0.04 0.02 0.19 0.05 -0.28 0.11 13 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 0.09 0.17 -0.13 14 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 -0.06 0.21 -0.12 15 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 -0.01 -0.06 -0.06 16 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 -0.03 0.00 0.03 17 16 0.16 -0.06 0.04 0.00 0.02 -0.01 0.01 0.01 0.03 18 1 -0.28 0.24 0.08 0.14 0.09 0.07 -0.14 -0.18 -0.01 19 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 -0.16 0.22 -0.09 13 14 15 A A A Frequencies -- 613.9288 639.1640 663.1728 Red. masses -- 6.2171 3.4201 5.8221 Frc consts -- 1.3806 0.8232 1.5086 IR Inten -- 36.0391 26.2539 68.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 0.02 0.01 0.00 0.08 0.05 0.02 -0.05 2 6 0.18 -0.07 0.07 0.05 -0.05 -0.07 -0.02 0.07 0.05 3 6 0.17 0.06 0.02 0.00 0.02 0.22 -0.01 -0.04 -0.19 4 6 -0.14 0.03 0.09 0.03 -0.03 -0.19 -0.08 0.00 0.19 5 6 -0.15 -0.04 -0.05 -0.03 0.01 0.08 -0.02 -0.10 -0.06 6 6 -0.20 -0.12 0.01 -0.02 -0.01 -0.08 0.02 0.00 0.06 7 1 0.13 0.07 0.18 0.00 0.32 -0.19 -0.46 0.01 -0.02 8 1 0.30 0.09 -0.10 0.01 0.06 0.20 0.04 -0.04 -0.13 9 1 0.07 -0.08 0.04 0.10 -0.07 -0.39 -0.05 0.09 0.32 10 6 0.03 0.24 -0.07 -0.06 0.12 0.04 -0.08 0.08 -0.03 11 6 -0.08 0.08 -0.01 0.03 0.00 -0.10 -0.01 0.03 0.02 12 1 -0.02 -0.05 -0.24 -0.09 0.04 0.36 0.01 -0.12 -0.34 13 1 -0.28 0.02 -0.01 0.00 -0.01 -0.22 -0.05 0.09 0.12 14 1 -0.12 0.12 -0.07 0.06 -0.15 0.23 -0.17 0.10 -0.20 15 8 -0.21 -0.17 -0.10 -0.07 0.14 0.04 -0.03 0.32 0.17 16 8 -0.05 0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.05 17 16 0.13 0.02 0.02 0.05 -0.10 -0.01 0.09 -0.18 -0.05 18 1 0.03 0.48 0.05 -0.19 -0.14 -0.10 -0.03 0.23 0.06 19 1 -0.05 0.07 -0.02 -0.11 0.34 0.00 0.13 -0.21 -0.04 16 17 18 A A A Frequencies -- 746.9478 792.7547 828.0925 Red. masses -- 4.9301 1.2671 4.6021 Frc consts -- 1.6206 0.4692 1.8594 IR Inten -- 22.7609 47.8385 13.0815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 2 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 3 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 4 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 5 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 6 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 7 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 8 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 9 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 10 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 11 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 12 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 13 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 14 1 0.22 0.32 -0.16 -0.01 -0.15 0.17 -0.02 0.04 -0.07 15 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 16 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 17 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 20 21 A A A Frequencies -- 854.8385 873.4850 897.5031 Red. masses -- 1.9680 2.7173 1.4065 Frc consts -- 0.8473 1.2215 0.6675 IR Inten -- 41.2925 16.5978 10.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 -0.03 2 6 0.02 -0.10 0.05 -0.06 0.15 0.02 0.02 -0.01 -0.09 3 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 4 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 0.01 -0.01 -0.05 5 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 -0.02 -0.01 0.09 6 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 -0.02 0.01 0.06 7 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 0.11 0.19 -0.12 8 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 -0.03 0.02 0.18 9 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 -0.09 0.05 0.53 10 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 0.06 11 6 -0.10 0.10 0.15 0.22 0.03 0.11 0.02 0.02 0.05 12 1 0.00 0.02 0.20 -0.19 -0.07 0.25 0.06 -0.06 -0.51 13 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 0.05 -0.02 -0.43 14 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 0.12 0.10 -0.11 15 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.02 16 8 0.02 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 17 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.04 0.00 0.00 0.12 0.08 0.01 -0.03 -0.19 -0.05 19 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 -0.12 -0.18 0.02 22 23 24 A A A Frequencies -- 943.8474 971.1624 984.4231 Red. masses -- 1.6088 1.7345 1.7162 Frc consts -- 0.8444 0.9639 0.9799 IR Inten -- 2.2837 8.7260 0.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 2 6 -0.02 0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 0.01 0.08 -0.02 0.01 0.12 0.01 0.00 -0.06 4 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 0.01 0.10 0.01 -0.01 -0.09 0.01 -0.01 -0.07 6 6 0.00 -0.01 -0.04 -0.02 0.00 0.10 -0.02 0.01 0.13 7 1 -0.12 -0.29 0.22 -0.10 -0.33 0.25 0.03 0.12 -0.09 8 1 -0.09 0.03 0.50 -0.02 -0.02 0.01 -0.09 0.06 0.58 9 1 0.03 -0.01 -0.29 -0.08 0.05 0.43 0.08 -0.05 -0.43 10 6 0.04 -0.03 -0.11 0.05 -0.04 -0.13 -0.02 0.01 0.05 11 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.04 -0.47 -0.06 0.04 0.41 -0.04 0.02 0.25 13 1 -0.04 0.01 0.19 0.08 -0.05 -0.47 0.09 -0.04 -0.52 14 1 0.15 0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 15 8 0.00 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.35 0.08 0.01 0.38 0.08 0.01 -0.14 -0.03 19 1 -0.17 -0.10 0.02 0.04 0.01 0.00 0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1057.9882 1070.2582 1092.8470 Red. masses -- 2.3404 5.3088 1.7068 Frc consts -- 1.5435 3.5828 1.2010 IR Inten -- 95.2756 124.5812 39.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.01 -0.04 -0.19 0.01 0.00 0.05 0.00 2 6 -0.07 -0.01 -0.01 0.17 0.00 0.03 -0.05 0.02 -0.01 3 6 0.05 -0.05 0.03 -0.12 0.16 -0.02 0.04 -0.05 0.00 4 6 0.06 0.07 -0.09 -0.11 -0.17 -0.03 0.02 0.04 0.07 5 6 -0.08 -0.04 0.02 0.17 0.05 0.03 -0.04 0.00 -0.03 6 6 0.02 -0.07 0.00 -0.05 0.18 -0.02 0.01 -0.05 0.01 7 1 -0.06 -0.01 -0.01 0.09 -0.04 0.03 -0.07 0.04 -0.05 8 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 9 1 0.15 0.01 -0.01 -0.40 -0.05 -0.06 0.13 0.04 0.03 10 6 0.02 0.00 0.00 0.06 -0.08 0.02 0.01 0.01 0.01 11 6 0.00 0.01 0.06 -0.06 0.00 0.03 0.01 -0.01 -0.03 12 1 0.13 -0.04 -0.10 -0.38 0.00 -0.10 0.16 0.03 0.10 13 1 -0.12 0.14 -0.03 0.27 -0.29 0.07 -0.05 0.03 0.00 14 1 -0.58 0.05 -0.08 0.17 0.09 -0.13 0.59 0.01 0.02 15 8 -0.01 0.00 0.00 -0.06 0.05 -0.02 0.00 0.00 0.00 16 8 -0.01 -0.01 0.19 -0.01 -0.01 0.27 0.00 0.00 0.13 17 16 0.00 0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 -0.03 0.01 -0.01 0.06 0.06 0.06 0.02 -0.01 0.00 19 1 0.66 -0.13 -0.05 0.14 -0.10 -0.02 -0.71 0.06 0.04 28 29 30 A A A Frequencies -- 1114.2804 1151.4803 1155.3992 Red. masses -- 5.7918 1.2198 1.3543 Frc consts -- 4.2369 0.9529 1.0652 IR Inten -- 37.1609 4.8471 4.1167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 2 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 3 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 4 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 5 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 6 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 7 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.15 0.01 -0.04 8 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 9 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 10 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 11 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 12 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 13 1 -0.08 0.05 -0.02 0.18 -0.29 0.06 0.17 -0.40 0.06 14 1 0.03 -0.10 0.12 0.01 0.04 -0.07 0.02 0.00 -0.01 15 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 19 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.4793 1204.4172 1235.0094 Red. masses -- 1.3673 1.1580 1.1518 Frc consts -- 1.0886 0.9897 1.0350 IR Inten -- 22.1077 39.4284 44.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 2 6 -0.01 -0.07 0.01 0.00 0.01 0.00 -0.05 0.01 -0.01 3 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 0.06 0.01 0.01 5 6 0.02 -0.06 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 7 1 0.29 -0.07 0.13 0.03 -0.01 0.02 0.01 0.05 -0.07 8 1 0.24 0.48 -0.01 0.07 0.15 0.00 0.19 0.39 0.00 9 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 -0.28 -0.01 -0.04 10 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 0.02 -0.01 0.01 11 6 0.03 -0.02 0.00 0.07 0.07 -0.04 0.04 -0.04 0.02 12 1 0.27 -0.03 0.05 -0.27 -0.04 -0.02 -0.35 -0.05 -0.05 13 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 0.14 -0.21 0.04 14 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 -0.27 0.16 -0.39 15 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 18 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 -0.04 0.08 0.03 19 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 -0.24 0.42 0.12 34 35 36 A A A Frequencies -- 1242.7206 1245.3378 1275.8226 Red. masses -- 1.1663 1.2194 1.4353 Frc consts -- 1.0612 1.1142 1.3765 IR Inten -- 19.1529 4.0803 45.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.05 0.01 -0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 0.03 0.01 3 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 0.07 0.04 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 -0.05 -0.01 -0.01 5 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.01 -0.03 0.00 6 6 0.03 0.00 0.01 -0.03 0.01 -0.01 -0.05 0.04 -0.01 7 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 -0.41 0.01 -0.14 8 1 0.04 0.08 0.00 -0.03 -0.06 0.00 -0.22 -0.35 0.00 9 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 -0.20 0.01 -0.04 10 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.10 -0.02 0.02 12 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 13 1 0.24 -0.32 0.07 -0.21 0.28 -0.06 0.02 -0.06 0.01 14 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 -0.35 0.03 -0.12 15 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 -0.48 0.03 -0.10 19 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 -0.24 0.11 0.05 37 38 39 A A A Frequencies -- 1282.1517 1304.2955 1347.8153 Red. masses -- 2.0790 1.3125 4.2160 Frc consts -- 2.0137 1.3156 4.5125 IR Inten -- 32.9990 16.4849 1.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 2 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 3 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 4 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 5 6 -0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 7 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 8 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 9 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 10 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 11 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 12 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 13 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 14 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 15 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 19 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8858 1535.3853 1645.1344 Red. masses -- 4.6890 4.9092 10.3994 Frc consts -- 6.0341 6.8186 16.5830 IR Inten -- 18.5020 35.5196 0.9515 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 0.01 -0.04 0.22 -0.03 0.26 0.40 0.01 2 6 0.06 -0.17 0.03 0.20 -0.04 0.04 -0.34 -0.19 -0.04 3 6 -0.26 0.05 -0.05 -0.17 -0.19 -0.01 0.11 0.32 -0.01 4 6 0.24 0.11 0.03 -0.23 0.16 -0.05 -0.17 -0.44 0.01 5 6 -0.01 -0.18 0.02 0.20 0.08 0.03 0.26 0.13 0.03 6 6 -0.20 0.12 -0.04 0.00 -0.23 0.02 -0.08 -0.20 0.01 7 1 -0.07 0.02 -0.05 0.11 0.05 -0.02 -0.12 -0.04 0.03 8 1 -0.17 -0.52 0.02 -0.18 -0.15 -0.02 -0.02 -0.14 0.01 9 1 -0.09 -0.15 0.00 -0.48 -0.09 -0.07 0.18 -0.07 0.03 10 6 0.07 0.01 0.01 0.04 0.05 0.00 -0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 0.07 -0.05 0.02 0.00 0.03 0.00 12 1 0.05 -0.14 0.02 -0.49 0.01 -0.08 -0.02 0.04 -0.01 13 1 0.22 -0.47 0.08 -0.21 0.14 -0.05 -0.07 -0.06 -0.01 14 1 0.12 0.00 0.00 0.09 -0.02 0.03 -0.20 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.04 0.01 0.08 0.06 0.04 -0.08 -0.05 -0.06 19 1 0.03 0.04 0.00 0.07 -0.03 -0.01 -0.07 -0.01 0.00 43 44 45 A A A Frequencies -- 1647.6948 2647.9321 2663.5657 Red. masses -- 10.6745 1.0840 1.0861 Frc consts -- 17.0746 4.4782 4.5399 IR Inten -- 16.7263 51.2363 102.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 0.02 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 8 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 11 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.01 0.02 0.17 0.34 -0.73 0.00 0.00 0.01 19 1 0.06 -0.02 -0.03 0.00 0.00 0.01 0.06 -0.16 0.71 46 47 48 A A A Frequencies -- 2711.5875 2732.1423 2747.7597 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6095 4.7578 IR Inten -- 65.5767 102.8867 26.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.21 0.09 9 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.35 -0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 14 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.4880 2757.7680 2767.3031 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0260 205.8368 130.7056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 2 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 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 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 8 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 9 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 13 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 14 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.944852448.877782931.50236 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02610 Z -0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14864 0.73697 0.61564 Zero-point vibrational energy 355784.1 (Joules/Mol) 85.03444 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.45 139.92 203.46 324.41 366.71 (Kelvin) 423.59 487.71 565.45 590.03 628.82 654.35 818.27 883.31 919.61 954.16 1074.69 1140.60 1191.44 1229.92 1256.75 1291.31 1357.98 1397.28 1416.36 1522.21 1539.86 1572.36 1603.20 1656.72 1662.36 1672.55 1732.89 1776.90 1788.00 1791.76 1835.62 1844.73 1876.59 1939.20 2126.35 2209.07 2366.98 2370.66 3809.78 3832.27 3901.36 3930.94 3953.41 3960.21 3967.81 3981.53 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.878 Vibration 1 0.593 1.984 5.958 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136397D-45 -45.865196 -105.608517 Total V=0 0.292016D+17 16.465406 37.912999 Vib (Bot) 0.181255D-59 -59.741711 -137.560372 Vib (Bot) 1 0.736431D+01 0.867132 1.996646 Vib (Bot) 2 0.211140D+01 0.324570 0.747351 Vib (Bot) 3 0.143733D+01 0.157556 0.362786 Vib (Bot) 4 0.875246D+00 -0.057870 -0.133250 Vib (Bot) 5 0.763967D+00 -0.116926 -0.269231 Vib (Bot) 6 0.647976D+00 -0.188441 -0.433902 Vib (Bot) 7 0.548139D+00 -0.261110 -0.601227 Vib (Bot) 8 0.455830D+00 -0.341197 -0.785635 Vib (Bot) 9 0.431393D+00 -0.365127 -0.840736 Vib (Bot) 10 0.396462D+00 -0.401798 -0.925175 Vib (Bot) 11 0.375596D+00 -0.425279 -0.979241 Vib (Bot) 12 0.270956D+00 -0.567101 -1.305798 Vib (Bot) 13 0.239730D+00 -0.620278 -1.428244 Vib (V=0) 0.388054D+03 2.588892 5.961144 Vib (V=0) 1 0.788127D+01 0.896596 2.064488 Vib (V=0) 2 0.266979D+01 0.426478 0.982001 Vib (V=0) 3 0.202181D+01 0.305741 0.703994 Vib (V=0) 4 0.150800D+01 0.178400 0.410782 Vib (V=0) 5 0.141304D+01 0.150155 0.345745 Vib (V=0) 6 0.131846D+01 0.120066 0.276463 Vib (V=0) 7 0.124193D+01 0.094096 0.216664 Vib (V=0) 8 0.117660D+01 0.070627 0.162625 Vib (V=0) 9 0.116038D+01 0.064600 0.148746 Vib (V=0) 10 0.113811D+01 0.056184 0.129367 Vib (V=0) 11 0.112536D+01 0.051291 0.118101 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105450D+01 0.023047 0.053067 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879023D+06 5.944000 13.686567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005047 0.000009300 -0.000004696 2 6 -0.000014848 0.000024501 -0.000003752 3 6 0.000028418 -0.000018925 0.000005975 4 6 -0.000001813 -0.000000200 0.000013358 5 6 -0.000009601 -0.000012005 -0.000000680 6 6 -0.000001878 -0.000009731 0.000002798 7 1 0.000015068 -0.000012069 0.000006382 8 1 -0.000003445 -0.000002011 -0.000000345 9 1 -0.000001585 -0.000002202 0.000000400 10 6 0.000056105 -0.000009146 0.000012840 11 6 0.000012744 -0.000011606 -0.000027287 12 1 0.000002382 -0.000000671 -0.000000682 13 1 -0.000003960 -0.000000099 -0.000001824 14 1 -0.000001790 0.000008482 0.000005197 15 8 -0.000068820 0.000019072 -0.000037838 16 8 0.000000368 0.000004239 0.000009659 17 16 -0.000007273 0.000012112 -0.000001536 18 1 0.000004654 -0.000003553 0.000006893 19 1 0.000000320 0.000004512 0.000015138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068820 RMS 0.000016154 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 0.000269473 RMS 0.000058429 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00045 0.00461 0.01146 0.01202 0.01280 Eigenvalues --- 0.01941 0.02193 0.02476 0.02704 0.02789 Eigenvalues --- 0.02997 0.03652 0.03867 0.05549 0.07313 Eigenvalues --- 0.07581 0.08247 0.09061 0.10920 0.11171 Eigenvalues --- 0.11227 0.13053 0.13892 0.14546 0.15212 Eigenvalues --- 0.15744 0.16668 0.17325 0.19779 0.21271 Eigenvalues --- 0.23098 0.24355 0.24746 0.25265 0.25644 Eigenvalues --- 0.26390 0.26509 0.27632 0.28136 0.28409 Eigenvalues --- 0.37186 0.39914 0.48154 0.48610 0.52611 Eigenvalues --- 0.53023 0.53982 0.65912 0.69324 1.21998 Eigenvalues --- 13.83483 Angle between quadratic step and forces= 87.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032536 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00003 0.00000 -0.00001 -0.00001 2.63332 R2 2.64560 0.00004 0.00000 0.00005 0.00005 2.64565 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65762 0.00002 0.00000 0.00007 0.00007 2.65769 R5 2.05951 0.00000 0.00000 -0.00002 -0.00002 2.05949 R6 2.65460 -0.00007 0.00000 -0.00002 -0.00002 2.65458 R7 2.84447 0.00004 0.00000 0.00003 0.00003 2.84451 R8 2.66244 0.00000 0.00000 0.00004 0.00004 2.66248 R9 2.81650 -0.00008 0.00000 0.00002 0.00002 2.81652 R10 2.63291 0.00002 0.00000 -0.00001 -0.00001 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09964 -0.00001 0.00000 -0.00001 -0.00001 2.09963 R14 2.10125 -0.00001 0.00000 -0.00002 -0.00002 2.10124 R15 2.09414 -0.00001 0.00000 -0.00005 -0.00005 2.09409 R16 3.44492 -0.00003 0.00000 -0.00002 -0.00002 3.44490 R17 2.09671 0.00002 0.00000 0.00008 0.00008 2.09679 R18 3.18851 0.00003 0.00000 -0.00003 -0.00003 3.18848 R19 2.76655 -0.00001 0.00000 -0.00002 -0.00002 2.76654 A1 2.08944 0.00001 0.00000 0.00001 0.00001 2.08945 A2 2.09728 0.00000 0.00000 0.00004 0.00004 2.09731 A3 2.09646 -0.00001 0.00000 -0.00005 -0.00005 2.09642 A4 2.10886 -0.00003 0.00000 -0.00003 -0.00003 2.10883 A5 2.08582 0.00001 0.00000 0.00001 0.00001 2.08584 A6 2.08850 0.00002 0.00000 0.00001 0.00001 2.08852 A7 2.08624 0.00001 0.00000 0.00002 0.00002 2.08626 A8 2.03653 0.00011 0.00000 -0.00003 -0.00003 2.03650 A9 2.16006 -0.00012 0.00000 0.00001 0.00001 2.16006 A10 2.08045 0.00006 0.00000 0.00000 0.00000 2.08045 A11 2.14550 -0.00026 0.00000 -0.00002 -0.00002 2.14548 A12 2.05705 0.00020 0.00000 0.00002 0.00002 2.05708 A13 2.10869 -0.00005 0.00000 -0.00001 -0.00001 2.10868 A14 2.08777 0.00002 0.00000 -0.00003 -0.00003 2.08774 A15 2.08672 0.00003 0.00000 0.00004 0.00004 2.08676 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09483 0.00000 0.00000 -0.00004 -0.00004 2.09479 A18 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A19 1.95180 0.00002 0.00000 0.00003 0.00003 1.95183 A20 1.92873 0.00001 0.00000 0.00002 0.00002 1.92875 A21 1.90890 0.00000 0.00000 0.00006 0.00006 1.90897 A22 1.93644 0.00011 0.00000 0.00001 0.00001 1.93645 A23 1.98413 -0.00027 0.00000 0.00012 0.00012 1.98424 A24 1.91358 0.00004 0.00000 -0.00010 -0.00010 1.91348 A25 1.89555 0.00008 0.00000 0.00005 0.00005 1.89559 A26 1.85350 -0.00003 0.00000 0.00001 0.00001 1.85352 A27 1.87513 0.00008 0.00000 -0.00010 -0.00010 1.87503 A28 1.69654 -0.00012 0.00000 0.00005 0.00005 1.69659 A29 1.87764 0.00000 0.00000 0.00003 0.00003 1.87768 A30 1.91648 -0.00001 0.00000 -0.00009 -0.00009 1.91639 D1 -0.00344 0.00000 0.00000 0.00003 0.00003 -0.00340 D2 3.13596 0.00000 0.00000 -0.00001 -0.00001 3.13596 D3 3.14082 0.00000 0.00000 0.00003 0.00003 3.14086 D4 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00297 D5 0.00181 0.00000 0.00000 0.00005 0.00005 0.00185 D6 -3.13768 0.00000 0.00000 0.00006 0.00006 -3.13762 D7 3.14074 0.00000 0.00000 0.00005 0.00005 3.14078 D8 0.00125 0.00000 0.00000 0.00006 0.00006 0.00131 D9 0.00344 0.00000 0.00000 -0.00014 -0.00014 0.00330 D10 3.11726 0.00000 0.00000 -0.00012 -0.00012 3.11714 D11 -3.13596 0.00000 0.00000 -0.00010 -0.00010 -3.13606 D12 -0.02214 0.00000 0.00000 -0.00008 -0.00008 -0.02222 D13 -0.00181 0.00000 0.00000 0.00017 0.00017 -0.00164 D14 -3.12252 0.00000 0.00000 0.00012 0.00012 -3.12240 D15 -3.11355 0.00000 0.00000 0.00014 0.00014 -3.11340 D16 0.04893 0.00000 0.00000 0.00010 0.00010 0.04902 D17 0.91603 0.00001 0.00000 -0.00043 -0.00043 0.91560 D18 -1.21495 -0.00001 0.00000 -0.00055 -0.00055 -1.21550 D19 -2.25464 0.00002 0.00000 -0.00041 -0.00041 -2.25504 D20 1.89757 0.00000 0.00000 -0.00052 -0.00052 1.89705 D21 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00014 D22 3.13878 0.00000 0.00000 -0.00010 -0.00010 3.13867 D23 3.12200 -0.00001 0.00000 -0.00005 -0.00005 3.12195 D24 -0.02264 -0.00001 0.00000 -0.00006 -0.00006 -0.02270 D25 -2.54750 0.00001 0.00000 0.00027 0.00027 -2.54722 D26 -0.40508 0.00001 0.00000 0.00043 0.00043 -0.40465 D27 1.69388 -0.00004 0.00000 0.00031 0.00031 1.69419 D28 0.61471 0.00002 0.00000 0.00023 0.00023 0.61494 D29 2.75713 0.00001 0.00000 0.00038 0.00038 2.75751 D30 -1.42709 -0.00004 0.00000 0.00026 0.00026 -1.42683 D31 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D32 3.13926 0.00000 0.00000 -0.00003 -0.00003 3.13924 D33 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D34 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D35 0.79695 -0.00009 0.00000 -0.00045 -0.00045 0.79649 D36 -1.18353 -0.00003 0.00000 -0.00039 -0.00039 -1.18392 D37 2.96168 -0.00007 0.00000 -0.00032 -0.00032 2.96135 D38 0.98120 -0.00001 0.00000 -0.00026 -0.00026 0.98094 D39 -1.32358 -0.00002 0.00000 -0.00034 -0.00034 -1.32391 D40 2.97913 0.00004 0.00000 -0.00027 -0.00027 2.97886 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.988363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,18) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,17) 1.823 -DE/DX = 0.0 ! ! R17 R(11,19) 1.1095 -DE/DX = 0.0 ! ! R18 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R19 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7162 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1651 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8286 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5088 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6625 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5325 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6847 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 123.762 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 119.2009 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 122.9283 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 117.8605 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 120.8189 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6203 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0249 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0724 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8298 -DE/DX = 0.0 ! ! A20 A(3,10,18) 110.5083 -DE/DX = 0.0 ! ! A21 A(7,10,18) 109.3722 -DE/DX = 0.0 ! ! A22 A(4,11,14) 110.95 -DE/DX = 0.0001 ! ! A23 A(4,11,17) 113.682 -DE/DX = -0.0003 ! ! A24 A(4,11,19) 109.6401 -DE/DX = 0.0 ! ! A25 A(14,11,17) 108.6067 -DE/DX = 0.0001 ! ! A26 A(14,11,19) 106.1978 -DE/DX = 0.0 ! ! A27 A(17,11,19) 107.4373 -DE/DX = 0.0001 ! ! A28 A(11,17,15) 97.2046 -DE/DX = -0.0001 ! ! A29 A(11,17,16) 107.5811 -DE/DX = 0.0 ! ! A30 A(15,17,16) 109.806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1969 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6775 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9558 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1698 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1036 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7756 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.951 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0718 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.197 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6056 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6772 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2686 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1035 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9072 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.393 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8032 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4845 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -69.6115 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -129.1811 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 108.7229 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.013 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.8387 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.8773 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -1.297 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -145.9609 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -23.2095 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 97.0524 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 35.2202 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 157.9716 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -81.7665 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0125 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.8666 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.8383 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0408 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 45.6618 -DE/DX = -0.0001 ! ! D36 D(4,11,17,16) -67.8114 -DE/DX = 0.0 ! ! D37 D(14,11,17,15) 169.6917 -DE/DX = -0.0001 ! ! D38 D(14,11,17,16) 56.2184 -DE/DX = 0.0 ! ! D39 D(19,11,17,15) -75.8355 -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 Tue Mar 13 17:28:34 2018.