Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9776. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\pr oduct_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.67358 -2.18354 0.00026 C -3.30078 -2.18354 0.00026 C -2.57884 -0.95842 0.00026 C -3.29671 0.26545 0.00063 C -4.71813 0.23608 0.00079 C -5.38963 -0.9619 0.0005 H -0.60977 -1.88338 0.00002 H -5.23431 -3.12988 0.00018 H -2.73599 -3.12786 0.00004 C -1.15711 -0.92887 0. C -2.57396 1.49017 0.00075 H -5.26537 1.19053 0.00087 H -6.48927 -0.98827 0.0006 H -3.13842 2.43472 0.00101 S -0.48509 0.26835 0.00002 O -1.2011 1.49024 0.00048 O 1.16744 -0.23885 0.05037 H -2.1767 2.56358 0.04359 H -1.58149 -2.02201 -0.00865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.1003 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.1727 estimate D2E/DX2 ! ! R16 R(11,14) 1.1003 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.1454 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(15,17) 1.7293 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.6409 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 67.5932 estimate D2E/DX2 ! ! A22 A(7,10,15) 120.8623 estimate D2E/DX2 ! ! A23 A(7,10,19) 51.0498 estimate D2E/DX2 ! ! A24 A(4,11,14) 118.5913 estimate D2E/DX2 ! ! A25 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A26 A(14,11,16) 120.8596 estimate D2E/DX2 ! ! A27 A(14,11,18) 51.203 estimate D2E/DX2 ! ! A28 A(16,11,18) 69.7035 estimate D2E/DX2 ! ! A29 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A30 A(10,15,17) 102.2385 estimate D2E/DX2 ! ! A31 A(16,15,17) 137.4051 estimate D2E/DX2 ! ! A32 A(11,16,15) 120.3669 estimate D2E/DX2 ! ! A33 L(15,10,19,3,-1) 188.09 estimate D2E/DX2 ! ! A34 L(4,11,18,14,-1) 169.7944 estimate D2E/DX2 ! ! A35 L(15,10,19,3,-2) 179.5453 estimate D2E/DX2 ! ! A36 L(4,11,18,14,-2) 177.258 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0135 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 0.4552 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 179.9818 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -179.5495 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 179.9984 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(5,4,11,14) 0.0027 estimate D2E/DX2 ! ! D30 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D35 D(3,10,15,16) 0.0084 estimate D2E/DX2 ! ! D36 D(3,10,15,17) 178.28 estimate D2E/DX2 ! ! D37 D(7,10,15,16) -179.9773 estimate D2E/DX2 ! ! D38 D(7,10,15,17) -1.7057 estimate D2E/DX2 ! ! D39 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D40 D(14,11,16,15) -179.9941 estimate D2E/DX2 ! ! D41 D(18,11,16,15) 177.7251 estimate D2E/DX2 ! ! D42 D(10,15,16,11) -0.0078 estimate D2E/DX2 ! ! D43 D(17,15,16,11) -177.5117 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 109 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.673579 -2.183539 0.000263 2 6 0 -3.300778 -2.183539 0.000263 3 6 0 -2.578840 -0.958418 0.000263 4 6 0 -3.296710 0.265448 0.000633 5 6 0 -4.718126 0.236075 0.000787 6 6 0 -5.389631 -0.961900 0.000497 7 1 0 -0.609767 -1.883383 0.000020 8 1 0 -5.234310 -3.129885 0.000183 9 1 0 -2.735989 -3.127861 0.000035 10 6 0 -1.157113 -0.928875 0.000000 11 6 0 -2.573960 1.490174 0.000748 12 1 0 -5.265367 1.190531 0.000869 13 1 0 -6.489268 -0.988267 0.000599 14 1 0 -3.138416 2.434715 0.001008 15 16 0 -0.485087 0.268350 0.000016 16 8 0 -1.201099 1.490242 0.000475 17 8 0 1.167444 -0.238853 0.050372 18 1 0 -2.176703 2.563582 0.043589 19 1 0 -1.581489 -2.022013 -0.008653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.074882 2.707699 2.175502 3.440514 4.622847 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.866723 4.621107 3.438965 2.175035 2.707305 15 S 4.853373 3.733614 2.426677 2.811625 4.233162 16 O 5.055174 4.231468 2.809645 2.427284 3.733954 17 O 6.156448 4.873326 3.815091 4.492823 5.904908 18 H 5.363899 4.878583 3.545147 2.556888 3.446440 19 H 3.096319 1.726883 1.458089 2.859116 3.864912 6 7 8 9 10 6 C 0.000000 7 H 4.867877 0.000000 8 H 2.173542 4.789589 0.000000 9 H 3.425376 2.463645 2.498322 0.000000 10 C 4.232647 1.100306 4.633355 2.707100 0.000000 11 C 3.733721 3.903709 5.331267 4.620877 2.803436 12 H 2.156015 5.578849 4.320528 5.004624 4.622730 13 H 1.099953 5.947249 2.482226 4.320297 5.332486 14 H 4.074919 5.004002 5.946221 5.577114 3.903755 15 S 5.056488 2.155342 5.839788 4.074409 1.372941 16 O 4.853535 3.425058 6.132892 4.866494 2.419517 17 O 6.597007 2.421877 7.024459 4.856509 2.425330 18 H 4.770092 4.715154 6.462693 5.719022 3.638505 19 H 3.952957 0.981599 3.817140 1.598701 1.172655 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.100349 2.464125 4.790096 0.000000 15 S 2.419968 4.868418 6.134271 3.425389 0.000000 16 O 1.372861 4.075304 5.840183 2.155279 1.416225 17 O 4.121904 6.589889 7.693460 5.068612 1.729349 18 H 1.145361 3.380375 5.587100 0.971242 2.851588 19 H 3.649732 4.887892 5.015477 4.720862 2.539278 16 17 18 19 16 O 0.000000 17 O 2.932960 0.000000 18 H 1.451110 4.363142 0.000000 19 H 3.532805 3.277158 4.624358 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 -2.851106 -1.139214 0.003052 2 6 0 -1.540070 -1.546319 -0.002607 3 6 0 -0.487295 -0.590402 -0.004471 4 6 0 -0.809919 0.791292 -0.000033 5 6 0 -2.176093 1.184763 0.005953 6 6 0 -3.172655 0.239815 0.007345 7 1 0 1.118880 -2.057688 -0.013669 8 1 0 -3.667254 -1.876703 0.004425 9 1 0 -1.280738 -2.615649 -0.006019 10 6 0 0.879226 -0.983802 -0.010568 11 6 0 0.243515 1.746591 -0.001786 12 1 0 -2.415662 2.258567 0.009157 13 1 0 -4.230636 0.540732 0.011956 14 1 0 -0.015434 2.816031 0.001657 15 16 0 1.876062 -0.039725 -0.012236 16 8 0 1.554627 1.339533 -0.007718 17 8 0 3.304012 -1.014277 0.030848 18 1 0 0.941381 2.653815 0.040390 19 1 0 0.149734 -1.901898 -0.018463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4554092 0.7314183 0.5635811 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 344.9216983590 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) = 0.430478495857 A.U. after 24 cycles NFock= 23 Conv=0.92D-08 -V/T= 1.0125 ********************************************************************** 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 -- -1.25710 -1.17898 -1.09999 -1.02093 -1.00741 Alpha occ. eigenvalues -- -0.93216 -0.88659 -0.83643 -0.78215 -0.72536 Alpha occ. eigenvalues -- -0.68816 -0.66758 -0.62947 -0.58717 -0.57719 Alpha occ. eigenvalues -- -0.55493 -0.54528 -0.50444 -0.50152 -0.47624 Alpha occ. eigenvalues -- -0.46406 -0.45487 -0.45141 -0.38957 -0.37238 Alpha occ. eigenvalues -- -0.32454 -0.32303 -0.28150 -0.25302 Alpha virt. eigenvalues -- -0.01005 0.00963 0.03049 0.04092 0.06061 Alpha virt. eigenvalues -- 0.08775 0.09043 0.09682 0.12611 0.13168 Alpha virt. eigenvalues -- 0.14451 0.15003 0.15416 0.16533 0.17157 Alpha virt. eigenvalues -- 0.17817 0.18085 0.18458 0.18846 0.20273 Alpha virt. eigenvalues -- 0.21194 0.21938 0.22037 0.31135 0.31517 Alpha virt. eigenvalues -- 0.32247 0.34740 0.36106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226480 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.628870 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323409 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027239 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 S 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 O 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 0.676008 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875391 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.989821 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.735057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837263 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 S 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 O 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 0.860013 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.767497 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.341743 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.439002 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.968717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.593727 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.516706 Mulliken charges: 1 1 C -0.226480 2 C -0.164142 3 C -0.184079 4 C 0.371130 5 C -0.323409 6 C -0.027239 7 H 0.323992 8 H 0.155165 9 H 0.124609 10 C -0.989821 11 C -0.735057 12 H 0.162737 13 H 0.139987 14 H 0.232503 15 S 1.658257 16 O -0.439002 17 O -0.968717 18 H 0.406273 19 H 0.483294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071315 2 C -0.039533 3 C -0.184079 4 C 0.371130 5 C -0.160672 6 C 0.112748 10 C -0.182535 11 C -0.096281 15 S 1.658257 16 O -0.439002 17 O -0.968717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3160 Y= 1.5510 Z= -0.0727 Tot= 6.5041 N-N= 3.449216983590D+02 E-N=-6.168891217353D+02 KE=-3.454634733758D+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 -0.014824225 -0.007923712 -0.000014205 2 6 -0.016105230 -0.001736353 -0.000011488 3 6 -0.131926653 0.033489509 0.000224476 4 6 0.011739595 0.026965590 0.000548051 5 6 -0.005832924 0.008934559 -0.000088676 6 6 -0.005366400 -0.004988591 -0.000008093 7 1 0.076963814 -0.045324401 0.000992926 8 1 0.003324524 0.005152878 0.000012091 9 1 -0.004157698 -0.001011103 0.000044216 10 6 -0.091027599 -0.181326262 -0.000281416 11 6 -0.138720842 -0.055868690 -0.000267957 12 1 0.002700278 -0.006109382 -0.000008451 13 1 0.004926733 0.000003062 0.000007554 14 1 -0.068199712 0.024629590 -0.004067035 15 16 0.383361513 0.155676970 0.002825920 16 8 0.056176802 0.041105822 -0.002516365 17 8 -0.111511536 0.028971009 -0.003191734 18 1 0.038475690 0.076303910 0.006921591 19 1 0.010003869 -0.096944405 -0.001121405 ------------------------------------------------------------------- Cartesian Forces: Max 0.383361513 RMS 0.072934444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.309025989 RMS 0.047986414 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00898 0.01209 0.01805 0.01817 0.01829 Eigenvalues --- 0.01892 0.02018 0.02024 0.02130 0.02159 Eigenvalues --- 0.02202 0.02291 0.02468 0.03816 0.04540 Eigenvalues --- 0.05541 0.09313 0.09640 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21033 Eigenvalues --- 0.22000 0.22555 0.22619 0.24534 0.24986 Eigenvalues --- 0.25000 0.26774 0.29126 0.32578 0.33644 Eigenvalues --- 0.33645 0.33648 0.33659 0.33683 0.33687 Eigenvalues --- 0.38108 0.39511 0.40055 0.41523 0.42256 Eigenvalues --- 0.42748 0.48476 0.49074 0.49799 1.07451 Eigenvalues --- 1.33323 RFO step: Lambda=-2.61975580D-01 EMin= 8.97782255D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05508074 RMS(Int)= 0.00078738 Iteration 2 RMS(Cart)= 0.00093924 RMS(Int)= 0.00009518 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00009517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00528 0.00000 0.00432 0.00434 2.59856 R2 2.67590 -0.00942 0.00000 -0.00596 -0.00597 2.66993 R3 2.07869 -0.00613 0.00000 -0.00501 -0.00501 2.07368 R4 2.68721 0.02399 0.00000 0.01756 0.01758 2.70479 R5 2.07933 -0.00127 0.00000 -0.00104 -0.00104 2.07829 R6 2.68127 0.04961 0.00000 0.02671 0.02660 2.70787 R7 2.68725 0.17198 0.00000 0.12720 0.12732 2.81457 R8 2.68666 0.00968 0.00000 0.00587 0.00585 2.69251 R9 2.68735 0.00473 0.00000 -0.00841 -0.00864 2.67870 R10 2.59524 0.00126 0.00000 0.00049 0.00046 2.59570 R11 2.07909 -0.00664 0.00000 -0.00543 -0.00543 2.07366 R12 2.07861 -0.00493 0.00000 -0.00403 -0.00403 2.07458 R13 2.07928 0.07760 0.00000 0.06346 0.06346 2.14274 R14 2.59448 0.30903 0.00000 0.09555 0.09578 2.69026 R15 2.21600 0.08676 0.00000 0.08016 0.08016 2.29615 R16 2.07936 0.05613 0.00000 0.04590 0.04590 2.12526 R17 2.59433 0.15052 0.00000 0.09272 0.09260 2.68693 R18 2.16442 0.08511 0.00000 0.07529 0.07529 2.23971 R19 2.67628 0.10818 0.00000 0.04201 0.04211 2.71839 R20 3.26800 -0.11515 0.00000 -0.09588 -0.09588 3.17212 A1 2.10096 -0.00060 0.00000 -0.00135 -0.00136 2.09960 A2 2.10570 0.00006 0.00000 0.00039 0.00040 2.10610 A3 2.07652 0.00054 0.00000 0.00095 0.00096 2.07749 A4 2.10330 0.01409 0.00000 0.01312 0.01314 2.11643 A5 2.10981 -0.01130 0.00000 -0.01149 -0.01150 2.09831 A6 2.07008 -0.00280 0.00000 -0.00163 -0.00164 2.06844 A7 2.07862 -0.01968 0.00000 -0.01908 -0.01908 2.05953 A8 2.12407 0.00512 0.00000 0.00993 0.00993 2.13400 A9 2.08050 0.01455 0.00000 0.00915 0.00915 2.08965 A10 2.08061 -0.00956 0.00000 -0.00054 -0.00040 2.08022 A11 2.07798 0.05305 0.00000 0.02523 0.02489 2.10287 A12 2.12459 -0.04348 0.00000 -0.02470 -0.02449 2.10010 A13 2.10235 0.01358 0.00000 0.00847 0.00839 2.11074 A14 2.07073 -0.00607 0.00000 -0.00339 -0.00335 2.06738 A15 2.11010 -0.00752 0.00000 -0.00507 -0.00503 2.10507 A16 2.10053 0.00217 0.00000 -0.00062 -0.00069 2.09984 A17 2.07699 -0.00120 0.00000 0.00017 0.00021 2.07719 A18 2.10566 -0.00096 0.00000 0.00045 0.00048 2.10615 A19 2.07068 0.06929 0.00000 0.06959 0.06945 2.14012 A20 2.10307 -0.04503 0.00000 -0.02598 -0.02570 2.07736 A21 1.17972 0.07091 0.00000 0.07616 0.07602 1.25574 A22 2.10944 -0.02427 0.00000 -0.04361 -0.04375 2.06570 A23 0.89099 -0.00162 0.00000 -0.00656 -0.00656 0.88443 A24 2.06981 -0.03218 0.00000 -0.02770 -0.02756 2.04225 A25 2.10398 -0.00209 0.00000 -0.02100 -0.02128 2.08270 A26 2.10940 0.03427 0.00000 0.04870 0.04884 2.15823 A27 0.89366 0.02916 0.00000 0.03448 0.03449 0.92815 A28 1.21656 0.00529 0.00000 0.01454 0.01469 1.23125 A29 2.10005 -0.05411 0.00000 -0.02587 -0.02551 2.07454 A30 1.78440 0.01886 0.00000 0.00508 0.00490 1.78930 A31 2.39817 0.03521 0.00000 0.02074 0.02056 2.41873 A32 2.10080 0.03364 0.00000 0.03847 0.03845 2.13925 A33 3.28279 0.02589 0.00000 0.05017 0.05032 3.33310 A34 2.96347 -0.00301 0.00000 0.00678 0.00693 2.97040 A35 3.13366 -0.00038 0.00000 -0.00067 -0.00068 3.13298 A36 3.09374 -0.00304 0.00000 -0.00539 -0.00534 3.08840 D1 -0.00019 0.00004 0.00000 0.00005 0.00005 -0.00014 D2 -3.14154 0.00013 0.00000 0.00021 0.00020 -3.14134 D3 3.14151 -0.00004 0.00000 -0.00006 -0.00007 3.14144 D4 0.00016 0.00006 0.00000 0.00009 0.00009 0.00025 D5 -0.00005 -0.00010 0.00000 -0.00016 -0.00016 -0.00021 D6 -3.14148 -0.00005 0.00000 -0.00008 -0.00008 -3.14156 D7 3.14144 -0.00003 0.00000 -0.00004 -0.00005 3.14139 D8 0.00001 0.00003 0.00000 0.00004 0.00004 0.00004 D9 0.00030 0.00015 0.00000 0.00025 0.00026 0.00056 D10 -3.14138 0.00033 0.00000 0.00051 0.00050 -3.14088 D11 -3.14153 0.00005 0.00000 0.00010 0.00010 -3.14143 D12 -0.00002 0.00023 0.00000 0.00035 0.00035 0.00033 D13 -0.00017 -0.00027 0.00000 -0.00046 -0.00045 -0.00062 D14 3.14150 -0.00023 0.00000 -0.00036 -0.00037 3.14113 D15 3.14150 -0.00045 0.00000 -0.00070 -0.00069 3.14081 D16 -0.00001 -0.00041 0.00000 -0.00061 -0.00060 -0.00062 D17 -0.00024 -0.00048 0.00000 -0.00088 -0.00090 -0.00114 D18 -3.14158 -0.00030 0.00000 -0.00047 -0.00047 3.14113 D19 0.00794 0.00008 0.00000 0.00020 0.00020 0.00815 D20 3.14128 -0.00030 0.00000 -0.00063 -0.00066 3.14062 D21 -0.00007 -0.00012 0.00000 -0.00022 -0.00023 -0.00030 D22 -3.13373 0.00025 0.00000 0.00045 0.00045 -3.13328 D23 -0.00007 0.00022 0.00000 0.00036 0.00036 0.00029 D24 -3.14138 0.00010 0.00000 0.00017 0.00017 -3.14121 D25 3.14145 0.00018 0.00000 0.00027 0.00028 -3.14146 D26 0.00014 0.00006 0.00000 0.00008 0.00008 0.00022 D27 3.14156 -0.00174 0.00000 -0.00296 -0.00290 3.13867 D28 0.00003 0.00057 0.00000 0.00101 0.00099 0.00101 D29 0.00005 -0.00170 0.00000 -0.00286 -0.00281 -0.00276 D30 -3.14149 0.00061 0.00000 0.00110 0.00107 -3.14042 D31 0.00018 -0.00003 0.00000 -0.00005 -0.00005 0.00013 D32 -3.14158 -0.00008 0.00000 -0.00013 -0.00013 3.14148 D33 3.14149 0.00010 0.00000 0.00015 0.00015 -3.14155 D34 -0.00027 0.00004 0.00000 0.00006 0.00007 -0.00021 D35 0.00015 0.00050 0.00000 0.00067 0.00065 0.00079 D36 3.11157 0.00019 0.00000 0.00000 0.00001 3.11158 D37 -3.14120 0.00067 0.00000 0.00108 0.00104 -3.14016 D38 -0.02977 0.00036 0.00000 0.00041 0.00040 -0.02937 D39 0.00005 -0.00019 0.00000 -0.00057 -0.00055 -0.00051 D40 -3.14149 0.00217 0.00000 0.00349 0.00360 -3.13789 D41 3.10189 -0.00313 0.00000 -0.00518 -0.00524 3.09664 D42 -0.00014 -0.00035 0.00000 -0.00028 -0.00027 -0.00041 D43 -3.09816 0.00159 0.00000 0.00162 0.00162 -3.09654 Item Value Threshold Converged? Maximum Force 0.309026 0.000450 NO RMS Force 0.047986 0.000300 NO Maximum Displacement 0.246746 0.001800 NO RMS Displacement 0.055151 0.001200 NO Predicted change in Energy=-1.086037D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.717514 -2.174250 0.000485 2 6 0 -3.342511 -2.190511 0.000787 3 6 0 -2.585294 -0.975897 0.000511 4 6 0 -3.303000 0.264354 0.000611 5 6 0 -4.727649 0.242732 0.000204 6 6 0 -5.415833 -0.946021 0.000063 7 1 0 -0.479194 -1.918850 0.000754 8 1 0 -5.288393 -3.111407 0.000558 9 1 0 -2.800169 -3.147271 0.000873 10 6 0 -1.095910 -0.967343 -0.000073 11 6 0 -2.605906 1.498611 0.000912 12 1 0 -5.265023 1.199483 -0.000080 13 1 0 -6.513594 -0.957637 -0.000141 14 1 0 -3.227133 2.436099 -0.001955 15 16 0 -0.412359 0.281444 -0.000898 16 8 0 -1.184048 1.495447 -0.000140 17 8 0 1.199172 -0.185813 0.047852 18 1 0 -2.208638 2.614129 0.051004 19 1 0 -1.465785 -2.124713 -0.009362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375100 0.000000 3 C 2.445897 1.431315 0.000000 4 C 2.819155 2.455182 1.432943 0.000000 5 C 2.417003 2.799871 2.464700 1.424813 0.000000 6 C 1.412867 2.418144 2.830696 2.434968 1.373583 7 H 4.246008 2.876175 2.307556 3.569350 4.766740 8 H 1.097345 2.152791 3.444873 3.916318 3.400689 9 H 2.150113 1.099784 2.181979 3.448481 3.899654 10 C 3.817413 2.557999 1.489409 2.527514 3.828030 11 C 4.236602 3.761942 2.474594 1.417509 2.465568 12 H 3.417870 3.897193 3.451554 2.173476 1.097334 13 H 2.169343 3.402315 3.928343 3.435284 2.151856 14 H 4.845261 4.628049 3.471841 2.173072 2.657520 15 S 4.956289 3.833582 2.510489 2.890693 4.315464 16 O 5.094316 4.271446 2.840957 2.450622 3.758511 17 O 6.242059 4.964666 3.866349 4.524868 5.942485 18 H 5.406069 4.936876 3.610084 2.592607 3.459988 19 H 3.252122 1.877907 1.604112 3.013818 4.030465 6 7 8 9 10 6 C 0.000000 7 H 5.031580 0.000000 8 H 2.169133 4.954855 0.000000 9 H 3.418655 2.626013 2.488483 0.000000 10 C 4.319976 1.133889 4.708920 2.767054 0.000000 11 C 3.724502 4.025164 5.333667 4.649942 2.891543 12 H 2.150798 5.712106 4.310953 4.996977 4.698578 13 H 1.097823 6.110476 2.477871 4.310920 5.417693 14 H 4.028541 5.149442 5.918076 5.599672 4.015661 15 S 5.151837 2.201309 5.940299 4.178244 1.423626 16 O 4.885567 3.486294 6.169988 4.915962 2.464367 17 O 6.658715 2.412995 7.116870 4.976662 2.424971 18 H 4.792010 4.851947 6.501476 5.791903 3.750695 19 H 4.122170 1.007891 3.947911 1.681163 1.215072 11 12 13 14 15 11 C 0.000000 12 H 2.675888 0.000000 13 H 4.615537 2.492408 0.000000 14 H 1.124640 2.383740 4.724222 0.000000 15 S 2.508616 4.938739 6.225785 3.544784 0.000000 16 O 1.421862 4.091693 5.866999 2.249228 1.438509 17 O 4.161503 6.611138 7.751437 5.144811 1.678611 18 H 1.185205 3.368281 5.593994 1.035293 2.944610 19 H 3.798482 5.048225 5.180978 4.889111 2.626665 16 17 18 19 16 O 0.000000 17 O 2.916963 0.000000 18 H 1.517843 4.410538 0.000000 19 H 3.631118 3.296149 4.797092 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 -2.895576 -1.135515 0.003312 2 6 0 -1.584941 -1.551580 -0.001521 3 6 0 -0.506769 -0.610197 -0.003752 4 6 0 -0.832085 0.785325 -0.000094 5 6 0 -2.201248 1.179611 0.004793 6 6 0 -3.205849 0.242859 0.006369 7 1 0 1.233327 -2.125721 -0.012030 8 1 0 -3.714675 -1.865750 0.004845 9 1 0 -1.344807 -2.624825 -0.004138 10 6 0 0.920512 -1.035838 -0.009880 11 6 0 0.194296 1.763012 -0.001510 12 1 0 -2.436632 2.251400 0.007192 13 1 0 -4.259386 0.551502 0.010246 14 1 0 -0.126925 2.840802 -0.001394 15 16 0 1.938166 -0.040305 -0.012362 16 8 0 1.553565 1.345831 -0.007863 17 8 0 3.343866 -0.956789 0.030050 18 1 0 0.899434 2.714353 0.047896 19 1 0 0.229525 -2.035268 -0.018616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4338054 0.7080908 0.5485382 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 341.9125252413 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000192 0.000031 -0.002638 Ang= 0.30 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) = 0.328304741737 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 1.0096 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 -0.011735889 -0.006051757 -0.000015441 2 6 0.009021627 0.010626308 -0.000122197 3 6 -0.068914601 0.017366469 0.000152881 4 6 0.022104719 0.016452142 0.000964595 5 6 -0.002939970 0.007177489 -0.000098936 6 6 -0.004632932 -0.004568474 -0.000012909 7 1 0.046542059 -0.029472725 0.000964500 8 1 0.003149310 0.004188461 0.000016737 9 1 -0.002693590 0.001798893 0.000035020 10 6 -0.116908304 -0.146816200 -0.000495374 11 6 -0.087069083 -0.034354931 0.000457753 12 1 0.002117212 -0.005023211 -0.000007296 13 1 0.003940675 0.000135773 0.000008019 14 1 -0.035278691 0.014866568 -0.003883548 15 16 0.301618817 0.111606670 0.002757830 16 8 0.013672365 0.029485689 -0.002727198 17 8 -0.101650862 0.024379582 -0.002967109 18 1 0.018215705 0.040766860 0.005663356 19 1 0.011441435 -0.052563607 -0.000690683 ------------------------------------------------------------------- Cartesian Forces: Max 0.301618817 RMS 0.055444569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.221674584 RMS 0.031447134 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-01 DEPred=-1.09D-01 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0032D-01 Trust test= 9.41D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10252750 RMS(Int)= 0.00602857 Iteration 2 RMS(Cart)= 0.01112825 RMS(Int)= 0.00053643 Iteration 3 RMS(Cart)= 0.00003714 RMS(Int)= 0.00053566 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59856 0.00421 0.00869 0.00000 0.00880 2.60736 R2 2.66993 -0.00635 -0.01194 0.00000 -0.01199 2.65795 R3 2.07368 -0.00522 -0.01002 0.00000 -0.01002 2.06367 R4 2.70479 -0.00591 0.03516 0.00000 0.03532 2.74011 R5 2.07829 -0.00289 -0.00207 0.00000 -0.00207 2.07622 R6 2.70787 0.02137 0.05320 0.00000 0.05264 2.76050 R7 2.81457 0.06905 0.25464 0.00000 0.25526 3.06984 R8 2.69251 0.00578 0.01169 0.00000 0.01158 2.70408 R9 2.67870 -0.00552 -0.01729 0.00000 -0.01853 2.66018 R10 2.59570 0.00213 0.00092 0.00000 0.00076 2.59646 R11 2.07366 -0.00542 -0.01086 0.00000 -0.01086 2.06280 R12 2.07458 -0.00394 -0.00805 0.00000 -0.00805 2.06653 R13 2.14274 0.05005 0.12693 0.00000 0.12693 2.26966 R14 2.69026 0.22167 0.19156 0.00000 0.19280 2.88306 R15 2.29615 0.04659 0.16031 0.00000 0.16031 2.45647 R16 2.12526 0.03189 0.09180 0.00000 0.09180 2.21706 R17 2.68693 0.08544 0.18520 0.00000 0.18456 2.87149 R18 2.23971 0.04471 0.15059 0.00000 0.15059 2.39030 R19 2.71839 0.07775 0.08422 0.00000 0.08469 2.80308 R20 3.17212 -0.10446 -0.19176 0.00000 -0.19176 2.98035 A1 2.09960 -0.00244 -0.00272 0.00000 -0.00282 2.09678 A2 2.10610 0.00069 0.00080 0.00000 0.00085 2.10695 A3 2.07749 0.00175 0.00192 0.00000 0.00197 2.07946 A4 2.11643 0.00865 0.02628 0.00000 0.02638 2.14281 A5 2.09831 -0.00584 -0.02300 0.00000 -0.02305 2.07527 A6 2.06844 -0.00281 -0.00328 0.00000 -0.00333 2.06511 A7 2.05953 -0.00374 -0.03816 0.00000 -0.03812 2.02142 A8 2.13400 -0.01173 0.01986 0.00000 0.01984 2.15384 A9 2.08965 0.01547 0.01830 0.00000 0.01828 2.10793 A10 2.08022 -0.00926 -0.00080 0.00000 -0.00004 2.08018 A11 2.10287 0.03579 0.04978 0.00000 0.04790 2.15078 A12 2.10010 -0.02653 -0.04898 0.00000 -0.04787 2.05223 A13 2.11074 0.00714 0.01678 0.00000 0.01634 2.12708 A14 2.06738 -0.00293 -0.00671 0.00000 -0.00649 2.06088 A15 2.10507 -0.00421 -0.01007 0.00000 -0.00985 2.09522 A16 2.09984 -0.00035 -0.00138 0.00000 -0.00174 2.09810 A17 2.07719 0.00027 0.00041 0.00000 0.00059 2.07779 A18 2.10615 0.00008 0.00097 0.00000 0.00115 2.10730 A19 2.14012 0.03842 0.13890 0.00000 0.13807 2.27820 A20 2.07736 -0.02439 -0.05140 0.00000 -0.04976 2.02761 A21 1.25574 0.04153 0.15204 0.00000 0.15121 1.40695 A22 2.06570 -0.01403 -0.08749 0.00000 -0.08832 1.97738 A23 0.88443 -0.00311 -0.01312 0.00000 -0.01312 0.87131 A24 2.04225 -0.01457 -0.05512 0.00000 -0.05432 1.98793 A25 2.08270 -0.00274 -0.04256 0.00000 -0.04416 2.03853 A26 2.15823 0.01730 0.09767 0.00000 0.09843 2.25666 A27 0.92815 0.01334 0.06897 0.00000 0.06900 0.99715 A28 1.23125 0.00420 0.02938 0.00000 0.03026 1.26150 A29 2.07454 -0.04524 -0.05101 0.00000 -0.04898 2.02556 A30 1.78930 0.01487 0.00981 0.00000 0.00879 1.79809 A31 2.41873 0.03033 0.04111 0.00000 0.04010 2.45883 A32 2.13925 0.02110 0.07690 0.00000 0.07672 2.21596 A33 3.33310 0.01714 0.10063 0.00000 0.10146 3.43456 A34 2.97040 -0.00123 0.01385 0.00000 0.01468 2.98508 A35 3.13298 -0.00035 -0.00135 0.00000 -0.00137 3.13161 A36 3.08840 -0.00361 -0.01068 0.00000 -0.01035 3.07804 D1 -0.00014 0.00004 0.00010 0.00000 0.00007 -0.00007 D2 -3.14134 0.00013 0.00041 0.00000 0.00038 -3.14096 D3 3.14144 -0.00003 -0.00013 0.00000 -0.00014 3.14130 D4 0.00025 0.00006 0.00018 0.00000 0.00016 0.00041 D5 -0.00021 -0.00009 -0.00032 0.00000 -0.00033 -0.00054 D6 -3.14156 -0.00005 -0.00016 0.00000 -0.00014 3.14148 D7 3.14139 -0.00002 -0.00010 0.00000 -0.00012 3.14127 D8 0.00004 0.00002 0.00007 0.00000 0.00007 0.00011 D9 0.00056 0.00013 0.00051 0.00000 0.00052 0.00108 D10 -3.14088 0.00031 0.00100 0.00000 0.00095 -3.13993 D11 -3.14143 0.00004 0.00021 0.00000 0.00022 -3.14121 D12 0.00033 0.00022 0.00069 0.00000 0.00064 0.00097 D13 -0.00062 -0.00025 -0.00091 0.00000 -0.00088 -0.00150 D14 3.14113 -0.00017 -0.00073 0.00000 -0.00075 3.14038 D15 3.14081 -0.00043 -0.00138 0.00000 -0.00129 3.13952 D16 -0.00062 -0.00035 -0.00121 0.00000 -0.00116 -0.00178 D17 -0.00114 -0.00051 -0.00180 0.00000 -0.00189 -0.00303 D18 3.14113 -0.00032 -0.00095 0.00000 -0.00095 3.14018 D19 0.00815 0.00003 0.00041 0.00000 0.00042 0.00857 D20 3.14062 -0.00032 -0.00131 0.00000 -0.00144 3.13918 D21 -0.00030 -0.00013 -0.00046 0.00000 -0.00050 -0.00080 D22 -3.13328 0.00021 0.00090 0.00000 0.00087 -3.13241 D23 0.00029 0.00021 0.00072 0.00000 0.00071 0.00100 D24 -3.14121 0.00010 0.00033 0.00000 0.00032 -3.14089 D25 -3.14146 0.00014 0.00055 0.00000 0.00059 -3.14087 D26 0.00022 0.00003 0.00017 0.00000 0.00020 0.00042 D27 3.13867 -0.00175 -0.00579 0.00000 -0.00536 3.13330 D28 0.00101 0.00055 0.00197 0.00000 0.00185 0.00286 D29 -0.00276 -0.00167 -0.00562 0.00000 -0.00524 -0.00800 D30 -3.14042 0.00062 0.00215 0.00000 0.00198 -3.13844 D31 0.00013 -0.00004 -0.00010 0.00000 -0.00007 0.00006 D32 3.14148 -0.00008 -0.00027 0.00000 -0.00026 3.14122 D33 -3.14155 0.00008 0.00030 0.00000 0.00032 -3.14123 D34 -0.00021 0.00003 0.00013 0.00000 0.00014 -0.00007 D35 0.00079 0.00037 0.00129 0.00000 0.00114 0.00194 D36 3.11158 0.00027 0.00002 0.00000 0.00009 3.11167 D37 -3.14016 0.00053 0.00208 0.00000 0.00184 -3.13832 D38 -0.02937 0.00043 0.00081 0.00000 0.00078 -0.02858 D39 -0.00051 -0.00025 -0.00111 0.00000 -0.00105 -0.00156 D40 -3.13789 0.00229 0.00721 0.00000 0.00791 -3.12997 D41 3.09664 -0.00327 -0.01049 0.00000 -0.01080 3.08585 D42 -0.00041 -0.00020 -0.00055 0.00000 -0.00049 -0.00090 D43 -3.09654 0.00136 0.00325 0.00000 0.00325 -3.09329 Item Value Threshold Converged? Maximum Force 0.221675 0.000450 NO RMS Force 0.031447 0.000300 NO Maximum Displacement 0.496030 0.001800 NO RMS Displacement 0.110441 0.001200 NO Predicted change in Energy=-5.584454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.805114 -2.152729 0.000991 2 6 0 -3.426190 -2.200610 0.001920 3 6 0 -2.599424 -1.009404 0.001019 4 6 0 -3.316946 0.263030 0.000463 5 6 0 -4.747873 0.257211 -0.001049 6 6 0 -5.468638 -0.912549 -0.000828 7 1 0 -0.216706 -1.978955 0.002278 8 1 0 -5.395207 -3.071614 0.001444 9 1 0 -2.928845 -3.180285 0.002733 10 6 0 -0.975391 -1.047867 -0.000161 11 6 0 -2.670189 1.513366 0.000998 12 1 0 -5.265597 1.218211 -0.002119 13 1 0 -6.562066 -0.895358 -0.001648 14 1 0 -3.404480 2.428337 -0.008469 15 16 0 -0.270216 0.305030 -0.002945 16 8 0 -1.150735 1.498736 -0.001670 17 8 0 1.256062 -0.089643 0.042509 18 1 0 -2.273492 2.712619 0.067159 19 1 0 -1.217733 -2.324940 -0.010658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.484403 1.450005 0.000000 4 C 2.837346 2.466062 1.460796 0.000000 5 C 2.410621 2.790652 2.494023 1.430940 0.000000 6 C 1.406525 2.414685 2.870849 2.451891 1.373988 7 H 4.591697 3.217129 2.572426 3.825962 5.052913 8 H 1.092045 2.153062 3.474063 3.929253 3.391184 9 H 2.139219 1.098688 2.195733 3.465118 3.889120 10 C 3.985912 2.708364 1.624489 2.683530 3.991848 11 C 4.242423 3.790140 2.523762 1.407705 2.427900 12 H 3.402248 3.882238 3.474299 2.170166 1.091586 13 H 2.160525 3.396676 3.964283 3.445675 2.149352 14 H 4.790410 4.629010 3.530760 2.167094 2.553144 15 S 5.158090 4.029693 2.674502 3.047021 4.477913 16 O 5.166013 4.343141 2.896459 2.493881 3.805363 17 O 6.402804 5.136275 3.963894 4.586780 6.014104 18 H 5.484988 5.047058 3.736852 2.663406 3.486580 19 H 3.591531 2.211990 1.907837 3.332328 4.373727 6 7 8 9 10 6 C 0.000000 7 H 5.359107 0.000000 8 H 2.160314 5.292521 0.000000 9 H 3.404877 2.966293 2.468755 0.000000 10 C 4.495285 1.201055 4.861104 2.891919 0.000000 11 C 3.703564 4.268007 5.333645 4.700773 3.071198 12 H 2.140413 5.976051 4.291784 4.980682 4.851905 13 H 1.093563 6.437219 2.469343 4.291992 5.588756 14 H 3.927127 5.439324 5.849150 5.628765 4.240819 15 S 5.339110 2.284617 6.137368 4.383578 1.525651 16 O 4.945563 3.600939 6.237280 5.005490 2.552633 17 O 6.775002 2.395864 7.289254 5.202605 2.428868 18 H 4.832745 5.123031 6.573187 5.929583 3.978801 19 H 4.479413 1.059211 4.243697 1.913034 1.299905 11 12 13 14 15 11 C 0.000000 12 H 2.612139 0.000000 13 H 4.576971 2.479518 0.000000 14 H 1.173220 2.219955 4.584468 0.000000 15 S 2.686999 5.078163 6.405334 3.785773 0.000000 16 O 1.519527 4.124413 5.917279 2.437944 1.483324 17 O 4.241086 6.651655 7.859660 5.297498 1.577136 18 H 1.264893 3.345258 5.604828 1.168619 3.132813 19 H 4.103944 5.379516 5.532240 5.232161 2.795458 16 17 18 19 16 O 0.000000 17 O 2.884020 0.000000 18 H 1.654942 4.506777 0.000000 19 H 3.824274 3.334523 5.147590 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 -2.979839 -1.131562 0.003698 2 6 0 -1.668995 -1.562142 0.000544 3 6 0 -0.542800 -0.648800 -0.002289 4 6 0 -0.876947 0.773264 -0.000191 5 6 0 -2.252711 1.166780 0.002511 6 6 0 -3.271133 0.244469 0.004360 7 1 0 1.474937 -2.244444 -0.008463 8 1 0 -3.802802 -1.849400 0.005500 9 1 0 -1.464630 -2.641655 -0.000526 10 6 0 1.006048 -1.138697 -0.008271 11 6 0 0.092879 1.793594 -0.001031 12 1 0 -2.481855 2.234043 0.003375 13 1 0 -4.316372 0.565947 0.006769 14 1 0 -0.357099 2.877069 -0.007946 15 16 0 2.060570 -0.036166 -0.012559 16 8 0 1.547941 1.355755 -0.008183 17 8 0 3.416318 -0.840928 0.028230 18 1 0 0.808499 2.834531 0.064469 19 1 0 0.417103 -2.297485 -0.018595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3890771 0.6654911 0.5205287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4521115064 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000355 0.000067 -0.005766 Ang= 0.66 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) = 0.248644560278 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005221155 -0.002943771 -0.000025009 2 6 0.043313066 0.024651245 -0.000321942 3 6 -0.007320216 -0.000367526 0.000095526 4 6 0.036315126 -0.000691885 0.002107809 5 6 0.001393695 0.002907386 -0.000159158 6 6 -0.003361632 -0.002924296 -0.000024530 7 1 -0.003270027 -0.009837296 0.000887416 8 1 0.002763524 0.002103133 0.000028637 9 1 -0.001219036 0.004862154 0.000040151 10 6 -0.124707705 -0.089988545 -0.000854385 11 6 -0.019755581 0.005058553 0.002042327 12 1 0.000939802 -0.002651741 -0.000006072 13 1 0.001896523 0.000482603 0.000011667 14 1 0.011865332 0.001343858 -0.003865050 15 16 0.155927968 0.045729588 0.002470052 16 8 -0.032618325 0.010596656 -0.003360367 17 8 -0.069159507 0.014857904 -0.002217305 18 1 -0.006851649 -0.017992095 0.003326773 19 1 0.019069797 0.014804075 -0.000176539 ------------------------------------------------------------------- Cartesian Forces: Max 0.155927968 RMS 0.032949867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087992895 RMS 0.015450117 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00947 0.01207 0.01805 0.01817 0.01829 Eigenvalues --- 0.01913 0.02019 0.02025 0.02126 0.02158 Eigenvalues --- 0.02205 0.02292 0.02463 0.03372 0.04414 Eigenvalues --- 0.05507 0.09361 0.09668 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16748 0.21172 Eigenvalues --- 0.22000 0.22589 0.22673 0.24608 0.24665 Eigenvalues --- 0.24992 0.27485 0.29178 0.30517 0.33622 Eigenvalues --- 0.33645 0.33658 0.33681 0.33687 0.34243 Eigenvalues --- 0.38454 0.39544 0.40756 0.41852 0.42677 Eigenvalues --- 0.45177 0.48471 0.49808 0.52248 0.94271 Eigenvalues --- 1.16832 RFO step: Lambda=-5.27547770D-02 EMin= 9.46525216D-03 Quartic linear search produced a step of 0.13803. Iteration 1 RMS(Cart)= 0.04937422 RMS(Int)= 0.00451671 Iteration 2 RMS(Cart)= 0.00432510 RMS(Int)= 0.00047447 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00047445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 0.00126 0.00121 0.00390 0.00515 2.61251 R2 2.65795 -0.00125 -0.00165 0.00092 -0.00086 2.65709 R3 2.06367 -0.00326 -0.00138 -0.00975 -0.01114 2.05253 R4 2.74011 -0.04614 0.00488 -0.10428 -0.09925 2.64086 R5 2.07622 -0.00489 -0.00029 -0.01357 -0.01386 2.06236 R6 2.76050 -0.01993 0.00727 -0.05459 -0.04750 2.71301 R7 3.06984 -0.05198 0.03523 -0.09282 -0.05744 3.01240 R8 2.70408 0.00027 0.00160 0.00100 0.00256 2.70665 R9 2.66018 -0.01690 -0.00256 -0.04827 -0.05129 2.60889 R10 2.59646 0.00275 0.00011 0.00868 0.00863 2.60509 R11 2.06280 -0.00278 -0.00150 -0.00848 -0.00998 2.05282 R12 2.06653 -0.00189 -0.00111 -0.00581 -0.00692 2.05962 R13 2.26966 0.00556 0.01752 0.02575 0.04327 2.31293 R14 2.88306 0.08799 0.02661 0.08773 0.11480 2.99787 R15 2.45647 -0.01810 0.02213 -0.04844 -0.02631 2.43016 R16 2.21706 -0.00635 0.01267 -0.00987 0.00281 2.21987 R17 2.87149 -0.00241 0.02547 0.01508 0.04039 2.91188 R18 2.39030 -0.01903 0.02079 -0.04741 -0.02662 2.36368 R19 2.80308 0.02531 0.01169 0.03550 0.04742 2.85050 R20 2.98035 -0.07071 -0.02647 -0.21404 -0.24051 2.73985 A1 2.09678 -0.00438 -0.00039 -0.01240 -0.01299 2.08379 A2 2.10695 0.00096 0.00012 -0.00007 0.00015 2.10709 A3 2.07946 0.00342 0.00027 0.01247 0.01284 2.09230 A4 2.14281 0.00017 0.00364 -0.00788 -0.00416 2.13865 A5 2.07527 0.00107 -0.00318 0.00883 0.00561 2.08087 A6 2.06511 -0.00124 -0.00046 -0.00095 -0.00145 2.06366 A7 2.02142 0.01876 -0.00526 0.05706 0.05214 2.07356 A8 2.15384 -0.03090 0.00274 -0.08392 -0.08110 2.07275 A9 2.10793 0.01214 0.00252 0.02685 0.02894 2.13687 A10 2.08018 -0.00947 0.00000 -0.02882 -0.02835 2.05183 A11 2.15078 0.01280 0.00661 0.01883 0.02446 2.17523 A12 2.05223 -0.00333 -0.00661 0.00999 0.00388 2.05611 A13 2.12708 -0.00133 0.00226 -0.00345 -0.00150 2.12558 A14 2.06088 0.00111 -0.00090 0.00405 0.00331 2.06419 A15 2.09522 0.00022 -0.00136 -0.00060 -0.00180 2.09341 A16 2.09810 -0.00375 -0.00024 -0.00452 -0.00515 2.09295 A17 2.07779 0.00240 0.00008 0.00493 0.00521 2.08300 A18 2.10730 0.00134 0.00016 -0.00041 -0.00006 2.10724 A19 2.27820 -0.00306 0.01906 -0.00690 0.01193 2.29013 A20 2.02761 0.00104 -0.00687 0.02136 0.01490 2.04251 A21 1.40695 0.01172 0.02087 0.08878 0.10946 1.51642 A22 1.97738 0.00203 -0.01219 -0.01446 -0.02684 1.95054 A23 0.87131 -0.01477 -0.00181 -0.09555 -0.09733 0.77398 A24 1.98793 0.00854 -0.00750 0.05309 0.04572 2.03365 A25 2.03853 -0.00083 -0.00610 -0.02735 -0.03303 2.00550 A26 2.25666 -0.00774 0.01359 -0.02618 -0.01392 2.24274 A27 0.99715 -0.00591 0.00952 -0.01702 -0.00600 0.99115 A28 1.26150 -0.00141 0.00418 -0.00239 0.00498 1.26648 A29 2.02556 -0.02948 -0.00676 -0.08060 -0.08667 1.93890 A30 1.79809 0.01039 0.00121 0.02404 0.02491 1.82300 A31 2.45883 0.01908 0.00553 0.05641 0.06159 2.52042 A32 2.21596 0.00433 0.01059 0.04089 0.05137 2.26733 A33 3.43456 0.01275 0.01400 0.11014 0.12437 3.55893 A34 2.98508 0.00263 0.00203 0.03606 0.03972 3.02480 A35 3.13161 -0.00048 -0.00019 -0.00757 -0.00775 3.12386 A36 3.07804 -0.00510 -0.00143 -0.08588 -0.08683 2.99121 D1 -0.00007 0.00008 0.00001 0.00116 0.00121 0.00115 D2 -3.14096 0.00016 0.00005 0.00224 0.00231 -3.13865 D3 3.14130 -0.00001 -0.00002 -0.00016 -0.00014 3.14116 D4 0.00041 0.00007 0.00002 0.00092 0.00096 0.00137 D5 -0.00054 -0.00009 -0.00005 -0.00135 -0.00137 -0.00191 D6 3.14148 -0.00007 -0.00002 -0.00118 -0.00121 3.14027 D7 3.14127 -0.00001 -0.00002 -0.00005 -0.00003 3.14125 D8 0.00011 0.00001 0.00001 0.00012 0.00013 0.00024 D9 0.00108 0.00011 0.00007 0.00148 0.00156 0.00264 D10 -3.13993 0.00035 0.00013 0.00534 0.00545 -3.13448 D11 -3.14121 0.00003 0.00003 0.00041 0.00047 -3.14074 D12 0.00097 0.00027 0.00009 0.00427 0.00436 0.00533 D13 -0.00150 -0.00026 -0.00012 -0.00384 -0.00396 -0.00547 D14 3.14038 -0.00004 -0.00010 0.00045 0.00038 3.14076 D15 3.13952 -0.00051 -0.00018 -0.00764 -0.00804 3.13148 D16 -0.00178 -0.00029 -0.00016 -0.00335 -0.00370 -0.00548 D17 -0.00303 -0.00056 -0.00026 -0.00835 -0.00856 -0.01159 D18 3.14018 -0.00040 -0.00013 -0.00557 -0.00565 3.13454 D19 0.00857 0.00007 0.00006 0.00200 0.00210 0.01067 D20 3.13918 -0.00031 -0.00020 -0.00431 -0.00453 3.13465 D21 -0.00080 -0.00015 -0.00007 -0.00153 -0.00161 -0.00241 D22 -3.13241 0.00032 0.00012 0.00604 0.00614 -3.12627 D23 0.00100 0.00024 0.00010 0.00381 0.00384 0.00484 D24 -3.14089 0.00014 0.00004 0.00236 0.00236 -3.13853 D25 -3.14087 0.00003 0.00008 -0.00024 -0.00019 -3.14106 D26 0.00042 -0.00007 0.00003 -0.00168 -0.00167 -0.00125 D27 3.13330 -0.00213 -0.00074 -0.03223 -0.03325 3.10005 D28 0.00286 0.00053 0.00026 0.00555 0.00571 0.00857 D29 -0.00800 -0.00191 -0.00072 -0.02800 -0.02889 -0.03690 D30 -3.13844 0.00075 0.00027 0.00978 0.01006 -3.12838 D31 0.00006 -0.00007 -0.00001 -0.00118 -0.00122 -0.00116 D32 3.14122 -0.00009 -0.00004 -0.00135 -0.00138 3.13983 D33 -3.14123 0.00003 0.00004 0.00029 0.00028 -3.14094 D34 -0.00007 0.00001 0.00002 0.00012 0.00012 0.00005 D35 0.00194 0.00025 0.00016 0.00332 0.00349 0.00543 D36 3.11167 0.00041 0.00001 0.00172 0.00188 3.11355 D37 -3.13832 0.00039 0.00025 0.00562 0.00582 -3.13249 D38 -0.02858 0.00054 0.00011 0.00402 0.00421 -0.02437 D39 -0.00156 -0.00034 -0.00015 -0.00337 -0.00312 -0.00468 D40 -3.12997 0.00266 0.00109 0.04067 0.04100 -3.08897 D41 3.08585 -0.00424 -0.00149 -0.07262 -0.07414 3.01171 D42 -0.00090 -0.00002 -0.00007 -0.00111 -0.00142 -0.00232 D43 -3.09329 0.00078 0.00045 0.00451 0.00508 -3.08821 Item Value Threshold Converged? Maximum Force 0.087993 0.000450 NO RMS Force 0.015450 0.000300 NO Maximum Displacement 0.174575 0.001800 NO RMS Displacement 0.050430 0.001200 NO Predicted change in Energy=-3.059033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.766993 -2.144742 0.004931 2 6 0 -3.384520 -2.146598 0.008518 3 6 0 -2.631324 -0.969464 0.004924 4 6 0 -3.318135 0.291248 0.000527 5 6 0 -4.750185 0.265757 -0.006854 6 6 0 -5.455405 -0.918757 -0.004028 7 1 0 -0.298074 -2.049369 0.008599 8 1 0 -5.323231 -3.077650 0.007480 9 1 0 -2.852958 -3.099741 0.012667 10 6 0 -1.040844 -1.076607 -0.000395 11 6 0 -2.695932 1.523650 -0.002350 12 1 0 -5.281601 1.213185 -0.013164 13 1 0 -6.545299 -0.918160 -0.008108 14 1 0 -3.396990 2.465047 -0.049489 15 16 0 -0.226654 0.284852 -0.014329 16 8 0 -1.155896 1.473057 -0.012495 17 8 0 1.163681 -0.124647 0.022888 18 1 0 -2.281492 2.694552 0.145097 19 1 0 -1.196929 -2.353027 -0.012450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382479 0.000000 3 C 2.437695 1.397484 0.000000 4 C 2.834300 2.438763 1.435662 0.000000 5 C 2.410586 2.772135 2.452648 1.432296 0.000000 6 C 1.406069 2.407554 2.824550 2.456025 1.378557 7 H 4.469938 3.087977 2.571044 3.820906 5.018102 8 H 1.086152 2.150688 3.419184 3.920451 3.392191 9 H 2.139068 1.091355 2.141789 3.422769 3.863474 10 C 3.876225 2.576388 1.594094 2.656517 3.944768 11 C 4.212653 3.734299 2.493961 1.380565 2.408790 12 H 3.397179 3.858436 3.433402 2.169182 1.086306 13 H 2.160335 3.391144 3.914332 3.446350 2.150371 14 H 4.809368 4.612026 3.519243 2.175803 2.582602 15 S 5.149560 3.985547 2.712217 3.091524 4.523578 16 O 5.111633 4.250777 2.853612 2.464167 3.791638 17 O 6.265301 4.977411 3.887944 4.501128 5.926813 18 H 5.442070 4.967098 3.683347 2.621336 3.466494 19 H 3.576177 2.197409 1.992997 3.389967 4.414033 6 7 8 9 10 6 C 0.000000 7 H 5.279821 0.000000 8 H 2.162966 5.129285 0.000000 9 H 3.395541 2.762378 2.470377 0.000000 10 C 4.417383 1.223950 4.726845 2.716063 0.000000 11 C 3.685111 4.303058 5.298562 4.626081 3.082314 12 H 2.139035 5.956532 4.291087 4.949778 4.819474 13 H 1.089901 6.348837 2.481349 4.288718 5.506740 14 H 3.960969 5.476003 5.868147 5.591663 4.254074 15 S 5.365503 2.335426 6.105898 4.284119 1.586402 16 O 4.920023 3.625437 6.170577 4.877616 2.552288 17 O 6.666606 2.416917 7.127446 4.998468 2.401396 18 H 4.811649 5.143673 6.526058 5.823912 3.972659 19 H 4.493531 0.948995 4.189492 1.816768 1.285984 11 12 13 14 15 11 C 0.000000 12 H 2.604263 0.000000 13 H 4.558519 2.477820 0.000000 14 H 1.174705 2.262794 4.621651 0.000000 15 S 2.762626 5.139484 6.432150 3.847794 0.000000 16 O 1.540901 4.133881 5.896067 2.451104 1.508419 17 O 4.196920 6.582762 7.749774 5.245138 1.449864 18 H 1.250805 3.349649 5.590636 1.155366 3.170873 19 H 4.156409 5.422399 5.537501 5.296742 2.810666 16 17 18 19 16 O 0.000000 17 O 2.816798 0.000000 18 H 1.668488 4.453318 0.000000 19 H 3.826304 3.246445 5.165187 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 -2.928809 -1.157881 0.003485 2 6 0 -1.598533 -1.534191 0.005841 3 6 0 -0.554613 -0.605111 0.004010 4 6 0 -0.874212 0.794524 0.002827 5 6 0 -2.259620 1.157949 -0.003336 6 6 0 -3.259358 0.208770 -0.002331 7 1 0 1.398839 -2.276725 0.003384 8 1 0 -3.716975 -1.905222 0.004600 9 1 0 -1.345058 -2.595701 0.007549 10 6 0 0.947365 -1.139102 -0.002942 11 6 0 0.058587 1.812289 0.001943 12 1 0 -2.514503 2.213923 -0.007218 13 1 0 -4.308336 0.504609 -0.005443 14 1 0 -0.361241 2.908505 -0.042629 15 16 0 2.099931 -0.049091 -0.014786 16 8 0 1.527327 1.346411 -0.009673 17 8 0 3.327352 -0.820004 0.020351 18 1 0 0.774775 2.826803 0.151440 19 1 0 0.451327 -2.325478 -0.017495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3989792 0.6786746 0.5290611 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 338.2620600135 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000052 0.000058 -0.002221 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) = 0.212990286675 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0062 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 -0.013464243 0.000499216 -0.000113444 2 6 0.017478484 -0.002525991 -0.000788102 3 6 0.037322733 0.006593234 0.000254134 4 6 0.002188794 -0.008887132 0.005347206 5 6 0.002265570 0.003159589 -0.000189096 6 6 -0.000664024 -0.007260498 -0.000031130 7 1 0.015661049 -0.004038455 0.001979488 8 1 0.000789302 0.000643826 0.000101652 9 1 -0.001058276 -0.001634732 0.000095803 10 6 -0.102897810 -0.035278958 -0.000184105 11 6 0.013323057 0.026203114 0.003672114 12 1 -0.000176054 -0.000799803 -0.000012444 13 1 0.000679259 0.000475097 0.000021545 14 1 0.010598012 -0.000121751 -0.010771533 15 16 0.048043720 0.039679890 0.000335271 16 8 -0.029300888 0.005512960 -0.008392343 17 8 0.009456439 -0.003242489 -0.000276463 18 1 -0.008299690 -0.015836176 0.010399432 19 1 -0.001945431 -0.003140941 -0.001447986 ------------------------------------------------------------------- Cartesian Forces: Max 0.102897810 RMS 0.019060036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056283305 RMS 0.009050454 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.57D-02 DEPred=-3.06D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 8.4853D-01 1.2858D+00 Trust test= 1.17D+00 RLast= 4.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00904 0.01204 0.01805 0.01817 0.01828 Eigenvalues --- 0.01882 0.02016 0.02025 0.02126 0.02157 Eigenvalues --- 0.02206 0.02290 0.02447 0.03336 0.04279 Eigenvalues --- 0.05472 0.09287 0.09602 0.15351 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16910 0.20395 Eigenvalues --- 0.21657 0.22011 0.22659 0.23867 0.24652 Eigenvalues --- 0.24989 0.27365 0.30136 0.31415 0.33639 Eigenvalues --- 0.33658 0.33681 0.33687 0.33952 0.36205 Eigenvalues --- 0.39132 0.40619 0.41480 0.42379 0.42714 Eigenvalues --- 0.46258 0.48428 0.49643 0.53170 0.85740 Eigenvalues --- 1.14267 RFO step: Lambda=-2.90685558D-02 EMin= 9.04109835D-03 Quartic linear search produced a step of 0.29328. Iteration 1 RMS(Cart)= 0.06505060 RMS(Int)= 0.02547279 Iteration 2 RMS(Cart)= 0.03219533 RMS(Int)= 0.00887539 Iteration 3 RMS(Cart)= 0.00285348 RMS(Int)= 0.00844771 Iteration 4 RMS(Cart)= 0.00006493 RMS(Int)= 0.00844759 Iteration 5 RMS(Cart)= 0.00000270 RMS(Int)= 0.00844759 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00844759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61251 0.00941 0.00151 0.02389 0.02594 2.63844 R2 2.65709 -0.00301 -0.00025 -0.00725 -0.00698 2.65011 R3 2.05253 -0.00096 -0.00327 -0.00527 -0.00854 2.04399 R4 2.64086 0.00012 -0.02911 -0.01111 -0.04019 2.60067 R5 2.06236 0.00091 -0.00406 0.00115 -0.00292 2.05945 R6 2.71301 -0.00173 -0.01393 -0.01443 -0.02990 2.68310 R7 3.01240 -0.04735 -0.01685 -0.11703 -0.13156 2.88084 R8 2.70665 0.00121 0.00075 0.00287 0.00309 2.70974 R9 2.60889 0.01128 -0.01504 0.01565 -0.00285 2.60603 R10 2.60509 0.00610 0.00253 0.01517 0.01768 2.62278 R11 2.05282 -0.00061 -0.00293 -0.00407 -0.00700 2.04582 R12 2.05962 -0.00068 -0.00203 -0.00370 -0.00573 2.05388 R13 2.31293 0.01273 0.01269 0.05684 0.06953 2.38246 R14 2.99787 0.05628 0.03367 0.08207 0.11929 3.11716 R15 2.43016 0.00337 -0.00772 0.02465 0.01693 2.44709 R16 2.21987 -0.00599 0.00082 -0.01216 -0.01134 2.20853 R17 2.91188 -0.01339 0.01185 -0.01172 -0.00229 2.90959 R18 2.36368 -0.01635 -0.00781 -0.05167 -0.05948 2.30420 R19 2.85050 0.01314 0.01391 0.02944 0.04372 2.89422 R20 2.73985 0.00998 -0.07054 -0.01020 -0.08073 2.65911 A1 2.08379 -0.00231 -0.00381 -0.00965 -0.01325 2.07054 A2 2.10709 0.00080 0.00004 0.00235 0.00228 2.10938 A3 2.09230 0.00151 0.00377 0.00729 0.01095 2.10325 A4 2.13865 -0.00241 -0.00122 -0.00990 -0.01145 2.12720 A5 2.08087 -0.00057 0.00164 -0.00710 -0.00529 2.07558 A6 2.06366 0.00298 -0.00043 0.01700 0.01673 2.08039 A7 2.07356 0.00584 0.01529 0.02725 0.04215 2.11571 A8 2.07275 -0.01097 -0.02378 -0.04375 -0.06570 2.00705 A9 2.13687 0.00513 0.00849 0.01643 0.02328 2.16015 A10 2.05183 -0.00417 -0.00831 -0.01730 -0.02339 2.02845 A11 2.17523 0.00265 0.00717 -0.00094 -0.00130 2.17393 A12 2.05611 0.00151 0.00114 0.01818 0.02447 2.08058 A13 2.12558 0.00163 -0.00044 0.00331 0.00143 2.12701 A14 2.06419 -0.00025 0.00097 0.00213 0.00381 2.06800 A15 2.09341 -0.00137 -0.00053 -0.00545 -0.00526 2.08815 A16 2.09295 0.00142 -0.00151 0.00623 0.00435 2.09730 A17 2.08300 -0.00022 0.00153 0.00002 0.00173 2.08473 A18 2.10724 -0.00120 -0.00002 -0.00625 -0.00608 2.10116 A19 2.29013 0.00547 0.00350 0.04793 0.05001 2.34014 A20 2.04251 0.00541 0.00437 0.03417 0.04087 2.08338 A21 1.51642 -0.00122 0.03210 0.01178 0.04298 1.55939 A22 1.95054 -0.01088 -0.00787 -0.08212 -0.09090 1.85963 A23 0.77398 0.00673 -0.02854 0.03713 0.00909 0.78307 A24 2.03365 0.00619 0.01341 0.04943 0.06117 2.09482 A25 2.00550 0.00005 -0.00969 -0.01671 -0.01367 1.99183 A26 2.24274 -0.00663 -0.00408 -0.04063 -0.06720 2.17554 A27 0.99115 -0.00464 -0.00176 -0.00170 0.02723 1.01838 A28 1.26648 0.00132 0.00146 0.03981 0.09799 1.36447 A29 1.93890 -0.01635 -0.02542 -0.06471 -0.08839 1.85051 A30 1.82300 0.00759 0.00731 0.02651 0.03294 1.85594 A31 2.52042 0.00875 0.01806 0.03780 0.05497 2.57539 A32 2.26733 0.00309 0.01506 0.03161 0.03884 2.30617 A33 3.55893 0.00419 0.03647 0.04596 0.08384 3.64277 A34 3.02480 0.00155 0.01165 0.04773 0.08840 3.11320 A35 3.12386 -0.00162 -0.00227 -0.03785 -0.03951 3.08436 A36 2.99121 -0.01441 -0.02547 -0.37333 -0.38674 2.60447 D1 0.00115 0.00025 0.00036 0.00597 0.00626 0.00740 D2 -3.13865 0.00043 0.00068 0.00926 0.00935 -3.12930 D3 3.14116 0.00002 -0.00004 0.00068 0.00087 -3.14116 D4 0.00137 0.00020 0.00028 0.00396 0.00396 0.00533 D5 -0.00191 -0.00023 -0.00040 -0.00454 -0.00458 -0.00650 D6 3.14027 -0.00020 -0.00036 -0.00491 -0.00513 3.13514 D7 3.14125 0.00000 -0.00001 0.00072 0.00080 -3.14114 D8 0.00024 0.00003 0.00004 0.00035 0.00025 0.00049 D9 0.00264 0.00018 0.00046 0.00249 0.00254 0.00518 D10 -3.13448 0.00099 0.00160 0.02259 0.02279 -3.11169 D11 -3.14074 -0.00001 0.00014 -0.00079 -0.00059 -3.14132 D12 0.00533 0.00081 0.00128 0.01932 0.01967 0.02499 D13 -0.00547 -0.00058 -0.00116 -0.01178 -0.01214 -0.01760 D14 3.14076 0.00001 0.00011 0.00570 0.00642 -3.13600 D15 3.13148 -0.00147 -0.00236 -0.03283 -0.03445 3.09703 D16 -0.00548 -0.00088 -0.00109 -0.01534 -0.01589 -0.02137 D17 -0.01159 -0.00137 -0.00251 -0.02740 -0.02931 -0.04090 D18 3.13454 -0.00121 -0.00166 -0.02345 -0.02359 3.11095 D19 0.01067 0.00041 0.00062 0.01439 0.01592 0.02659 D20 3.13465 -0.00052 -0.00133 -0.00655 -0.00852 3.12613 D21 -0.00241 -0.00036 -0.00047 -0.00260 -0.00279 -0.00520 D22 -3.12627 0.00126 0.00180 0.03525 0.03671 -3.08956 D23 0.00484 0.00060 0.00113 0.01336 0.01367 0.01851 D24 -3.13853 0.00033 0.00069 0.00836 0.00872 -3.12981 D25 -3.14106 0.00005 -0.00006 -0.00295 -0.00390 3.13822 D26 -0.00125 -0.00021 -0.00049 -0.00794 -0.00886 -0.01011 D27 3.10005 -0.00624 -0.00975 -0.13559 -0.14054 2.95951 D28 0.00857 0.00145 0.00167 0.01786 0.01803 0.02661 D29 -0.03690 -0.00563 -0.00847 -0.11798 -0.12135 -0.15824 D30 -3.12838 0.00206 0.00295 0.03547 0.03723 -3.09115 D31 -0.00116 -0.00021 -0.00036 -0.00531 -0.00564 -0.00680 D32 3.13983 -0.00023 -0.00041 -0.00494 -0.00509 3.13474 D33 -3.14094 0.00006 0.00008 -0.00024 -0.00064 -3.14159 D34 0.00005 0.00003 0.00004 0.00013 -0.00009 -0.00004 D35 0.00543 0.00075 0.00102 0.01353 0.01370 0.01913 D36 3.11355 0.00077 0.00055 0.00711 0.00758 3.12113 D37 -3.13249 0.00084 0.00171 0.01645 0.01772 -3.11478 D38 -0.02437 0.00087 0.00124 0.01004 0.01160 -0.01277 D39 -0.00468 -0.00089 -0.00092 -0.00372 -0.00296 -0.00764 D40 -3.08897 0.00743 0.01203 0.16853 0.15955 -2.92942 D41 3.01171 -0.01202 -0.02174 -0.30866 -0.30750 2.70421 D42 -0.00232 -0.00014 -0.00042 -0.01147 -0.01177 -0.01409 D43 -3.08821 0.00040 0.00149 0.00179 0.00338 -3.08483 Item Value Threshold Converged? Maximum Force 0.056283 0.000450 NO RMS Force 0.009050 0.000300 NO Maximum Displacement 0.601532 0.001800 NO RMS Displacement 0.086627 0.001200 NO Predicted change in Energy=-2.349359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740535 -2.148631 0.023330 2 6 0 -3.344802 -2.114916 0.036690 3 6 0 -2.646232 -0.929261 0.022833 4 6 0 -3.318785 0.320982 0.000420 5 6 0 -4.751473 0.269264 -0.029386 6 6 0 -5.441744 -0.934728 -0.014131 7 1 0 -0.342457 -2.060714 0.026252 8 1 0 -5.272882 -3.090122 0.034958 9 1 0 -2.795008 -3.055722 0.054054 10 6 0 -1.129000 -1.075780 -0.000741 11 6 0 -2.689079 1.547690 -0.020780 12 1 0 -5.301339 1.201378 -0.058325 13 1 0 -6.528426 -0.945698 -0.031025 14 1 0 -3.307291 2.518972 -0.221507 15 16 0 -0.186534 0.276567 -0.062890 16 8 0 -1.151987 1.465478 -0.055778 17 8 0 1.147832 -0.169765 -0.045528 18 1 0 -2.370456 2.620443 0.463414 19 1 0 -1.268581 -2.362848 -0.029892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.423421 1.376216 0.000000 4 C 2.849718 2.436307 1.419837 0.000000 5 C 2.418495 2.769007 2.423062 1.433931 0.000000 6 C 1.402375 2.406780 2.795761 2.466572 1.387914 7 H 4.398958 3.002853 2.566627 3.812043 4.987115 8 H 1.081634 2.160676 3.401287 3.931326 3.400218 9 H 2.146820 1.089813 2.131887 3.417506 3.858788 10 C 3.767596 2.447649 1.524473 2.597326 3.864230 11 C 4.227672 3.721284 2.477705 1.379054 2.426503 12 H 3.397607 3.851606 3.405261 2.170039 1.082602 13 H 2.155587 3.392214 3.882602 3.450690 2.152603 14 H 4.888830 4.641228 3.519519 2.209195 2.680253 15 S 5.160228 3.962798 2.740709 3.133205 4.565067 16 O 5.093695 4.199549 2.823778 2.451131 3.793142 17 O 6.212368 4.896339 3.869939 4.493730 5.915640 18 H 5.343690 4.853357 3.587557 2.530062 3.382327 19 H 3.478964 2.092032 1.988938 3.377455 4.365610 6 7 8 9 10 6 C 0.000000 7 H 5.222279 0.000000 8 H 2.162556 5.036749 0.000000 9 H 3.392414 2.646850 2.478186 0.000000 10 C 4.315070 1.260743 4.607668 2.588195 0.000000 11 C 3.706698 4.304581 5.309279 4.605238 3.052350 12 H 2.141172 5.936237 4.292608 4.941379 4.753649 13 H 1.086869 6.285917 2.485820 4.289272 5.401077 14 H 4.065334 5.461241 5.949056 5.604960 4.209030 15 S 5.393222 2.344171 6.100418 4.233433 1.649529 16 O 4.915764 3.618852 6.143574 4.811738 2.541957 17 O 6.633902 2.408692 7.054114 4.887191 2.450884 18 H 4.722299 5.120265 6.420141 5.706721 3.926667 19 H 4.410789 0.975778 4.070326 1.678421 1.294943 11 12 13 14 15 11 C 0.000000 12 H 2.635384 0.000000 13 H 4.577955 2.473140 0.000000 14 H 1.168704 2.395602 4.734547 0.000000 15 S 2.807179 5.197743 6.458679 3.846123 0.000000 16 O 1.539687 4.157750 5.892409 2.404715 1.531554 17 O 4.203825 6.593330 7.715388 5.206573 1.407141 18 H 1.219330 3.297884 5.500050 1.164935 3.246577 19 H 4.160553 5.382161 5.447411 5.293886 2.852793 16 17 18 19 16 O 0.000000 17 O 2.821930 0.000000 18 H 1.757320 4.519140 0.000000 19 H 3.830188 3.263266 5.127443 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 -2.904543 -1.180404 0.003547 2 6 0 -1.550611 -1.520545 0.027199 3 6 0 -0.560897 -0.564287 0.029951 4 6 0 -0.875213 0.820242 0.014995 5 6 0 -2.269405 1.153021 -0.025541 6 6 0 -3.256028 0.176866 -0.027016 7 1 0 1.357299 -2.269580 0.038720 8 1 0 -3.668894 -1.945712 0.002146 9 1 0 -1.271980 -2.574068 0.039262 10 6 0 0.862380 -1.110269 0.015770 11 6 0 0.059161 1.834497 0.010316 12 1 0 -2.550315 2.198274 -0.049265 13 1 0 -4.306025 0.456466 -0.051772 14 1 0 -0.275531 2.937035 -0.185287 15 16 0 2.132073 -0.058105 -0.026390 16 8 0 1.518845 1.345272 -0.014515 17 8 0 3.298734 -0.844515 -0.003881 18 1 0 0.647866 2.779607 0.507265 19 1 0 0.384710 -2.313132 -0.026991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3913859 0.6828466 0.5315858 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 338.8853797705 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000147 -0.000425 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) = 0.171628967185 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0050 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 -0.004641291 0.006964248 -0.000451053 2 6 -0.018649067 -0.022461863 -0.001021279 3 6 0.052473492 0.016673787 0.000487862 4 6 -0.036182654 -0.032101635 0.010750961 5 6 0.015229482 0.003874695 0.000559161 6 6 0.000944068 -0.009249129 0.000191629 7 1 -0.005069292 0.000792282 0.004554085 8 1 -0.000410946 -0.001448615 0.000299661 9 1 -0.001011165 -0.003324874 0.000264273 10 6 -0.062675337 -0.023971651 0.000985169 11 6 0.053807387 0.069370780 0.014402553 12 1 -0.001189242 0.001470937 -0.000121748 13 1 -0.000651850 0.000719490 -0.000012719 14 1 0.007548648 -0.010758624 -0.033493445 15 16 0.001752572 0.042609713 -0.001098116 16 8 -0.042716973 0.003626806 -0.022391490 17 8 0.039632916 -0.019969395 -0.000465994 18 1 -0.013721663 -0.021645763 0.030599280 19 1 0.015530915 -0.001171190 -0.004038788 ------------------------------------------------------------------- Cartesian Forces: Max 0.069370780 RMS 0.022362528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043911519 RMS 0.011764144 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.14D-02 DEPred=-2.35D-02 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.4270D+00 1.9831D+00 Trust test= 1.76D+00 RLast= 6.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.75371 0.00321 0.01209 0.01597 0.01809 Eigenvalues --- 0.01817 0.01836 0.02014 0.02024 0.02124 Eigenvalues --- 0.02155 0.02205 0.02288 0.02416 0.03190 Eigenvalues --- 0.04172 0.05439 0.08419 0.09613 0.15948 Eigenvalues --- 0.15999 0.16000 0.16000 0.16190 0.18895 Eigenvalues --- 0.21467 0.22001 0.22657 0.23066 0.24139 Eigenvalues --- 0.24773 0.26877 0.29396 0.30438 0.33638 Eigenvalues --- 0.33655 0.33680 0.33685 0.33733 0.35356 Eigenvalues --- 0.36237 0.38818 0.39742 0.40791 0.42295 Eigenvalues --- 0.43275 0.47935 0.48358 0.51954 0.74306 Eigenvalues --- 1.12349 RFO step: Lambda=-7.60267417D-01 EMin=-7.53708456D-01 I= 1 Eig= -7.54D-01 Dot1= 4.21D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.21D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.65D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10651596 RMS(Int)= 0.00602510 Iteration 2 RMS(Cart)= 0.00702295 RMS(Int)= 0.00190352 Iteration 3 RMS(Cart)= 0.00004936 RMS(Int)= 0.00190319 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00190319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00178 0.00000 -0.04908 -0.04917 2.58928 R2 2.65011 -0.00552 0.00000 -0.01036 -0.01078 2.63933 R3 2.04399 0.00147 0.00000 0.01512 0.01512 2.05911 R4 2.60067 0.03224 0.00000 0.16048 0.16080 2.76147 R5 2.05945 0.00236 0.00000 0.00648 0.00648 2.06592 R6 2.68310 0.00637 0.00000 0.04583 0.04626 2.72936 R7 2.88084 -0.02395 0.00000 0.15643 0.15697 3.03780 R8 2.70974 -0.01115 0.00000 -0.06516 -0.06508 2.64465 R9 2.60603 0.03858 0.00000 0.13191 0.13137 2.73741 R10 2.62278 0.00496 0.00000 -0.01477 -0.01510 2.60768 R11 2.04582 0.00187 0.00000 0.01509 0.01509 2.06091 R12 2.05388 0.00064 0.00000 0.00866 0.00866 2.06254 R13 2.38246 -0.00368 0.00000 -0.11673 -0.11673 2.26573 R14 3.11716 0.04037 0.00000 -0.11996 -0.11943 2.99772 R15 2.44709 -0.00042 0.00000 -0.03953 -0.03953 2.40756 R16 2.20853 -0.00718 0.00000 -0.00546 -0.00546 2.20307 R17 2.90959 -0.02925 0.00000 -0.07556 -0.07609 2.83350 R18 2.30420 -0.01048 0.00000 0.04513 0.04513 2.34933 R19 2.89422 0.01309 0.00000 -0.02624 -0.02634 2.86788 R20 2.65911 0.04391 0.00000 0.18221 0.18221 2.84132 A1 2.07054 0.00114 0.00000 0.02273 0.02215 2.09269 A2 2.10938 -0.00094 0.00000 -0.01116 -0.01087 2.09850 A3 2.10325 -0.00020 0.00000 -0.01159 -0.01129 2.09195 A4 2.12720 -0.00221 0.00000 0.00697 0.00711 2.13432 A5 2.07558 -0.00153 0.00000 -0.00558 -0.00565 2.06994 A6 2.08039 0.00374 0.00000 -0.00141 -0.00148 2.07891 A7 2.11571 -0.00940 0.00000 -0.09188 -0.09130 2.02441 A8 2.00705 0.01173 0.00000 0.13922 0.13878 2.14583 A9 2.16015 -0.00239 0.00000 -0.04758 -0.04777 2.11238 A10 2.02845 0.00443 0.00000 0.05343 0.05441 2.08286 A11 2.17393 -0.00144 0.00000 -0.01635 -0.01760 2.15633 A12 2.08058 -0.00301 0.00000 -0.03715 -0.03688 2.04370 A13 2.12701 0.00363 0.00000 0.00864 0.00831 2.13532 A14 2.06800 -0.00153 0.00000 -0.00697 -0.00682 2.06119 A15 2.08815 -0.00211 0.00000 -0.00169 -0.00153 2.08662 A16 2.09730 0.00238 0.00000 -0.00003 -0.00086 2.09644 A17 2.08473 -0.00044 0.00000 0.00107 0.00148 2.08621 A18 2.10116 -0.00193 0.00000 -0.00103 -0.00062 2.10053 A19 2.34014 -0.00054 0.00000 -0.05291 -0.05343 2.28671 A20 2.08338 0.00392 0.00000 -0.01473 -0.01411 2.06927 A21 1.55939 0.01139 0.00000 0.08883 0.08873 1.64813 A22 1.85963 -0.00338 0.00000 0.06764 0.06753 1.92717 A23 0.78307 -0.01156 0.00000 -0.13967 -0.13924 0.64382 A24 2.09482 -0.00419 0.00000 -0.07074 -0.07173 2.02309 A25 1.99183 0.00285 0.00000 0.01807 0.02004 2.01187 A26 2.17554 -0.00329 0.00000 0.02976 0.02365 2.19919 A27 1.01838 0.01391 0.00000 0.11472 0.12095 1.13933 A28 1.36447 0.01815 0.00000 0.08274 0.09483 1.45929 A29 1.85051 -0.00460 0.00000 0.08128 0.08148 1.93198 A30 1.85594 -0.00606 0.00000 -0.08598 -0.08607 1.76987 A31 2.57539 0.01061 0.00000 0.00442 0.00434 2.57973 A32 2.30617 0.00154 0.00000 -0.02125 -0.02275 2.28342 A33 3.64277 0.01532 0.00000 0.07410 0.07462 3.71739 A34 3.11320 0.00972 0.00000 0.04399 0.04922 3.16242 A35 3.08436 -0.00492 0.00000 -0.02407 -0.02380 3.06056 A36 2.60447 -0.03952 0.00000 -0.18258 -0.17744 2.42704 D1 0.00740 0.00059 0.00000 0.00249 0.00230 0.00970 D2 -3.12930 0.00122 0.00000 0.00585 0.00559 -3.12371 D3 -3.14116 -0.00005 0.00000 -0.00051 -0.00055 3.14148 D4 0.00533 0.00058 0.00000 0.00285 0.00275 0.00807 D5 -0.00650 -0.00070 0.00000 -0.00337 -0.00333 -0.00983 D6 3.13514 -0.00054 0.00000 -0.00242 -0.00229 3.13285 D7 -3.14114 -0.00006 0.00000 -0.00039 -0.00050 3.14154 D8 0.00049 0.00010 0.00000 0.00057 0.00054 0.00104 D9 0.00518 0.00058 0.00000 0.00293 0.00273 0.00790 D10 -3.11169 0.00291 0.00000 0.01426 0.01397 -3.09772 D11 -3.14132 -0.00007 0.00000 -0.00045 -0.00059 3.14127 D12 0.02499 0.00226 0.00000 0.01088 0.01065 0.03564 D13 -0.01760 -0.00166 0.00000 -0.00803 -0.00777 -0.02538 D14 -3.13600 -0.00056 0.00000 -0.00413 -0.00393 -3.13993 D15 3.09703 -0.00401 0.00000 -0.01778 -0.01604 3.08099 D16 -0.02137 -0.00291 0.00000 -0.01388 -0.01219 -0.03356 D17 -0.04090 -0.00364 0.00000 -0.01644 -0.01652 -0.05742 D18 3.11095 -0.00358 0.00000 -0.01690 -0.01652 3.09443 D19 0.02659 0.00134 0.00000 0.00717 0.00727 0.03387 D20 3.12613 -0.00113 0.00000 -0.00418 -0.00422 3.12191 D21 -0.00520 -0.00107 0.00000 -0.00463 -0.00423 -0.00943 D22 -3.08956 0.00385 0.00000 0.01944 0.01957 -3.07000 D23 0.01851 0.00171 0.00000 0.00821 0.00819 0.02671 D24 -3.12981 0.00086 0.00000 0.00397 0.00403 -3.12579 D25 3.13822 0.00069 0.00000 0.00474 0.00476 -3.14020 D26 -0.01011 -0.00016 0.00000 0.00050 0.00059 -0.00951 D27 2.95951 -0.01837 0.00000 -0.08626 -0.08178 2.87773 D28 0.02661 0.00472 0.00000 0.02155 0.02022 0.04683 D29 -0.15824 -0.01733 0.00000 -0.08337 -0.07914 -0.23738 D30 -3.09115 0.00576 0.00000 0.02443 0.02286 -3.06829 D31 -0.00680 -0.00049 0.00000 -0.00202 -0.00185 -0.00865 D32 3.13474 -0.00065 0.00000 -0.00298 -0.00290 3.13184 D33 -3.14159 0.00036 0.00000 0.00228 0.00240 -3.13919 D34 -0.00004 0.00020 0.00000 0.00132 0.00135 0.00131 D35 0.01913 0.00251 0.00000 0.01260 0.01193 0.03105 D36 3.12113 0.00230 0.00000 0.00876 0.00850 3.12963 D37 -3.11478 0.00256 0.00000 0.01281 0.01249 -3.10228 D38 -0.01277 0.00234 0.00000 0.00897 0.00907 -0.00371 D39 -0.00764 -0.00282 0.00000 -0.01246 -0.01255 -0.02018 D40 -2.92942 0.02158 0.00000 0.11500 0.11446 -2.81496 D41 2.70421 -0.03262 0.00000 -0.16550 -0.16135 2.54286 D42 -0.01409 -0.00052 0.00000 -0.00470 -0.00397 -0.01806 D43 -3.08483 0.00118 0.00000 0.00446 0.00437 -3.08045 Item Value Threshold Converged? Maximum Force 0.043912 0.000450 NO RMS Force 0.011764 0.000300 NO Maximum Displacement 0.592616 0.001800 NO RMS Displacement 0.106395 0.001200 NO Predicted change in Energy=-1.774168D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820378 -2.139933 0.034406 2 6 0 -3.451539 -2.197336 0.054268 3 6 0 -2.619518 -0.996208 0.033137 4 6 0 -3.326381 0.262880 0.000117 5 6 0 -4.725282 0.263054 -0.040483 6 6 0 -5.464634 -0.901891 -0.019222 7 1 0 -0.253550 -1.972847 0.033208 8 1 0 -5.408316 -3.057189 0.051072 9 1 0 -2.969214 -3.178108 0.079209 10 6 0 -1.013162 -1.045921 -0.003219 11 6 0 -2.665391 1.551587 -0.026159 12 1 0 -5.237862 1.224857 -0.080122 13 1 0 -6.555148 -0.863508 -0.043082 14 1 0 -3.332172 2.460203 -0.324401 15 16 0 -0.213843 0.321579 -0.089627 16 8 0 -1.167774 1.501873 -0.080359 17 8 0 1.208911 -0.164649 -0.082475 18 1 0 -2.468544 2.582070 0.640871 19 1 0 -0.954982 -2.317925 -0.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370185 0.000000 3 C 2.480301 1.461305 0.000000 4 C 2.829614 2.463992 1.444316 0.000000 5 C 2.406034 2.772168 2.454669 1.399490 0.000000 6 C 1.396672 2.395022 2.847161 2.434994 1.379924 7 H 4.569883 3.205928 2.559615 3.800244 5.000107 8 H 1.089636 2.137366 3.467760 3.919172 3.391007 9 H 2.122880 1.093240 2.210225 3.460379 3.865190 10 C 3.961461 2.697174 1.607536 2.657809 3.936323 11 C 4.274922 3.831307 2.548898 1.448572 2.429747 12 H 3.392525 3.862695 3.435358 2.141402 1.090585 13 H 2.155155 3.379491 3.938604 3.419876 2.148851 14 H 4.848170 4.674431 3.547180 2.221165 2.617027 15 S 5.224423 4.104670 2.745707 3.114384 4.512086 16 O 5.159209 4.349466 2.891514 2.490213 3.767244 17 O 6.345686 5.086286 3.919403 4.556146 5.949734 18 H 5.310013 4.914581 3.632659 2.554426 3.306803 19 H 3.870310 2.501445 2.126910 3.505158 4.569095 6 7 8 9 10 6 C 0.000000 7 H 5.320253 0.000000 8 H 2.157179 5.267611 0.000000 9 H 3.379049 2.971465 2.442260 0.000000 10 C 4.453830 1.198970 4.833790 2.894677 0.000000 11 C 3.722279 4.271081 5.363806 4.740614 3.078544 12 H 2.139671 5.922966 4.287445 4.955628 4.796920 13 H 1.091450 6.398952 2.477160 4.269807 5.545130 14 H 3.993020 5.409041 5.907027 5.664379 4.215906 15 S 5.391906 2.298055 6.198260 4.457397 1.586327 16 O 4.923904 3.594771 6.227722 5.017257 2.553646 17 O 6.714442 2.328466 7.223040 5.154008 2.391763 18 H 4.642226 5.101247 6.386812 5.809112 3.961731 19 H 4.726816 0.785640 4.515303 2.193745 1.274025 11 12 13 14 15 11 C 0.000000 12 H 2.593698 0.000000 13 H 4.578556 2.469389 0.000000 14 H 1.165816 2.284165 4.638294 0.000000 15 S 2.743544 5.104583 6.451259 3.788509 0.000000 16 O 1.499423 4.079505 5.883895 2.379616 1.517617 17 O 4.237789 6.594817 7.795548 5.250696 1.503562 18 H 1.243212 3.167172 5.388889 1.300944 3.275229 19 H 4.230719 5.558380 5.785948 5.344109 2.741942 16 17 18 19 16 O 0.000000 17 O 2.902745 0.000000 18 H 1.838207 4.646652 0.000000 19 H 3.825882 3.052936 5.174117 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 -2.984511 -1.137329 0.002484 2 6 0 -1.683505 -1.565774 0.037510 3 6 0 -0.555607 -0.636675 0.043303 4 6 0 -0.892282 0.767661 0.020065 5 6 0 -2.237482 1.149459 -0.036865 6 6 0 -3.266373 0.229916 -0.040929 7 1 0 1.454686 -2.221023 0.057023 8 1 0 -3.800205 -1.859782 -0.000857 9 1 0 -1.486938 -2.641071 0.054034 10 6 0 0.976856 -1.121849 0.025005 11 6 0 0.094996 1.827681 0.019971 12 1 0 -2.468101 2.214906 -0.068711 13 1 0 -4.304725 0.564262 -0.076973 14 1 0 -0.294545 2.886717 -0.272995 15 16 0 2.119588 -0.023079 -0.032466 16 8 0 1.523113 1.372326 -0.017438 17 8 0 3.355875 -0.878655 -0.015661 18 1 0 0.554911 2.758397 0.703946 19 1 0 0.687061 -2.361051 -0.034481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3593537 0.6654154 0.5198040 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5050749627 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000529 0.000215 0.001789 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.180319366747 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0053 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 -0.012694163 -0.001272749 -0.000485912 2 6 0.059246448 0.026195982 -0.001604015 3 6 0.017392917 -0.004757388 -0.001160489 4 6 0.034953828 -0.019534850 0.011242850 5 6 -0.006479256 0.007496171 0.000746898 6 6 -0.011254703 -0.003208656 -0.000096313 7 1 0.110520157 0.014903371 0.016477940 8 1 -0.000254401 -0.000257093 0.000312541 9 1 0.000751935 0.004333587 0.000389989 10 6 -0.159075161 -0.029260807 0.003607018 11 6 0.024223907 0.062063128 0.029547319 12 1 -0.001883224 0.000191549 -0.000237231 13 1 0.000702469 0.000393238 -0.000071077 14 1 0.020996568 -0.018423053 -0.030563023 15 16 0.106163116 0.053516982 -0.002292617 16 8 -0.056244848 0.004256932 -0.025172649 17 8 -0.023504340 0.001924714 -0.001437817 18 1 -0.019794758 -0.042846239 0.015351352 19 1 -0.083766489 -0.055714820 -0.014554762 ------------------------------------------------------------------- Cartesian Forces: Max 0.159075161 RMS 0.038364812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105768021 RMS 0.023807007 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57903. Iteration 1 RMS(Cart)= 0.06135250 RMS(Int)= 0.00201098 Iteration 2 RMS(Cart)= 0.00235410 RMS(Int)= 0.00044064 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00044063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58928 0.01773 0.02847 0.00000 0.02849 2.61777 R2 2.63933 0.00434 0.00624 0.00000 0.00634 2.64567 R3 2.05911 0.00036 -0.00876 0.00000 -0.00876 2.05036 R4 2.76147 -0.04991 -0.09311 0.00000 -0.09318 2.66828 R5 2.06592 -0.00355 -0.00375 0.00000 -0.00375 2.06217 R6 2.72936 -0.02484 -0.02678 0.00000 -0.02689 2.70247 R7 3.03780 -0.07681 -0.09089 0.00000 -0.09102 2.94678 R8 2.64465 0.01412 0.03769 0.00000 0.03767 2.68232 R9 2.73741 -0.00272 -0.07607 0.00000 -0.07594 2.66147 R10 2.60768 0.00751 0.00874 0.00000 0.00882 2.61650 R11 2.06091 0.00106 -0.00874 0.00000 -0.00874 2.05217 R12 2.06254 -0.00069 -0.00501 0.00000 -0.00501 2.05753 R13 2.26573 0.05900 0.06759 0.00000 0.06759 2.33332 R14 2.99772 0.08164 0.06916 0.00000 0.06903 3.06675 R15 2.40756 0.05228 0.02289 0.00000 0.02289 2.43045 R16 2.20307 -0.01855 0.00316 0.00000 0.00316 2.20623 R17 2.83350 -0.02786 0.04406 0.00000 0.04419 2.87769 R18 2.34933 -0.03041 -0.02613 0.00000 -0.02613 2.32320 R19 2.86788 0.02236 0.01525 0.00000 0.01528 2.88316 R20 2.84132 -0.02287 -0.10550 0.00000 -0.10550 2.73582 A1 2.09269 -0.00226 -0.01282 0.00000 -0.01268 2.08001 A2 2.09850 0.00120 0.00630 0.00000 0.00622 2.10473 A3 2.09195 0.00106 0.00654 0.00000 0.00647 2.09842 A4 2.13432 -0.00075 -0.00412 0.00000 -0.00415 2.13016 A5 2.06994 0.00304 0.00327 0.00000 0.00329 2.07322 A6 2.07891 -0.00229 0.00086 0.00000 0.00088 2.07978 A7 2.02441 0.01876 0.05286 0.00000 0.05272 2.07713 A8 2.14583 -0.02964 -0.08036 0.00000 -0.08025 2.06558 A9 2.11238 0.01080 0.02766 0.00000 0.02770 2.14008 A10 2.08286 -0.00381 -0.03151 0.00000 -0.03175 2.05111 A11 2.15633 0.00534 0.01019 0.00000 0.01049 2.16682 A12 2.04370 -0.00155 0.02135 0.00000 0.02129 2.06499 A13 2.13532 -0.00458 -0.00481 0.00000 -0.00474 2.13059 A14 2.06119 0.00391 0.00395 0.00000 0.00391 2.06510 A15 2.08662 0.00066 0.00089 0.00000 0.00085 2.08747 A16 2.09644 -0.00740 0.00050 0.00000 0.00070 2.09714 A17 2.08621 0.00413 -0.00086 0.00000 -0.00096 2.08525 A18 2.10053 0.00327 0.00036 0.00000 0.00026 2.10079 A19 2.28671 0.05104 0.03094 0.00000 0.03107 2.31778 A20 2.06927 0.00630 0.00817 0.00000 0.00802 2.07729 A21 1.64813 -0.05408 -0.05138 0.00000 -0.05136 1.59677 A22 1.92717 -0.05738 -0.03910 0.00000 -0.03908 1.88808 A23 0.64382 0.10577 0.08063 0.00000 0.08052 0.72434 A24 2.02309 -0.00122 0.04153 0.00000 0.04173 2.06482 A25 2.01187 0.00490 -0.01161 0.00000 -0.01209 1.99978 A26 2.19919 -0.01070 -0.01369 0.00000 -0.01215 2.18704 A27 1.13933 0.01494 -0.07003 0.00000 -0.07151 1.06782 A28 1.45929 0.02455 -0.05491 0.00000 -0.05776 1.40153 A29 1.93198 -0.02741 -0.04718 0.00000 -0.04722 1.88476 A30 1.76987 0.00573 0.04983 0.00000 0.04985 1.81973 A31 2.57973 0.02165 -0.00252 0.00000 -0.00250 2.57724 A32 2.28342 -0.00011 0.01318 0.00000 0.01355 2.29697 A33 3.71739 -0.04778 -0.04321 0.00000 -0.04334 3.67405 A34 3.16242 0.01372 -0.02850 0.00000 -0.02978 3.13264 A35 3.06056 -0.00821 0.01378 0.00000 0.01372 3.07429 A36 2.42704 -0.04122 0.10274 0.00000 0.10171 2.52875 D1 0.00970 0.00055 -0.00133 0.00000 -0.00129 0.00841 D2 -3.12371 0.00093 -0.00324 0.00000 -0.00318 -3.12689 D3 3.14148 0.00010 0.00032 0.00000 0.00033 -3.14138 D4 0.00807 0.00048 -0.00159 0.00000 -0.00157 0.00650 D5 -0.00983 -0.00045 0.00193 0.00000 0.00192 -0.00790 D6 3.13285 -0.00040 0.00132 0.00000 0.00129 3.13415 D7 3.14154 0.00000 0.00029 0.00000 0.00032 -3.14133 D8 0.00104 0.00004 -0.00031 0.00000 -0.00031 0.00072 D9 0.00790 0.00049 -0.00158 0.00000 -0.00154 0.00636 D10 -3.09772 0.00248 -0.00809 0.00000 -0.00805 -3.10577 D11 3.14127 0.00013 0.00034 0.00000 0.00038 -3.14154 D12 0.03564 0.00212 -0.00617 0.00000 -0.00613 0.02951 D13 -0.02538 -0.00135 0.00450 0.00000 0.00446 -0.02092 D14 -3.13993 -0.00056 0.00227 0.00000 0.00225 -3.13768 D15 3.08099 -0.00420 0.00929 0.00000 0.00890 3.08989 D16 -0.03356 -0.00341 0.00706 0.00000 0.00669 -0.02687 D17 -0.05742 -0.00758 0.00956 0.00000 0.00959 -0.04783 D18 3.09443 -0.00185 0.00957 0.00000 0.00950 3.10393 D19 0.03387 0.00635 -0.00421 0.00000 -0.00422 0.02964 D20 3.12191 -0.00560 0.00244 0.00000 0.00244 3.12435 D21 -0.00943 0.00014 0.00245 0.00000 0.00236 -0.00707 D22 -3.07000 0.00834 -0.01133 0.00000 -0.01136 -3.08136 D23 0.02671 0.00114 -0.00474 0.00000 -0.00475 0.02195 D24 -3.12579 0.00063 -0.00233 0.00000 -0.00235 -3.12814 D25 -3.14020 0.00051 -0.00276 0.00000 -0.00278 3.14020 D26 -0.00951 0.00000 -0.00034 0.00000 -0.00038 -0.00989 D27 2.87773 -0.01860 0.04735 0.00000 0.04642 2.92415 D28 0.04683 0.00493 -0.01171 0.00000 -0.01145 0.03538 D29 -0.23738 -0.01779 0.04582 0.00000 0.04496 -0.19243 D30 -3.06829 0.00575 -0.01324 0.00000 -0.01291 -3.08120 D31 -0.00865 -0.00032 0.00107 0.00000 0.00103 -0.00762 D32 3.13184 -0.00036 0.00168 0.00000 0.00166 3.13351 D33 -3.13919 0.00018 -0.00139 0.00000 -0.00143 -3.14061 D34 0.00131 0.00013 -0.00078 0.00000 -0.00079 0.00052 D35 0.03105 0.00091 -0.00691 0.00000 -0.00676 0.02429 D36 3.12963 0.00158 -0.00492 0.00000 -0.00487 3.12476 D37 -3.10228 0.00498 -0.00723 0.00000 -0.00717 -3.10945 D38 -0.00371 0.00565 -0.00525 0.00000 -0.00528 -0.00898 D39 -0.02018 -0.00304 0.00726 0.00000 0.00733 -0.01285 D40 -2.81496 0.02085 -0.06628 0.00000 -0.06623 -2.88119 D41 2.54286 -0.03204 0.09342 0.00000 0.09255 2.63542 D42 -0.01806 0.00089 0.00230 0.00000 0.00211 -0.01595 D43 -3.08045 0.00230 -0.00253 0.00000 -0.00252 -3.08297 Item Value Threshold Converged? Maximum Force 0.105768 0.000450 NO RMS Force 0.023807 0.000300 NO Maximum Displacement 0.341125 0.001800 NO RMS Displacement 0.061597 0.001200 NO Predicted change in Energy=-9.598690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.774521 -2.145394 0.027912 2 6 0 -3.389363 -2.150724 0.044082 3 6 0 -2.635245 -0.957094 0.027240 4 6 0 -3.322142 0.296936 0.000362 5 6 0 -4.740827 0.267042 -0.034248 6 6 0 -5.451839 -0.920915 -0.016470 7 1 0 -0.304388 -2.024650 0.029424 8 1 0 -5.330490 -3.077028 0.041635 9 1 0 -2.867751 -3.109023 0.064652 10 6 0 -1.079831 -1.064283 -0.001602 11 6 0 -2.679599 1.549995 -0.022802 12 1 0 -5.275381 1.211734 -0.067784 13 1 0 -6.540411 -0.911213 -0.036403 14 1 0 -3.319565 2.495887 -0.265211 15 16 0 -0.198161 0.296223 -0.074657 16 8 0 -1.158959 1.481366 -0.066203 17 8 0 1.173550 -0.166561 -0.061757 18 1 0 -2.408359 2.609052 0.539523 19 1 0 -1.135498 -2.348762 -0.035728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385262 0.000000 3 C 2.447153 1.411995 0.000000 4 C 2.841679 2.448974 1.430085 0.000000 5 C 2.413472 2.770954 2.436343 1.419422 0.000000 6 C 1.400028 2.402063 2.817165 2.453376 1.384592 7 H 4.471764 3.087585 2.563703 3.807551 4.993786 8 H 1.085003 2.150818 3.429091 3.926678 3.396508 9 H 2.136750 1.091255 2.164776 3.436737 3.862125 10 C 3.849728 2.552720 1.559370 2.623143 3.895688 11 C 4.248196 3.768761 2.507981 1.408387 2.427913 12 H 3.395633 3.856903 3.418064 2.157925 1.085963 13 H 2.155390 3.387029 3.905954 3.437765 2.150997 14 H 4.872813 4.657417 3.532266 2.214931 2.653503 15 S 5.187975 4.023111 2.742365 3.124882 4.542940 16 O 5.121965 4.263677 2.852059 2.467116 3.782245 17 O 6.269240 4.976774 3.890988 4.519948 5.930314 18 H 5.335281 4.885008 3.609891 2.543928 3.354792 19 H 3.645257 2.263956 2.046935 3.432555 4.454305 6 7 8 9 10 6 C 0.000000 7 H 5.264655 0.000000 8 H 2.160307 5.135109 0.000000 9 H 3.387020 2.783512 2.463054 0.000000 10 C 4.374383 1.234739 4.703308 2.716986 0.000000 11 C 3.713590 4.292137 5.332983 4.663636 3.064989 12 H 2.140552 5.932487 4.290511 4.948046 4.773602 13 H 1.088797 6.334986 2.482086 4.281239 5.462835 14 H 4.035220 5.441815 5.932567 5.632758 4.214345 15 S 5.393139 2.325633 6.142731 4.329182 1.622854 16 O 4.919577 3.609928 6.179987 4.899873 2.547697 17 O 6.668349 2.375944 7.126292 5.000618 2.426366 18 H 4.693886 5.114498 6.412351 5.756121 3.943500 19 H 4.546418 0.894448 4.258440 1.894406 1.286137 11 12 13 14 15 11 C 0.000000 12 H 2.618115 0.000000 13 H 4.578602 2.471475 0.000000 14 H 1.167488 2.348030 4.694095 0.000000 15 S 2.780678 5.159106 6.456276 3.823349 0.000000 16 O 1.522807 4.125243 5.889426 2.395219 1.525703 17 O 4.218393 6.594577 7.749861 5.226672 1.447731 18 H 1.229383 3.246712 5.458737 1.220942 3.257510 19 H 4.193414 5.460475 5.592819 5.319157 2.806432 16 17 18 19 16 O 0.000000 17 O 2.855920 0.000000 18 H 1.788737 4.571175 0.000000 19 H 3.830320 3.177165 5.150826 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 -2.938953 -1.162153 0.003172 2 6 0 -1.606737 -1.540739 0.031916 3 6 0 -0.558792 -0.594417 0.035849 4 6 0 -0.882088 0.798522 0.017304 5 6 0 -2.255859 1.152385 -0.030594 6 6 0 -3.260777 0.199900 -0.033133 7 1 0 1.398094 -2.250632 0.046873 8 1 0 -3.725470 -1.909560 0.000977 9 1 0 -1.362858 -2.604299 0.046087 10 6 0 0.910469 -1.116579 0.019953 11 6 0 0.074500 1.832198 0.014589 12 1 0 -2.515711 2.206444 -0.058008 13 1 0 -4.306171 0.502796 -0.062882 14 1 0 -0.284045 2.917649 -0.222622 15 16 0 2.126867 -0.043447 -0.029215 16 8 0 1.520837 1.356665 -0.015732 17 8 0 3.322936 -0.858888 -0.009187 18 1 0 0.614297 2.774004 0.591654 19 1 0 0.511234 -2.338177 -0.029628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3763364 0.6754468 0.5265073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8088289487 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 0.000075 0.000825 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000333 -0.000141 -0.000963 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) = 0.162789526037 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0048 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 -0.007055995 0.003502169 -0.000471739 2 6 0.017266460 0.002457037 -0.001320111 3 6 0.038209718 0.003271167 -0.000138160 4 6 -0.005958920 -0.025724863 0.011303622 5 6 0.006930891 0.005062789 0.000698630 6 6 -0.004247336 -0.006736417 0.000075612 7 1 0.033754891 -0.000812183 0.007486033 8 1 -0.000377167 -0.000964935 0.000313238 9 1 -0.000684275 0.000706218 0.000336866 10 6 -0.106840211 -0.026543031 0.001877510 11 6 0.041999450 0.066142934 0.020325540 12 1 -0.001477908 0.000955838 -0.000169651 13 1 -0.000081345 0.000600097 -0.000037896 14 1 0.013911748 -0.014683800 -0.033018304 15 16 0.049881738 0.045189198 -0.001040169 16 8 -0.049148114 0.003405959 -0.024305637 17 8 0.009530154 -0.009838528 -0.001095007 18 1 -0.018007855 -0.031486509 0.025626430 19 1 -0.017605924 -0.014503143 -0.006446808 ------------------------------------------------------------------- Cartesian Forces: Max 0.106840211 RMS 0.024584226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056945710 RMS 0.012735381 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.01219 0.01650 0.01808 0.01818 Eigenvalues --- 0.01837 0.02015 0.02023 0.02124 0.02155 Eigenvalues --- 0.02204 0.02288 0.02430 0.03255 0.04224 Eigenvalues --- 0.05435 0.07540 0.08856 0.14933 0.15942 Eigenvalues --- 0.15999 0.16000 0.16012 0.18440 0.21434 Eigenvalues --- 0.21972 0.22640 0.23114 0.23988 0.24672 Eigenvalues --- 0.25326 0.29291 0.29833 0.33431 0.33641 Eigenvalues --- 0.33670 0.33684 0.33735 0.34968 0.35388 Eigenvalues --- 0.38788 0.39415 0.40603 0.42285 0.43274 Eigenvalues --- 0.46810 0.48357 0.50518 0.60085 0.75553 Eigenvalues --- 1.12552 RFO step: Lambda=-9.38094129D-02 EMin= 2.67724347D-03 Quartic linear search produced a step of -0.00269. Iteration 1 RMS(Cart)= 0.07527476 RMS(Int)= 0.03459688 Iteration 2 RMS(Cart)= 0.03913276 RMS(Int)= 0.01332576 Iteration 3 RMS(Cart)= 0.00826546 RMS(Int)= 0.01170080 Iteration 4 RMS(Cart)= 0.00024960 RMS(Int)= 0.01169900 Iteration 5 RMS(Cart)= 0.00001017 RMS(Int)= 0.01169900 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.01169900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61777 0.00784 0.00006 0.02389 0.02447 2.64224 R2 2.64567 -0.00145 0.00001 -0.02323 -0.02267 2.62300 R3 2.05036 0.00103 -0.00002 -0.00176 -0.00177 2.04858 R4 2.66828 -0.00791 -0.00018 0.05081 0.05058 2.71887 R5 2.06217 -0.00094 -0.00001 0.00125 0.00124 2.06342 R6 2.70247 -0.00782 -0.00005 -0.02444 -0.02609 2.67638 R7 2.94678 -0.05039 -0.00018 -0.19777 -0.19640 2.75039 R8 2.68232 -0.00159 0.00007 -0.04336 -0.04376 2.63856 R9 2.66147 0.01904 -0.00015 0.12022 0.11719 2.77866 R10 2.61650 0.00566 0.00002 0.02880 0.02886 2.64536 R11 2.05217 0.00156 -0.00002 0.00161 0.00159 2.05377 R12 2.05753 0.00009 -0.00001 -0.00304 -0.00305 2.05447 R13 2.33332 0.02202 0.00013 0.06338 0.06351 2.39683 R14 3.06675 0.05695 0.00014 0.16792 0.17071 3.23746 R15 2.43045 0.01542 0.00004 0.02523 0.02528 2.45573 R16 2.20623 -0.01267 0.00001 -0.04422 -0.04422 2.16202 R17 2.87769 -0.02909 0.00009 -0.10251 -0.10390 2.77379 R18 2.32320 -0.01938 -0.00005 -0.10400 -0.10405 2.21914 R19 2.88316 0.01700 0.00003 0.07069 0.07136 2.95452 R20 2.73582 0.01216 -0.00021 0.05053 0.05032 2.78614 A1 2.08001 -0.00043 -0.00003 -0.00537 -0.00502 2.07499 A2 2.10473 0.00003 0.00001 -0.00343 -0.00362 2.10111 A3 2.09842 0.00039 0.00001 0.00875 0.00857 2.10699 A4 2.13016 -0.00155 -0.00001 -0.01699 -0.01727 2.11289 A5 2.07322 0.00050 0.00001 -0.01163 -0.01147 2.06176 A6 2.07978 0.00105 0.00000 0.02858 0.02870 2.10848 A7 2.07713 0.00388 0.00010 0.00482 0.00416 2.08129 A8 2.06558 -0.00805 -0.00016 -0.01892 -0.01701 2.04857 A9 2.14008 0.00411 0.00005 0.01336 0.01188 2.15196 A10 2.05111 0.00088 -0.00006 0.00427 0.00604 2.05715 A11 2.16682 0.00110 0.00002 -0.01999 -0.02606 2.14076 A12 2.06499 -0.00200 0.00004 0.01544 0.01967 2.08466 A13 2.13059 -0.00046 -0.00001 0.00816 0.00700 2.13759 A14 2.06510 0.00107 0.00001 0.00244 0.00300 2.06810 A15 2.08747 -0.00061 0.00000 -0.01067 -0.01009 2.07738 A16 2.09714 -0.00236 0.00000 0.00468 0.00456 2.10170 A17 2.08525 0.00180 0.00000 0.00547 0.00553 2.09078 A18 2.10079 0.00056 0.00000 -0.01015 -0.01009 2.09070 A19 2.31778 0.01439 0.00006 0.05784 0.05652 2.37430 A20 2.07729 0.00532 0.00002 0.06562 0.06726 2.14455 A21 1.59677 -0.01050 -0.00010 0.07190 0.07155 1.66831 A22 1.88808 -0.01972 -0.00008 -0.12351 -0.12387 1.76422 A23 0.72434 0.02537 0.00016 -0.00837 -0.00707 0.71727 A24 2.06482 -0.00283 0.00008 0.02508 0.00987 2.07469 A25 1.99978 0.00362 -0.00002 -0.00371 0.00429 2.00407 A26 2.18704 -0.00662 -0.00003 -0.08798 -0.09972 2.08732 A27 1.06782 0.01430 -0.00013 0.14139 0.18584 1.25367 A28 1.40153 0.02203 -0.00010 0.25189 0.31726 1.71879 A29 1.88476 -0.01494 -0.00009 -0.09924 -0.09731 1.78746 A30 1.81973 -0.00096 0.00010 -0.01136 -0.01218 1.80755 A31 2.57724 0.01587 0.00000 0.11015 0.10915 2.68639 A32 2.29697 0.00065 0.00002 0.04212 0.03722 2.33419 A33 3.67405 -0.00518 -0.00008 0.13752 0.13881 3.81287 A34 3.13264 0.01146 -0.00005 0.16648 0.19571 3.32835 A35 3.07429 -0.00567 0.00003 -0.06090 -0.05889 3.01540 A36 2.52875 -0.04163 0.00020 -0.45634 -0.42342 2.10533 D1 0.00841 0.00057 0.00000 0.00728 0.00684 0.01526 D2 -3.12689 0.00112 -0.00001 0.01405 0.01232 -3.11457 D3 -3.14138 0.00000 0.00000 -0.00006 0.00040 -3.14098 D4 0.00650 0.00055 0.00000 0.00671 0.00588 0.01238 D5 -0.00790 -0.00063 0.00000 -0.00788 -0.00704 -0.01495 D6 3.13415 -0.00049 0.00000 -0.00628 -0.00580 3.12835 D7 -3.14133 -0.00006 0.00000 -0.00051 -0.00052 3.14133 D8 0.00072 0.00008 0.00000 0.00108 0.00072 0.00144 D9 0.00636 0.00059 0.00000 0.00657 0.00535 0.01172 D10 -3.10577 0.00282 -0.00002 0.03389 0.03027 -3.07550 D11 -3.14154 0.00003 0.00000 -0.00036 -0.00041 3.14123 D12 0.02951 0.00227 -0.00001 0.02695 0.02450 0.05402 D13 -0.02092 -0.00161 0.00001 -0.01940 -0.01723 -0.03815 D14 -3.13768 -0.00062 0.00000 -0.00636 -0.00434 3.14117 D15 3.08989 -0.00416 0.00002 -0.04852 -0.04422 3.04566 D16 -0.02687 -0.00317 0.00001 -0.03548 -0.03133 -0.05820 D17 -0.04783 -0.00455 0.00002 -0.04732 -0.04602 -0.09385 D18 3.10393 -0.00306 0.00002 -0.04030 -0.03622 3.06771 D19 0.02964 0.00261 -0.00001 0.02060 0.02267 0.05232 D20 3.12435 -0.00221 0.00000 -0.01878 -0.01984 3.10451 D21 -0.00707 -0.00072 0.00001 -0.01176 -0.01004 -0.01711 D22 -3.08136 0.00495 -0.00002 0.04914 0.04885 -3.03251 D23 0.02195 0.00154 -0.00001 0.01945 0.01772 0.03968 D24 -3.12814 0.00080 0.00000 0.01018 0.00961 -3.11852 D25 3.14020 0.00065 -0.00001 0.00668 0.00459 -3.13839 D26 -0.00989 -0.00009 0.00000 -0.00259 -0.00352 -0.01340 D27 2.92415 -0.01891 0.00010 -0.21860 -0.19973 2.72442 D28 0.03538 0.00497 -0.00002 0.05627 0.04985 0.08523 D29 -0.19243 -0.01795 0.00009 -0.20531 -0.18645 -0.37887 D30 -3.08120 0.00593 -0.00003 0.06956 0.06313 -3.01806 D31 -0.00762 -0.00041 0.00000 -0.00579 -0.00548 -0.01310 D32 3.13351 -0.00055 0.00000 -0.00739 -0.00672 3.12679 D33 -3.14061 0.00032 0.00000 0.00353 0.00261 -3.13800 D34 0.00052 0.00018 0.00000 0.00193 0.00137 0.00189 D35 0.02429 0.00210 -0.00001 0.02713 0.02437 0.04866 D36 3.12476 0.00229 -0.00001 0.02515 0.02476 -3.13367 D37 -3.10945 0.00310 -0.00001 0.03180 0.03064 -3.07881 D38 -0.00898 0.00329 -0.00001 0.02983 0.03103 0.02205 D39 -0.01285 -0.00304 0.00001 -0.03666 -0.03226 -0.04511 D40 -2.88119 0.02199 -0.00013 0.24028 0.20079 -2.68040 D41 2.63542 -0.03336 0.00019 -0.36999 -0.32181 2.31361 D42 -0.01595 -0.00005 0.00001 -0.00290 -0.00138 -0.01732 D43 -3.08297 0.00150 0.00000 0.01390 0.01423 -3.06875 Item Value Threshold Converged? Maximum Force 0.056946 0.000450 NO RMS Force 0.012735 0.000300 NO Maximum Displacement 0.544137 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-8.306648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.774728 -2.144269 0.047563 2 6 0 -3.376902 -2.154758 0.078676 3 6 0 -2.624670 -0.928535 0.054927 4 6 0 -3.316123 0.306790 0.013592 5 6 0 -4.710546 0.272403 -0.049340 6 6 0 -5.434697 -0.925369 -0.025586 7 1 0 -0.324798 -1.974999 0.056680 8 1 0 -5.330608 -3.074771 0.066491 9 1 0 -2.869908 -3.121316 0.110271 10 6 0 -1.173935 -1.034259 0.004904 11 6 0 -2.623205 1.603434 -0.012224 12 1 0 -5.250476 1.214046 -0.103485 13 1 0 -6.520950 -0.900625 -0.063078 14 1 0 -3.165667 2.511061 -0.449134 15 16 0 -0.146431 0.329509 -0.134334 16 8 0 -1.160773 1.518915 -0.105326 17 8 0 1.205922 -0.257315 -0.157129 18 1 0 -2.696304 2.424138 0.824513 19 1 0 -1.143981 -2.331491 -0.066014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398211 0.000000 3 C 2.469982 1.438763 0.000000 4 C 2.852432 2.463158 1.416278 0.000000 5 C 2.419465 2.772383 2.409150 1.396266 0.000000 6 C 1.388029 2.399331 2.811182 2.451144 1.399864 7 H 4.453157 3.057472 2.526757 3.762505 4.929183 8 H 1.084064 2.159523 3.453775 3.936484 3.406093 9 H 2.141703 1.091913 2.207146 3.458376 3.864033 10 C 3.768242 2.472655 1.455442 2.527342 3.770666 11 C 4.321793 3.834101 2.532860 1.470403 2.475886 12 H 3.395207 3.859055 3.392729 2.139753 1.086806 13 H 2.146667 3.387917 3.898167 3.425587 2.157254 14 H 4.950543 4.700327 3.518178 2.257335 2.749195 15 S 5.251075 4.080796 2.785707 3.173223 4.565263 16 O 5.148102 4.294294 2.856341 2.475666 3.762687 17 O 6.274604 4.965699 3.894732 4.560290 5.941112 18 H 5.078763 4.688899 3.440612 2.350517 3.074207 19 H 3.637344 2.244572 2.043367 3.418342 4.415986 6 7 8 9 10 6 C 0.000000 7 H 5.217237 0.000000 8 H 2.153889 5.125206 0.000000 9 H 3.379169 2.791864 2.461530 0.000000 10 C 4.262262 1.268348 4.630919 2.691326 0.000000 11 C 3.781469 4.253540 5.405721 4.732771 3.009668 12 H 2.148745 5.870091 4.292932 4.950572 4.656695 13 H 1.087181 6.289747 2.482057 4.276870 5.349116 14 H 4.139679 5.333959 6.012849 5.667811 4.091753 15 S 5.436203 2.319280 6.205251 4.402880 1.713189 16 O 4.924155 3.596183 6.206367 4.949684 2.555586 17 O 6.675434 2.310682 7.121396 4.988626 2.508708 18 H 4.409157 5.056284 6.144278 5.593955 3.866507 19 H 4.515424 0.901777 4.254159 1.906233 1.299514 11 12 13 14 15 11 C 0.000000 12 H 2.657537 0.000000 13 H 4.633067 2.467300 0.000000 14 H 1.144090 2.479546 4.800683 0.000000 15 S 2.787867 5.180215 6.492518 3.738188 0.000000 16 O 1.467828 4.101051 5.881110 2.263218 1.563463 17 O 4.259765 6.622149 7.754175 5.182660 1.474362 18 H 1.174320 2.974777 5.144879 1.360159 3.436380 19 H 4.204120 5.425453 5.564097 5.261588 2.842657 16 17 18 19 16 O 0.000000 17 O 2.959548 0.000000 18 H 2.010443 4.835409 0.000000 19 H 3.850643 3.135690 5.081215 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 -2.955209 -1.164312 -0.005534 2 6 0 -1.613290 -1.552136 0.056423 3 6 0 -0.557926 -0.574359 0.070620 4 6 0 -0.889354 0.802142 0.035341 5 6 0 -2.239271 1.146179 -0.059123 6 6 0 -3.259931 0.188213 -0.072199 7 1 0 1.373736 -2.202849 0.105318 8 1 0 -3.741699 -1.910328 -0.015069 9 1 0 -1.386699 -2.619961 0.082526 10 6 0 0.811359 -1.067292 0.050999 11 6 0 0.127954 1.863756 0.047374 12 1 0 -2.503696 2.199149 -0.108930 13 1 0 -4.297919 0.505709 -0.133367 14 1 0 -0.138109 2.888748 -0.385690 15 16 0 2.171798 -0.030172 -0.041753 16 8 0 1.515339 1.388542 -0.014682 17 8 0 3.315947 -0.960041 -0.044672 18 1 0 0.257084 2.664732 0.896368 19 1 0 0.492255 -2.323604 -0.041689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3288859 0.6716222 0.5227686 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2101818658 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000264 0.000897 0.002161 Ang= -0.27 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) = 0.859577812832E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0025 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 0.012146915 -0.000203941 -0.000186455 2 6 0.004496989 0.013555437 -0.000435352 3 6 0.005086412 -0.018678621 0.000648733 4 6 0.006031878 -0.002705966 0.000140701 5 6 -0.006354420 0.001495552 0.001954924 6 6 -0.005030694 0.007785644 0.000000167 7 1 0.020335655 0.001211350 0.010956892 8 1 -0.000611268 -0.001844001 0.000339784 9 1 0.000196568 0.004831613 0.000426315 10 6 -0.031244992 -0.006737678 -0.000085173 11 6 0.014162879 0.042849070 0.031396866 12 1 -0.002549774 0.001420572 -0.000489337 13 1 -0.000570408 0.000993548 -0.000200626 14 1 0.016407711 -0.020601526 -0.031350333 15 16 0.038764386 0.014083385 -0.003808226 16 8 -0.041502344 0.009136946 -0.013344509 17 8 -0.021021210 -0.001980437 0.000616240 18 1 -0.000450165 -0.032388776 0.012891928 19 1 -0.008294117 -0.012222172 -0.009472539 ------------------------------------------------------------------- Cartesian Forces: Max 0.042849070 RMS 0.015023529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031851409 RMS 0.008663530 Search for a local minimum. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.68D-02 DEPred=-8.31D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6937D+00 Trust test= 9.25D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01801 0.01820 0.01824 0.01911 Eigenvalues --- 0.02014 0.02022 0.02119 0.02152 0.02204 Eigenvalues --- 0.02288 0.02465 0.02511 0.03366 0.04176 Eigenvalues --- 0.05355 0.07694 0.08881 0.13309 0.15934 Eigenvalues --- 0.15998 0.15999 0.16025 0.18502 0.19753 Eigenvalues --- 0.21970 0.21998 0.22678 0.23459 0.24679 Eigenvalues --- 0.25726 0.25998 0.29609 0.31001 0.33446 Eigenvalues --- 0.33642 0.33671 0.33687 0.33905 0.35778 Eigenvalues --- 0.38820 0.39416 0.40562 0.42062 0.43372 Eigenvalues --- 0.45535 0.47732 0.48479 0.55134 0.76289 Eigenvalues --- 1.12311 RFO step: Lambda=-2.66686241D-02 EMin= 1.18895946D-02 Quartic linear search produced a step of 0.42131. Iteration 1 RMS(Cart)= 0.07820675 RMS(Int)= 0.01332928 Iteration 2 RMS(Cart)= 0.01162127 RMS(Int)= 0.00664394 Iteration 3 RMS(Cart)= 0.00024345 RMS(Int)= 0.00663931 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00663931 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00663931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64224 -0.00310 0.01031 -0.01604 -0.00571 2.63653 R2 2.62300 0.00778 -0.00955 0.01664 0.00701 2.63001 R3 2.04858 0.00190 -0.00075 0.00862 0.00787 2.05646 R4 2.71887 -0.02166 0.02131 -0.01736 0.00403 2.72290 R5 2.06342 -0.00417 0.00052 -0.01143 -0.01091 2.05251 R6 2.67638 0.00103 -0.01099 0.01779 0.00678 2.68316 R7 2.75039 -0.01026 -0.08274 -0.00041 -0.08325 2.66714 R8 2.63856 0.00581 -0.01844 0.00362 -0.01481 2.62375 R9 2.77866 -0.00530 0.04937 0.01435 0.06356 2.84222 R10 2.64536 -0.00530 0.01216 -0.01213 -0.00005 2.64531 R11 2.05377 0.00252 0.00067 0.01076 0.01143 2.06520 R12 2.05447 0.00060 -0.00129 0.00342 0.00213 2.05661 R13 2.39683 0.01316 0.02676 0.01573 0.04248 2.43931 R14 3.23746 0.01819 0.07192 0.02443 0.09622 3.33368 R15 2.45573 0.01253 0.01065 0.03557 0.04622 2.50194 R16 2.16202 -0.01215 -0.01863 -0.03988 -0.05851 2.10350 R17 2.77379 -0.03185 -0.04377 -0.09605 -0.13957 2.63422 R18 2.21914 -0.01342 -0.04384 -0.04090 -0.08474 2.13440 R19 2.95452 0.00872 0.03006 0.01489 0.04514 2.99965 R20 2.78614 -0.01850 0.02120 -0.02191 -0.00071 2.78543 A1 2.07499 0.00416 -0.00211 0.02294 0.02080 2.09579 A2 2.10111 -0.00252 -0.00152 -0.01375 -0.01526 2.08585 A3 2.10699 -0.00164 0.00361 -0.00915 -0.00553 2.10146 A4 2.11289 0.00214 -0.00728 0.00849 0.00131 2.11420 A5 2.06176 0.00142 -0.00483 0.01238 0.00751 2.06927 A6 2.10848 -0.00356 0.01209 -0.02086 -0.00883 2.09965 A7 2.08129 -0.00145 0.00175 -0.03467 -0.03311 2.04818 A8 2.04857 0.00381 -0.00717 0.04474 0.03786 2.08642 A9 2.15196 -0.00242 0.00500 -0.01022 -0.00541 2.14654 A10 2.05715 0.00535 0.00255 0.03697 0.03977 2.09692 A11 2.14076 -0.00079 -0.01098 -0.00567 -0.01707 2.12369 A12 2.08466 -0.00456 0.00829 -0.03062 -0.02231 2.06236 A13 2.13759 -0.00540 0.00295 -0.01632 -0.01341 2.12418 A14 2.06810 0.00425 0.00126 0.01689 0.01816 2.08626 A15 2.07738 0.00114 -0.00425 -0.00059 -0.00481 2.07258 A16 2.10170 -0.00484 0.00192 -0.01745 -0.01566 2.08603 A17 2.09078 0.00343 0.00233 0.01472 0.01712 2.10791 A18 2.09070 0.00140 -0.00425 0.00272 -0.00146 2.08924 A19 2.37430 0.01183 0.02381 0.02870 0.04671 2.42101 A20 2.14455 -0.00246 0.02834 -0.01967 0.00821 2.15276 A21 1.66831 -0.00160 0.03014 -0.00659 0.02934 1.69766 A22 1.76422 -0.00943 -0.05219 -0.00988 -0.05745 1.70677 A23 0.71727 0.01493 -0.00298 0.06673 0.07560 0.79287 A24 2.07469 -0.00916 0.00416 -0.05867 -0.07260 2.00209 A25 2.00407 0.01087 0.00181 0.03086 0.03068 2.03476 A26 2.08732 -0.00932 -0.04201 -0.05580 -0.10884 1.97848 A27 1.25367 0.02765 0.07830 0.20595 0.31021 1.56387 A28 1.71879 0.00914 0.13366 -0.00625 0.15946 1.87825 A29 1.78746 -0.00166 -0.04100 0.02314 -0.01763 1.76983 A30 1.80755 -0.01312 -0.00513 -0.07713 -0.08233 1.72522 A31 2.68639 0.01474 0.04599 0.05356 0.09944 2.78583 A32 2.33419 -0.00380 0.01568 -0.02192 -0.00541 2.32878 A33 3.81287 -0.00406 0.05848 -0.02626 0.03755 3.85042 A34 3.32835 0.01849 0.08245 0.14728 0.23760 3.56596 A35 3.01540 -0.00715 -0.02481 -0.13921 -0.16066 2.85473 A36 2.10533 -0.01724 -0.17839 0.03590 -0.12266 1.98267 D1 0.01526 0.00023 0.00288 -0.00265 -0.00010 0.01516 D2 -3.11457 0.00046 0.00519 -0.00323 0.00070 -3.11387 D3 -3.14098 0.00006 0.00017 0.00043 0.00092 -3.14006 D4 0.01238 0.00029 0.00248 -0.00015 0.00172 0.01410 D5 -0.01495 -0.00030 -0.00297 -0.00033 -0.00268 -0.01763 D6 3.12835 -0.00023 -0.00244 0.00018 -0.00190 3.12645 D7 3.14133 -0.00013 -0.00022 -0.00338 -0.00362 3.13771 D8 0.00144 -0.00006 0.00030 -0.00287 -0.00284 -0.00139 D9 0.01172 0.00043 0.00226 0.00407 0.00533 0.01704 D10 -3.07550 0.00167 0.01275 0.00733 0.01746 -3.05804 D11 3.14123 0.00023 -0.00017 0.00490 0.00462 -3.13733 D12 0.05402 0.00147 0.01032 0.00816 0.01676 0.07078 D13 -0.03815 -0.00105 -0.00726 -0.00327 -0.00896 -0.04711 D14 3.14117 -0.00108 -0.00183 -0.02366 -0.02372 3.11745 D15 3.04566 -0.00216 -0.01863 -0.00500 -0.02017 3.02549 D16 -0.05820 -0.00220 -0.01320 -0.02539 -0.03493 -0.09313 D17 -0.09385 -0.00612 -0.01939 -0.08286 -0.10077 -0.19461 D18 3.06771 -0.00144 -0.01526 -0.01159 -0.02311 3.04460 D19 0.05232 0.00571 0.00955 0.12762 0.13755 0.18987 D20 3.10451 -0.00487 -0.00836 -0.07874 -0.08710 3.01741 D21 -0.01711 -0.00019 -0.00423 -0.00747 -0.00944 -0.02655 D22 -3.03251 0.00696 0.02058 0.13174 0.15122 -2.88129 D23 0.03968 0.00084 0.00747 0.00051 0.00677 0.04645 D24 -3.11852 0.00044 0.00405 -0.00045 0.00325 -3.11527 D25 -3.13839 0.00095 0.00194 0.02071 0.02108 -3.11731 D26 -0.01340 0.00055 -0.00148 0.01976 0.01756 0.00415 D27 2.72442 -0.01356 -0.08415 -0.12655 -0.19725 2.52717 D28 0.08523 0.00400 0.02100 0.05415 0.06977 0.15500 D29 -0.37887 -0.01381 -0.07855 -0.14866 -0.21302 -0.59189 D30 -3.01806 0.00375 0.02660 0.03204 0.05400 -2.96407 D31 -0.01310 -0.00014 -0.00231 0.00193 -0.00012 -0.01322 D32 3.12679 -0.00021 -0.00283 0.00144 -0.00088 3.12591 D33 -3.13800 0.00024 0.00110 0.00273 0.00316 -3.13484 D34 0.00189 0.00017 0.00058 0.00224 0.00241 0.00430 D35 0.04866 0.00126 0.01027 0.01014 0.01933 0.06800 D36 -3.13367 0.00144 0.01043 0.00786 0.01935 -3.11432 D37 -3.07881 0.00438 0.01291 0.06010 0.07017 -3.00864 D38 0.02205 0.00455 0.01307 0.05782 0.07018 0.09223 D39 -0.04511 -0.00258 -0.01359 -0.05603 -0.06309 -0.10820 D40 -2.68040 0.01501 0.08459 0.12671 0.18994 -2.49047 D41 2.31361 -0.02188 -0.13558 -0.10723 -0.22127 2.09234 D42 -0.01732 0.00009 -0.00058 0.02362 0.02077 0.00345 D43 -3.06875 0.00271 0.00599 0.04025 0.04636 -3.02239 Item Value Threshold Converged? Maximum Force 0.031851 0.000450 NO RMS Force 0.008664 0.000300 NO Maximum Displacement 0.406366 0.001800 NO RMS Displacement 0.084180 0.001200 NO Predicted change in Energy=-4.187880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.774598 -2.115432 0.062494 2 6 0 -3.380640 -2.153261 0.107290 3 6 0 -2.601181 -0.941722 0.079116 4 6 0 -3.308747 0.288123 0.025630 5 6 0 -4.694878 0.292152 -0.054102 6 6 0 -5.436701 -0.894698 -0.028999 7 1 0 -0.266094 -1.910519 0.150034 8 1 0 -5.337163 -3.046656 0.086737 9 1 0 -2.888609 -3.120514 0.152288 10 6 0 -1.193130 -1.021228 0.023525 11 6 0 -2.593694 1.611310 0.023520 12 1 0 -5.227938 1.243925 -0.119724 13 1 0 -6.523062 -0.852810 -0.078826 14 1 0 -3.076839 2.400353 -0.595377 15 16 0 -0.148686 0.388896 -0.157491 16 8 0 -1.207329 1.570947 -0.116175 17 8 0 1.155282 -0.297546 -0.190599 18 1 0 -2.826310 2.209098 0.953175 19 1 0 -1.108466 -2.317831 -0.230548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395191 0.000000 3 C 2.470145 1.440895 0.000000 4 C 2.815520 2.443806 1.419869 0.000000 5 C 2.411723 2.780883 2.433877 1.388428 0.000000 6 C 1.391741 2.414527 2.837970 2.435208 1.399837 7 H 4.514007 3.124283 2.529076 3.755960 4.950511 8 H 1.088230 2.150944 3.452015 3.903710 3.402940 9 H 2.138974 1.086140 2.198888 3.436766 3.866716 10 C 3.745092 2.464491 1.411389 2.488019 3.740752 11 C 4.318156 3.846855 2.553648 1.504038 2.482172 12 H 3.394701 3.873618 3.422929 2.148949 1.092855 13 H 2.161321 3.405969 3.926067 3.412398 2.157269 14 H 4.869034 4.617514 3.442478 2.213808 2.712110 15 S 5.264894 4.120460 2.800224 3.166966 4.548396 16 O 5.132906 4.317747 2.880011 2.466111 3.715127 17 O 6.207435 4.909888 3.820827 4.507473 5.881390 18 H 4.826044 4.478055 3.277549 2.187060 2.860216 19 H 3.683391 2.303040 2.053720 3.420213 4.439087 6 7 8 9 10 6 C 0.000000 7 H 5.272487 0.000000 8 H 2.157366 5.197168 0.000000 9 H 3.388200 2.888196 2.450545 0.000000 10 C 4.245782 1.290829 4.612956 2.701524 0.000000 11 C 3.790188 4.223389 5.406225 4.742755 2.981918 12 H 2.150702 5.885846 4.296934 4.959313 4.629375 13 H 1.088310 6.349864 2.499345 4.290122 5.333575 14 H 4.092321 5.199956 5.936687 5.574442 3.954568 15 S 5.443089 2.322857 6.227596 4.463082 1.764108 16 O 4.896385 3.616268 6.198303 4.990850 2.595975 17 O 6.620947 2.176700 7.055946 4.943660 2.466699 18 H 4.172812 4.916400 5.888807 5.389812 3.737182 19 H 4.560652 1.010117 4.302759 1.989918 1.323972 11 12 13 14 15 11 C 0.000000 12 H 2.663594 0.000000 13 H 4.639213 2.464816 0.000000 14 H 1.113127 2.488132 4.767216 0.000000 15 S 2.739549 5.150855 6.494667 3.579355 0.000000 16 O 1.393970 4.033888 5.842347 2.100623 1.587349 17 O 4.212411 6.567089 7.699207 5.035211 1.473985 18 H 1.129477 2.801873 4.909816 1.580303 3.422921 19 H 4.208160 5.446875 5.611342 5.125315 2.872784 16 17 18 19 16 O 0.000000 17 O 3.013094 0.000000 18 H 2.042509 4.841958 0.000000 19 H 3.891716 3.034420 4.984504 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 -2.950823 -1.142143 -0.010761 2 6 0 -1.622318 -1.560291 0.071605 3 6 0 -0.541289 -0.607823 0.090554 4 6 0 -0.884206 0.769215 0.043634 5 6 0 -2.213282 1.153162 -0.074146 6 6 0 -3.251287 0.214188 -0.094606 7 1 0 1.437159 -2.179070 0.205251 8 1 0 -3.746674 -1.884266 -0.021733 9 1 0 -1.414690 -2.625721 0.109662 10 6 0 0.792631 -1.068622 0.072100 11 6 0 0.164529 1.846344 0.089220 12 1 0 -2.463919 2.215187 -0.134273 13 1 0 -4.282770 0.552189 -0.173440 14 1 0 -0.064671 2.745302 -0.525917 15 16 0 2.187575 0.004342 -0.050199 16 8 0 1.490996 1.430201 -0.013057 17 8 0 3.255038 -1.012033 -0.061894 18 1 0 0.074023 2.472982 1.024556 19 1 0 0.528341 -2.335587 -0.206923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3121687 0.6781652 0.5267056 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9005991937 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001415 0.000499 0.001206 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.503796063548E-01 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0015 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 0.006044568 -0.001766870 -0.000055510 2 6 0.006712131 0.014422676 -0.000506608 3 6 -0.029575306 -0.011440003 0.006495621 4 6 0.017141840 0.001398190 -0.004498363 5 6 -0.010876589 0.000499854 0.001744389 6 6 -0.002654596 0.004998125 0.000023956 7 1 -0.021558907 -0.000432179 0.011733746 8 1 -0.000569154 -0.000250991 0.000207932 9 1 0.000887479 0.002042358 0.000613101 10 6 0.018374772 -0.025331411 -0.008348428 11 6 -0.033735798 0.015079919 0.021637409 12 1 0.000028979 -0.000679380 -0.000351940 13 1 0.000929283 -0.000477441 -0.000069823 14 1 0.009717340 -0.009027099 -0.018195362 15 16 0.023905244 -0.004175074 -0.006841817 16 8 0.005258763 0.001506416 -0.005605110 17 8 -0.016480590 0.004484126 0.000992188 18 1 0.007619139 -0.011499151 0.007788864 19 1 0.018831404 0.020647936 -0.006764246 ------------------------------------------------------------------- Cartesian Forces: Max 0.033735798 RMS 0.011755995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019543909 RMS 0.006563195 Search for a local minimum. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.56D-02 DEPred=-4.19D-02 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 4.0363D+00 2.3035D+00 Trust test= 8.50D-01 RLast= 7.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01150 0.01809 0.01823 0.01841 0.02013 Eigenvalues --- 0.02016 0.02119 0.02149 0.02168 0.02219 Eigenvalues --- 0.02289 0.02568 0.02726 0.04252 0.04502 Eigenvalues --- 0.05272 0.08325 0.08988 0.12631 0.15940 Eigenvalues --- 0.15991 0.16000 0.16018 0.18504 0.21706 Eigenvalues --- 0.22002 0.22653 0.23039 0.23566 0.24660 Eigenvalues --- 0.25523 0.27557 0.30108 0.33134 0.33561 Eigenvalues --- 0.33642 0.33671 0.33720 0.34040 0.35716 Eigenvalues --- 0.38843 0.39895 0.41527 0.42344 0.43077 Eigenvalues --- 0.46845 0.48065 0.48462 0.52123 0.76095 Eigenvalues --- 1.12263 RFO step: Lambda=-2.96626700D-02 EMin= 1.15023568D-02 Quartic linear search produced a step of 0.33398. Iteration 1 RMS(Cart)= 0.07918663 RMS(Int)= 0.01806948 Iteration 2 RMS(Cart)= 0.01979974 RMS(Int)= 0.00796365 Iteration 3 RMS(Cart)= 0.00123680 RMS(Int)= 0.00789927 Iteration 4 RMS(Cart)= 0.00005416 RMS(Int)= 0.00789920 Iteration 5 RMS(Cart)= 0.00000312 RMS(Int)= 0.00789920 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00789920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63653 -0.00193 -0.00191 0.00151 -0.00055 2.63598 R2 2.63001 0.00335 0.00234 0.00469 0.00672 2.63673 R3 2.05646 0.00051 0.00263 -0.00020 0.00243 2.05889 R4 2.72290 -0.01888 0.00135 -0.03211 -0.03060 2.69229 R5 2.05251 -0.00139 -0.00364 -0.00233 -0.00598 2.04653 R6 2.68316 -0.00204 0.00227 -0.00540 -0.00269 2.68048 R7 2.66714 0.01841 -0.02780 0.02319 -0.00434 2.66280 R8 2.62375 0.00893 -0.00495 0.01978 0.01498 2.63873 R9 2.84222 -0.00723 0.02123 0.00210 0.02320 2.86542 R10 2.64531 -0.00320 -0.00002 0.00030 0.00012 2.64542 R11 2.06520 -0.00058 0.00382 -0.00301 0.00081 2.06600 R12 2.05661 -0.00094 0.00071 -0.00417 -0.00345 2.05315 R13 2.43931 -0.01404 0.01419 -0.01437 -0.00018 2.43913 R14 3.33368 0.00286 0.03214 0.02252 0.05483 3.38851 R15 2.50194 -0.01772 0.01544 -0.04083 -0.02540 2.47655 R16 2.10350 -0.00050 -0.01954 -0.00131 -0.02085 2.08266 R17 2.63422 0.01104 -0.04661 0.02644 -0.02046 2.61376 R18 2.13440 -0.00124 -0.02830 -0.01649 -0.04479 2.08961 R19 2.99965 0.00422 0.01507 0.01649 0.03137 3.03102 R20 2.78543 -0.01669 -0.00024 -0.04243 -0.04267 2.74276 A1 2.09579 0.00138 0.00695 0.00105 0.00791 2.10370 A2 2.08585 -0.00034 -0.00510 0.00065 -0.00441 2.08144 A3 2.10146 -0.00105 -0.00185 -0.00167 -0.00348 2.09799 A4 2.11420 0.00246 0.00044 -0.00088 -0.00006 2.11414 A5 2.06927 0.00053 0.00251 0.00236 0.00466 2.07393 A6 2.09965 -0.00300 -0.00295 -0.00138 -0.00454 2.09511 A7 2.04818 0.00206 -0.01106 0.01384 0.00237 2.05055 A8 2.08642 -0.00112 0.01264 -0.00710 0.00395 2.09037 A9 2.14654 -0.00095 -0.00181 -0.00721 -0.00709 2.13945 A10 2.09692 0.00003 0.01328 -0.00663 0.00648 2.10340 A11 2.12369 0.00077 -0.00570 -0.00064 -0.00472 2.11897 A12 2.06236 -0.00079 -0.00745 0.00713 -0.00180 2.06056 A13 2.12418 -0.00337 -0.00448 -0.00641 -0.01051 2.11367 A14 2.08626 0.00201 0.00607 0.00703 0.01290 2.09916 A15 2.07258 0.00136 -0.00161 -0.00055 -0.00234 2.07023 A16 2.08603 -0.00257 -0.00523 -0.00088 -0.00623 2.07981 A17 2.10791 0.00084 0.00572 -0.00080 0.00498 2.11288 A18 2.08924 0.00173 -0.00049 0.00169 0.00125 2.09050 A19 2.42101 -0.01245 0.01560 -0.04486 -0.04093 2.38008 A20 2.15276 -0.00005 0.00274 0.02574 0.02404 2.17680 A21 1.69766 0.01625 0.00980 0.15173 0.18565 1.88331 A22 1.70677 0.01206 -0.01919 0.01270 0.00531 1.71207 A23 0.79287 -0.01954 0.02525 -0.05544 0.02917 0.82203 A24 2.00209 -0.00491 -0.02425 -0.00024 -0.03297 1.96912 A25 2.03476 0.00241 0.01025 -0.01223 -0.00675 2.02801 A26 1.97848 -0.00362 -0.03635 -0.06583 -0.11131 1.86716 A27 1.56387 0.01495 0.10360 0.14198 0.25087 1.81474 A28 1.87825 -0.00256 0.05326 0.01969 0.07552 1.95377 A29 1.76983 -0.00267 -0.00589 -0.04059 -0.04462 1.72521 A30 1.72522 -0.00347 -0.02750 0.00030 -0.02808 1.69714 A31 2.78583 0.00611 0.03321 0.04006 0.07230 2.85813 A32 2.32878 0.00022 -0.00181 0.03192 0.03222 2.36100 A33 3.85042 0.01620 0.01254 0.17747 0.20969 4.06011 A34 3.56596 0.01004 0.07936 0.14174 0.21790 3.78385 A35 2.85473 -0.01100 -0.05366 -0.24645 -0.28829 2.56645 A36 1.98267 0.00244 -0.04097 0.01836 -0.02080 1.96187 D1 0.01516 0.00010 -0.00003 0.00386 0.00382 0.01898 D2 -3.11387 -0.00015 0.00023 -0.00508 -0.00501 -3.11888 D3 -3.14006 0.00018 0.00031 0.00580 0.00617 -3.13389 D4 0.01410 -0.00007 0.00057 -0.00315 -0.00267 0.01143 D5 -0.01763 -0.00004 -0.00090 0.00034 -0.00046 -0.01809 D6 3.12645 -0.00007 -0.00063 -0.00234 -0.00294 3.12351 D7 3.13771 -0.00012 -0.00121 -0.00163 -0.00283 3.13489 D8 -0.00139 -0.00016 -0.00095 -0.00431 -0.00530 -0.00669 D9 0.01704 0.00007 0.00178 -0.00578 -0.00415 0.01290 D10 -3.05804 0.00033 0.00583 0.00226 0.00775 -3.05029 D11 -3.13733 0.00035 0.00154 0.00335 0.00486 -3.13247 D12 0.07078 0.00061 0.00560 0.01138 0.01676 0.08753 D13 -0.04711 -0.00017 -0.00299 0.00408 0.00126 -0.04585 D14 3.11745 -0.00054 -0.00792 0.01068 0.00329 3.12074 D15 3.02549 -0.00044 -0.00674 -0.00421 -0.01053 3.01497 D16 -0.09313 -0.00081 -0.01167 0.00239 -0.00850 -0.10163 D17 -0.19461 -0.00805 -0.03365 -0.14153 -0.15961 -0.35423 D18 3.04460 -0.00074 -0.00772 -0.02500 -0.03397 3.01063 D19 0.18987 0.01025 0.04594 0.22145 0.25431 0.44418 D20 3.01741 -0.00789 -0.02909 -0.13386 -0.14749 2.86992 D21 -0.02655 -0.00059 -0.00315 -0.01733 -0.02185 -0.04841 D22 -2.88129 0.01041 0.05051 0.22913 0.26643 -2.61485 D23 0.04645 0.00005 0.00226 -0.00060 0.00160 0.04805 D24 -3.11527 0.00010 0.00109 0.00359 0.00475 -3.11053 D25 -3.11731 0.00043 0.00704 -0.00706 -0.00041 -3.11772 D26 0.00415 0.00048 0.00586 -0.00287 0.00274 0.00689 D27 2.52717 -0.00663 -0.06588 -0.10032 -0.16421 2.36296 D28 0.15500 0.00227 0.02330 0.02132 0.04259 0.19759 D29 -0.59189 -0.00700 -0.07115 -0.09367 -0.16234 -0.75423 D30 -2.96407 0.00189 0.01803 0.02796 0.04447 -2.91960 D31 -0.01322 0.00000 -0.00004 -0.00205 -0.00209 -0.01531 D32 3.12591 0.00003 -0.00029 0.00059 0.00036 3.12627 D33 -3.13484 -0.00005 0.00106 -0.00630 -0.00536 -3.14020 D34 0.00430 -0.00002 0.00080 -0.00365 -0.00292 0.00138 D35 0.06800 0.00016 0.00646 0.00502 0.01472 0.08272 D36 -3.11432 0.00030 0.00646 0.00544 0.01617 -3.09815 D37 -3.00864 0.00604 0.02343 0.08585 0.10470 -2.90394 D38 0.09223 0.00618 0.02344 0.08627 0.10615 0.19838 D39 -0.10820 -0.00272 -0.02107 -0.03950 -0.05673 -0.16493 D40 -2.49047 0.00666 0.06343 0.05282 0.10848 -2.38198 D41 2.09234 -0.00799 -0.07390 -0.09542 -0.16831 1.92403 D42 0.00345 0.00121 0.00694 0.02571 0.02873 0.03218 D43 -3.02239 0.00278 0.01548 0.03706 0.05270 -2.96969 Item Value Threshold Converged? Maximum Force 0.019544 0.000450 NO RMS Force 0.006563 0.000300 NO Maximum Displacement 0.515428 0.001800 NO RMS Displacement 0.093255 0.001200 NO Predicted change in Energy=-2.370601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.787092 -2.100721 0.076571 2 6 0 -3.393798 -2.139999 0.130802 3 6 0 -2.621771 -0.942807 0.108892 4 6 0 -3.324013 0.288013 0.046191 5 6 0 -4.717144 0.305543 -0.047035 6 6 0 -5.458511 -0.881697 -0.023565 7 1 0 -0.316259 -1.903963 0.321328 8 1 0 -5.347536 -3.034676 0.102572 9 1 0 -2.900329 -3.102381 0.186896 10 6 0 -1.215777 -1.017912 0.053424 11 6 0 -2.592310 1.616104 0.045548 12 1 0 -5.252437 1.255671 -0.124378 13 1 0 -6.542633 -0.842118 -0.083191 14 1 0 -2.986513 2.320978 -0.704364 15 16 0 -0.125980 0.388069 -0.172083 16 8 0 -1.222259 1.558314 -0.135310 17 8 0 1.122742 -0.351160 -0.200594 18 1 0 -2.862218 2.077441 1.013565 19 1 0 -0.894942 -2.160111 -0.503301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.455692 1.424701 0.000000 4 C 2.801352 2.430487 1.418447 0.000000 5 C 2.410452 2.786314 2.444029 1.396357 0.000000 6 C 1.395296 2.422848 2.840488 2.434989 1.399898 7 H 4.481849 3.092452 2.506858 3.731896 4.938158 8 H 1.089516 2.149032 3.435950 3.890769 3.402475 9 H 2.139011 1.082977 2.178862 3.419661 3.869042 10 C 3.731930 2.451293 1.409091 2.479950 3.744489 11 C 4.316576 3.841609 2.559865 1.516317 2.498213 12 H 3.394451 3.879463 3.436295 2.164319 1.093282 13 H 2.165995 3.412544 3.926855 3.413715 2.156581 14 H 4.837703 4.556720 3.383300 2.193214 2.736631 15 S 5.289789 4.142644 2.842385 3.207034 4.593608 16 O 5.112873 4.296966 2.876435 2.462515 3.713685 17 O 6.169596 4.869178 3.803578 4.499230 5.878699 18 H 4.694692 4.341502 3.161984 2.085933 2.775832 19 H 3.935557 2.578133 2.199670 3.492225 4.571308 6 7 8 9 10 6 C 0.000000 7 H 5.254212 0.000000 8 H 2.159524 5.161407 0.000000 9 H 3.394117 2.851613 2.449596 0.000000 10 C 4.245619 1.290733 4.597955 2.683382 0.000000 11 C 3.802486 4.200874 5.405949 4.730641 2.972027 12 H 2.149645 5.877738 4.297398 4.962049 4.636316 13 H 1.086482 6.329210 2.504012 4.295128 5.331507 14 H 4.102608 5.102199 5.908351 5.496781 3.854600 15 S 5.483635 2.352249 6.249422 4.473156 1.793124 16 O 4.889988 3.607869 6.178193 4.964053 2.583139 17 O 6.604975 2.180441 7.011253 4.889219 2.444944 18 H 4.070979 4.776262 5.756774 5.245511 3.635086 19 H 4.763470 1.039471 4.577941 2.320737 1.310533 11 12 13 14 15 11 C 0.000000 12 H 2.689808 0.000000 13 H 4.654512 2.463132 0.000000 14 H 1.102094 2.570151 4.799690 0.000000 15 S 2.763732 5.199574 6.534118 3.493152 0.000000 16 O 1.383144 4.041541 5.837052 2.004513 1.603949 17 O 4.210976 6.575000 7.681979 4.927482 1.451406 18 H 1.105775 2.771888 4.824121 1.739552 3.427351 19 H 4.176373 5.549677 5.814638 4.949268 2.682207 16 17 18 19 16 O 0.000000 17 O 3.024794 0.000000 18 H 2.068544 4.822052 0.000000 19 H 3.750899 2.726716 4.912016 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 -2.940083 -1.154873 -0.019592 2 6 0 -1.609172 -1.561133 0.077259 3 6 0 -0.549225 -0.609741 0.110982 4 6 0 -0.900240 0.763590 0.058597 5 6 0 -2.235265 1.149497 -0.077781 6 6 0 -3.263094 0.199590 -0.108725 7 1 0 1.412832 -2.148379 0.370332 8 1 0 -3.726975 -1.908258 -0.035688 9 1 0 -1.388594 -2.620398 0.123536 10 6 0 0.788585 -1.052034 0.097685 11 6 0 0.154465 1.851500 0.115740 12 1 0 -2.498598 2.208336 -0.146924 13 1 0 -4.295657 0.524696 -0.201261 14 1 0 -0.012346 2.648057 -0.627418 15 16 0 2.217364 0.020388 -0.056575 16 8 0 1.466836 1.437522 -0.023517 17 8 0 3.227899 -1.021399 -0.065292 18 1 0 -0.020406 2.351120 1.086584 19 1 0 0.818217 -2.228749 -0.478475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3156559 0.6757806 0.5263500 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 338.0792336868 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000642 0.000582 -0.002746 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) = 0.242602347787E-01 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0007 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 0.001704410 -0.001571056 -0.000108470 2 6 0.002737715 0.007155957 0.000525161 3 6 -0.026756028 -0.006968595 0.006463835 4 6 0.010306822 -0.000581359 -0.008442371 5 6 -0.004111117 -0.001015570 0.002116929 6 6 0.001605334 0.003363493 0.000112889 7 1 -0.027907056 0.009896623 0.017550463 8 1 -0.000511222 0.000332336 0.000029683 9 1 0.000847826 -0.000435576 0.000651118 10 6 0.053319335 -0.040701897 -0.020735496 11 6 -0.038225500 -0.007280410 0.008535459 12 1 0.001774113 -0.000917421 -0.000077604 13 1 0.000254671 -0.000883929 -0.000000530 14 1 0.000476649 -0.000647100 -0.007343146 15 16 -0.005729122 0.004676898 -0.005913924 16 8 0.024709680 0.000802471 0.000861736 17 8 -0.000216493 -0.000668548 0.001017505 18 1 0.010219276 0.005368548 0.006847713 19 1 -0.004499293 0.030075131 -0.002090952 ------------------------------------------------------------------- Cartesian Forces: Max 0.053319335 RMS 0.013675220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026425301 RMS 0.006562788 Search for a local minimum. Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.61D-02 DEPred=-2.37D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 4.0363D+00 2.3766D+00 Trust test= 1.10D+00 RLast= 7.92D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01020 0.01811 0.01825 0.01849 0.02006 Eigenvalues --- 0.02016 0.02113 0.02123 0.02149 0.02218 Eigenvalues --- 0.02283 0.02332 0.03125 0.04257 0.05210 Eigenvalues --- 0.06267 0.08088 0.11924 0.14755 0.15959 Eigenvalues --- 0.16000 0.16005 0.16143 0.18198 0.21740 Eigenvalues --- 0.22139 0.22650 0.23438 0.23760 0.24616 Eigenvalues --- 0.26556 0.27354 0.29412 0.31518 0.33411 Eigenvalues --- 0.33644 0.33669 0.33688 0.33932 0.35275 Eigenvalues --- 0.37335 0.39460 0.40599 0.42203 0.43351 Eigenvalues --- 0.45160 0.48015 0.48453 0.51502 0.76589 Eigenvalues --- 1.12371 RFO step: Lambda=-2.48356009D-02 EMin= 1.01972698D-02 Quartic linear search produced a step of 0.49092. Iteration 1 RMS(Cart)= 0.08025755 RMS(Int)= 0.01926199 Iteration 2 RMS(Cart)= 0.01610556 RMS(Int)= 0.01135615 Iteration 3 RMS(Cart)= 0.00101464 RMS(Int)= 0.01132328 Iteration 4 RMS(Cart)= 0.00003544 RMS(Int)= 0.01132325 Iteration 5 RMS(Cart)= 0.00000218 RMS(Int)= 0.01132325 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01132325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00149 -0.00027 -0.00549 -0.00597 2.63001 R2 2.63673 0.00034 0.00330 0.00817 0.01075 2.64748 R3 2.05889 -0.00002 0.00119 0.00264 0.00384 2.06272 R4 2.69229 -0.00779 -0.01502 -0.03728 -0.05182 2.64047 R5 2.04653 0.00081 -0.00293 -0.00064 -0.00357 2.04296 R6 2.68048 -0.00354 -0.00132 -0.00522 -0.00535 2.67513 R7 2.66280 0.01734 -0.00213 0.05883 0.05882 2.72162 R8 2.63873 0.00062 0.00736 0.01325 0.02085 2.65958 R9 2.86542 -0.00331 0.01139 -0.01159 -0.00192 2.86350 R10 2.64542 -0.00248 0.00006 -0.00878 -0.00922 2.63621 R11 2.06600 -0.00166 0.00040 -0.00261 -0.00221 2.06379 R12 2.05315 -0.00029 -0.00170 -0.00062 -0.00232 2.05084 R13 2.43913 -0.02260 -0.00009 -0.05490 -0.05499 2.38414 R14 3.38851 0.00051 0.02692 -0.00763 0.02105 3.40956 R15 2.47655 -0.02643 -0.01247 -0.07644 -0.08891 2.38764 R16 2.08266 0.00441 -0.01023 0.00617 -0.00406 2.07859 R17 2.61376 0.02246 -0.01004 0.03908 0.02709 2.64085 R18 2.08961 0.00574 -0.02199 0.01512 -0.00687 2.08274 R19 3.03102 -0.00204 0.01540 -0.00170 0.01271 3.04373 R20 2.74276 0.00013 -0.02095 -0.00850 -0.02944 2.71332 A1 2.10370 -0.00084 0.00388 0.00242 0.00628 2.10999 A2 2.08144 0.00104 -0.00216 0.00316 0.00100 2.08244 A3 2.09799 -0.00020 -0.00171 -0.00554 -0.00724 2.09074 A4 2.11414 0.00025 -0.00003 0.00325 0.00441 2.11855 A5 2.07393 0.00045 0.00229 0.00667 0.00834 2.08227 A6 2.09511 -0.00070 -0.00223 -0.00991 -0.01276 2.08235 A7 2.05055 0.00259 0.00116 0.00497 0.00445 2.05500 A8 2.09037 -0.00076 0.00194 0.00202 -0.00047 2.08991 A9 2.13945 -0.00180 -0.00348 -0.00647 -0.00387 2.13558 A10 2.10340 -0.00130 0.00318 0.00065 0.00397 2.10737 A11 2.11897 0.00271 -0.00232 0.01252 0.01268 2.13164 A12 2.06056 -0.00140 -0.00088 -0.01286 -0.01645 2.04411 A13 2.11367 -0.00055 -0.00516 -0.00672 -0.01119 2.10248 A14 2.09916 -0.00085 0.00633 -0.00082 0.00516 2.10432 A15 2.07023 0.00140 -0.00115 0.00757 0.00608 2.07632 A16 2.07981 -0.00014 -0.00306 -0.00440 -0.00776 2.07205 A17 2.11288 -0.00082 0.00244 -0.00262 -0.00003 2.11285 A18 2.09050 0.00097 0.00061 0.00702 0.00778 2.09828 A19 2.38008 -0.02270 -0.02009 -0.12384 -0.13603 2.24405 A20 2.17680 0.00083 0.01180 -0.00834 -0.00845 2.16835 A21 1.88331 0.00334 0.09114 0.02753 0.14689 2.03020 A22 1.71207 0.02017 0.00261 0.10964 0.10358 1.81565 A23 0.82203 0.00273 0.01432 0.13724 0.23719 1.05922 A24 1.96912 -0.00394 -0.01619 -0.06183 -0.08337 1.88575 A25 2.02801 0.00016 -0.00332 -0.00513 -0.01508 2.01293 A26 1.86716 0.00169 -0.05465 -0.00317 -0.06663 1.80053 A27 1.81474 0.00395 0.12316 0.07418 0.20022 2.01496 A28 1.95377 -0.01196 0.03707 -0.07310 -0.03737 1.91639 A29 1.72521 0.00084 -0.02191 0.00984 -0.00657 1.71864 A30 1.69714 -0.00084 -0.01379 -0.01964 -0.03599 1.66115 A31 2.85813 0.00002 0.03549 0.01010 0.04263 2.90075 A32 2.36100 -0.00277 0.01582 -0.00549 0.01242 2.37343 A33 4.06011 0.00418 0.10294 0.01919 0.13844 4.19855 A34 3.78385 0.00001 0.10697 0.01235 0.11685 3.90070 A35 2.56645 -0.01063 -0.14153 -0.15580 -0.27853 2.28792 A36 1.96187 0.01230 -0.01021 0.10335 0.09161 2.05348 D1 0.01898 -0.00014 0.00187 -0.00365 -0.00173 0.01725 D2 -3.11888 -0.00056 -0.00246 -0.00759 -0.01051 -3.12940 D3 -3.13389 0.00013 0.00303 0.00027 0.00353 -3.13037 D4 0.01143 -0.00029 -0.00131 -0.00367 -0.00526 0.00617 D5 -0.01809 0.00015 -0.00023 0.00052 0.00057 -0.01752 D6 3.12351 0.00014 -0.00144 0.00259 0.00114 3.12465 D7 3.13489 -0.00014 -0.00139 -0.00350 -0.00476 3.13012 D8 -0.00669 -0.00014 -0.00260 -0.00142 -0.00419 -0.01088 D9 0.01290 -0.00010 -0.00204 0.00267 0.00007 0.01297 D10 -3.05029 -0.00052 0.00380 -0.00423 -0.00139 -3.05167 D11 -3.13247 0.00032 0.00239 0.00669 0.00890 -3.12357 D12 0.08753 -0.00010 0.00823 -0.00021 0.00745 0.09498 D13 -0.04585 0.00042 0.00062 0.00158 0.00295 -0.04290 D14 3.12074 -0.00027 0.00162 -0.01351 -0.01019 3.11054 D15 3.01497 0.00091 -0.00517 0.00912 0.00463 3.01959 D16 -0.10163 0.00022 -0.00417 -0.00597 -0.00852 -0.11015 D17 -0.35423 -0.00921 -0.07836 -0.14430 -0.19011 -0.54433 D18 3.01063 0.00122 -0.01668 0.01603 -0.00520 3.00543 D19 0.44418 0.01184 0.12485 0.17183 0.27332 0.71750 D20 2.86992 -0.00986 -0.07241 -0.15212 -0.19203 2.67789 D21 -0.04841 0.00057 -0.01073 0.00820 -0.00713 -0.05553 D22 -2.61485 0.01119 0.13080 0.16401 0.27140 -2.34345 D23 0.04805 -0.00051 0.00078 -0.00514 -0.00471 0.04333 D24 -3.11053 -0.00023 0.00233 -0.00324 -0.00081 -3.11133 D25 -3.11772 0.00021 -0.00020 0.00981 0.00819 -3.10953 D26 0.00689 0.00049 0.00135 0.01171 0.01210 0.01899 D27 2.36296 -0.00059 -0.08062 -0.04233 -0.12134 2.24162 D28 0.19759 0.00038 0.02091 0.02073 0.04066 0.23825 D29 -0.75423 -0.00125 -0.07969 -0.05724 -0.13430 -0.88853 D30 -2.91960 -0.00029 0.02183 0.00582 0.02770 -2.89190 D31 -0.01531 0.00018 -0.00103 0.00397 0.00281 -0.01251 D32 3.12627 0.00018 0.00018 0.00193 0.00223 3.12851 D33 -3.14020 -0.00007 -0.00263 0.00218 -0.00103 -3.14123 D34 0.00138 -0.00007 -0.00143 0.00013 -0.00160 -0.00022 D35 0.08272 -0.00225 0.00723 -0.02196 -0.01005 0.07267 D36 -3.09815 -0.00214 0.00794 -0.01913 -0.00649 -3.10465 D37 -2.90394 0.00909 0.05140 0.11105 0.16059 -2.74335 D38 0.19838 0.00920 0.05211 0.11388 0.16415 0.36253 D39 -0.16493 -0.00258 -0.02785 -0.04696 -0.07374 -0.23867 D40 -2.38198 0.00116 0.05326 0.04277 0.09151 -2.29048 D41 1.92403 0.00155 -0.08263 -0.00679 -0.08836 1.83567 D42 0.03218 0.00308 0.01411 0.04378 0.05540 0.08758 D43 -2.96969 0.00273 0.02587 0.03888 0.06534 -2.90435 Item Value Threshold Converged? Maximum Force 0.026425 0.000450 NO RMS Force 0.006563 0.000300 NO Maximum Displacement 0.456891 0.001800 NO RMS Displacement 0.091323 0.001200 NO Predicted change in Energy=-2.348917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791192 -2.091241 0.079795 2 6 0 -3.400913 -2.129314 0.130951 3 6 0 -2.639629 -0.957826 0.109883 4 6 0 -3.330734 0.276210 0.050709 5 6 0 -4.734948 0.310902 -0.037171 6 6 0 -5.474370 -0.871837 -0.015538 7 1 0 -0.446417 -1.931712 0.526132 8 1 0 -5.352880 -3.026725 0.108967 9 1 0 -2.899664 -3.085165 0.192950 10 6 0 -1.202936 -1.040277 0.052062 11 6 0 -2.606342 1.607086 0.063164 12 1 0 -5.263457 1.263754 -0.111050 13 1 0 -6.557721 -0.839894 -0.071316 14 1 0 -2.971043 2.201496 -0.787453 15 16 0 -0.113352 0.378532 -0.182770 16 8 0 -1.228848 1.540228 -0.162642 17 8 0 1.099392 -0.390039 -0.194782 18 1 0 -2.800978 2.036745 1.059267 19 1 0 -0.722749 -1.918335 -0.719192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391741 0.000000 3 C 2.432028 1.397277 0.000000 4 C 2.781835 2.407885 1.415617 0.000000 5 C 2.405646 2.786138 2.453906 1.407388 0.000000 6 C 1.400987 2.429389 2.838817 2.432607 1.395021 7 H 4.370553 2.987350 2.435548 3.663363 4.872178 8 H 1.091547 2.148489 3.412049 3.873222 3.397491 9 H 2.139759 1.081085 2.144782 3.391887 3.867104 10 C 3.739102 2.454247 1.440218 2.502132 3.782691 11 C 4.295518 3.820553 2.565553 1.515299 2.494218 12 H 3.393442 3.878215 3.445099 2.176426 1.092112 13 H 2.170098 3.415985 3.924052 3.416726 2.155921 14 H 4.742642 4.447940 3.300963 2.130403 2.692328 15 S 5.296311 4.146778 2.872903 3.227465 4.624383 16 O 5.092802 4.274295 2.881812 2.461947 3.717488 17 O 6.137464 4.835693 3.794138 4.486666 5.878408 18 H 4.686212 4.310190 3.145603 2.096977 2.814418 19 H 4.149760 2.817768 2.298776 3.494332 4.640300 6 7 8 9 10 6 C 0.000000 7 H 5.166919 0.000000 8 H 2.161897 5.044448 0.000000 9 H 3.401676 2.731279 2.455349 0.000000 10 C 4.275289 1.261634 4.601223 2.660884 0.000000 11 C 3.791681 4.171656 5.386815 4.703202 2.996365 12 H 2.148106 5.815572 4.297047 4.959136 4.671509 13 H 1.085256 6.236749 2.503272 4.300286 5.359953 14 H 4.038301 5.018232 5.814723 5.377273 3.786829 15 S 5.507441 2.439407 6.255681 4.461155 1.804261 16 O 4.885095 3.625048 6.159421 4.930753 2.589550 17 O 6.593831 2.299130 6.976833 4.838025 2.405089 18 H 4.094152 4.645088 5.749261 5.195595 3.610577 19 H 4.916115 1.275684 4.832442 2.632956 1.263486 11 12 13 14 15 11 C 0.000000 12 H 2.684863 0.000000 13 H 4.649644 2.470229 0.000000 14 H 1.099945 2.567498 4.756801 0.000000 15 S 2.790131 5.226122 6.559487 3.443143 0.000000 16 O 1.397479 4.044400 5.836968 1.965428 1.610675 17 O 4.217524 6.574792 7.671309 4.861661 1.435825 18 H 1.102139 2.833895 4.864811 1.861837 3.393473 19 H 4.072910 5.577953 5.969059 4.693878 2.436126 16 17 18 19 16 O 0.000000 17 O 3.024511 0.000000 18 H 2.052117 4.761807 0.000000 19 H 3.539426 2.435342 4.808805 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 -2.925547 -1.164173 -0.026141 2 6 0 -1.593909 -1.557053 0.070443 3 6 0 -0.559363 -0.618657 0.109297 4 6 0 -0.910762 0.751879 0.063239 5 6 0 -2.255259 1.145777 -0.070600 6 6 0 -3.271567 0.190911 -0.108486 7 1 0 1.295413 -2.128426 0.570056 8 1 0 -3.707499 -1.925574 -0.043281 9 1 0 -1.355283 -2.610255 0.121125 10 6 0 0.810178 -1.064125 0.097265 11 6 0 0.127360 1.853103 0.139023 12 1 0 -2.520515 2.203278 -0.134152 13 1 0 -4.308008 0.499571 -0.199581 14 1 0 -0.039841 2.537689 -0.705526 15 16 0 2.233410 0.033734 -0.059170 16 8 0 1.450368 1.441156 -0.042353 17 8 0 3.210133 -1.018676 -0.053083 18 1 0 0.008888 2.298379 1.140224 19 1 0 1.081490 -2.020226 -0.682900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3238547 0.6745229 0.5267835 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 338.2772345192 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000854 0.000377 -0.002632 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) = 0.422102394907E-03 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007629389 -0.000950405 -0.000197359 2 6 -0.003361994 -0.008640733 0.001498367 3 6 0.000694230 0.011079312 0.000985048 4 6 0.001378832 -0.001082120 -0.003400119 5 6 0.005242007 -0.000320966 0.002598352 6 6 0.004358751 -0.002959281 0.000312638 7 1 -0.039170641 0.030803096 0.003069021 8 1 -0.000015105 0.001024661 -0.000148932 9 1 0.001042759 -0.004179163 0.000226421 10 6 0.059678504 -0.065527925 -0.022539229 11 6 -0.021263755 -0.018772937 -0.000335841 12 1 0.002337584 -0.000661330 0.000153465 13 1 -0.000378228 -0.000967322 -0.000063483 14 1 -0.003698928 0.009812120 0.000332221 15 16 -0.018336430 0.014035249 -0.001399364 16 8 0.024985318 -0.000175775 0.002919822 17 8 0.014952371 -0.001870626 0.001099712 18 1 0.004578156 0.009467783 0.000289647 19 1 -0.025394042 0.029886362 0.014599612 ------------------------------------------------------------------- Cartesian Forces: Max 0.065527925 RMS 0.016439158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044099439 RMS 0.007960510 Search for a local minimum. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.38D-02 DEPred=-2.35D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 4.0363D+00 2.4053D+00 Trust test= 1.01D+00 RLast= 8.02D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01620 0.01824 0.01850 0.01923 0.02015 Eigenvalues --- 0.02035 0.02120 0.02151 0.02201 0.02282 Eigenvalues --- 0.02314 0.02467 0.03458 0.04260 0.05178 Eigenvalues --- 0.06307 0.07658 0.09846 0.14138 0.15939 Eigenvalues --- 0.15999 0.16006 0.16025 0.16653 0.21568 Eigenvalues --- 0.21960 0.22264 0.22708 0.23452 0.24696 Eigenvalues --- 0.24941 0.27983 0.29599 0.30993 0.33394 Eigenvalues --- 0.33648 0.33670 0.33688 0.34014 0.35286 Eigenvalues --- 0.37046 0.39316 0.40364 0.42161 0.43060 Eigenvalues --- 0.46986 0.47776 0.49923 0.53145 0.77411 Eigenvalues --- 1.12714 RFO step: Lambda=-2.74171928D-02 EMin= 1.62034736D-02 Quartic linear search produced a step of 0.39326. Iteration 1 RMS(Cart)= 0.06042705 RMS(Int)= 0.00920127 Iteration 2 RMS(Cart)= 0.00724126 RMS(Int)= 0.00552696 Iteration 3 RMS(Cart)= 0.00008427 RMS(Int)= 0.00552663 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00552663 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00552663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63001 0.00228 -0.00235 0.00011 -0.00237 2.62764 R2 2.64748 -0.00366 0.00423 0.00017 0.00388 2.65136 R3 2.06272 -0.00087 0.00151 -0.00086 0.00065 2.06337 R4 2.64047 0.01424 -0.02038 0.00101 -0.01900 2.62147 R5 2.04296 0.00419 -0.00141 0.01004 0.00863 2.05159 R6 2.67513 -0.00502 -0.00210 -0.00959 -0.01095 2.66418 R7 2.72162 -0.00157 0.02313 0.07083 0.09546 2.81708 R8 2.65958 -0.00647 0.00820 0.00513 0.01349 2.67307 R9 2.86350 0.00067 -0.00076 -0.02557 -0.02797 2.83553 R10 2.63621 0.00303 -0.00362 -0.00341 -0.00740 2.62881 R11 2.06379 -0.00172 -0.00087 -0.00639 -0.00726 2.05654 R12 2.05084 0.00035 -0.00091 -0.00046 -0.00137 2.04947 R13 2.38414 -0.04410 -0.02163 -0.15406 -0.17569 2.20845 R14 3.40956 0.01009 0.00828 -0.01625 -0.00667 3.40289 R15 2.38764 -0.03933 -0.03496 -0.16531 -0.20028 2.18737 R16 2.07859 0.00627 -0.00160 0.02753 0.02593 2.10452 R17 2.64085 0.01768 0.01065 0.07096 0.08061 2.72147 R18 2.08274 0.00314 -0.00270 0.02972 0.02702 2.10976 R19 3.04373 -0.00597 0.00500 -0.01291 -0.00856 3.03518 R20 2.71332 0.01362 -0.01158 0.00237 -0.00921 2.70411 A1 2.10999 -0.00364 0.00247 -0.00924 -0.00680 2.10319 A2 2.08244 0.00239 0.00039 0.01011 0.01051 2.09295 A3 2.09074 0.00126 -0.00285 -0.00086 -0.00370 2.08704 A4 2.11855 -0.00265 0.00173 0.00096 0.00357 2.12212 A5 2.08227 0.00028 0.00328 0.00033 0.00316 2.08543 A6 2.08235 0.00237 -0.00502 -0.00128 -0.00674 2.07562 A7 2.05500 0.00259 0.00175 0.00935 0.00994 2.06494 A8 2.08991 -0.00199 -0.00018 -0.01328 -0.01607 2.07384 A9 2.13558 -0.00054 -0.00152 0.00501 0.00708 2.14266 A10 2.10737 -0.00276 0.00156 -0.01015 -0.00845 2.09892 A11 2.13164 0.00256 0.00499 0.01647 0.02285 2.15449 A12 2.04411 0.00021 -0.00647 -0.00615 -0.01437 2.02974 A13 2.10248 0.00325 -0.00440 0.00303 -0.00093 2.10154 A14 2.10432 -0.00340 0.00203 -0.01062 -0.00883 2.09550 A15 2.07632 0.00016 0.00239 0.00762 0.00980 2.08612 A16 2.07205 0.00324 -0.00305 0.00621 0.00290 2.07495 A17 2.11285 -0.00262 -0.00001 -0.01101 -0.01089 2.10197 A18 2.09828 -0.00062 0.00306 0.00480 0.00799 2.10627 A19 2.24405 -0.01911 -0.05350 -0.12418 -0.17441 2.06963 A20 2.16835 0.00200 -0.00332 -0.01891 -0.02997 2.13839 A21 2.03020 -0.01057 0.05777 -0.04541 0.02150 2.05170 A22 1.81565 0.01410 0.04073 0.09167 0.10961 1.92526 A23 1.05922 0.01540 0.09328 0.16023 0.27803 1.33725 A24 1.88575 0.00314 -0.03279 0.00936 -0.02538 1.86036 A25 2.01293 -0.00004 -0.00593 -0.00933 -0.01797 1.99495 A26 1.80053 0.00228 -0.02620 0.01925 -0.00950 1.79103 A27 2.01496 -0.00623 0.07874 0.02865 0.10842 2.12338 A28 1.91639 -0.00728 -0.01470 -0.05969 -0.07387 1.84253 A29 1.71864 -0.00028 -0.00258 0.01734 0.01869 1.73732 A30 1.66115 0.00908 -0.01415 0.01773 0.00248 1.66363 A31 2.90075 -0.00889 0.01676 -0.03557 -0.02170 2.87906 A32 2.37343 -0.00324 0.00489 -0.00389 0.00044 2.37387 A33 4.19855 -0.00856 0.05444 -0.06432 -0.00847 4.19008 A34 3.90070 -0.00309 0.04595 0.03800 0.08303 3.98374 A35 2.28792 -0.00038 -0.10953 0.01743 -0.08796 2.19996 A36 2.05348 0.00810 0.03603 0.04089 0.07736 2.13085 D1 0.01725 -0.00033 -0.00068 -0.00562 -0.00581 0.01144 D2 -3.12940 -0.00047 -0.00413 -0.00379 -0.00826 -3.13766 D3 -3.13037 -0.00010 0.00139 -0.00324 -0.00130 -3.13167 D4 0.00617 -0.00024 -0.00207 -0.00142 -0.00375 0.00242 D5 -0.01752 0.00014 0.00022 -0.00041 0.00038 -0.01715 D6 3.12465 0.00017 0.00045 0.00190 0.00213 3.12679 D7 3.13012 -0.00009 -0.00187 -0.00284 -0.00417 3.12596 D8 -0.01088 -0.00006 -0.00165 -0.00052 -0.00241 -0.01329 D9 0.01297 -0.00003 0.00003 0.00564 0.00414 0.01711 D10 -3.05167 -0.00096 -0.00054 -0.00999 -0.01114 -3.06281 D11 -3.12357 0.00011 0.00350 0.00382 0.00656 -3.11701 D12 0.09498 -0.00081 0.00293 -0.01182 -0.00873 0.08625 D13 -0.04290 0.00058 0.00116 0.00046 0.00316 -0.03974 D14 3.11054 -0.00022 -0.00401 -0.01755 -0.01771 3.09284 D15 3.01959 0.00147 0.00182 0.01568 0.01801 3.03760 D16 -0.11015 0.00067 -0.00335 -0.00233 -0.00286 -0.11301 D17 -0.54433 -0.00414 -0.07476 -0.10173 -0.15296 -0.69729 D18 3.00543 0.00335 -0.00205 0.06128 0.05503 3.06046 D19 0.71750 0.00373 0.10749 0.04385 0.14299 0.86050 D20 2.67789 -0.00525 -0.07552 -0.11825 -0.16903 2.50886 D21 -0.05553 0.00224 -0.00280 0.04476 0.03896 -0.01657 D22 -2.34345 0.00262 0.10673 0.02732 0.12692 -2.21653 D23 0.04333 -0.00070 -0.00185 -0.00649 -0.00880 0.03454 D24 -3.11133 -0.00037 -0.00032 -0.00427 -0.00426 -3.11559 D25 -3.10953 0.00008 0.00322 0.01079 0.01086 -3.09867 D26 0.01899 0.00041 0.00476 0.01301 0.01540 0.03439 D27 2.24162 0.00293 -0.04772 -0.00167 -0.04971 2.19191 D28 0.23825 -0.00200 0.01599 -0.02660 -0.01197 0.22629 D29 -0.88853 0.00218 -0.05281 -0.01902 -0.06984 -0.95837 D30 -2.89190 -0.00275 0.01089 -0.04395 -0.03209 -2.92399 D31 -0.01251 0.00032 0.00110 0.00627 0.00679 -0.00572 D32 3.12851 0.00029 0.00088 0.00397 0.00502 3.13353 D33 -3.14123 0.00002 -0.00041 0.00422 0.00241 -3.13882 D34 -0.00022 -0.00001 -0.00063 0.00192 0.00065 0.00042 D35 0.07267 -0.00361 -0.00395 -0.05280 -0.05572 0.01694 D36 -3.10465 -0.00481 -0.00255 -0.05878 -0.06088 3.11766 D37 -2.74335 0.00857 0.06315 0.11562 0.19047 -2.55288 D38 0.36253 0.00737 0.06455 0.10964 0.18531 0.54784 D39 -0.23867 0.00049 -0.02900 0.00870 -0.02138 -0.26005 D40 -2.29048 -0.00482 0.03599 -0.01057 0.02382 -2.26665 D41 1.83567 0.00500 -0.03475 -0.02474 -0.05962 1.77605 D42 0.08758 0.00216 0.02179 0.02539 0.04940 0.13698 D43 -2.90435 0.00164 0.02570 0.02852 0.05716 -2.84719 Item Value Threshold Converged? Maximum Force 0.044099 0.000450 NO RMS Force 0.007961 0.000300 NO Maximum Displacement 0.345828 0.001800 NO RMS Displacement 0.060289 0.001200 NO Predicted change in Energy=-2.176795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789966 -2.096311 0.083199 2 6 0 -3.400127 -2.128565 0.110731 3 6 0 -2.645427 -0.965167 0.074410 4 6 0 -3.323059 0.270302 0.029294 5 6 0 -4.736006 0.306675 -0.026767 6 6 0 -5.472506 -0.873083 0.003412 7 1 0 -0.629422 -1.898843 0.639171 8 1 0 -5.357207 -3.028472 0.122409 9 1 0 -2.888844 -3.084516 0.168953 10 6 0 -1.160319 -1.073815 0.004150 11 6 0 -2.624172 1.597964 0.048183 12 1 0 -5.254862 1.261465 -0.085950 13 1 0 -6.556220 -0.849957 -0.031812 14 1 0 -2.983975 2.159441 -0.843745 15 16 0 -0.091577 0.364926 -0.170373 16 8 0 -1.203988 1.523452 -0.178804 17 8 0 1.132854 -0.375022 -0.140899 18 1 0 -2.741559 2.002724 1.082019 19 1 0 -0.712398 -1.780610 -0.795614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390485 0.000000 3 C 2.424585 1.387223 0.000000 4 C 2.784884 2.401486 1.409824 0.000000 5 C 2.406107 2.780984 2.449151 1.414526 0.000000 6 C 1.403038 2.425388 2.829470 2.434773 1.391105 7 H 4.202169 2.829988 2.292375 3.511812 4.708696 8 H 1.091890 2.154096 3.407827 3.876639 3.395784 9 H 2.144333 1.085653 2.135376 3.385683 3.866587 10 C 3.771748 2.478024 1.490733 2.546513 3.833047 11 C 4.282471 3.806973 2.563353 1.500496 2.476467 12 H 3.394024 3.869241 3.434059 2.174292 1.088273 13 H 2.164782 3.408236 3.913931 3.422286 2.156618 14 H 4.715110 4.412619 3.274264 2.108560 2.677649 15 S 5.310070 4.152472 2.889847 3.239027 4.647013 16 O 5.102016 4.271310 2.887055 2.470659 3.738825 17 O 6.171940 4.866842 3.830148 4.505615 5.909420 18 H 4.689957 4.294725 3.135745 2.108947 2.843204 19 H 4.183125 2.857695 2.271230 3.420857 4.597532 6 7 8 9 10 6 C 0.000000 7 H 4.991176 0.000000 8 H 2.161748 4.888257 0.000000 9 H 3.404871 2.594594 2.469438 0.000000 10 C 4.316857 1.168664 4.631257 2.656667 0.000000 11 C 3.771085 4.068900 5.373909 4.691509 3.046835 12 H 2.147475 5.648721 4.296213 4.954853 4.714545 13 H 1.084533 6.056180 2.491453 4.299209 5.400662 14 H 4.013311 4.920633 5.786201 5.341694 3.807702 15 S 5.524243 2.463593 6.271182 4.454043 1.800734 16 O 4.898656 3.565292 6.169276 4.918643 2.604068 17 O 6.625682 2.456858 7.016481 4.859159 2.401664 18 H 4.109955 4.458639 5.751121 5.170628 3.623149 19 H 4.911280 1.442037 4.896343 2.714310 1.157504 11 12 13 14 15 11 C 0.000000 12 H 2.655514 0.000000 13 H 4.632464 2.480840 0.000000 14 H 1.113665 2.556862 4.740954 0.000000 15 S 2.825276 5.241223 6.579266 3.469824 0.000000 16 O 1.440138 4.060399 5.856711 2.003743 1.606147 17 O 4.247783 6.594241 7.704499 4.885261 1.430952 18 H 1.116436 2.868852 4.891835 1.947278 3.357569 19 H 3.972610 5.512877 5.966553 4.548228 2.319411 16 17 18 19 16 O 0.000000 17 O 3.011057 0.000000 18 H 2.045361 4.707470 0.000000 19 H 3.396901 2.410245 4.685788 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 -2.931372 -1.167468 -0.017697 2 6 0 -1.596687 -1.551339 0.050916 3 6 0 -0.571992 -0.616537 0.074033 4 6 0 -0.913721 0.750981 0.047216 5 6 0 -2.268647 1.145338 -0.050471 6 6 0 -3.279643 0.190243 -0.079685 7 1 0 1.120625 -2.043004 0.670036 8 1 0 -3.716559 -1.926184 -0.024985 9 1 0 -1.345749 -2.606691 0.094562 10 6 0 0.839174 -1.096201 0.045437 11 6 0 0.096407 1.857529 0.128955 12 1 0 -2.527165 2.201506 -0.095342 13 1 0 -4.320350 0.487918 -0.146993 14 1 0 -0.076552 2.511943 -0.755397 15 16 0 2.242158 0.028480 -0.051355 16 8 0 1.459253 1.430884 -0.057114 17 8 0 3.238232 -0.997962 -0.008035 18 1 0 0.046530 2.255235 1.170959 19 1 0 1.123698 -1.875053 -0.762184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3414823 0.6683137 0.5238295 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 338.1197914888 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000652 0.000234 -0.000782 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) = -0.228667759330E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9993 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 -0.008683090 -0.000191770 0.000214964 2 6 -0.004636407 -0.017109607 0.001684428 3 6 0.026516288 0.018723692 -0.004716379 4 6 -0.005659576 -0.005328652 -0.000657604 5 6 0.009259260 -0.000528078 0.002088484 6 6 0.003578576 -0.005253779 0.000297757 7 1 -0.018388745 0.022024971 0.007465786 8 1 0.000762445 0.001006086 -0.000234176 9 1 -0.000057903 -0.003591506 -0.000260763 10 6 0.003356044 -0.044334840 -0.003546835 11 6 0.009009410 -0.015576380 -0.002939686 12 1 0.000781832 0.000640562 0.000087369 13 1 -0.001191655 -0.000129567 -0.000150349 14 1 0.000611575 0.010073141 0.009891712 15 16 -0.013051895 0.022829993 -0.001407450 16 8 0.001425486 -0.000468195 0.004468061 17 8 0.017324242 -0.000682770 0.002440910 18 1 -0.000167696 0.009452798 -0.009814787 19 1 -0.020788190 0.008443899 -0.004911440 ------------------------------------------------------------------- Cartesian Forces: Max 0.044334840 RMS 0.010933165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023873725 RMS 0.006835107 Search for a local minimum. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.33D-02 DEPred=-2.18D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 4.0452D+00 1.9977D+00 Trust test= 1.07D+00 RLast= 6.66D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01743 0.01822 0.01848 0.02007 0.02019 Eigenvalues --- 0.02122 0.02154 0.02186 0.02244 0.02302 Eigenvalues --- 0.02385 0.02692 0.03822 0.04255 0.05207 Eigenvalues --- 0.06077 0.07466 0.08269 0.13109 0.15131 Eigenvalues --- 0.15970 0.16001 0.16015 0.16043 0.21755 Eigenvalues --- 0.21950 0.22609 0.22734 0.23632 0.24326 Eigenvalues --- 0.24716 0.27777 0.30283 0.33230 0.33634 Eigenvalues --- 0.33667 0.33676 0.33936 0.34798 0.35695 Eigenvalues --- 0.37820 0.39497 0.40215 0.41887 0.42511 Eigenvalues --- 0.44973 0.47461 0.48853 0.51582 0.75035 Eigenvalues --- 1.12178 RFO step: Lambda=-1.90816283D-02 EMin= 1.74311318D-02 Quartic linear search produced a step of 0.39588. Iteration 1 RMS(Cart)= 0.06076663 RMS(Int)= 0.00534023 Iteration 2 RMS(Cart)= 0.00458410 RMS(Int)= 0.00303621 Iteration 3 RMS(Cart)= 0.00002061 RMS(Int)= 0.00303617 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00303617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62764 0.00288 -0.00094 0.01504 0.01401 2.64165 R2 2.65136 -0.00317 0.00153 -0.00566 -0.00438 2.64698 R3 2.06337 -0.00126 0.00026 -0.00527 -0.00501 2.05836 R4 2.62147 0.02153 -0.00752 0.02644 0.01908 2.64056 R5 2.05159 0.00312 0.00342 0.00813 0.01154 2.06313 R6 2.66418 -0.00455 -0.00433 -0.01665 -0.02060 2.64358 R7 2.81708 -0.02387 0.03779 -0.07219 -0.03402 2.78306 R8 2.67307 -0.00758 0.00534 -0.00562 -0.00018 2.67288 R9 2.83553 0.00756 -0.01107 -0.00295 -0.01446 2.82106 R10 2.62881 0.00528 -0.00293 0.01065 0.00756 2.63637 R11 2.05654 0.00018 -0.00287 -0.00128 -0.00416 2.05238 R12 2.04947 0.00119 -0.00054 0.00209 0.00155 2.05102 R13 2.20845 -0.01985 -0.06955 -0.05800 -0.12756 2.08090 R14 3.40289 0.02175 -0.00264 0.05386 0.05153 3.45442 R15 2.18737 -0.00981 -0.07928 -0.04134 -0.12063 2.06674 R16 2.10452 -0.00304 0.01026 -0.01128 -0.00101 2.10351 R17 2.72147 -0.00695 0.03191 -0.00763 0.02415 2.74561 R18 2.10976 -0.00564 0.01070 -0.02453 -0.01384 2.09592 R19 3.03518 -0.00820 -0.00339 -0.00160 -0.00527 3.02991 R20 2.70411 0.01523 -0.00365 0.01862 0.01497 2.71908 A1 2.10319 -0.00326 -0.00269 -0.01186 -0.01458 2.08861 A2 2.09295 0.00151 0.00416 0.00544 0.00962 2.10257 A3 2.08704 0.00175 -0.00146 0.00642 0.00497 2.09201 A4 2.12212 -0.00424 0.00141 -0.00810 -0.00629 2.11582 A5 2.08543 0.00033 0.00125 -0.00362 -0.00257 2.08286 A6 2.07562 0.00391 -0.00267 0.01173 0.00887 2.08449 A7 2.06494 0.00269 0.00393 0.01610 0.01970 2.08464 A8 2.07384 -0.00192 -0.00636 -0.02567 -0.03317 2.04068 A9 2.14266 -0.00073 0.00280 0.01012 0.01419 2.15685 A10 2.09892 -0.00272 -0.00335 -0.01311 -0.01670 2.08222 A11 2.15449 0.00087 0.00905 0.00561 0.01585 2.17034 A12 2.02974 0.00185 -0.00569 0.00738 0.00045 2.03019 A13 2.10154 0.00393 -0.00037 0.00865 0.00854 2.11008 A14 2.09550 -0.00298 -0.00349 -0.00948 -0.01312 2.08238 A15 2.08612 -0.00094 0.00388 0.00085 0.00460 2.09071 A16 2.07495 0.00362 0.00115 0.00854 0.00960 2.08454 A17 2.10197 -0.00197 -0.00431 -0.00548 -0.00975 2.09222 A18 2.10627 -0.00166 0.00316 -0.00306 0.00015 2.10642 A19 2.06963 -0.00963 -0.06905 -0.05606 -0.12720 1.94243 A20 2.13839 0.00217 -0.01186 -0.00314 -0.01877 2.11961 A21 2.05170 -0.01770 0.00851 -0.08115 -0.07041 1.98128 A22 1.92526 0.00233 0.04339 0.01039 0.03581 1.96107 A23 1.33725 0.01770 0.11007 0.12567 0.23744 1.57469 A24 1.86036 0.00766 -0.01005 0.03524 0.02509 1.88546 A25 1.99495 0.00214 -0.00712 0.00375 -0.00502 1.98993 A26 1.79103 -0.00136 -0.00376 -0.02336 -0.02863 1.76240 A27 2.12338 -0.01254 0.04292 -0.10917 -0.06915 2.05422 A28 1.84253 -0.00122 -0.02924 -0.04156 -0.07524 1.76729 A29 1.73732 -0.00195 0.00740 -0.00231 0.00676 1.74408 A30 1.66363 0.01254 0.00098 0.04713 0.04778 1.71141 A31 2.87906 -0.01072 -0.00859 -0.04556 -0.05566 2.82339 A32 2.37387 -0.00207 0.00017 -0.01481 -0.01542 2.35845 A33 4.19008 -0.01553 -0.00335 -0.08429 -0.08919 4.10090 A34 3.98374 -0.00488 0.03287 -0.07393 -0.04406 3.93968 A35 2.19996 0.00130 -0.03482 0.00347 -0.03281 2.16715 A36 2.13085 0.00478 0.03063 0.12738 0.15565 2.28649 D1 0.01144 -0.00017 -0.00230 -0.00242 -0.00428 0.00716 D2 -3.13766 -0.00011 -0.00327 0.00049 -0.00266 -3.14032 D3 -3.13167 -0.00014 -0.00051 -0.00331 -0.00353 -3.13519 D4 0.00242 -0.00009 -0.00149 -0.00041 -0.00190 0.00051 D5 -0.01715 0.00012 0.00015 0.00125 0.00163 -0.01552 D6 3.12679 0.00006 0.00084 0.00040 0.00102 3.12781 D7 3.12596 0.00009 -0.00165 0.00215 0.00087 3.12683 D8 -0.01329 0.00003 -0.00095 0.00129 0.00026 -0.01303 D9 0.01711 -0.00015 0.00164 -0.00095 -0.00012 0.01700 D10 -3.06281 -0.00075 -0.00441 -0.01099 -0.01505 -3.07786 D11 -3.11701 -0.00018 0.00260 -0.00377 -0.00170 -3.11871 D12 0.08625 -0.00079 -0.00346 -0.01381 -0.01663 0.06962 D13 -0.03974 0.00052 0.00125 0.00581 0.00757 -0.03217 D14 3.09284 0.00006 -0.00701 -0.01142 -0.01635 3.07649 D15 3.03760 0.00111 0.00713 0.01494 0.02180 3.05940 D16 -0.11301 0.00065 -0.00113 -0.00229 -0.00212 -0.11512 D17 -0.69729 -0.00488 -0.06055 -0.05337 -0.10241 -0.79971 D18 3.06046 0.00405 0.02179 0.03462 0.05285 3.11331 D19 0.86050 0.00276 0.05661 0.03115 0.08566 0.94616 D20 2.50886 -0.00564 -0.06691 -0.06402 -0.11812 2.39074 D21 -0.01657 0.00330 0.01542 0.02397 0.03714 0.02057 D22 -2.21653 0.00200 0.05024 0.02050 0.06996 -2.14658 D23 0.03454 -0.00050 -0.00348 -0.00713 -0.01047 0.02406 D24 -3.11559 -0.00028 -0.00169 -0.00568 -0.00696 -3.12255 D25 -3.09867 -0.00007 0.00430 0.00891 0.01147 -3.08720 D26 0.03439 0.00016 0.00610 0.01036 0.01498 0.04937 D27 2.19191 0.00201 -0.01968 -0.00742 -0.02985 2.16206 D28 0.22629 -0.00214 -0.00474 -0.00268 -0.00785 0.21844 D29 -0.95837 0.00155 -0.02765 -0.02412 -0.05320 -1.01157 D30 -2.92399 -0.00260 -0.01271 -0.01938 -0.03120 -2.95519 D31 -0.00572 0.00020 0.00269 0.00342 0.00567 -0.00004 D32 3.13353 0.00026 0.00199 0.00427 0.00627 3.13980 D33 -3.13882 -0.00002 0.00095 0.00203 0.00223 -3.13659 D34 0.00042 0.00004 0.00026 0.00288 0.00283 0.00326 D35 0.01694 -0.00380 -0.02206 -0.03263 -0.05364 -0.03670 D36 3.11766 -0.00550 -0.02410 -0.04091 -0.06516 3.05250 D37 -2.55288 0.00825 0.07540 0.06946 0.15332 -2.39956 D38 0.54784 0.00655 0.07336 0.06118 0.14180 0.68964 D39 -0.26005 0.00117 -0.00847 -0.01445 -0.02346 -0.28351 D40 -2.26665 -0.00810 0.00943 -0.04398 -0.03388 -2.30053 D41 1.77605 0.00772 -0.02360 0.11557 0.08733 1.86339 D42 0.13698 0.00187 0.01956 0.03007 0.05031 0.18729 D43 -2.84719 0.00194 0.02263 0.03458 0.05940 -2.78779 Item Value Threshold Converged? Maximum Force 0.023874 0.000450 NO RMS Force 0.006835 0.000300 NO Maximum Displacement 0.337164 0.001800 NO RMS Displacement 0.062069 0.001200 NO Predicted change in Energy=-1.475862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.783654 -2.125124 0.083052 2 6 0 -3.385965 -2.149025 0.087822 3 6 0 -2.641072 -0.967670 0.042621 4 6 0 -3.305144 0.263216 0.012317 5 6 0 -4.719178 0.286501 -0.011615 6 6 0 -5.455892 -0.897704 0.023425 7 1 0 -0.807841 -1.850014 0.690728 8 1 0 -5.352062 -3.053360 0.124626 9 1 0 -2.867511 -3.108758 0.133212 10 6 0 -1.176653 -1.105162 -0.031585 11 6 0 -2.621712 1.590064 0.043560 12 1 0 -5.234593 1.241580 -0.053165 13 1 0 -6.540893 -0.875797 0.006577 14 1 0 -2.947759 2.166672 -0.851020 15 16 0 -0.085787 0.357634 -0.140349 16 8 0 -1.187539 1.521861 -0.178834 17 8 0 1.177467 -0.326304 -0.058026 18 1 0 -2.664189 2.098602 1.028303 19 1 0 -0.838801 -1.734625 -0.859683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397901 0.000000 3 C 2.435568 1.397322 0.000000 4 C 2.809834 2.414775 1.398924 0.000000 5 C 2.414343 2.778332 2.427841 1.414429 0.000000 6 C 1.400721 2.419617 2.815755 2.444091 1.395104 7 H 4.031382 2.664513 2.135254 3.341033 4.511822 8 H 1.089238 2.164420 3.421447 3.898996 3.402025 9 H 2.154450 1.091762 2.154935 3.402404 3.870068 10 C 3.750189 2.446419 1.472730 2.530782 3.806128 11 C 4.298624 3.816651 2.557807 1.492842 2.470159 12 H 3.399500 3.864389 3.408271 2.164315 1.086074 13 H 2.157442 3.403127 3.901070 3.430373 2.160997 14 H 4.760516 4.438320 3.273645 2.120429 2.716169 15 S 5.318265 4.150491 2.884335 3.224357 4.635725 16 O 5.128462 4.287141 2.891290 2.470824 3.745204 17 O 6.228211 4.916146 3.873334 4.521756 5.928584 18 H 4.819283 4.409966 3.220889 2.193557 2.930549 19 H 4.074690 2.749098 2.156514 3.291595 4.456624 6 7 8 9 10 6 C 0.000000 7 H 4.791301 0.000000 8 H 2.160527 4.734814 0.000000 9 H 3.405955 2.477398 2.485183 0.000000 10 C 4.284618 1.101164 4.610198 2.626891 0.000000 11 C 3.771203 3.942472 5.387279 4.706101 3.059099 12 H 2.152064 5.450456 4.300224 4.956134 4.687701 13 H 1.085352 5.855343 2.483754 4.300684 5.369277 14 H 4.055341 4.805206 5.829348 5.367059 3.809618 15 S 5.517311 2.466933 6.280028 4.452943 1.828002 16 O 4.910605 3.502834 6.194190 4.935819 2.631169 17 O 6.658422 2.612234 7.078485 4.913295 2.479758 18 H 4.216780 4.376249 5.880818 5.287640 3.687849 19 H 4.774709 1.555007 4.803900 2.643814 1.093670 11 12 13 14 15 11 C 0.000000 12 H 2.637791 0.000000 13 H 4.630530 2.488629 0.000000 14 H 1.113130 2.592678 4.785677 0.000000 15 S 2.825530 5.224860 6.573532 3.459560 0.000000 16 O 1.452915 4.058694 5.868691 1.991479 1.603359 17 O 4.256354 6.600969 7.738164 4.884799 1.438874 18 H 1.109114 2.917368 4.991974 1.901815 3.323383 19 H 3.879197 5.369474 5.831110 4.434850 2.337096 16 17 18 19 16 O 0.000000 17 O 3.003924 0.000000 18 H 1.992563 4.671039 0.000000 19 H 3.345126 2.586766 4.646522 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 -2.954368 -1.152870 -0.004211 2 6 0 -1.613562 -1.546550 0.032976 3 6 0 -0.581794 -0.604254 0.039472 4 6 0 -0.895525 0.758996 0.028902 5 6 0 -2.251666 1.156828 -0.027839 6 6 0 -3.275993 0.209834 -0.044375 7 1 0 0.932256 -1.954749 0.705146 8 1 0 -3.748978 -1.897875 -0.002861 9 1 0 -1.368960 -2.610135 0.062980 10 6 0 0.795706 -1.123427 -0.003953 11 6 0 0.113139 1.856195 0.114522 12 1 0 -2.494686 2.215038 -0.054067 13 1 0 -4.315549 0.518956 -0.086283 14 1 0 -0.021426 2.517699 -0.770556 15 16 0 2.237319 -0.000181 -0.044677 16 8 0 1.484321 1.415019 -0.075709 17 8 0 3.271654 -0.996152 0.047819 18 1 0 0.176654 2.336511 1.112217 19 1 0 0.980163 -1.801984 -0.841598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3490264 0.6654634 0.5223081 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 338.0897325477 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000853 -0.000206 0.004455 Ang= 0.52 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) = -0.368925781704E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003149321 0.000878925 0.000304849 2 6 -0.011870785 -0.012504784 0.000923645 3 6 0.006220025 0.009625116 -0.004481894 4 6 -0.013203835 0.001155393 0.006437146 5 6 0.004860262 -0.002847031 0.001186658 6 6 0.003338372 0.000341342 -0.000278123 7 1 0.003106864 0.003824094 0.016177351 8 1 0.000951451 0.000163661 -0.000114588 9 1 -0.001398035 0.000215994 -0.000445856 10 6 0.000444403 -0.013238776 0.002656285 11 6 0.021906783 -0.004658797 -0.009819476 12 1 -0.001033063 0.001141145 0.000099327 13 1 -0.001087511 0.000816680 -0.000059407 14 1 -0.002511856 0.007388222 0.007359138 15 16 -0.000490057 0.015192827 -0.004697004 16 8 -0.000281311 -0.006574879 0.004529687 17 8 0.000430140 0.002061133 0.003613525 18 1 -0.008673196 0.001252268 -0.004727858 19 1 -0.003857973 -0.004232532 -0.018663409 ------------------------------------------------------------------- Cartesian Forces: Max 0.021906783 RMS 0.006915024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015375694 RMS 0.004101664 Search for a local minimum. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.40D-02 DEPred=-1.48D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 4.0452D+00 1.6039D+00 Trust test= 9.50D-01 RLast= 5.35D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01788 0.01819 0.01840 0.02012 0.02021 Eigenvalues --- 0.02123 0.02155 0.02202 0.02286 0.02369 Eigenvalues --- 0.02825 0.03102 0.03913 0.04170 0.05172 Eigenvalues --- 0.05594 0.07815 0.08278 0.12076 0.14940 Eigenvalues --- 0.15961 0.16001 0.16020 0.16056 0.21884 Eigenvalues --- 0.21998 0.22720 0.22866 0.23765 0.24416 Eigenvalues --- 0.24820 0.27721 0.29532 0.33027 0.33558 Eigenvalues --- 0.33659 0.33669 0.33717 0.33967 0.35911 Eigenvalues --- 0.38118 0.39044 0.40718 0.42230 0.43346 Eigenvalues --- 0.45275 0.47649 0.48686 0.51855 0.74079 Eigenvalues --- 1.10878 RFO step: Lambda=-8.88072936D-03 EMin= 1.78819120D-02 Quartic linear search produced a step of 0.13845. Iteration 1 RMS(Cart)= 0.04188250 RMS(Int)= 0.00209052 Iteration 2 RMS(Cart)= 0.00179649 RMS(Int)= 0.00088222 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00088220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 -0.00488 0.00194 -0.01531 -0.01339 2.62826 R2 2.64698 -0.00023 -0.00061 -0.00338 -0.00404 2.64294 R3 2.05836 -0.00064 -0.00069 -0.00216 -0.00285 2.05551 R4 2.64056 0.01385 0.00264 0.04542 0.04810 2.68866 R5 2.06313 -0.00087 0.00160 -0.00111 0.00049 2.06362 R6 2.64358 0.00445 -0.00285 0.01155 0.00869 2.65228 R7 2.78306 0.00511 -0.00471 0.04490 0.04027 2.82333 R8 2.67288 -0.00531 -0.00003 -0.01893 -0.01894 2.65394 R9 2.82106 0.00489 -0.00200 0.00588 0.00375 2.82481 R10 2.63637 -0.00161 0.00105 -0.00679 -0.00579 2.63058 R11 2.05238 0.00149 -0.00058 0.00416 0.00358 2.05596 R12 2.05102 0.00110 0.00021 0.00418 0.00439 2.05541 R13 2.08090 0.00907 -0.01766 -0.01545 -0.03311 2.04779 R14 3.45442 0.01234 0.00713 0.00282 0.01010 3.46452 R15 2.06674 0.01538 -0.01670 0.01755 0.00085 2.06758 R16 2.10351 -0.00135 -0.00014 0.00042 0.00028 2.10379 R17 2.74561 -0.00576 0.00334 -0.00476 -0.00152 2.74409 R18 2.09592 -0.00329 -0.00192 -0.00208 -0.00400 2.09193 R19 3.02991 -0.00794 -0.00073 -0.01477 -0.01547 3.01444 R20 2.71908 -0.00040 0.00207 -0.00037 0.00170 2.72078 A1 2.08861 0.00074 -0.00202 0.00165 -0.00038 2.08822 A2 2.10257 -0.00111 0.00133 -0.00522 -0.00388 2.09869 A3 2.09201 0.00037 0.00069 0.00357 0.00426 2.09627 A4 2.11582 -0.00181 -0.00087 -0.00277 -0.00355 2.11228 A5 2.08286 -0.00025 -0.00036 -0.00464 -0.00504 2.07782 A6 2.08449 0.00206 0.00123 0.00741 0.00859 2.09308 A7 2.08464 -0.00268 0.00273 -0.01375 -0.01119 2.07346 A8 2.04068 0.00427 -0.00459 0.01112 0.00611 2.04679 A9 2.15685 -0.00158 0.00196 0.00360 0.00586 2.16270 A10 2.08222 0.00037 -0.00231 0.00485 0.00256 2.08478 A11 2.17034 -0.00098 0.00219 -0.00456 -0.00223 2.16812 A12 2.03019 0.00061 0.00006 -0.00017 -0.00029 2.02989 A13 2.11008 0.00121 0.00118 0.00417 0.00538 2.11547 A14 2.08238 -0.00023 -0.00182 -0.00224 -0.00408 2.07830 A15 2.09071 -0.00098 0.00064 -0.00190 -0.00129 2.08942 A16 2.08454 0.00216 0.00133 0.00611 0.00740 2.09195 A17 2.09222 -0.00027 -0.00135 0.00066 -0.00067 2.09155 A18 2.10642 -0.00190 0.00002 -0.00677 -0.00673 2.09969 A19 1.94243 0.00214 -0.01761 -0.01890 -0.03929 1.90314 A20 2.11961 -0.00295 -0.00260 -0.02098 -0.02468 2.09493 A21 1.98128 -0.00644 -0.00975 -0.03915 -0.04824 1.93305 A22 1.96107 -0.00447 0.00496 -0.01715 -0.01604 1.94503 A23 1.57469 0.00912 0.03287 0.08863 0.12205 1.69674 A24 1.88546 0.00673 0.00347 0.07889 0.08054 1.96600 A25 1.98993 0.00232 -0.00069 0.02051 0.01749 2.00742 A26 1.76240 -0.00070 -0.00396 0.04967 0.04157 1.80397 A27 2.05422 -0.00811 -0.00957 -0.09018 -0.09938 1.95484 A28 1.76729 0.00598 -0.01042 0.04277 0.03176 1.79905 A29 1.74408 0.00083 0.00094 0.02344 0.02429 1.76837 A30 1.71141 0.00262 0.00662 0.00814 0.01358 1.72499 A31 2.82339 -0.00371 -0.00771 -0.03611 -0.04411 2.77928 A32 2.35845 0.00303 -0.00213 -0.00794 -0.00939 2.34906 A33 4.10090 -0.00939 -0.01235 -0.06013 -0.07292 4.02797 A34 3.93968 -0.00138 -0.00610 -0.01129 -0.01883 3.92084 A35 2.16715 -0.00067 -0.00454 0.00051 -0.00456 2.16259 A36 2.28649 -0.00861 0.02155 -0.12693 -0.10560 2.18089 D1 0.00716 -0.00007 -0.00059 -0.00306 -0.00361 0.00355 D2 -3.14032 0.00011 -0.00037 -0.00268 -0.00305 3.13982 D3 -3.13519 -0.00015 -0.00049 -0.00205 -0.00249 -3.13769 D4 0.00051 0.00004 -0.00026 -0.00167 -0.00193 -0.00142 D5 -0.01552 -0.00005 0.00023 0.00173 0.00201 -0.01351 D6 3.12781 0.00000 0.00014 0.00203 0.00219 3.13000 D7 3.12683 0.00002 0.00012 0.00074 0.00090 3.12773 D8 -0.01303 0.00007 0.00004 0.00103 0.00108 -0.01195 D9 0.01700 0.00001 -0.00002 -0.00290 -0.00295 0.01405 D10 -3.07786 -0.00026 -0.00208 -0.02515 -0.02728 -3.10514 D11 -3.11871 -0.00017 -0.00024 -0.00324 -0.00347 -3.12218 D12 0.06962 -0.00044 -0.00230 -0.02549 -0.02780 0.04182 D13 -0.03217 0.00008 0.00105 0.00959 0.01065 -0.02152 D14 3.07649 0.00016 -0.00226 0.01423 0.01201 3.08850 D15 3.05940 0.00053 0.00302 0.03357 0.03667 3.09607 D16 -0.11512 0.00061 -0.00029 0.03821 0.03803 -0.07709 D17 -0.79971 -0.00585 -0.01418 -0.04413 -0.05679 -0.85649 D18 3.11331 0.00237 0.00732 0.03357 0.04000 -3.12988 D19 0.94616 0.00304 0.01186 0.03306 0.04455 0.99071 D20 2.39074 -0.00610 -0.01635 -0.06689 -0.08198 2.30876 D21 0.02057 0.00212 0.00514 0.01080 0.01480 0.03537 D22 -2.14658 0.00279 0.00969 0.01029 0.01936 -2.12722 D23 0.02406 -0.00011 -0.00145 -0.01061 -0.01210 0.01197 D24 -3.12255 -0.00007 -0.00096 -0.00424 -0.00521 -3.12776 D25 -3.08720 -0.00015 0.00159 -0.01480 -0.01331 -3.10051 D26 0.04937 -0.00011 0.00207 -0.00843 -0.00642 0.04295 D27 2.16206 0.00139 -0.00413 0.04872 0.04557 2.20763 D28 0.21844 -0.00306 -0.00109 -0.07009 -0.07198 0.14646 D29 -1.01157 0.00146 -0.00737 0.05332 0.04694 -0.96463 D30 -2.95519 -0.00298 -0.00432 -0.06548 -0.07061 -3.02580 D31 -0.00004 0.00012 0.00079 0.00509 0.00587 0.00583 D32 3.13980 0.00007 0.00087 0.00480 0.00570 -3.13768 D33 -3.13659 0.00008 0.00031 -0.00131 -0.00105 -3.13764 D34 0.00326 0.00002 0.00039 -0.00160 -0.00122 0.00203 D35 -0.03670 -0.00140 -0.00743 -0.01710 -0.02356 -0.06026 D36 3.05250 -0.00324 -0.00902 -0.04749 -0.05837 2.99412 D37 -2.39956 0.00431 0.02123 0.06205 0.08450 -2.31506 D38 0.68964 0.00246 0.01963 0.03165 0.04969 0.73933 D39 -0.28351 0.00314 -0.00325 0.06887 0.06623 -0.21728 D40 -2.30053 -0.00536 -0.00469 -0.06179 -0.06692 -2.36745 D41 1.86339 0.00155 0.01209 0.00299 0.01420 1.87758 D42 0.18729 -0.00114 0.00697 -0.02741 -0.02047 0.16682 D43 -2.78779 0.00281 0.00822 0.05137 0.05829 -2.72950 Item Value Threshold Converged? Maximum Force 0.015376 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.174442 0.001800 NO RMS Displacement 0.041849 0.001200 NO Predicted change in Energy=-5.256401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.792472 -2.131831 0.092353 2 6 0 -3.402546 -2.176441 0.070414 3 6 0 -2.631407 -0.982318 0.009517 4 6 0 -3.297920 0.252678 -0.011184 5 6 0 -4.702000 0.279833 0.002145 6 6 0 -5.445724 -0.895918 0.049777 7 1 0 -0.823085 -1.816051 0.715016 8 1 0 -5.369481 -3.052529 0.142678 9 1 0 -2.902527 -3.146615 0.105751 10 6 0 -1.146160 -1.129231 -0.058404 11 6 0 -2.609665 1.579630 -0.008332 12 1 0 -5.212576 1.240107 -0.027181 13 1 0 -6.532718 -0.857868 0.055842 14 1 0 -2.939826 2.235506 -0.845119 15 16 0 -0.078752 0.360032 -0.120781 16 8 0 -1.168135 1.524063 -0.174250 17 8 0 1.201984 -0.279206 0.034285 18 1 0 -2.729721 2.071276 0.976208 19 1 0 -0.856050 -1.742530 -0.916771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390816 0.000000 3 C 2.449173 1.422777 0.000000 4 C 2.816077 2.432740 1.403525 0.000000 5 C 2.415046 2.779662 2.424960 1.404405 0.000000 6 C 1.398582 2.411378 2.815931 2.436401 1.392043 7 H 4.030318 2.683097 2.112550 3.306330 4.466195 8 H 1.087730 2.154434 3.435194 3.903772 3.401458 9 H 2.145194 1.092019 2.183335 3.424209 3.871612 10 C 3.784644 2.490887 1.494040 2.557729 3.825327 11 C 4.306939 3.839652 2.562102 1.494825 2.463219 12 H 3.400110 3.867627 3.406311 2.154339 1.087969 13 H 2.157028 3.396590 3.903570 3.420778 2.156102 14 H 4.835782 4.529634 3.343638 2.180662 2.765460 15 S 5.336101 4.185434 2.887028 3.222822 4.625577 16 O 5.154849 4.329686 2.908072 2.485759 3.750657 17 O 6.274480 4.980210 3.897417 4.531457 5.930479 18 H 4.764688 4.395026 3.204464 2.145948 2.836891 19 H 4.082316 2.765403 2.141920 3.280803 4.441361 6 7 8 9 10 6 C 0.000000 7 H 4.760040 0.000000 8 H 2.159958 4.746174 0.000000 9 H 3.396560 2.542772 2.469023 0.000000 10 C 4.307249 1.083641 4.644992 2.679853 0.000000 11 C 3.764963 3.904581 5.394097 4.736684 3.079331 12 H 2.150089 5.399870 4.298860 4.959570 4.706429 13 H 1.087676 5.826880 2.485397 4.291752 5.394599 14 H 4.109280 4.830086 5.902735 5.465599 3.893278 15 S 5.514607 2.447024 6.301333 4.507948 1.833345 16 O 4.919783 3.473646 6.220687 4.990166 2.655913 17 O 6.676271 2.631765 7.133527 5.007410 2.498982 18 H 4.127855 4.337603 5.823786 5.292821 3.717706 19 H 4.766138 1.633775 4.817633 2.684227 1.094117 11 12 13 14 15 11 C 0.000000 12 H 2.625028 0.000000 13 H 4.619075 2.480155 0.000000 14 H 1.113280 2.612514 4.825926 0.000000 15 S 2.811687 5.209553 6.570248 3.496830 0.000000 16 O 1.452111 4.057063 5.874120 2.023637 1.595175 17 O 4.240961 6.592319 7.756347 4.924603 1.439775 18 H 1.107000 2.803961 4.887713 1.840746 3.340566 19 H 3.864863 5.354139 5.826934 4.491328 2.378773 16 17 18 19 16 O 0.000000 17 O 2.985419 0.000000 18 H 2.015328 4.676568 0.000000 19 H 3.364426 2.698394 4.651788 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 -2.979715 -1.134405 0.008588 2 6 0 -1.653721 -1.554057 0.008332 3 6 0 -0.586718 -0.612924 0.000218 4 6 0 -0.893105 0.756718 0.009684 5 6 0 -2.237229 1.163658 0.000518 6 6 0 -3.272543 0.233124 -0.003554 7 1 0 0.909918 -1.925440 0.707501 8 1 0 -3.785589 -1.864902 0.018507 9 1 0 -1.436197 -2.624133 0.019564 10 6 0 0.804449 -1.155605 -0.047818 11 6 0 0.128514 1.846378 0.068331 12 1 0 -2.467745 2.226910 -0.005215 13 1 0 -4.308403 0.564663 -0.014332 14 1 0 0.009436 2.590120 -0.751463 15 16 0 2.236523 -0.010925 -0.042615 16 8 0 1.504812 1.406155 -0.075310 17 8 0 3.291954 -0.977885 0.112326 18 1 0 0.121428 2.324751 1.066608 19 1 0 0.939063 -1.800665 -0.921242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3500255 0.6605185 0.5193200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5351165695 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000262 0.000164 0.002366 Ang= -0.27 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) = -0.421322735281E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002479630 -0.000487517 0.000133406 2 6 0.006266743 0.005634385 -0.000091890 3 6 0.000841601 -0.003036250 -0.002711997 4 6 0.003723915 -0.004695200 -0.000428760 5 6 -0.003917410 -0.000439598 -0.000082253 6 6 -0.002015017 0.002282889 -0.000026418 7 1 0.007062508 -0.002982901 0.015904603 8 1 -0.000236632 -0.000530089 -0.000104417 9 1 0.000395851 0.002385851 -0.000490362 10 6 -0.021004248 -0.005877287 -0.001270231 11 6 0.016745849 0.000235136 -0.001002610 12 1 -0.001445038 0.000760415 0.000132468 13 1 -0.000464256 0.000455830 0.000045634 14 1 0.000121071 -0.001717015 0.003946830 15 16 0.006130574 0.011682867 -0.007732374 16 8 -0.008988120 -0.006162336 0.003089071 17 8 -0.002597863 0.001680511 0.004210369 18 1 -0.003068356 0.003178388 -0.000848297 19 1 -0.000030801 -0.002368076 -0.012672772 ------------------------------------------------------------------- Cartesian Forces: Max 0.021004248 RMS 0.005666425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015347681 RMS 0.003307738 Search for a local minimum. Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -5.24D-03 DEPred=-5.26D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0452D+00 1.0625D+00 Trust test= 9.97D-01 RLast= 3.54D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01766 0.01813 0.01829 0.02012 0.02020 Eigenvalues --- 0.02121 0.02154 0.02201 0.02285 0.02371 Eigenvalues --- 0.02850 0.02991 0.03694 0.04465 0.05081 Eigenvalues --- 0.05628 0.08142 0.08774 0.12361 0.14715 Eigenvalues --- 0.15987 0.16001 0.16019 0.16109 0.21812 Eigenvalues --- 0.22267 0.22421 0.22754 0.23860 0.24426 Eigenvalues --- 0.24649 0.26499 0.28316 0.32273 0.33308 Eigenvalues --- 0.33652 0.33675 0.33684 0.34006 0.35311 Eigenvalues --- 0.38606 0.39505 0.41538 0.42577 0.42768 Eigenvalues --- 0.45746 0.48449 0.48879 0.52015 0.76650 Eigenvalues --- 1.09438 RFO step: Lambda=-5.10436924D-03 EMin= 1.76557682D-02 Quartic linear search produced a step of 0.15658. Iteration 1 RMS(Cart)= 0.02782299 RMS(Int)= 0.00125767 Iteration 2 RMS(Cart)= 0.00111294 RMS(Int)= 0.00048429 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00048427 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62826 0.00058 -0.00210 0.00178 -0.00032 2.62794 R2 2.64294 0.00273 -0.00063 0.00488 0.00421 2.64715 R3 2.05551 0.00057 -0.00045 0.00049 0.00004 2.05555 R4 2.68866 -0.01056 0.00753 -0.01578 -0.00821 2.68044 R5 2.06362 -0.00195 0.00008 -0.00616 -0.00608 2.05754 R6 2.65228 -0.00241 0.00136 -0.00354 -0.00229 2.64999 R7 2.82333 -0.00773 0.00631 -0.03394 -0.02753 2.79579 R8 2.65394 0.00506 -0.00297 0.00912 0.00615 2.66009 R9 2.82481 0.00206 0.00059 0.00675 0.00709 2.83190 R10 2.63058 -0.00113 -0.00091 -0.00101 -0.00195 2.62863 R11 2.05596 0.00135 0.00056 0.00525 0.00581 2.06177 R12 2.05541 0.00048 0.00069 0.00240 0.00308 2.05849 R13 2.04779 0.01535 -0.00519 0.03845 0.03327 2.08105 R14 3.46452 0.00980 0.00158 0.04601 0.04785 3.51237 R15 2.06758 0.01126 0.00013 0.03342 0.03355 2.10113 R16 2.10379 -0.00401 0.00004 -0.01615 -0.01610 2.08769 R17 2.74409 -0.01121 -0.00024 -0.03638 -0.03676 2.70733 R18 2.09193 0.00099 -0.00063 -0.01003 -0.01066 2.08127 R19 3.01444 -0.00586 -0.00242 -0.00029 -0.00261 3.01183 R20 2.72078 -0.00260 0.00027 -0.00725 -0.00699 2.71380 A1 2.08822 0.00081 -0.00006 0.00405 0.00398 2.09221 A2 2.09869 -0.00049 -0.00061 -0.00403 -0.00464 2.09405 A3 2.09627 -0.00032 0.00067 -0.00002 0.00065 2.09693 A4 2.11228 0.00086 -0.00056 0.00138 0.00087 2.11315 A5 2.07782 0.00108 -0.00079 0.00749 0.00666 2.08448 A6 2.09308 -0.00193 0.00134 -0.00883 -0.00752 2.08555 A7 2.07346 0.00165 -0.00175 -0.00090 -0.00279 2.07066 A8 2.04679 -0.00242 0.00096 -0.00984 -0.00917 2.03762 A9 2.16270 0.00078 0.00092 0.01104 0.01219 2.17489 A10 2.08478 0.00043 0.00040 0.00511 0.00560 2.09038 A11 2.16812 -0.00082 -0.00035 -0.00690 -0.00738 2.16074 A12 2.02989 0.00038 -0.00005 0.00156 0.00151 2.03140 A13 2.11547 -0.00175 0.00084 -0.00441 -0.00358 2.11189 A14 2.07830 0.00183 -0.00064 0.00856 0.00792 2.08622 A15 2.08942 -0.00007 -0.00020 -0.00415 -0.00435 2.08507 A16 2.09195 -0.00199 0.00116 -0.00511 -0.00399 2.08796 A17 2.09155 0.00145 -0.00011 0.00690 0.00682 2.09836 A18 2.09969 0.00055 -0.00105 -0.00179 -0.00283 2.09686 A19 1.90314 0.00340 -0.00615 0.00016 -0.00808 1.89506 A20 2.09493 -0.00178 -0.00386 -0.00898 -0.01290 2.08203 A21 1.93305 -0.00171 -0.00755 0.00533 -0.00213 1.93092 A22 1.94503 -0.00437 -0.00251 -0.03286 -0.03635 1.90868 A23 1.69674 0.00476 0.01911 0.07399 0.09346 1.79019 A24 1.96600 -0.00007 0.01261 -0.00712 0.00506 1.97106 A25 2.00742 0.00068 0.00274 0.00896 0.01106 2.01848 A26 1.80397 -0.00086 0.00651 0.00350 0.00923 1.81320 A27 1.95484 -0.00268 -0.01556 -0.07443 -0.08975 1.86510 A28 1.79905 0.00256 0.00497 0.02480 0.02984 1.82889 A29 1.76837 -0.00171 0.00380 -0.00522 -0.00215 1.76623 A30 1.72499 0.00216 0.00213 0.00946 0.00947 1.73446 A31 2.77928 -0.00081 -0.00691 -0.01435 -0.02198 2.75730 A32 2.34906 0.00287 -0.00147 0.00302 0.00230 2.35136 A33 4.02797 -0.00349 -0.01142 -0.00365 -0.01502 4.01295 A34 3.92084 -0.00274 -0.00295 -0.08155 -0.08469 3.83615 A35 2.16259 -0.00180 -0.00071 -0.03162 -0.03257 2.13002 A36 2.18089 -0.00165 -0.01654 -0.00963 -0.02611 2.15478 D1 0.00355 -0.00004 -0.00056 -0.00437 -0.00496 -0.00141 D2 3.13982 0.00020 -0.00048 0.00305 0.00262 -3.14075 D3 -3.13769 -0.00013 -0.00039 -0.00523 -0.00566 3.13984 D4 -0.00142 0.00012 -0.00030 0.00218 0.00192 0.00050 D5 -0.01351 0.00002 0.00031 0.00405 0.00433 -0.00918 D6 3.13000 0.00004 0.00034 0.00392 0.00427 3.13427 D7 3.12773 0.00010 0.00014 0.00491 0.00503 3.13276 D8 -0.01195 0.00013 0.00017 0.00479 0.00497 -0.00698 D9 0.01405 0.00012 -0.00046 -0.00024 -0.00063 0.01342 D10 -3.10514 0.00002 -0.00427 -0.01465 -0.01889 -3.12402 D11 -3.12218 -0.00014 -0.00054 -0.00777 -0.00825 -3.13043 D12 0.04182 -0.00023 -0.00435 -0.02217 -0.02651 0.01532 D13 -0.02152 -0.00013 0.00167 0.00509 0.00670 -0.01482 D14 3.08850 -0.00037 0.00188 -0.00420 -0.00253 3.08597 D15 3.09607 -0.00007 0.00574 0.02022 0.02620 3.12227 D16 -0.07709 -0.00031 0.00596 0.01093 0.01697 -0.06012 D17 -0.85649 -0.00424 -0.00889 -0.05431 -0.06325 -0.91975 D18 -3.12988 0.00039 0.00626 0.00294 0.00883 -3.12105 D19 0.99071 0.00219 0.00698 0.03457 0.04141 1.03212 D20 2.30876 -0.00435 -0.01284 -0.06934 -0.08249 2.22627 D21 0.03537 0.00028 0.00232 -0.01208 -0.01040 0.02497 D22 -2.12722 0.00208 0.00303 0.01954 0.02217 -2.10504 D23 0.01197 0.00005 -0.00189 -0.00555 -0.00744 0.00452 D24 -3.12776 -0.00012 -0.00082 -0.00744 -0.00830 -3.13606 D25 -3.10051 0.00029 -0.00208 0.00318 0.00129 -3.09922 D26 0.04295 0.00012 -0.00101 0.00129 0.00043 0.04338 D27 2.20763 -0.00058 0.00713 -0.00214 0.00532 2.21295 D28 0.14646 0.00011 -0.01127 -0.00787 -0.01904 0.12742 D29 -0.96463 -0.00081 0.00735 -0.01110 -0.00355 -0.96818 D30 -3.02580 -0.00012 -0.01106 -0.01683 -0.02791 -3.05371 D31 0.00583 -0.00003 0.00092 0.00090 0.00184 0.00767 D32 -3.13768 -0.00006 0.00089 0.00103 0.00191 -3.13577 D33 -3.13764 0.00014 -0.00016 0.00281 0.00272 -3.13492 D34 0.00203 0.00012 -0.00019 0.00295 0.00279 0.00482 D35 -0.06026 0.00020 -0.00369 0.01126 0.00809 -0.05217 D36 2.99412 -0.00136 -0.00914 -0.03173 -0.04232 2.95180 D37 -2.31506 0.00146 0.01323 0.05483 0.06805 -2.24701 D38 0.73933 -0.00009 0.00778 0.01185 0.01763 0.75696 D39 -0.21728 -0.00023 0.01037 0.00929 0.01958 -0.19770 D40 -2.36745 0.00006 -0.01048 0.01042 -0.00028 -2.36773 D41 1.87758 0.00233 0.00222 0.08116 0.08341 1.96100 D42 0.16682 0.00006 -0.00321 -0.01097 -0.01425 0.15257 D43 -2.72950 0.00389 0.00913 0.10225 0.10987 -2.61963 Item Value Threshold Converged? Maximum Force 0.015348 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.110820 0.001800 NO RMS Displacement 0.027940 0.001200 NO Predicted change in Energy=-2.787378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788214 -2.132233 0.091009 2 6 0 -3.398909 -2.179884 0.052736 3 6 0 -2.627107 -0.991592 -0.012266 4 6 0 -3.292799 0.242613 -0.021013 5 6 0 -4.699516 0.278266 0.016176 6 6 0 -5.444867 -0.895097 0.067080 7 1 0 -0.842105 -1.799587 0.762781 8 1 0 -5.362606 -3.054711 0.139104 9 1 0 -2.895983 -3.145402 0.070888 10 6 0 -1.157829 -1.154361 -0.071931 11 6 0 -2.592588 1.567540 -0.017756 12 1 0 -5.213589 1.240529 0.003970 13 1 0 -6.533054 -0.851301 0.089934 14 1 0 -2.922892 2.231015 -0.837020 15 16 0 -0.076935 0.356739 -0.125572 16 8 0 -1.168841 1.516923 -0.169035 17 8 0 1.200667 -0.261575 0.092929 18 1 0 -2.755976 2.116118 0.923180 19 1 0 -0.865634 -1.751413 -0.963228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.445836 1.418430 0.000000 4 C 2.808685 2.425942 1.402314 0.000000 5 C 2.413291 2.781261 2.430684 1.407660 0.000000 6 C 1.400811 2.415952 2.820528 2.435886 1.391014 7 H 4.016678 2.680678 2.107080 3.284938 4.444604 8 H 1.087752 2.151484 3.429625 3.896419 3.400519 9 H 2.146498 1.088802 2.172121 3.412413 3.870042 10 C 3.763307 2.467728 1.479470 2.551907 3.821482 11 C 4.303595 3.833838 2.559371 1.498578 2.470329 12 H 3.400595 3.872294 3.416506 2.164692 1.091041 13 H 2.164545 3.404318 3.909801 3.421726 2.154814 14 H 4.835142 4.524852 3.339596 2.180926 2.774449 15 S 5.332734 4.183511 2.886904 3.219587 4.625420 16 O 5.146244 4.323051 2.905816 2.481325 3.746230 17 O 6.274238 4.983736 3.898185 4.523100 5.925325 18 H 4.782362 4.430199 3.248003 2.165571 2.824483 19 H 4.079592 2.762834 2.141132 3.279488 4.447187 6 7 8 9 10 6 C 0.000000 7 H 4.742100 0.000000 8 H 2.162380 4.732783 0.000000 9 H 3.400102 2.551147 2.469232 0.000000 10 C 4.297119 1.101245 4.619092 2.646852 0.000000 11 C 3.769254 3.874400 5.390993 4.723530 3.077371 12 H 2.149039 5.378472 4.299948 4.961065 4.710673 13 H 1.089308 5.808517 2.495472 4.300180 5.386194 14 H 4.117078 4.809863 5.902874 5.452603 3.893787 15 S 5.515334 2.454465 6.296536 4.500070 1.858665 16 O 4.915078 3.460387 6.211477 4.977737 2.673071 17 O 6.675713 2.643312 7.133042 5.009939 2.527202 18 H 4.126797 4.361350 5.843523 5.331941 3.773639 19 H 4.771183 1.726841 4.810039 2.671127 1.111872 11 12 13 14 15 11 C 0.000000 12 H 2.641412 0.000000 13 H 4.624896 2.474698 0.000000 14 H 1.104759 2.633557 4.836650 0.000000 15 S 2.793953 5.213740 6.571703 3.481169 0.000000 16 O 1.432656 4.057870 5.869440 2.008189 1.593793 17 O 4.212683 6.588392 7.756174 4.907295 1.436078 18 H 1.101359 2.766128 4.875058 1.771825 3.372322 19 H 3.858981 5.365808 5.834295 4.484191 2.401670 16 17 18 19 16 O 0.000000 17 O 2.974265 0.000000 18 H 2.017663 4.690178 0.000000 19 H 3.377084 2.757659 4.699970 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 -2.978353 -1.126977 0.013947 2 6 0 -1.654177 -1.551332 -0.005652 3 6 0 -0.586368 -0.617806 -0.021552 4 6 0 -0.889966 0.751090 -0.000638 5 6 0 -2.234136 1.168693 0.017243 6 6 0 -3.272114 0.242673 0.019913 7 1 0 0.892674 -1.903106 0.753190 8 1 0 -3.783428 -1.858380 0.024284 9 1 0 -1.434093 -2.617645 -0.010971 10 6 0 0.783829 -1.174135 -0.065037 11 6 0 0.144690 1.833740 0.054993 12 1 0 -2.465965 2.234763 0.028238 13 1 0 -4.307362 0.581468 0.028351 14 1 0 0.026448 2.583829 -0.747426 15 16 0 2.236693 -0.014947 -0.054811 16 8 0 1.503746 1.400138 -0.077138 17 8 0 3.292020 -0.964380 0.162403 18 1 0 0.115777 2.380773 1.010457 19 1 0 0.922294 -1.804295 -0.970567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3542824 0.6609496 0.5201340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6088830478 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000853 0.000003 0.000818 Ang= 0.14 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) = -0.452999392243E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9987 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 0.000858291 -0.000183616 -0.000001327 2 6 0.001805563 0.003429696 -0.000917822 3 6 -0.005281113 -0.000166355 -0.001628586 4 6 0.002350910 0.000294378 0.001596165 5 6 -0.001356933 0.000741111 -0.000435246 6 6 -0.001294099 0.000577470 -0.000038900 7 1 0.005017924 0.000121072 0.004416157 8 1 -0.000600165 -0.000337454 0.000039041 9 1 0.000357567 0.000182798 -0.000093590 10 6 -0.002886628 -0.004920274 -0.001724620 11 6 0.004505123 0.000788620 -0.000154347 12 1 0.000297394 -0.000456964 0.000048128 13 1 0.000576727 -0.000306717 0.000077456 14 1 -0.001169777 -0.000888589 -0.003578039 15 16 0.001585614 0.005151072 -0.010292813 16 8 -0.000412649 -0.005727157 0.002799516 17 8 -0.001795165 0.000295254 0.005669644 18 1 -0.001588680 0.000213399 0.004941440 19 1 -0.000969904 0.001192256 -0.000722255 ------------------------------------------------------------------- Cartesian Forces: Max 0.010292813 RMS 0.002709867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004715003 RMS 0.001445536 Search for a local minimum. Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -3.17D-03 DEPred=-2.79D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 4.0452D+00 8.5063D-01 Trust test= 1.14D+00 RLast= 2.84D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01648 0.01814 0.01824 0.02010 0.02020 Eigenvalues --- 0.02122 0.02153 0.02200 0.02284 0.02356 Eigenvalues --- 0.02378 0.02898 0.03574 0.04426 0.05015 Eigenvalues --- 0.06563 0.08479 0.08844 0.12457 0.14392 Eigenvalues --- 0.16001 0.16010 0.16024 0.16130 0.21895 Eigenvalues --- 0.22011 0.22385 0.22743 0.23902 0.24254 Eigenvalues --- 0.24657 0.28010 0.29359 0.31401 0.33369 Eigenvalues --- 0.33653 0.33675 0.33697 0.34326 0.35341 Eigenvalues --- 0.38562 0.39475 0.41320 0.42537 0.42761 Eigenvalues --- 0.45156 0.48396 0.48687 0.51737 0.76498 Eigenvalues --- 1.08522 RFO step: Lambda=-1.70006045D-03 EMin= 1.64808365D-02 Quartic linear search produced a step of 0.26888. Iteration 1 RMS(Cart)= 0.01993796 RMS(Int)= 0.00168004 Iteration 2 RMS(Cart)= 0.00134306 RMS(Int)= 0.00080971 Iteration 3 RMS(Cart)= 0.00001289 RMS(Int)= 0.00080965 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00026 -0.00008 -0.00328 -0.00334 2.62460 R2 2.64715 0.00043 0.00113 0.00021 0.00134 2.64849 R3 2.05555 0.00060 0.00001 0.00206 0.00208 2.05763 R4 2.68044 -0.00384 -0.00221 0.00139 -0.00080 2.67965 R5 2.05754 0.00000 -0.00163 0.00025 -0.00139 2.05615 R6 2.64999 -0.00112 -0.00062 -0.00172 -0.00280 2.64719 R7 2.79579 0.00269 -0.00740 0.01626 0.00894 2.80473 R8 2.66009 0.00125 0.00165 -0.00164 -0.00001 2.66008 R9 2.83190 -0.00136 0.00191 0.00053 0.00184 2.83375 R10 2.62863 0.00005 -0.00052 -0.00084 -0.00139 2.62725 R11 2.06177 -0.00054 0.00156 -0.00082 0.00074 2.06251 R12 2.05849 -0.00059 0.00083 -0.00102 -0.00019 2.05831 R13 2.08105 0.00472 0.00894 0.00276 0.01171 2.09276 R14 3.51237 0.00182 0.01286 0.00680 0.02025 3.53262 R15 2.10113 -0.00032 0.00902 -0.01099 -0.00197 2.09917 R16 2.08769 0.00247 -0.00433 0.00701 0.00268 2.09037 R17 2.70733 -0.00177 -0.00989 -0.01065 -0.02071 2.68662 R18 2.08127 0.00456 -0.00287 0.01637 0.01351 2.09478 R19 3.01183 -0.00422 -0.00070 -0.00684 -0.00719 3.00465 R20 2.71380 -0.00086 -0.00188 0.00262 0.00074 2.71454 A1 2.09221 -0.00004 0.00107 0.00027 0.00132 2.09353 A2 2.09405 0.00036 -0.00125 0.00171 0.00047 2.09452 A3 2.09693 -0.00032 0.00018 -0.00197 -0.00179 2.09513 A4 2.11315 0.00058 0.00024 0.00184 0.00209 2.11524 A5 2.08448 0.00013 0.00179 0.00136 0.00314 2.08762 A6 2.08555 -0.00071 -0.00202 -0.00321 -0.00524 2.08031 A7 2.07066 0.00054 -0.00075 -0.00326 -0.00411 2.06655 A8 2.03762 -0.00024 -0.00246 0.00062 -0.00193 2.03569 A9 2.17489 -0.00030 0.00328 0.00263 0.00605 2.18094 A10 2.09038 0.00005 0.00151 0.00245 0.00418 2.09456 A11 2.16074 0.00012 -0.00198 -0.00005 -0.00265 2.15808 A12 2.03140 -0.00016 0.00041 -0.00188 -0.00117 2.03023 A13 2.11189 -0.00048 -0.00096 -0.00014 -0.00118 2.11071 A14 2.08622 0.00019 0.00213 -0.00083 0.00135 2.08756 A15 2.08507 0.00029 -0.00117 0.00096 -0.00016 2.08491 A16 2.08796 -0.00066 -0.00107 -0.00112 -0.00226 2.08570 A17 2.09836 0.00003 0.00183 -0.00120 0.00066 2.09903 A18 2.09686 0.00062 -0.00076 0.00233 0.00160 2.09846 A19 1.89506 0.00358 -0.00217 0.01038 0.00627 1.90133 A20 2.08203 -0.00124 -0.00347 -0.00951 -0.01226 2.06978 A21 1.93092 -0.00024 -0.00057 -0.00655 -0.00737 1.92355 A22 1.90868 -0.00309 -0.00977 -0.02585 -0.03593 1.87275 A23 1.79019 0.00097 0.02513 0.04266 0.06825 1.85844 A24 1.97106 -0.00160 0.00136 -0.00437 -0.00320 1.96786 A25 2.01848 -0.00013 0.00297 0.00093 0.00349 2.02197 A26 1.81320 0.00058 0.00248 0.01131 0.01370 1.82690 A27 1.86510 0.00238 -0.02413 0.00576 -0.01846 1.84664 A28 1.82889 0.00129 0.00802 0.01893 0.02725 1.85614 A29 1.76623 -0.00044 -0.00058 0.00311 0.00048 1.76671 A30 1.73446 0.00089 0.00255 -0.00229 -0.00494 1.72952 A31 2.75730 -0.00130 -0.00591 -0.02345 -0.03128 2.72602 A32 2.35136 0.00209 0.00062 0.00738 0.00944 2.36080 A33 4.01295 -0.00148 -0.00404 -0.01606 -0.01963 3.99333 A34 3.83615 0.00078 -0.02277 0.00139 -0.02166 3.81449 A35 2.13002 -0.00094 -0.00876 -0.01819 -0.02710 2.10291 A36 2.15478 -0.00184 -0.00702 -0.03434 -0.04092 2.11386 D1 -0.00141 0.00003 -0.00133 0.00268 0.00129 -0.00012 D2 -3.14075 0.00013 0.00070 0.00290 0.00359 -3.13716 D3 3.13984 -0.00002 -0.00152 0.00106 -0.00050 3.13934 D4 0.00050 0.00008 0.00052 0.00129 0.00180 0.00230 D5 -0.00918 -0.00006 0.00117 0.00120 0.00235 -0.00683 D6 3.13427 0.00001 0.00115 0.00015 0.00132 3.13559 D7 3.13276 -0.00001 0.00135 0.00282 0.00414 3.13690 D8 -0.00698 0.00005 0.00134 0.00177 0.00311 -0.00387 D9 0.01342 0.00011 -0.00017 -0.00374 -0.00380 0.00962 D10 -3.12402 0.00015 -0.00508 -0.00388 -0.00907 -3.13309 D11 -3.13043 0.00001 -0.00222 -0.00397 -0.00608 -3.13651 D12 0.01532 0.00006 -0.00713 -0.00410 -0.01135 0.00396 D13 -0.01482 -0.00021 0.00180 0.00094 0.00265 -0.01217 D14 3.08597 -0.00022 -0.00068 0.01647 0.01560 3.10157 D15 3.12227 -0.00026 0.00704 0.00108 0.00838 3.13065 D16 -0.06012 -0.00026 0.00456 0.01662 0.02132 -0.03880 D17 -0.91975 -0.00256 -0.01701 -0.05538 -0.07269 -0.99244 D18 -3.12105 -0.00055 0.00238 -0.02077 -0.01865 -3.13970 D19 1.03212 0.00040 0.01113 -0.00257 0.00845 1.04057 D20 2.22627 -0.00252 -0.02218 -0.05551 -0.07832 2.14795 D21 0.02497 -0.00050 -0.00280 -0.02090 -0.02428 0.00070 D22 -2.10504 0.00044 0.00596 -0.00271 0.00283 -2.10222 D23 0.00452 0.00018 -0.00200 0.00294 0.00095 0.00548 D24 -3.13606 0.00003 -0.00223 0.00144 -0.00081 -3.13687 D25 -3.09922 0.00018 0.00035 -0.01150 -0.01103 -3.11025 D26 0.04338 0.00003 0.00012 -0.01301 -0.01279 0.03059 D27 2.21295 -0.00043 0.00143 -0.00542 -0.00395 2.20900 D28 0.12742 0.00015 -0.00512 -0.01787 -0.02254 0.10488 D29 -0.96818 -0.00043 -0.00095 0.00973 0.00867 -0.95951 D30 -3.05371 0.00016 -0.00750 -0.00272 -0.00991 -3.06362 D31 0.00767 -0.00005 0.00050 -0.00402 -0.00348 0.00420 D32 -3.13577 -0.00012 0.00051 -0.00297 -0.00245 -3.13822 D33 -3.13492 0.00010 0.00073 -0.00252 -0.00172 -3.13664 D34 0.00482 0.00003 0.00075 -0.00147 -0.00069 0.00412 D35 -0.05217 0.00111 0.00218 0.02399 0.02658 -0.02559 D36 2.95180 -0.00139 -0.01138 -0.04007 -0.05363 2.89817 D37 -2.24701 -0.00003 0.01830 0.04162 0.06000 -2.18701 D38 0.75696 -0.00253 0.00474 -0.02244 -0.02021 0.73674 D39 -0.19770 0.00055 0.00526 0.03059 0.03544 -0.16226 D40 -2.36773 0.00223 -0.00008 0.02708 0.02687 -2.34086 D41 1.96100 -0.00109 0.02243 0.00934 0.03129 1.99229 D42 0.15257 -0.00110 -0.00383 -0.03151 -0.03549 0.11708 D43 -2.61963 0.00457 0.02954 0.12526 0.15206 -2.46757 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.095777 0.001800 NO RMS Displacement 0.020111 0.001200 NO Predicted change in Energy=-1.009848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790187 -2.129641 0.087329 2 6 0 -3.403121 -2.181695 0.039100 3 6 0 -2.625342 -0.997528 -0.020499 4 6 0 -3.288714 0.236274 -0.018005 5 6 0 -4.694959 0.279430 0.027850 6 6 0 -5.444644 -0.890344 0.077641 7 1 0 -0.824647 -1.762233 0.797363 8 1 0 -5.368520 -3.051190 0.130621 9 1 0 -2.900877 -3.146903 0.042716 10 6 0 -1.152519 -1.171077 -0.079824 11 6 0 -2.582789 1.559242 -0.027440 12 1 0 -5.205230 1.244232 0.025037 13 1 0 -6.532383 -0.843686 0.109653 14 1 0 -2.924574 2.220647 -0.845582 15 16 0 -0.074425 0.354174 -0.156745 16 8 0 -1.169570 1.506759 -0.173330 17 8 0 1.194161 -0.249088 0.143611 18 1 0 -2.779122 2.114507 0.911668 19 1 0 -0.871320 -1.759292 -0.979199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388880 0.000000 3 C 2.445376 1.418007 0.000000 4 C 2.804117 2.421348 1.400834 0.000000 5 C 2.411686 2.779588 2.432339 1.407654 0.000000 6 C 1.401522 2.415965 2.823045 2.434430 1.390280 7 H 4.045324 2.720191 2.120419 3.275741 4.442955 8 H 1.088850 2.151090 3.430071 3.892955 3.399599 9 H 2.146231 1.088067 2.167886 3.405876 3.867649 10 C 3.765557 2.469960 1.484199 2.558864 3.829418 11 C 4.300423 3.830402 2.557133 1.499554 2.470270 12 H 3.399876 3.871017 3.418097 2.165841 1.091434 13 H 2.165508 3.404046 3.912234 3.421110 2.155042 14 H 4.824505 4.515782 3.335709 2.180647 2.768659 15 S 5.335478 4.189177 2.890128 3.219441 4.624823 16 O 5.138114 4.317241 2.900704 2.475687 3.738338 17 O 6.273123 4.988075 3.895600 4.511969 5.913921 18 H 4.768302 4.428104 3.252283 2.156788 2.796260 19 H 4.078254 2.761408 2.139155 3.278715 4.448679 6 7 8 9 10 6 C 0.000000 7 H 4.756318 0.000000 8 H 2.162835 4.769983 0.000000 9 H 3.400593 2.607208 2.471063 0.000000 10 C 4.304177 1.107440 4.621015 2.641148 0.000000 11 C 3.768517 3.847540 5.389003 4.717404 3.082703 12 H 2.148604 5.368876 4.299821 4.959075 4.719023 13 H 1.089210 5.821935 2.495614 4.300829 5.393146 14 H 4.108693 4.792943 5.892207 5.440610 3.902609 15 S 5.517518 2.439741 6.301311 4.504016 1.869383 16 O 4.907682 3.427466 6.204713 4.969977 2.679522 17 O 6.670029 2.606259 7.135876 5.017654 2.531184 18 H 4.102406 4.343058 5.830903 5.334073 3.797888 19 H 4.773601 1.777177 4.808898 2.662494 1.110831 11 12 13 14 15 11 C 0.000000 12 H 2.641814 0.000000 13 H 4.625164 2.475458 0.000000 14 H 1.106178 2.629212 4.828964 0.000000 15 S 2.785821 5.210605 6.573511 3.475855 0.000000 16 O 1.421699 4.049052 5.862118 2.010373 1.589990 17 O 4.191022 6.572387 7.749463 4.903272 1.436471 18 H 1.108507 2.725710 4.845729 1.766451 3.399362 19 H 3.853264 5.367720 5.837085 4.480360 2.403791 16 17 18 19 16 O 0.000000 17 O 2.961532 0.000000 18 H 2.034020 4.686520 0.000000 19 H 3.377198 2.794214 4.713958 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 -2.980055 -1.121352 0.011919 2 6 0 -1.659058 -1.549225 -0.017747 3 6 0 -0.586622 -0.621579 -0.027657 4 6 0 -0.888179 0.746020 0.005088 5 6 0 -2.229995 1.170644 0.031814 6 6 0 -3.271260 0.249425 0.032797 7 1 0 0.918023 -1.871260 0.791193 8 1 0 -3.788657 -1.850552 0.016935 9 1 0 -1.439353 -2.614686 -0.038043 10 6 0 0.783971 -1.189413 -0.071093 11 6 0 0.151861 1.825406 0.048754 12 1 0 -2.457550 2.237886 0.052782 13 1 0 -4.305462 0.590734 0.050443 14 1 0 0.022239 2.577001 -0.752453 15 16 0 2.238684 -0.015418 -0.082900 16 8 0 1.500127 1.392623 -0.078143 17 8 0 3.287407 -0.950376 0.216238 18 1 0 0.093015 2.387485 1.002375 19 1 0 0.914545 -1.807451 -0.984835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3591073 0.6607519 0.5208469 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6787097948 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 -0.000010 0.000215 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) = -0.468724492717E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010493 -0.000712584 -0.000080813 2 6 0.003257265 0.002761027 -0.000976337 3 6 -0.002546873 -0.001718299 -0.000759089 4 6 0.003559818 0.001033554 -0.000068208 5 6 -0.001791435 0.000879494 -0.000184341 6 6 -0.001111732 0.000176511 0.000008670 7 1 0.002651776 -0.000833369 -0.000989934 8 1 -0.000321763 0.000035798 0.000080075 9 1 0.000353665 -0.000527929 0.000095540 10 6 -0.003907133 0.001077767 0.000520724 11 6 -0.004056293 0.001924749 0.004892811 12 1 0.000489627 -0.000607803 -0.000019448 13 1 0.000591903 -0.000332120 0.000059640 14 1 0.000281159 -0.001388292 -0.004027190 15 16 0.000841048 0.000361995 -0.012573569 16 8 0.002857895 -0.002000787 0.001780610 17 8 -0.001376289 0.001041787 0.007198493 18 1 0.001368407 -0.000704314 0.002815229 19 1 -0.000130553 -0.000467187 0.002227136 ------------------------------------------------------------------- Cartesian Forces: Max 0.012573569 RMS 0.002594369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004949568 RMS 0.001243910 Search for a local minimum. Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -1.57D-03 DEPred=-1.01D-03 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.0452D+00 7.5167D-01 Trust test= 1.56D+00 RLast= 2.51D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.01812 0.01821 0.01970 0.02021 Eigenvalues --- 0.02035 0.02123 0.02153 0.02202 0.02289 Eigenvalues --- 0.02389 0.02926 0.03562 0.04416 0.05021 Eigenvalues --- 0.06829 0.08751 0.08997 0.13244 0.13699 Eigenvalues --- 0.16000 0.16008 0.16018 0.16122 0.21860 Eigenvalues --- 0.22112 0.22407 0.22786 0.24058 0.24446 Eigenvalues --- 0.25045 0.28031 0.30243 0.32868 0.33650 Eigenvalues --- 0.33674 0.33681 0.33906 0.34727 0.36616 Eigenvalues --- 0.38869 0.39304 0.42321 0.42612 0.43758 Eigenvalues --- 0.45954 0.48504 0.48605 0.54002 0.76350 Eigenvalues --- 1.08287 RFO step: Lambda=-2.45442136D-03 EMin= 6.93154133D-03 Quartic linear search produced a step of 1.14538. Iteration 1 RMS(Cart)= 0.03995003 RMS(Int)= 0.02417948 Iteration 2 RMS(Cart)= 0.01929695 RMS(Int)= 0.00657519 Iteration 3 RMS(Cart)= 0.00290498 RMS(Int)= 0.00592505 Iteration 4 RMS(Cart)= 0.00010706 RMS(Int)= 0.00592453 Iteration 5 RMS(Cart)= 0.00000234 RMS(Int)= 0.00592453 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00592453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 0.00144 -0.00383 0.00217 -0.00146 2.62314 R2 2.64849 0.00040 0.00154 0.00230 0.00394 2.65244 R3 2.05763 0.00014 0.00238 0.00023 0.00261 2.06024 R4 2.67965 -0.00285 -0.00091 -0.00566 -0.00648 2.67317 R5 2.05615 0.00063 -0.00159 0.00076 -0.00083 2.05532 R6 2.64719 -0.00022 -0.00320 -0.00050 -0.00781 2.63939 R7 2.80473 -0.00061 0.01024 -0.00823 0.00174 2.80647 R8 2.66008 0.00169 -0.00001 0.00519 0.00498 2.66506 R9 2.83375 -0.00077 0.00211 0.00080 -0.00139 2.83236 R10 2.62725 0.00068 -0.00159 0.00096 -0.00073 2.62652 R11 2.06251 -0.00077 0.00085 -0.00116 -0.00031 2.06220 R12 2.05831 -0.00060 -0.00021 -0.00131 -0.00152 2.05679 R13 2.09276 0.00045 0.01341 0.01918 0.03259 2.12535 R14 3.53262 0.00020 0.02320 0.02062 0.04809 3.58071 R15 2.09917 -0.00159 -0.00225 0.01120 0.00895 2.10812 R16 2.09037 0.00206 0.00307 0.00528 0.00835 2.09873 R17 2.68662 0.00183 -0.02372 -0.00879 -0.03292 2.65370 R18 2.09478 0.00179 0.01547 0.00631 0.02179 2.11656 R19 3.00465 -0.00216 -0.00823 -0.00630 -0.01143 2.99321 R20 2.71454 -0.00015 0.00085 -0.00160 -0.00075 2.71379 A1 2.09353 -0.00029 0.00152 -0.00069 0.00071 2.09425 A2 2.09452 0.00045 0.00054 0.00163 0.00222 2.09674 A3 2.09513 -0.00016 -0.00205 -0.00093 -0.00293 2.09220 A4 2.11524 0.00014 0.00240 -0.00058 0.00169 2.11694 A5 2.08762 0.00000 0.00360 0.00156 0.00522 2.09284 A6 2.08031 -0.00014 -0.00600 -0.00097 -0.00692 2.07339 A7 2.06655 0.00124 -0.00471 0.00454 -0.00046 2.06610 A8 2.03569 -0.00106 -0.00221 -0.00850 -0.01037 2.02533 A9 2.18094 -0.00018 0.00693 0.00395 0.01068 2.19162 A10 2.09456 -0.00074 0.00479 -0.00309 0.00333 2.09789 A11 2.15808 0.00048 -0.00304 0.00025 -0.00733 2.15076 A12 2.03023 0.00026 -0.00134 0.00285 0.00425 2.03448 A13 2.11071 -0.00019 -0.00135 -0.00040 -0.00246 2.10825 A14 2.08756 -0.00006 0.00154 0.00078 0.00267 2.09023 A15 2.08491 0.00025 -0.00019 -0.00038 -0.00021 2.08469 A16 2.08570 -0.00016 -0.00259 0.00022 -0.00278 2.08292 A17 2.09903 -0.00024 0.00076 -0.00085 0.00011 2.09914 A18 2.09846 0.00040 0.00183 0.00063 0.00266 2.10112 A19 1.90133 0.00154 0.00718 0.01846 0.01824 1.91957 A20 2.06978 -0.00021 -0.01404 -0.00620 -0.01320 2.05657 A21 1.92355 0.00026 -0.00844 -0.01661 -0.02772 1.89583 A22 1.87275 -0.00051 -0.04115 -0.03003 -0.07235 1.80040 A23 1.85844 -0.00119 0.07817 0.02250 0.10391 1.96235 A24 1.96786 -0.00169 -0.00366 -0.00665 -0.01192 1.95594 A25 2.02197 -0.00029 0.00400 -0.00147 0.00077 2.02274 A26 1.82690 0.00013 0.01569 -0.00325 0.01214 1.83904 A27 1.84664 0.00295 -0.02114 -0.00731 -0.02884 1.81780 A28 1.85614 -0.00090 0.03121 0.00305 0.03581 1.89195 A29 1.76671 0.00059 0.00055 -0.00124 -0.01730 1.74941 A30 1.72952 0.00199 -0.00566 0.00290 -0.04686 1.68266 A31 2.72602 -0.00453 -0.03583 -0.06762 -0.11357 2.61245 A32 2.36080 -0.00040 0.01082 0.00638 0.02851 2.38931 A33 3.99333 0.00005 -0.02248 -0.02281 -0.04092 3.95240 A34 3.81449 0.00126 -0.02481 -0.01396 -0.04076 3.77374 A35 2.10291 -0.00009 -0.03104 0.00130 -0.02954 2.07337 A36 2.11386 0.00113 -0.04687 0.00931 -0.03502 2.07883 D1 -0.00012 -0.00005 0.00148 -0.00165 -0.00038 -0.00050 D2 -3.13716 -0.00004 0.00411 -0.00247 0.00137 -3.13579 D3 3.13934 0.00001 -0.00057 0.00154 0.00090 3.14024 D4 0.00230 0.00002 0.00207 0.00072 0.00265 0.00495 D5 -0.00683 -0.00005 0.00269 0.00130 0.00400 -0.00283 D6 3.13559 0.00006 0.00151 0.00400 0.00558 3.14117 D7 3.13690 -0.00010 0.00474 -0.00189 0.00272 3.13961 D8 -0.00387 0.00000 0.00356 0.00081 0.00430 0.00043 D9 0.00962 0.00017 -0.00435 0.00102 -0.00300 0.00662 D10 -3.13309 0.00000 -0.01039 -0.00771 -0.01902 3.13107 D11 -3.13651 0.00016 -0.00697 0.00184 -0.00470 -3.14121 D12 0.00396 -0.00001 -0.01300 -0.00688 -0.02072 -0.01675 D13 -0.01217 -0.00018 0.00304 -0.00002 0.00277 -0.00940 D14 3.10157 -0.00043 0.01787 0.00041 0.01830 3.11987 D15 3.13065 0.00000 0.00959 0.00950 0.02048 -3.13206 D16 -0.03880 -0.00024 0.02442 0.00993 0.03600 -0.00280 D17 -0.99244 -0.00063 -0.08326 -0.06223 -0.14590 -1.13834 D18 -3.13970 -0.00112 -0.02136 -0.03244 -0.05404 3.08945 D19 1.04057 -0.00102 0.00968 -0.03374 -0.02450 1.01608 D20 2.14795 -0.00082 -0.08971 -0.07159 -0.16324 1.98472 D21 0.00070 -0.00130 -0.02781 -0.04180 -0.07137 -0.07067 D22 -2.10222 -0.00120 0.00324 -0.04310 -0.04183 -2.14405 D23 0.00548 0.00008 0.00109 -0.00033 0.00080 0.00628 D24 -3.13687 -0.00002 -0.00093 -0.00195 -0.00276 -3.13963 D25 -3.11025 0.00030 -0.01263 -0.00070 -0.01354 -3.12379 D26 0.03059 0.00020 -0.01465 -0.00232 -0.01710 0.01349 D27 2.20900 -0.00038 -0.00453 -0.00283 -0.00828 2.20072 D28 0.10488 0.00104 -0.02581 0.00810 -0.01563 0.08926 D29 -0.95951 -0.00063 0.00994 -0.00250 0.00672 -0.95279 D30 -3.06362 0.00079 -0.01135 0.00843 -0.00063 -3.06425 D31 0.00420 0.00003 -0.00398 -0.00034 -0.00422 -0.00002 D32 -3.13822 -0.00008 -0.00281 -0.00303 -0.00580 3.13916 D33 -3.13664 0.00013 -0.00197 0.00128 -0.00067 -3.13731 D34 0.00412 0.00002 -0.00079 -0.00142 -0.00225 0.00187 D35 -0.02559 0.00166 0.03044 0.04898 0.07801 0.05243 D36 2.89817 -0.00284 -0.06143 -0.07871 -0.14826 2.74991 D37 -2.18701 0.00017 0.06872 0.05447 0.12147 -2.06554 D38 0.73674 -0.00434 -0.02315 -0.07322 -0.10480 0.63194 D39 -0.16226 -0.00008 0.04059 0.01468 0.04999 -0.11228 D40 -2.34086 0.00219 0.03078 0.02675 0.05548 -2.28538 D41 1.99229 -0.00080 0.03584 0.03506 0.06788 2.06017 D42 0.11708 -0.00113 -0.04065 -0.03971 -0.07646 0.04062 D43 -2.46757 0.00495 0.17417 0.22380 0.37473 -2.09284 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.253374 0.001800 NO RMS Displacement 0.047058 0.001200 NO Predicted change in Energy=-1.892200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.787284 -2.128022 0.075781 2 6 0 -3.401798 -2.180769 0.008799 3 6 0 -2.623204 -1.000820 -0.041675 4 6 0 -3.281624 0.230653 -0.014502 5 6 0 -4.689532 0.281063 0.050104 6 6 0 -5.442036 -0.886635 0.095143 7 1 0 -0.789264 -1.665686 0.856516 8 1 0 -5.368941 -3.049392 0.112634 9 1 0 -2.896060 -3.143447 -0.011591 10 6 0 -1.151570 -1.192582 -0.097331 11 6 0 -2.563997 1.546344 -0.035339 12 1 0 -5.196683 1.247142 0.069131 13 1 0 -6.528194 -0.839959 0.147202 14 1 0 -2.925258 2.205764 -0.852704 15 16 0 -0.063566 0.350866 -0.253543 16 8 0 -1.170536 1.482369 -0.197126 17 8 0 1.132002 -0.241346 0.277691 18 1 0 -2.785321 2.122430 0.899337 19 1 0 -0.905916 -1.805385 -0.996561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388106 0.000000 3 C 2.442872 1.414581 0.000000 4 C 2.799734 2.414527 1.396703 0.000000 5 C 2.411204 2.778594 2.433384 1.410291 0.000000 6 C 1.403609 2.417604 2.824460 2.434694 1.389896 7 H 4.099691 2.794507 2.147588 3.250636 4.433083 8 H 1.090232 2.152890 3.429217 3.889955 3.399623 9 H 2.148360 1.087628 2.160140 3.396059 3.866215 10 C 3.758116 2.459941 1.485119 2.563121 3.835433 11 C 4.296081 3.820370 2.547859 1.498821 2.475103 12 H 3.399909 3.869861 3.418831 2.169723 1.091271 13 H 2.166789 3.404596 3.912863 3.422364 2.155643 14 H 4.807382 4.495659 3.321322 2.175004 2.762643 15 S 5.344797 4.197832 2.902359 3.229162 4.636446 16 O 5.117643 4.294127 2.881083 2.461064 3.726606 17 O 6.215968 4.938523 3.844525 4.448399 5.849356 18 H 4.769951 4.437412 3.265957 2.158758 2.781698 19 H 4.039682 2.716816 2.123255 3.279311 4.445731 6 7 8 9 10 6 C 0.000000 7 H 4.778588 0.000000 8 H 2.164062 4.841636 0.000000 9 H 3.403908 2.715874 2.477785 0.000000 10 C 4.305665 1.124686 4.612813 2.618486 0.000000 11 C 3.770878 3.776535 5.386129 4.701592 3.082289 12 H 2.147994 5.341338 4.300205 4.957485 4.726828 13 H 1.088406 5.841256 2.495327 4.303914 5.393721 14 H 4.098233 4.740467 5.875383 5.415014 3.907085 15 S 5.530003 2.413576 6.312118 4.504640 1.894831 16 O 4.893191 3.341524 6.185419 4.940651 2.676879 17 O 6.608154 2.460701 7.083405 4.973043 2.502037 18 H 4.093816 4.282044 5.834529 5.345232 3.827766 19 H 4.755240 1.861994 4.764080 2.592537 1.115567 11 12 13 14 15 11 C 0.000000 12 H 2.651693 0.000000 13 H 4.630618 2.476895 0.000000 14 H 1.110599 2.632130 4.822591 0.000000 15 S 2.780096 5.220759 6.585596 3.462503 0.000000 16 O 1.404279 4.041792 5.849468 2.008017 1.583940 17 O 4.117551 6.504717 7.684658 4.871088 1.436073 18 H 1.120036 2.696301 4.832241 1.759595 3.446088 19 H 3.860993 5.372551 5.818097 4.493078 2.431265 16 17 18 19 16 O 0.000000 17 O 2.915189 0.000000 18 H 2.054128 4.617283 0.000000 19 H 3.393884 2.867586 4.749139 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 -2.977270 -1.110830 0.004325 2 6 0 -1.658375 -1.541098 -0.042843 3 6 0 -0.584590 -0.620219 -0.040470 4 6 0 -0.879827 0.743632 0.018884 5 6 0 -2.220858 1.177898 0.063247 6 6 0 -3.266067 0.261764 0.056271 7 1 0 0.973592 -1.790021 0.862727 8 1 0 -3.790386 -1.837075 0.000323 9 1 0 -1.436219 -2.604816 -0.088530 10 6 0 0.778645 -1.208117 -0.079770 11 6 0 0.171922 1.810878 0.054604 12 1 0 -2.443403 2.245312 0.107668 13 1 0 -4.298547 0.604204 0.092981 14 1 0 0.025824 2.567588 -0.745069 15 16 0 2.252286 -0.020100 -0.165706 16 8 0 1.497717 1.370362 -0.087564 17 8 0 3.225793 -0.933711 0.363356 18 1 0 0.094578 2.398413 1.005025 19 1 0 0.868421 -1.838656 -0.995658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3575394 0.6639764 0.5252862 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 338.1553485492 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001493 0.000157 0.001522 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) = -0.492799855838E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002443369 -0.000627819 -0.000048426 2 6 0.000749755 -0.000442988 -0.001147220 3 6 0.001149314 -0.003556443 0.002129201 4 6 0.000844750 0.002882936 -0.000730786 5 6 -0.000464967 0.000438663 -0.000052790 6 6 0.000454922 -0.000590179 0.000068572 7 1 -0.002564003 -0.002876880 -0.011260534 8 1 0.000204346 0.000563888 0.000056747 9 1 -0.000054635 -0.001444856 0.000350112 10 6 -0.000412736 0.010411278 0.000156126 11 6 -0.016639484 0.003831661 0.011013598 12 1 0.000821415 -0.000599334 -0.000135309 13 1 0.000357668 -0.000294950 -0.000041915 14 1 0.002496713 -0.001959937 -0.004172229 15 16 -0.008597134 -0.015706850 -0.014379107 16 8 0.010054446 0.009656365 -0.001242787 17 8 0.006078962 0.004623991 0.010654418 18 1 0.005258727 -0.003633971 -0.000271127 19 1 0.002705313 -0.000674575 0.009053456 ------------------------------------------------------------------- Cartesian Forces: Max 0.016639484 RMS 0.005553053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012968537 RMS 0.003000873 Search for a local minimum. Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.41D-03 DEPred=-1.89D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 4.0452D+00 1.6959D+00 Trust test= 1.27D+00 RLast= 5.65D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01812 0.01821 0.01970 0.02022 Eigenvalues --- 0.02053 0.02124 0.02154 0.02202 0.02292 Eigenvalues --- 0.02578 0.02892 0.03663 0.04412 0.05070 Eigenvalues --- 0.06270 0.08736 0.09025 0.12886 0.13008 Eigenvalues --- 0.16000 0.16006 0.16010 0.16118 0.20656 Eigenvalues --- 0.21955 0.22502 0.22833 0.24072 0.24705 Eigenvalues --- 0.25095 0.28010 0.30019 0.33428 0.33664 Eigenvalues --- 0.33674 0.33685 0.34306 0.34782 0.36769 Eigenvalues --- 0.38733 0.39245 0.42338 0.42716 0.43663 Eigenvalues --- 0.47995 0.48599 0.49767 0.59203 0.79285 Eigenvalues --- 1.09437 RFO step: Lambda=-2.79611739D-03 EMin= 7.40064105D-03 Quartic linear search produced a step of -0.01664. Iteration 1 RMS(Cart)= 0.02942527 RMS(Int)= 0.00251283 Iteration 2 RMS(Cart)= 0.00230532 RMS(Int)= 0.00111096 Iteration 3 RMS(Cart)= 0.00001455 RMS(Int)= 0.00111088 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62314 0.00128 0.00002 -0.00090 -0.00084 2.62230 R2 2.65244 -0.00053 -0.00007 0.00184 0.00182 2.65425 R3 2.06024 -0.00058 -0.00004 0.00063 0.00059 2.06083 R4 2.67317 0.00200 0.00011 -0.00481 -0.00471 2.66846 R5 2.05532 0.00125 0.00001 0.00031 0.00032 2.05564 R6 2.63939 0.00259 0.00013 -0.00164 -0.00229 2.63709 R7 2.80647 -0.00090 -0.00003 0.00345 0.00323 2.80970 R8 2.66506 -0.00026 -0.00008 0.00185 0.00174 2.66680 R9 2.83236 0.00042 0.00002 -0.00122 -0.00187 2.83049 R10 2.62652 0.00074 0.00001 -0.00069 -0.00068 2.62584 R11 2.06220 -0.00091 0.00001 -0.00133 -0.00133 2.06087 R12 2.05679 -0.00037 0.00003 -0.00117 -0.00115 2.05564 R13 2.12535 -0.00917 -0.00054 0.00884 0.00830 2.13365 R14 3.58071 -0.00356 -0.00080 0.01169 0.01157 3.59228 R15 2.10812 -0.00633 -0.00015 -0.00102 -0.00117 2.10694 R16 2.09873 0.00109 -0.00014 0.00552 0.00538 2.10410 R17 2.65370 0.00818 0.00055 -0.00475 -0.00416 2.64954 R18 2.11656 -0.00313 -0.00036 0.00747 0.00711 2.12367 R19 2.99321 0.00352 0.00019 -0.00495 -0.00414 2.98907 R20 2.71379 0.00710 0.00001 0.01322 0.01323 2.72702 A1 2.09425 -0.00033 -0.00001 -0.00002 -0.00006 2.09419 A2 2.09674 0.00030 -0.00004 0.00160 0.00157 2.09831 A3 2.09220 0.00003 0.00005 -0.00158 -0.00151 2.09069 A4 2.11694 -0.00057 -0.00003 -0.00053 -0.00063 2.11631 A5 2.09284 -0.00047 -0.00009 0.00136 0.00131 2.09415 A6 2.07339 0.00104 0.00012 -0.00081 -0.00067 2.07273 A7 2.06610 0.00054 0.00001 0.00260 0.00264 2.06873 A8 2.02533 0.00041 0.00017 -0.00163 -0.00121 2.02411 A9 2.19162 -0.00096 -0.00018 -0.00115 -0.00165 2.18997 A10 2.09789 -0.00118 -0.00006 -0.00096 -0.00077 2.09712 A11 2.15076 0.00112 0.00012 -0.00077 -0.00152 2.14924 A12 2.03448 0.00006 -0.00007 0.00191 0.00234 2.03682 A13 2.10825 0.00055 0.00004 -0.00098 -0.00107 2.10718 A14 2.09023 -0.00074 -0.00004 0.00001 0.00003 2.09026 A15 2.08469 0.00019 0.00000 0.00097 0.00104 2.08574 A16 2.08292 0.00098 0.00005 -0.00010 -0.00011 2.08281 A17 2.09914 -0.00078 0.00000 -0.00126 -0.00123 2.09791 A18 2.10112 -0.00020 -0.00004 0.00136 0.00135 2.10247 A19 1.91957 -0.00262 -0.00030 0.01657 0.01541 1.93498 A20 2.05657 0.00138 0.00022 -0.00294 -0.00160 2.05498 A21 1.89583 0.00309 0.00046 -0.00454 -0.00454 1.89129 A22 1.80040 0.00424 0.00120 -0.02603 -0.02487 1.77553 A23 1.96235 -0.00441 -0.00173 0.02656 0.02519 1.98753 A24 1.95594 -0.00213 0.00020 -0.01183 -0.01210 1.94384 A25 2.02274 0.00066 -0.00001 0.00016 -0.00021 2.02253 A26 1.83904 -0.00129 -0.00020 -0.01147 -0.01178 1.82726 A27 1.81780 0.00425 0.00048 0.01458 0.01503 1.83283 A28 1.89195 -0.00353 -0.00060 0.00657 0.00612 1.89806 A29 1.74941 0.00315 0.00029 -0.00401 -0.00664 1.74276 A30 1.68266 0.00520 0.00078 -0.00701 -0.01440 1.66826 A31 2.61245 -0.01297 0.00189 -0.10546 -0.10436 2.50809 A32 2.38931 -0.00571 -0.00047 0.00426 0.00584 2.39515 A33 3.95240 0.00447 0.00068 -0.00747 -0.00613 3.94627 A34 3.77374 0.00212 0.00068 0.00274 0.00293 3.77667 A35 2.07337 0.00064 0.00049 -0.01729 -0.01680 2.05658 A36 2.07883 0.00415 0.00058 0.00689 0.00782 2.08666 D1 -0.00050 -0.00015 0.00001 0.00022 0.00020 -0.00031 D2 -3.13579 -0.00033 -0.00002 -0.00239 -0.00246 -3.13825 D3 3.14024 0.00001 -0.00001 0.00115 0.00113 3.14137 D4 0.00495 -0.00017 -0.00004 -0.00146 -0.00153 0.00342 D5 -0.00283 -0.00001 -0.00007 0.00190 0.00183 -0.00100 D6 3.14117 0.00006 -0.00009 0.00095 0.00086 -3.14116 D7 3.13961 -0.00018 -0.00005 0.00097 0.00091 3.14052 D8 0.00043 -0.00011 -0.00007 0.00002 -0.00007 0.00036 D9 0.00662 0.00022 0.00005 -0.00123 -0.00112 0.00550 D10 3.13107 -0.00046 0.00032 -0.01183 -0.01167 3.11940 D11 -3.14121 0.00039 0.00008 0.00136 0.00151 -3.13970 D12 -0.01675 -0.00029 0.00034 -0.00924 -0.00904 -0.02579 D13 -0.00940 -0.00012 -0.00005 0.00015 0.00003 -0.00937 D14 3.11987 -0.00025 -0.00030 0.01735 0.01709 3.13696 D15 -3.13206 0.00062 -0.00034 0.01186 0.01167 -3.12039 D16 -0.00280 0.00049 -0.00060 0.02906 0.02873 0.02593 D17 -1.13834 0.00234 0.00243 -0.06984 -0.06750 -1.20584 D18 3.08945 -0.00216 0.00090 -0.04642 -0.04555 3.04391 D19 1.01608 -0.00280 0.00041 -0.02912 -0.02875 0.98733 D20 1.98472 0.00162 0.00272 -0.08127 -0.07884 1.90588 D21 -0.07067 -0.00288 0.00119 -0.05784 -0.05688 -0.12756 D22 -2.14405 -0.00352 0.00070 -0.04055 -0.04009 -2.18413 D23 0.00628 -0.00004 -0.00001 0.00197 0.00199 0.00827 D24 -3.13963 0.00003 0.00005 0.00221 0.00230 -3.13733 D25 -3.12379 0.00007 0.00023 -0.01411 -0.01397 -3.13776 D26 0.01349 0.00014 0.00028 -0.01387 -0.01366 -0.00017 D27 2.20072 -0.00056 0.00014 -0.01168 -0.01188 2.18884 D28 0.08926 0.00240 0.00026 0.01324 0.01365 0.10291 D29 -0.95279 -0.00070 -0.00011 0.00492 0.00461 -0.94818 D30 -3.06425 0.00226 0.00001 0.02985 0.03014 -3.03411 D31 -0.00002 0.00011 0.00007 -0.00300 -0.00293 -0.00295 D32 3.13916 0.00004 0.00010 -0.00205 -0.00195 3.13721 D33 -3.13731 0.00003 0.00001 -0.00324 -0.00324 -3.14055 D34 0.00187 -0.00004 0.00004 -0.00229 -0.00226 -0.00039 D35 0.05243 0.00215 -0.00130 0.04203 0.04038 0.09281 D36 2.74991 -0.00800 0.00247 -0.09184 -0.09103 2.65888 D37 -2.06554 0.00145 -0.00202 0.04240 0.04042 -2.02512 D38 0.63194 -0.00870 0.00174 -0.09147 -0.09099 0.54095 D39 -0.11228 -0.00264 -0.00083 -0.02253 -0.02467 -0.13695 D40 -2.28538 0.00069 -0.00092 0.00163 0.00004 -2.28534 D41 2.06017 -0.00205 -0.00113 -0.01239 -0.01411 2.04606 D42 0.04062 0.00048 0.00127 -0.00490 -0.00241 0.03822 D43 -2.09284 -0.00179 -0.00623 0.15649 0.14514 -1.94770 Item Value Threshold Converged? Maximum Force 0.012969 0.000450 NO RMS Force 0.003001 0.000300 NO Maximum Displacement 0.150819 0.001800 NO RMS Displacement 0.030000 0.001200 NO Predicted change in Energy=-1.508805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789532 -2.127661 0.064808 2 6 0 -3.404945 -2.182370 -0.009598 3 6 0 -2.626252 -1.005054 -0.049113 4 6 0 -3.278992 0.227575 -0.004955 5 6 0 -4.687376 0.281820 0.065922 6 6 0 -5.441969 -0.884394 0.102591 7 1 0 -0.769275 -1.615921 0.878172 8 1 0 -5.374484 -3.047579 0.094209 9 1 0 -2.899859 -3.145252 -0.042002 10 6 0 -1.153107 -1.200073 -0.098843 11 6 0 -2.555605 1.538803 -0.034760 12 1 0 -5.191082 1.248622 0.096101 13 1 0 -6.527167 -0.837467 0.161329 14 1 0 -2.930404 2.190447 -0.856127 15 16 0 -0.063250 0.342045 -0.317255 16 8 0 -1.170394 1.469078 -0.240051 17 8 0 1.089565 -0.204021 0.357501 18 1 0 -2.752354 2.117152 0.908494 19 1 0 -0.912299 -1.833163 -0.984458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387664 0.000000 3 C 2.439878 1.412090 0.000000 4 C 2.798881 2.413238 1.395490 0.000000 5 C 2.411646 2.778950 2.432593 1.411210 0.000000 6 C 1.404569 2.418015 2.822381 2.434443 1.389536 7 H 4.133509 2.838266 2.163649 3.236830 4.428621 8 H 1.090542 2.153706 3.427131 3.889415 3.399678 9 H 2.148898 1.087797 2.157628 3.394270 3.866741 10 C 3.756432 2.458382 1.486829 2.562494 3.835911 11 C 4.294566 3.816954 2.544878 1.497830 2.476811 12 H 3.400222 3.869518 3.417381 2.169986 1.090567 13 H 2.166401 3.403859 3.910180 3.422369 2.155629 14 H 4.790671 4.479210 3.309834 2.167689 2.753177 15 S 5.346322 4.199315 2.907844 3.232898 4.640366 16 O 5.111519 4.287120 2.877031 2.458207 3.724562 17 O 6.192725 4.924352 3.822864 4.404763 5.804663 18 H 4.783339 4.444621 3.268192 2.163848 2.796906 19 H 4.027484 2.699182 2.120913 3.287446 4.452826 6 7 8 9 10 6 C 0.000000 7 H 4.792778 0.000000 8 H 2.164253 4.885917 0.000000 9 H 3.405100 2.779381 2.480295 0.000000 10 C 4.305178 1.129077 4.612003 2.614975 0.000000 11 C 3.771186 3.738543 5.384943 4.696693 3.077750 12 H 2.147730 5.326314 4.300115 4.957308 4.726452 13 H 1.087800 5.854330 2.493547 4.304019 5.392559 14 H 4.084329 4.708153 5.857779 5.397537 3.902292 15 S 5.532724 2.400239 6.314116 4.503704 1.900953 16 O 4.889027 3.305834 6.179506 4.931765 2.672939 17 O 6.571820 2.391621 7.066759 4.972519 2.495987 18 H 4.110083 4.227216 5.849194 5.349588 3.817892 19 H 4.753919 1.880703 4.748624 2.561288 1.114947 11 12 13 14 15 11 C 0.000000 12 H 2.654631 0.000000 13 H 4.632323 2.478134 0.000000 14 H 1.113444 2.627630 4.810425 0.000000 15 S 2.779185 5.223735 6.588059 3.453628 0.000000 16 O 1.402076 4.040734 5.846048 1.999389 1.581750 17 O 4.059381 6.451747 7.645545 4.833893 1.443076 18 H 1.123799 2.713249 4.851520 1.775094 3.447426 19 H 3.869436 5.382657 5.816441 4.503182 2.428492 16 17 18 19 16 O 0.000000 17 O 2.874673 0.000000 18 H 2.059551 4.522365 0.000000 19 H 3.394930 2.909023 4.751216 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 -2.980570 -1.097701 -0.006225 2 6 0 -1.664572 -1.534692 -0.059113 3 6 0 -0.587960 -0.621120 -0.042104 4 6 0 -0.872397 0.742824 0.036280 5 6 0 -2.211278 1.186125 0.085222 6 6 0 -3.261585 0.276563 0.066186 7 1 0 1.000033 -1.754447 0.893433 8 1 0 -3.799207 -1.818055 -0.020591 9 1 0 -1.447052 -2.598873 -0.118337 10 6 0 0.773315 -1.218259 -0.073995 11 6 0 0.188167 1.800064 0.066978 12 1 0 -2.426322 2.253751 0.142390 13 1 0 -4.291910 0.622935 0.108207 14 1 0 0.031680 2.555263 -0.736106 15 16 0 2.255036 -0.036032 -0.217047 16 8 0 1.504055 1.352491 -0.117229 17 8 0 3.191756 -0.902751 0.456615 18 1 0 0.135366 2.381223 1.027390 19 1 0 0.851635 -1.866023 -0.978083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3595955 0.6650260 0.5283655 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 338.4034161474 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001788 0.000065 0.001768 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517429127153E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9985 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 -0.003329650 -0.000273274 0.000004675 2 6 -0.000222407 -0.002256673 -0.001026530 3 6 0.004842062 -0.003327947 0.003710245 4 6 -0.000535478 0.002883364 -0.001116918 5 6 0.000391642 0.000403284 0.000000457 6 6 0.000942901 -0.001305300 0.000007120 7 1 -0.005083404 -0.004497346 -0.013034017 8 1 0.000376068 0.000642859 0.000035440 9 1 -0.000179788 -0.001596788 0.000318912 10 6 0.001038667 0.013868399 -0.001936559 11 6 -0.017470085 0.004232133 0.011909353 12 1 0.000680981 -0.000321819 -0.000065039 13 1 0.000068262 -0.000192174 -0.000016948 14 1 0.002482963 -0.001375714 -0.002698742 15 16 -0.007626481 -0.024156563 -0.011163911 16 8 0.009943484 0.015250794 -0.002215372 17 8 0.004767957 0.008239473 0.009591684 18 1 0.005765237 -0.004594693 -0.002413053 19 1 0.003147070 -0.001622015 0.010109203 ------------------------------------------------------------------- Cartesian Forces: Max 0.024156563 RMS 0.006537188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014156524 RMS 0.003558425 Search for a local minimum. Step number 18 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.46D-03 DEPred=-1.51D-03 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 4.0452D+00 8.3568D-01 Trust test= 1.63D+00 RLast= 2.79D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.01801 0.01831 0.01925 0.02022 Eigenvalues --- 0.02035 0.02124 0.02155 0.02202 0.02291 Eigenvalues --- 0.02835 0.03217 0.03610 0.04365 0.04658 Eigenvalues --- 0.05530 0.08601 0.09008 0.11517 0.13185 Eigenvalues --- 0.15983 0.16000 0.16010 0.16098 0.16766 Eigenvalues --- 0.21904 0.22265 0.22740 0.24059 0.24277 Eigenvalues --- 0.24871 0.28558 0.29442 0.31739 0.33555 Eigenvalues --- 0.33673 0.33683 0.33697 0.34415 0.37162 Eigenvalues --- 0.38538 0.39407 0.41911 0.42640 0.42742 Eigenvalues --- 0.46707 0.48445 0.48872 0.52614 0.76841 Eigenvalues --- 1.10409 RFO step: Lambda=-9.96080664D-03 EMin= 4.80059205D-03 Quartic linear search produced a step of 0.98609. Iteration 1 RMS(Cart)= 0.06563022 RMS(Int)= 0.01563288 Iteration 2 RMS(Cart)= 0.02162289 RMS(Int)= 0.00369186 Iteration 3 RMS(Cart)= 0.00086696 RMS(Int)= 0.00358170 Iteration 4 RMS(Cart)= 0.00000562 RMS(Int)= 0.00358169 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00358169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62230 0.00162 -0.00083 0.00211 0.00143 2.62373 R2 2.65425 -0.00099 0.00179 0.00110 0.00317 2.65742 R3 2.06083 -0.00074 0.00058 -0.00134 -0.00076 2.06007 R4 2.66846 0.00436 -0.00464 -0.01008 -0.01484 2.65362 R5 2.05564 0.00132 0.00031 0.00342 0.00373 2.05937 R6 2.63709 0.00387 -0.00226 0.00795 0.00377 2.64086 R7 2.80970 -0.00255 0.00319 0.00506 0.00746 2.81716 R8 2.66680 -0.00080 0.00171 0.00346 0.00503 2.67183 R9 2.83049 0.00148 -0.00185 -0.00278 -0.00581 2.82468 R10 2.62584 0.00107 -0.00067 -0.00002 -0.00057 2.62528 R11 2.06087 -0.00060 -0.00131 -0.00489 -0.00620 2.05467 R12 2.05564 -0.00008 -0.00113 -0.00249 -0.00362 2.05202 R13 2.13365 -0.01135 0.00818 -0.01226 -0.00407 2.12957 R14 3.59228 -0.00450 0.01141 -0.02600 -0.01316 3.57912 R15 2.10694 -0.00643 -0.00115 -0.01445 -0.01560 2.09134 R16 2.10410 0.00035 0.00530 0.01053 0.01583 2.11993 R17 2.64954 0.00875 -0.00411 0.03256 0.02857 2.67811 R18 2.12367 -0.00540 0.00701 -0.00432 0.00269 2.12636 R19 2.98907 0.00716 -0.00408 -0.00019 -0.00277 2.98631 R20 2.72702 0.00518 0.01305 0.03820 0.05125 2.77827 A1 2.09419 -0.00029 -0.00006 -0.00185 -0.00195 2.09224 A2 2.09831 0.00018 0.00155 0.00363 0.00520 2.10350 A3 2.09069 0.00012 -0.00149 -0.00178 -0.00325 2.08743 A4 2.11631 -0.00073 -0.00062 -0.00363 -0.00470 2.11161 A5 2.09415 -0.00058 0.00129 -0.00275 -0.00126 2.09289 A6 2.07273 0.00131 -0.00066 0.00640 0.00595 2.07868 A7 2.06873 -0.00001 0.00260 0.01159 0.01462 2.08335 A8 2.02411 0.00073 -0.00120 0.00518 0.00568 2.02979 A9 2.18997 -0.00075 -0.00163 -0.01704 -0.02108 2.16889 A10 2.09712 -0.00124 -0.00076 -0.01093 -0.01108 2.08604 A11 2.14924 0.00182 -0.00150 0.01309 0.00875 2.15798 A12 2.03682 -0.00058 0.00231 -0.00218 0.00206 2.03888 A13 2.10718 0.00095 -0.00106 0.00101 -0.00053 2.10665 A14 2.09026 -0.00095 0.00003 -0.00427 -0.00400 2.08626 A15 2.08574 0.00000 0.00103 0.00327 0.00454 2.09028 A16 2.08281 0.00132 -0.00011 0.00378 0.00361 2.08642 A17 2.09791 -0.00086 -0.00122 -0.00533 -0.00651 2.09139 A18 2.10247 -0.00047 0.00133 0.00155 0.00291 2.10537 A19 1.93498 -0.00457 0.01520 0.02772 0.04050 1.97548 A20 2.05498 0.00109 -0.00157 0.00066 0.00040 2.05537 A21 1.89129 0.00361 -0.00447 0.01745 0.01261 1.90391 A22 1.77553 0.00620 -0.02453 0.01768 -0.00711 1.76841 A23 1.98753 -0.00508 0.02484 -0.06558 -0.03975 1.94778 A24 1.94384 -0.00180 -0.01193 -0.02463 -0.03921 1.90463 A25 2.02253 0.00068 -0.00021 0.00092 -0.00249 2.02004 A26 1.82726 -0.00135 -0.01162 -0.04515 -0.05803 1.76922 A27 1.83283 0.00359 0.01482 0.09093 0.10588 1.93871 A28 1.89806 -0.00384 0.00603 -0.03359 -0.02626 1.87181 A29 1.74276 0.00490 -0.00655 0.02492 0.01062 1.75338 A30 1.66826 0.00612 -0.01420 0.06380 0.02544 1.69369 A31 2.50809 -0.01416 -0.10291 -0.20122 -0.30373 2.20436 A32 2.39515 -0.00828 0.00576 -0.03680 -0.02778 2.36737 A33 3.94627 0.00470 -0.00605 0.01811 0.01301 3.95928 A34 3.77667 0.00179 0.00289 0.06630 0.06667 3.84334 A35 2.05658 0.00161 -0.01656 0.00657 -0.00963 2.04695 A36 2.08666 0.00453 0.00771 0.06307 0.07289 2.15955 D1 -0.00031 -0.00019 0.00020 -0.00200 -0.00193 -0.00224 D2 -3.13825 -0.00044 -0.00242 -0.00803 -0.01072 3.13422 D3 3.14137 0.00003 0.00111 0.00127 0.00238 -3.13944 D4 0.00342 -0.00021 -0.00151 -0.00475 -0.00640 -0.00298 D5 -0.00100 0.00006 0.00181 0.00029 0.00215 0.00116 D6 -3.14116 0.00011 0.00085 0.00056 0.00141 -3.13974 D7 3.14052 -0.00016 0.00089 -0.00297 -0.00212 3.13840 D8 0.00036 -0.00012 -0.00007 -0.00270 -0.00286 -0.00250 D9 0.00550 0.00013 -0.00110 0.00357 0.00265 0.00815 D10 3.11940 -0.00070 -0.01151 -0.00658 -0.01902 3.10038 D11 -3.13970 0.00037 0.00149 0.00951 0.01135 -3.12835 D12 -0.02579 -0.00046 -0.00891 -0.00065 -0.01032 -0.03612 D13 -0.00937 0.00007 0.00003 -0.00337 -0.00346 -0.01283 D14 3.13696 -0.00002 0.01685 0.00085 0.01831 -3.12791 D15 -3.12039 0.00095 0.01151 0.00739 0.01952 -3.10087 D16 0.02593 0.00086 0.02833 0.01162 0.04130 0.06723 D17 -1.20584 0.00351 -0.06656 -0.01112 -0.07787 -1.28372 D18 3.04391 -0.00189 -0.04491 -0.05653 -0.10098 2.94293 D19 0.98733 -0.00350 -0.02835 -0.06310 -0.09135 0.89598 D20 1.90588 0.00264 -0.07774 -0.02152 -0.10006 1.80582 D21 -0.12756 -0.00276 -0.05609 -0.06694 -0.12316 -0.25072 D22 -2.18413 -0.00437 -0.03953 -0.07350 -0.11353 -2.29766 D23 0.00827 -0.00019 0.00196 0.00170 0.00368 0.01195 D24 -3.13733 -0.00006 0.00227 0.00230 0.00474 -3.13259 D25 -3.13776 -0.00010 -0.01378 -0.00221 -0.01661 3.12881 D26 -0.00017 0.00004 -0.01347 -0.00162 -0.01555 -0.01572 D27 2.18884 -0.00020 -0.01171 -0.01044 -0.02324 2.16560 D28 0.10291 0.00250 0.01346 0.06799 0.08165 0.18455 D29 -0.94818 -0.00029 0.00455 -0.00633 -0.00197 -0.95015 D30 -3.03411 0.00241 0.02972 0.07210 0.10291 -2.93119 D31 -0.00295 0.00012 -0.00289 -0.00018 -0.00308 -0.00603 D32 3.13721 0.00008 -0.00193 -0.00046 -0.00234 3.13486 D33 -3.14055 -0.00001 -0.00319 -0.00076 -0.00412 3.13851 D34 -0.00039 -0.00006 -0.00223 -0.00103 -0.00339 -0.00378 D35 0.09281 0.00141 0.03982 0.04161 0.07895 0.17176 D36 2.65888 -0.00923 -0.08977 -0.14045 -0.23553 2.42335 D37 -2.02512 0.00196 0.03986 -0.00689 0.03266 -1.99246 D38 0.54095 -0.00868 -0.08973 -0.18895 -0.28182 0.25913 D39 -0.13695 -0.00364 -0.02433 -0.09922 -0.12790 -0.26485 D40 -2.28534 -0.00076 0.00004 -0.03447 -0.03731 -2.32265 D41 2.04606 -0.00259 -0.01391 -0.10245 -0.11924 1.92682 D42 0.03822 0.00182 -0.00237 0.04325 0.04612 0.08434 D43 -1.94770 -0.00607 0.14312 0.04422 0.16669 -1.78101 Item Value Threshold Converged? Maximum Force 0.014157 0.000450 NO RMS Force 0.003558 0.000300 NO Maximum Displacement 0.405413 0.001800 NO RMS Displacement 0.081170 0.001200 NO Predicted change in Energy=-9.025932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.802735 -2.126785 0.040551 2 6 0 -3.418362 -2.191752 -0.043105 3 6 0 -2.639685 -1.023359 -0.063133 4 6 0 -3.269956 0.221652 0.012160 5 6 0 -4.680188 0.284949 0.091383 6 6 0 -5.442439 -0.876356 0.109315 7 1 0 -0.734755 -1.562653 0.883276 8 1 0 -5.399769 -3.038742 0.057575 9 1 0 -2.921576 -3.160596 -0.089472 10 6 0 -1.161760 -1.215154 -0.100017 11 6 0 -2.537072 1.524052 -0.018288 12 1 0 -5.171240 1.253737 0.141469 13 1 0 -6.525099 -0.826505 0.176463 14 1 0 -2.941010 2.153687 -0.854275 15 16 0 -0.084061 0.300502 -0.458553 16 8 0 -1.164329 1.449896 -0.362543 17 8 0 0.968193 0.010514 0.526406 18 1 0 -2.605475 2.065566 0.965688 19 1 0 -0.907461 -1.910063 -0.922935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388419 0.000000 3 C 2.430450 1.404237 0.000000 4 C 2.804528 2.418595 1.397485 0.000000 5 C 2.415380 2.782865 2.428826 1.413873 0.000000 6 C 1.406244 2.418757 2.811899 2.436133 1.389236 7 H 4.192480 2.907867 2.194376 3.220222 4.427998 8 H 1.090140 2.157198 3.419708 3.894655 3.400862 9 H 2.150449 1.089773 2.155908 3.401662 3.872622 10 C 3.756000 2.459520 1.490775 2.553721 3.829658 11 C 4.297127 3.818964 2.549871 1.494754 2.477973 12 H 3.402045 3.870148 3.411129 2.167210 1.087286 13 H 2.162345 3.400577 3.897768 3.423680 2.155519 14 H 4.752807 4.446201 3.287906 2.142819 2.722351 15 S 5.329795 4.183479 2.905199 3.221446 4.628937 16 O 5.117922 4.294683 2.895395 2.466302 3.731543 17 O 6.173145 4.941274 3.799110 4.274452 5.671752 18 H 4.822825 4.450080 3.255934 2.179626 2.870443 19 H 4.018512 2.675458 2.127464 3.316624 4.481114 6 7 8 9 10 6 C 0.000000 7 H 4.819990 0.000000 8 H 2.163426 4.962154 0.000000 9 H 3.407641 2.877820 2.485540 0.000000 10 C 4.299165 1.126921 4.616388 2.623321 0.000000 11 C 3.770862 3.686313 5.387010 4.700940 3.066172 12 H 2.147528 5.307045 4.299377 4.959905 4.714835 13 H 1.085885 5.879590 2.484853 4.301637 5.384505 14 H 4.045592 4.658092 5.817069 5.369070 3.883777 15 S 5.515405 2.386473 6.298706 4.490759 1.893990 16 O 4.892476 3.288167 6.185735 4.941571 2.677950 17 O 6.485115 2.345686 7.075925 5.056239 2.536014 18 H 4.175722 4.082935 5.889543 5.340980 3.739407 19 H 4.764464 1.847409 4.734570 2.512997 1.106689 11 12 13 14 15 11 C 0.000000 12 H 2.652816 0.000000 13 H 4.633293 2.482249 0.000000 14 H 1.121820 2.602949 4.773852 0.000000 15 S 2.776359 5.210382 6.569655 3.428271 0.000000 16 O 1.417192 4.043247 5.848964 1.973250 1.580286 17 O 3.856731 6.275860 7.548012 4.667048 1.470196 18 H 1.125223 2.814526 4.934613 1.852732 3.391378 19 H 3.907322 5.415016 5.825859 4.544678 2.404213 16 17 18 19 16 O 0.000000 17 O 2.722077 0.000000 18 H 2.054300 4.145758 0.000000 19 H 3.416042 3.050784 4.717603 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 -3.003569 -1.040233 -0.020673 2 6 0 -1.699649 -1.513975 -0.076071 3 6 0 -0.607727 -0.631884 -0.037296 4 6 0 -0.840063 0.742093 0.068404 5 6 0 -2.169010 1.222097 0.118743 6 6 0 -3.243082 0.341911 0.078489 7 1 0 1.018703 -1.741994 0.931035 8 1 0 -3.845636 -1.731976 -0.049311 9 1 0 -1.513206 -2.585403 -0.145972 10 6 0 0.746134 -1.255861 -0.048420 11 6 0 0.248469 1.765985 0.100534 12 1 0 -2.350118 2.291654 0.192485 13 1 0 -4.263163 0.711444 0.123502 14 1 0 0.077382 2.510289 -0.721184 15 16 0 2.237599 -0.122697 -0.328896 16 8 0 1.546807 1.294103 -0.215817 17 8 0 3.123735 -0.741034 0.668049 18 1 0 0.313550 2.275976 1.101434 19 1 0 0.807543 -1.972182 -0.889774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3715104 0.6666853 0.5373874 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 338.8808249443 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010115 -0.000150 0.007464 Ang= 1.44 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) = -0.614088426286E-01 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9982 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 -0.004114178 0.001660602 0.000251749 2 6 -0.003602547 -0.006912378 -0.000892779 3 6 0.014476050 0.002758116 0.006563753 4 6 -0.004627240 -0.001214799 -0.000243605 5 6 0.003998784 -0.000063405 -0.000187722 6 6 0.001963190 -0.003398057 -0.000249885 7 1 -0.008657558 -0.004535672 -0.008705708 8 1 0.000639970 0.000346660 -0.000061981 9 1 -0.000505011 -0.000782260 0.000055048 10 6 0.005592268 0.014549516 -0.006606604 11 6 -0.004732783 0.002406363 0.006095407 12 1 -0.000426469 0.000996799 0.000206946 13 1 -0.001019018 0.000332705 0.000091528 14 1 0.001124856 0.001917840 0.004510775 15 16 0.005959904 -0.033510106 0.008690636 16 8 -0.002976969 0.022775728 -0.004061301 17 8 -0.006879490 0.010678407 -0.004159376 18 1 0.001828780 -0.003979709 -0.007359567 19 1 0.001957459 -0.004026351 0.006062687 ------------------------------------------------------------------- Cartesian Forces: Max 0.033510106 RMS 0.007297192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016487666 RMS 0.003976049 Search for a local minimum. Step number 19 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -9.67D-03 DEPred=-9.03D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 4.0452D+00 1.9398D+00 Trust test= 1.07D+00 RLast= 6.47D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00930 0.01739 0.01831 0.01889 0.02023 Eigenvalues --- 0.02029 0.02125 0.02156 0.02201 0.02291 Eigenvalues --- 0.02818 0.03023 0.03601 0.04047 0.04916 Eigenvalues --- 0.05580 0.08283 0.08874 0.10111 0.13328 Eigenvalues --- 0.14508 0.16000 0.16011 0.16028 0.16128 Eigenvalues --- 0.21904 0.22369 0.22727 0.23435 0.24089 Eigenvalues --- 0.24951 0.28062 0.30033 0.31259 0.33530 Eigenvalues --- 0.33674 0.33680 0.33699 0.34403 0.37445 Eigenvalues --- 0.38843 0.40364 0.41336 0.42482 0.42888 Eigenvalues --- 0.46079 0.48378 0.49240 0.51837 0.75996 Eigenvalues --- 1.11432 RFO step: Lambda=-7.69824718D-03 EMin= 9.29824418D-03 Quartic linear search produced a step of 0.43878. Iteration 1 RMS(Cart)= 0.06355025 RMS(Int)= 0.00625142 Iteration 2 RMS(Cart)= 0.00655622 RMS(Int)= 0.00071104 Iteration 3 RMS(Cart)= 0.00007317 RMS(Int)= 0.00070952 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00070952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 0.00158 0.00063 0.00494 0.00569 2.62942 R2 2.65742 -0.00255 0.00139 -0.00508 -0.00344 2.65397 R3 2.06007 -0.00064 -0.00033 -0.00260 -0.00294 2.05713 R4 2.65362 0.00944 -0.00651 0.00836 0.00173 2.65535 R5 2.05937 0.00046 0.00164 0.00221 0.00385 2.06322 R6 2.64086 0.00392 0.00165 0.01091 0.01204 2.65290 R7 2.81716 -0.00678 0.00327 -0.00652 -0.00323 2.81393 R8 2.67183 -0.00262 0.00221 -0.00136 0.00073 2.67256 R9 2.82468 0.00423 -0.00255 0.00289 0.00005 2.82472 R10 2.62528 0.00151 -0.00025 0.00142 0.00130 2.62657 R11 2.05467 0.00109 -0.00272 0.00045 -0.00227 2.05240 R12 2.05202 0.00104 -0.00159 0.00179 0.00021 2.05223 R13 2.12957 -0.00948 -0.00179 -0.03074 -0.03253 2.09704 R14 3.57912 -0.00757 -0.00577 -0.04026 -0.04591 3.53321 R15 2.09134 -0.00153 -0.00685 -0.00801 -0.01486 2.07648 R16 2.11993 -0.00269 0.00695 -0.00302 0.00392 2.12385 R17 2.67811 0.00226 0.01253 0.03376 0.04645 2.72456 R18 2.12636 -0.00846 0.00118 -0.02242 -0.02124 2.10512 R19 2.98631 0.01649 -0.00121 0.01275 0.01174 2.99805 R20 2.77827 -0.00982 0.02249 -0.01287 0.00962 2.78789 A1 2.09224 -0.00014 -0.00086 -0.00229 -0.00311 2.08913 A2 2.10350 -0.00029 0.00228 0.00019 0.00244 2.10595 A3 2.08743 0.00043 -0.00143 0.00210 0.00064 2.08808 A4 2.11161 -0.00053 -0.00206 -0.00094 -0.00334 2.10827 A5 2.09289 -0.00057 -0.00055 -0.00567 -0.00607 2.08682 A6 2.07868 0.00110 0.00261 0.00660 0.00937 2.08805 A7 2.08335 -0.00217 0.00642 0.00198 0.00863 2.09199 A8 2.02979 0.00064 0.00249 0.00468 0.00839 2.03818 A9 2.16889 0.00150 -0.00925 -0.00615 -0.01697 2.15192 A10 2.08604 -0.00025 -0.00486 -0.00756 -0.01208 2.07395 A11 2.15798 0.00302 0.00384 0.01958 0.02157 2.17956 A12 2.03888 -0.00277 0.00090 -0.01161 -0.00932 2.02956 A13 2.10665 0.00180 -0.00023 0.00522 0.00465 2.11129 A14 2.08626 -0.00097 -0.00176 -0.00427 -0.00586 2.08040 A15 2.09028 -0.00083 0.00199 -0.00095 0.00122 2.09149 A16 2.08642 0.00129 0.00158 0.00367 0.00530 2.09172 A17 2.09139 -0.00035 -0.00286 -0.00158 -0.00445 2.08694 A18 2.10537 -0.00094 0.00127 -0.00210 -0.00084 2.10453 A19 1.97548 -0.00708 0.01777 -0.02692 -0.00950 1.96598 A20 2.05537 -0.00153 0.00017 -0.01179 -0.01253 2.04284 A21 1.90391 0.00293 0.00553 0.01896 0.02479 1.92870 A22 1.76841 0.00785 -0.00312 0.06033 0.05713 1.82555 A23 1.94778 -0.00324 -0.01744 -0.07341 -0.09143 1.85636 A24 1.90463 0.00155 -0.01720 0.01213 -0.00496 1.89967 A25 2.02004 -0.00024 -0.00109 0.00445 0.00160 2.02163 A26 1.76922 -0.00038 -0.02546 -0.00426 -0.03043 1.73880 A27 1.93871 -0.00141 0.04646 0.02718 0.07383 2.01253 A28 1.87181 -0.00126 -0.01152 -0.03538 -0.04525 1.82656 A29 1.75338 0.00832 0.00466 0.05553 0.05907 1.81245 A30 1.69369 0.00627 0.01116 0.08881 0.10084 1.79453 A31 2.20436 -0.00996 -0.13327 -0.06882 -0.20369 2.00067 A32 2.36737 -0.01162 -0.01219 -0.06489 -0.07795 2.28942 A33 3.95928 0.00139 0.00571 0.00717 0.01226 3.97154 A34 3.84334 0.00014 0.02925 0.03931 0.06887 3.91221 A35 2.04695 0.00339 -0.00423 0.04957 0.04554 2.09248 A36 2.15955 0.00195 0.03198 0.02351 0.05691 2.21645 D1 -0.00224 -0.00015 -0.00085 -0.00101 -0.00195 -0.00419 D2 3.13422 -0.00047 -0.00470 -0.00277 -0.00775 3.12646 D3 -3.13944 0.00011 0.00105 0.00028 0.00140 -3.13804 D4 -0.00298 -0.00022 -0.00281 -0.00148 -0.00441 -0.00739 D5 0.00116 0.00027 0.00095 0.00116 0.00227 0.00342 D6 -3.13974 0.00018 0.00062 0.00074 0.00146 -3.13828 D7 3.13840 0.00002 -0.00093 -0.00012 -0.00104 3.13735 D8 -0.00250 -0.00007 -0.00126 -0.00054 -0.00185 -0.00435 D9 0.00815 -0.00037 0.00116 -0.00361 -0.00262 0.00553 D10 3.10038 -0.00091 -0.00835 0.00715 -0.00192 3.09846 D11 -3.12835 -0.00004 0.00498 -0.00183 0.00323 -3.12512 D12 -0.03612 -0.00058 -0.00453 0.00894 0.00393 -0.03218 D13 -0.01283 0.00074 -0.00152 0.00802 0.00685 -0.00598 D14 -3.12791 0.00083 0.00804 -0.01077 -0.00247 -3.13039 D15 -3.10087 0.00136 0.00856 -0.00400 0.00527 -3.09560 D16 0.06723 0.00145 0.01812 -0.02279 -0.00405 0.06318 D17 -1.28372 0.00371 -0.03417 0.06095 0.02674 -1.25698 D18 2.94293 -0.00001 -0.04431 0.00981 -0.03383 2.90910 D19 0.89598 -0.00340 -0.04008 -0.03977 -0.07936 0.81662 D20 1.80582 0.00303 -0.04390 0.07257 0.02830 1.83413 D21 -0.25072 -0.00069 -0.05404 0.02143 -0.03226 -0.28298 D22 -2.29766 -0.00408 -0.04982 -0.02814 -0.07780 -2.37546 D23 0.01195 -0.00059 0.00162 -0.00795 -0.00663 0.00532 D24 -3.13259 -0.00030 0.00208 -0.00614 -0.00414 -3.13673 D25 3.12881 -0.00059 -0.00729 0.01005 0.00238 3.13119 D26 -0.01572 -0.00030 -0.00682 0.01185 0.00486 -0.01086 D27 2.16560 0.00189 -0.01020 0.03928 0.03028 2.19588 D28 0.18455 0.00146 0.03582 0.03380 0.07066 0.25521 D29 -0.95015 0.00195 -0.00087 0.02092 0.02123 -0.92892 D30 -2.93119 0.00152 0.04516 0.01544 0.06161 -2.86958 D31 -0.00603 0.00009 -0.00135 0.00327 0.00199 -0.00405 D32 3.13486 0.00018 -0.00103 0.00369 0.00279 3.13766 D33 3.13851 -0.00020 -0.00181 0.00146 -0.00050 3.13801 D34 -0.00378 -0.00011 -0.00149 0.00188 0.00031 -0.00347 D35 0.17176 -0.00136 0.03464 -0.02146 0.01141 0.18317 D36 2.42335 -0.00726 -0.10334 -0.04748 -0.15007 2.27328 D37 -1.99246 0.00256 0.01433 -0.02649 -0.01343 -2.00588 D38 0.25913 -0.00334 -0.12366 -0.05251 -0.17491 0.08423 D39 -0.26485 -0.00260 -0.05612 -0.03742 -0.09132 -0.35617 D40 -2.32265 -0.00411 -0.01637 -0.05148 -0.06667 -2.38932 D41 1.92682 -0.00189 -0.05232 -0.06642 -0.11876 1.80806 D42 0.08434 0.00318 0.02024 0.03237 0.05202 0.13636 D43 -1.78101 -0.00774 0.07314 -0.10096 -0.02639 -1.80740 Item Value Threshold Converged? Maximum Force 0.016488 0.000450 NO RMS Force 0.003976 0.000300 NO Maximum Displacement 0.468200 0.001800 NO RMS Displacement 0.066037 0.001200 NO Predicted change in Energy=-6.264242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.815728 -2.127196 0.029024 2 6 0 -3.429136 -2.207699 -0.054398 3 6 0 -2.640495 -1.044799 -0.067241 4 6 0 -3.252894 0.215991 0.011424 5 6 0 -4.662975 0.285181 0.095160 6 6 0 -5.436291 -0.869694 0.106446 7 1 0 -0.758973 -1.608319 0.861949 8 1 0 -5.424416 -3.029608 0.042134 9 1 0 -2.948127 -3.186770 -0.100155 10 6 0 -1.164120 -1.235738 -0.101632 11 6 0 -2.525987 1.521994 -0.006755 12 1 0 -5.143300 1.257639 0.151676 13 1 0 -6.518462 -0.809342 0.174609 14 1 0 -2.954388 2.164536 -0.823304 15 16 0 -0.122026 0.263954 -0.502535 16 8 0 -1.151034 1.469727 -0.437431 17 8 0 0.887337 0.258275 0.573394 18 1 0 -2.487844 1.995130 1.001038 19 1 0 -0.889920 -1.980676 -0.861436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391431 0.000000 3 C 2.431561 1.405153 0.000000 4 C 2.816609 2.430980 1.403856 0.000000 5 C 2.418114 2.785530 2.426035 1.414258 0.000000 6 C 1.404423 2.417602 2.806654 2.440279 1.389922 7 H 4.173759 2.885952 2.172804 3.204863 4.406194 8 H 1.088586 2.160092 3.420767 3.905171 3.401534 9 H 2.151120 1.091808 2.164200 3.418204 3.877280 10 C 3.761118 2.465205 1.489068 2.546228 3.820197 11 C 4.308223 3.837780 2.570057 1.494780 2.471196 12 H 3.402860 3.871614 3.407811 2.162946 1.086085 13 H 2.158063 3.398791 3.892628 3.426641 2.155718 14 H 4.754999 4.464643 3.312098 2.140726 2.700893 15 S 5.294430 4.152935 2.871411 3.173136 4.580165 16 O 5.156105 4.342801 2.945908 2.488201 3.744401 17 O 6.205785 5.010697 3.814972 4.178410 5.570942 18 H 4.832953 4.434382 3.225785 2.174850 2.911312 19 H 4.028196 2.674036 2.138019 3.342287 4.503902 6 7 8 9 10 6 C 0.000000 7 H 4.795170 0.000000 8 H 2.160903 4.945556 0.000000 9 H 3.406242 2.865231 2.485348 0.000000 10 C 4.292870 1.109707 4.624798 2.643712 0.000000 11 C 3.768668 3.698086 5.396328 4.728571 3.077136 12 H 2.147892 5.285880 4.297850 4.963364 4.702655 13 H 1.085993 5.855127 2.478723 4.298250 5.378391 14 H 4.028751 4.679141 5.816284 5.399951 3.909953 15 S 5.467854 2.402691 6.265744 4.478421 1.869695 16 O 4.912446 3.363995 6.223808 5.002626 2.726255 17 O 6.440390 2.505548 7.136570 5.199306 2.626064 18 H 4.207239 3.999148 5.898385 5.317573 3.661507 19 H 4.779181 1.768008 4.741134 2.504083 1.098827 11 12 13 14 15 11 C 0.000000 12 H 2.635395 0.000000 13 H 4.626864 2.482742 0.000000 14 H 1.123896 2.562105 4.747884 0.000000 15 S 2.758168 5.160290 6.521110 3.425986 0.000000 16 O 1.441774 4.041066 5.863278 1.970723 1.586500 17 O 3.685694 6.127410 7.492976 4.510371 1.475287 18 H 1.113984 2.883878 4.979350 1.890658 3.294662 19 H 3.959279 5.440986 5.841738 4.631012 2.399340 16 17 18 19 16 O 0.000000 17 O 2.577661 0.000000 18 H 2.032807 3.819868 0.000000 19 H 3.486150 3.198481 4.672174 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 -3.035674 -0.973182 -0.015173 2 6 0 -1.747278 -1.496369 -0.064063 3 6 0 -0.625585 -0.650920 -0.025638 4 6 0 -0.800613 0.738707 0.069833 5 6 0 -2.114888 1.258781 0.118122 6 6 0 -3.219444 0.415994 0.078755 7 1 0 0.941240 -1.807611 0.937792 8 1 0 -3.903094 -1.630369 -0.041762 9 1 0 -1.606719 -2.577500 -0.122738 10 6 0 0.710458 -1.308424 -0.026055 11 6 0 0.309045 1.739600 0.105045 12 1 0 -2.257294 2.333259 0.187393 13 1 0 -4.225877 0.821925 0.119901 14 1 0 0.138472 2.499336 -0.705416 15 16 0 2.193554 -0.219974 -0.359915 16 8 0 1.607152 1.252536 -0.290427 17 8 0 3.110516 -0.569232 0.741751 18 1 0 0.464123 2.158533 1.125538 19 1 0 0.754824 -2.089550 -0.797608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3835563 0.6692260 0.5428926 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 339.0422618766 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.012556 -0.000793 0.008607 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) = -0.675067930928E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-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 -0.000745545 0.002394688 0.000303439 2 6 -0.004397761 -0.005035647 -0.000535418 3 6 0.011462092 0.006742977 0.005097685 4 6 -0.005544991 -0.006724464 -0.000195372 5 6 0.005189638 -0.000308109 -0.000617475 6 6 0.001170313 -0.002890200 -0.000285006 7 1 -0.004486279 -0.002104438 0.001125166 8 1 0.000493485 -0.000382012 -0.000155025 9 1 -0.000425099 0.000930053 -0.000184292 10 6 0.004296089 0.012177405 -0.003614760 11 6 0.010870996 -0.001623729 -0.002909736 12 1 -0.001307146 0.001559729 0.000325451 13 1 -0.001240755 0.000713334 0.000161193 14 1 0.000437875 0.002968853 0.008470955 15 16 0.018798589 -0.024861058 0.009425642 16 8 -0.022462675 0.019604123 -0.003575118 17 8 -0.010109446 -0.000158350 -0.007033097 18 1 -0.003118032 0.000788685 -0.004509035 19 1 0.001118652 -0.003791842 -0.001295198 ------------------------------------------------------------------- Cartesian Forces: Max 0.024861058 RMS 0.007197172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023641097 RMS 0.003470580 Search for a local minimum. Step number 20 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -6.10D-03 DEPred=-6.26D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 4.0452D+00 1.3764D+00 Trust test= 9.73D-01 RLast= 4.59D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00940 0.01737 0.01824 0.01890 0.02022 Eigenvalues --- 0.02031 0.02124 0.02156 0.02200 0.02292 Eigenvalues --- 0.02862 0.03273 0.03605 0.04308 0.05307 Eigenvalues --- 0.05758 0.08298 0.08802 0.10674 0.13064 Eigenvalues --- 0.14721 0.16000 0.16013 0.16021 0.16142 Eigenvalues --- 0.21915 0.22469 0.22678 0.22882 0.24115 Eigenvalues --- 0.24960 0.27828 0.29924 0.31433 0.33548 Eigenvalues --- 0.33674 0.33676 0.33700 0.34480 0.36013 Eigenvalues --- 0.38846 0.39383 0.40565 0.42462 0.42771 Eigenvalues --- 0.44317 0.48365 0.48677 0.52019 0.75893 Eigenvalues --- 1.08855 RFO step: Lambda=-3.47197809D-03 EMin= 9.40088089D-03 Quartic linear search produced a step of 0.14734. Iteration 1 RMS(Cart)= 0.04144244 RMS(Int)= 0.00219101 Iteration 2 RMS(Cart)= 0.00207830 RMS(Int)= 0.00025365 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00025364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 -0.00053 0.00084 0.00179 0.00268 2.63210 R2 2.65397 -0.00219 -0.00051 -0.00386 -0.00427 2.64971 R3 2.05713 0.00004 -0.00043 0.00049 0.00006 2.05719 R4 2.65535 0.00584 0.00026 0.00900 0.00921 2.66456 R5 2.06322 -0.00101 0.00057 -0.00229 -0.00172 2.06150 R6 2.65290 -0.00141 0.00177 -0.00758 -0.00591 2.64699 R7 2.81393 -0.00500 -0.00048 -0.01441 -0.01478 2.79915 R8 2.67256 -0.00299 0.00011 -0.00446 -0.00440 2.66816 R9 2.82472 0.00300 0.00001 0.00329 0.00319 2.82792 R10 2.62657 0.00058 0.00019 0.00190 0.00213 2.62871 R11 2.05240 0.00199 -0.00033 0.00462 0.00429 2.05669 R12 2.05223 0.00129 0.00003 0.00273 0.00276 2.05499 R13 2.09704 0.00005 -0.00479 0.01011 0.00532 2.10236 R14 3.53321 -0.00880 -0.00676 0.00050 -0.00621 3.52700 R15 2.07648 0.00375 -0.00219 0.01685 0.01466 2.09114 R16 2.12385 -0.00462 0.00058 -0.00861 -0.00804 2.11582 R17 2.72456 -0.00668 0.00684 -0.01082 -0.00401 2.72055 R18 2.10512 -0.00385 -0.00313 -0.00528 -0.00841 2.09671 R19 2.99805 0.02364 0.00173 0.02249 0.02419 3.02224 R20 2.78789 -0.01205 0.00142 -0.02926 -0.02784 2.76005 A1 2.08913 0.00006 -0.00046 0.00016 -0.00028 2.08885 A2 2.10595 -0.00068 0.00036 -0.00269 -0.00234 2.10361 A3 2.08808 0.00062 0.00009 0.00252 0.00261 2.09069 A4 2.10827 0.00053 -0.00049 0.00230 0.00168 2.10995 A5 2.08682 -0.00023 -0.00089 -0.00035 -0.00118 2.08564 A6 2.08805 -0.00030 0.00138 -0.00197 -0.00053 2.08752 A7 2.09199 -0.00293 0.00127 -0.00755 -0.00627 2.08571 A8 2.03818 -0.00067 0.00124 0.00273 0.00435 2.04253 A9 2.15192 0.00360 -0.00250 0.00496 0.00205 2.15397 A10 2.07395 0.00173 -0.00178 0.00679 0.00510 2.07905 A11 2.17956 0.00086 0.00318 -0.00403 -0.00145 2.17811 A12 2.02956 -0.00259 -0.00137 -0.00270 -0.00358 2.02597 A13 2.11129 0.00092 0.00068 0.00075 0.00130 2.11259 A14 2.08040 0.00004 -0.00086 0.00251 0.00171 2.08211 A15 2.09149 -0.00096 0.00018 -0.00326 -0.00301 2.08848 A16 2.09172 -0.00031 0.00078 -0.00239 -0.00160 2.09012 A17 2.08694 0.00081 -0.00066 0.00414 0.00348 2.09042 A18 2.10453 -0.00051 -0.00012 -0.00176 -0.00188 2.10264 A19 1.96598 -0.00485 -0.00140 -0.02070 -0.02228 1.94370 A20 2.04284 -0.00024 -0.00185 -0.00571 -0.00768 2.03517 A21 1.92870 0.00051 0.00365 -0.00033 0.00334 1.93204 A22 1.82555 0.00432 0.00842 0.01478 0.02311 1.84866 A23 1.85636 0.00015 -0.01347 0.00177 -0.01190 1.84445 A24 1.89967 0.00376 -0.00073 0.01397 0.01343 1.91311 A25 2.02163 -0.00077 0.00024 -0.00067 -0.00130 2.02033 A26 1.73880 -0.00008 -0.00448 0.01308 0.00856 1.74736 A27 2.01253 -0.00505 0.01088 -0.03646 -0.02552 1.98701 A28 1.82656 0.00227 -0.00667 0.01782 0.01172 1.83828 A29 1.81245 0.00114 0.00870 0.00103 0.00909 1.82154 A30 1.79453 -0.00190 0.01486 -0.02312 -0.00854 1.78599 A31 2.00067 -0.00162 -0.03001 -0.07618 -0.10637 1.89430 A32 2.28942 -0.00477 -0.01148 -0.01545 -0.02736 2.26206 A33 3.97154 0.00027 0.00181 -0.00603 -0.00434 3.96720 A34 3.91221 -0.00129 0.01015 -0.02249 -0.01209 3.90012 A35 2.09248 0.00101 0.00671 0.01338 0.02016 2.11265 A36 2.21645 -0.00138 0.00838 -0.02648 -0.01764 2.19882 D1 -0.00419 -0.00002 -0.00029 0.00031 0.00001 -0.00417 D2 3.12646 -0.00014 -0.00114 -0.00146 -0.00270 3.12376 D3 -3.13804 0.00006 0.00021 0.00147 0.00171 -3.13633 D4 -0.00739 -0.00006 -0.00065 -0.00030 -0.00101 -0.00840 D5 0.00342 0.00022 0.00033 0.00639 0.00678 0.01020 D6 -3.13828 0.00014 0.00022 0.00543 0.00566 -3.13262 D7 3.13735 0.00014 -0.00015 0.00522 0.00508 -3.14075 D8 -0.00435 0.00006 -0.00027 0.00427 0.00395 -0.00039 D9 0.00553 -0.00046 -0.00039 -0.01276 -0.01320 -0.00768 D10 3.09846 -0.00039 -0.00028 -0.00973 -0.01031 3.08815 D11 -3.12512 -0.00034 0.00048 -0.01100 -0.01048 -3.13560 D12 -0.03218 -0.00027 0.00058 -0.00797 -0.00758 -0.03977 D13 -0.00598 0.00071 0.00101 0.01811 0.01926 0.01328 D14 -3.13039 0.00052 -0.00036 0.01374 0.01350 -3.11689 D15 -3.09560 0.00077 0.00078 0.01497 0.01612 -3.07948 D16 0.06318 0.00058 -0.00060 0.01060 0.01036 0.07355 D17 -1.25698 0.00142 0.00394 -0.03718 -0.03319 -1.29017 D18 2.90910 -0.00021 -0.00498 -0.03536 -0.04005 2.86905 D19 0.81662 -0.00122 -0.01169 -0.04874 -0.06021 0.75641 D20 1.83413 0.00130 0.00417 -0.03442 -0.03042 1.80371 D21 -0.28298 -0.00034 -0.00475 -0.03260 -0.03728 -0.32026 D22 -2.37546 -0.00135 -0.01146 -0.04598 -0.05744 -2.43291 D23 0.00532 -0.00050 -0.00098 -0.01153 -0.01267 -0.00735 D24 -3.13673 -0.00035 -0.00061 -0.01121 -0.01189 3.13456 D25 3.13119 -0.00029 0.00035 -0.00755 -0.00739 3.12380 D26 -0.01086 -0.00015 0.00072 -0.00723 -0.00661 -0.01748 D27 2.19588 0.00262 0.00446 0.06296 0.06781 2.26369 D28 0.25521 0.00068 0.01041 0.03799 0.04901 0.30423 D29 -0.92892 0.00239 0.00313 0.05860 0.06213 -0.86678 D30 -2.86958 0.00046 0.00908 0.03364 0.04333 -2.82625 D31 -0.00405 0.00004 0.00029 -0.00070 -0.00042 -0.00447 D32 3.13766 0.00012 0.00041 0.00026 0.00071 3.13836 D33 3.13801 -0.00011 -0.00007 -0.00102 -0.00121 3.13680 D34 -0.00347 -0.00003 0.00005 -0.00006 -0.00008 -0.00355 D35 0.18317 -0.00073 0.00168 0.01030 0.01125 0.19441 D36 2.27328 -0.00285 -0.02211 -0.08311 -0.10539 2.16789 D37 -2.00588 0.00229 -0.00198 0.02940 0.02712 -1.97876 D38 0.08423 0.00017 -0.02577 -0.06400 -0.08951 -0.00528 D39 -0.35617 -0.00008 -0.01346 -0.06220 -0.07514 -0.43131 D40 -2.38932 -0.00419 -0.00982 -0.08674 -0.09604 -2.48536 D41 1.80806 0.00056 -0.01750 -0.05833 -0.07569 1.73237 D42 0.13636 0.00087 0.00767 0.03702 0.04461 0.18097 D43 -1.80740 0.00317 -0.00389 0.09767 0.09357 -1.71383 Item Value Threshold Converged? Maximum Force 0.023641 0.000450 NO RMS Force 0.003471 0.000300 NO Maximum Displacement 0.217004 0.001800 NO RMS Displacement 0.041963 0.001200 NO Predicted change in Energy=-2.043697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.815510 -2.124402 0.016735 2 6 0 -3.428150 -2.212292 -0.070052 3 6 0 -2.627832 -1.051404 -0.070171 4 6 0 -3.237881 0.207018 0.008888 5 6 0 -4.644530 0.283989 0.103520 6 6 0 -5.427023 -0.866090 0.110360 7 1 0 -0.779874 -1.594455 0.890396 8 1 0 -5.427423 -3.024751 0.021249 9 1 0 -2.954517 -3.193421 -0.125885 10 6 0 -1.159643 -1.245996 -0.095533 11 6 0 -2.507515 1.512976 -0.012558 12 1 0 -5.121089 1.260078 0.171753 13 1 0 -6.509543 -0.796136 0.186633 14 1 0 -2.971286 2.190491 -0.773800 15 16 0 -0.126845 0.242200 -0.545073 16 8 0 -1.155903 1.465835 -0.506033 17 8 0 0.772503 0.355154 0.600193 18 1 0 -2.434459 1.959800 1.000395 19 1 0 -0.882263 -2.036004 -0.819049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392847 0.000000 3 C 2.438199 1.410025 0.000000 4 C 2.815048 2.428065 1.400727 0.000000 5 C 2.416012 2.782288 2.424977 1.411928 0.000000 6 C 1.402164 2.416672 2.811121 2.440123 1.391051 7 H 4.162990 2.884016 2.152334 3.172406 4.368443 8 H 1.088616 2.159981 3.426392 3.903662 3.401095 9 H 2.150915 1.090898 2.167502 3.414886 3.873132 10 C 3.761590 2.465867 1.481245 2.537957 3.811156 11 C 4.307926 3.837773 2.567848 1.496470 2.467938 12 H 3.401782 3.870642 3.408491 2.163778 1.088354 13 H 2.159377 3.400937 3.898563 3.426615 2.156815 14 H 4.758614 4.482018 3.335107 2.148915 2.684061 15 S 5.282047 4.141110 2.855500 3.160167 4.564198 16 O 5.153233 4.345320 2.948397 2.486844 3.733475 17 O 6.141215 4.968551 3.740331 4.056447 5.440220 18 H 4.828841 4.420366 3.201696 2.168137 2.914986 19 H 4.022037 2.659627 2.139455 3.356421 4.515324 6 7 8 9 10 6 C 0.000000 7 H 4.768120 0.000000 8 H 2.160500 4.939724 0.000000 9 H 3.403758 2.884197 2.483015 0.000000 10 C 4.289202 1.112522 4.625100 2.648577 0.000000 11 C 3.768102 3.668269 5.396107 4.728936 3.071737 12 H 2.148943 5.245089 4.298401 4.961480 4.695200 13 H 1.087456 5.827668 2.482954 4.299169 5.376190 14 H 4.019337 4.679493 5.819232 5.422784 3.943543 15 S 5.454337 2.420810 6.252185 4.469333 1.866410 16 O 4.905128 3.384788 6.220070 5.008812 2.742727 17 O 6.337626 2.508998 7.085056 5.197140 2.604017 18 H 4.211088 3.922051 5.895957 5.300439 3.619853 19 H 4.784072 1.768517 4.726754 2.472717 1.106584 11 12 13 14 15 11 C 0.000000 12 H 2.632242 0.000000 13 H 4.624706 2.481137 0.000000 14 H 1.119643 2.526142 4.728809 0.000000 15 S 2.750643 5.147076 6.507870 3.455286 0.000000 16 O 1.439651 4.027956 5.853013 1.972927 1.599303 17 O 3.531931 5.978033 7.384084 4.390020 1.460555 18 H 1.109533 2.897282 4.986352 1.867933 3.265533 19 H 3.985867 5.460173 5.849355 4.714798 2.415767 16 17 18 19 16 O 0.000000 17 O 2.485176 0.000000 18 H 2.036672 3.608276 0.000000 19 H 3.526434 3.235759 4.656838 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 -3.041211 -0.937070 -0.024428 2 6 0 -1.760729 -1.483436 -0.067682 3 6 0 -0.619110 -0.657499 -0.015671 4 6 0 -0.776127 0.731671 0.071454 5 6 0 -2.078725 1.274126 0.121671 6 6 0 -3.200203 0.452339 0.077201 7 1 0 0.902894 -1.797496 0.992523 8 1 0 -3.918508 -1.580628 -0.060060 9 1 0 -1.640408 -2.565894 -0.129873 10 6 0 0.699482 -1.332082 0.002716 11 6 0 0.348909 1.717933 0.103104 12 1 0 -2.203961 2.352690 0.196044 13 1 0 -4.199198 0.879864 0.119531 14 1 0 0.167737 2.519251 -0.657596 15 16 0 2.186636 -0.271029 -0.379419 16 8 0 1.624932 1.226032 -0.346779 17 8 0 3.027433 -0.477214 0.796917 18 1 0 0.528196 2.104277 1.127632 19 1 0 0.724441 -2.162023 -0.728792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3830241 0.6772073 0.5509026 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 339.8632392124 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007533 0.000961 0.004426 Ang= 1.01 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) = -0.697737242263E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 0.001822802 0.000771789 0.000203159 2 6 -0.003639448 -0.002285920 -0.000140676 3 6 0.003911765 0.001613711 0.003185091 4 6 -0.004913802 -0.002798631 -0.000520516 5 6 0.001813157 -0.000239970 -0.000703865 6 6 0.000354338 -0.000412539 -0.000169336 7 1 -0.002577741 -0.000188433 0.000133658 8 1 0.000425283 -0.000319248 -0.000181159 9 1 -0.000257943 0.000848787 -0.000167378 10 6 0.007483174 0.006920592 -0.006529540 11 6 0.010108522 -0.001995400 -0.002867302 12 1 -0.000753899 0.000661473 0.000166315 13 1 -0.000478406 0.000513377 0.000106729 14 1 0.000447926 0.002393912 0.006087954 15 16 0.006034143 -0.022655585 0.007615150 16 8 -0.024468939 0.018153619 -0.007776354 17 8 0.005873350 -0.002023995 0.002454364 18 1 -0.001841693 0.001410906 -0.001645205 19 1 0.000657412 -0.000368446 0.000748911 ------------------------------------------------------------------- Cartesian Forces: Max 0.024468939 RMS 0.005997740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024288811 RMS 0.003060596 Search for a local minimum. Step number 21 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -2.27D-03 DEPred=-2.04D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 4.0452D+00 9.2792D-01 Trust test= 1.11D+00 RLast= 3.09D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01221 0.01518 0.01818 0.01893 0.02020 Eigenvalues --- 0.02034 0.02123 0.02155 0.02198 0.02291 Eigenvalues --- 0.02925 0.03217 0.03968 0.04504 0.04860 Eigenvalues --- 0.06294 0.08366 0.08741 0.09989 0.12429 Eigenvalues --- 0.15402 0.15995 0.16001 0.16033 0.16100 Eigenvalues --- 0.21145 0.22014 0.22504 0.22774 0.23994 Eigenvalues --- 0.24219 0.27874 0.29768 0.31416 0.32827 Eigenvalues --- 0.33609 0.33676 0.33696 0.33713 0.37265 Eigenvalues --- 0.38199 0.38969 0.42045 0.42318 0.43627 Eigenvalues --- 0.44467 0.48189 0.48586 0.51858 0.77227 Eigenvalues --- 0.93029 RFO step: Lambda=-4.82447599D-03 EMin= 1.22067598D-02 Quartic linear search produced a step of 0.20796. Iteration 1 RMS(Cart)= 0.03198417 RMS(Int)= 0.00182883 Iteration 2 RMS(Cart)= 0.00167874 RMS(Int)= 0.00046838 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00046837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 -0.00195 0.00056 -0.00273 -0.00214 2.62996 R2 2.64971 -0.00015 -0.00089 -0.00540 -0.00621 2.64349 R3 2.05719 0.00002 0.00001 -0.00034 -0.00033 2.05686 R4 2.66456 0.00215 0.00191 0.01697 0.01885 2.68341 R5 2.06150 -0.00087 -0.00036 -0.00490 -0.00526 2.05624 R6 2.64699 0.00129 -0.00123 -0.00225 -0.00336 2.64363 R7 2.79915 0.00059 -0.00307 -0.01388 -0.01671 2.78244 R8 2.66816 -0.00121 -0.00092 -0.01089 -0.01184 2.65632 R9 2.82792 0.00263 0.00066 0.01284 0.01349 2.84140 R10 2.62871 -0.00042 0.00044 0.00146 0.00194 2.63064 R11 2.05669 0.00093 0.00089 0.00815 0.00904 2.06574 R12 2.05499 0.00052 0.00057 0.00519 0.00577 2.06076 R13 2.10236 -0.00070 0.00111 -0.01036 -0.00925 2.09311 R14 3.52700 -0.00948 -0.00129 -0.03677 -0.03808 3.48892 R15 2.09114 -0.00006 0.00305 0.01247 0.01552 2.10666 R16 2.11582 -0.00288 -0.00167 -0.02395 -0.02563 2.09019 R17 2.72055 -0.00632 -0.00083 -0.01191 -0.01286 2.70769 R18 2.09671 -0.00106 -0.00175 -0.01822 -0.01997 2.07674 R19 3.02224 0.02429 0.00503 0.05092 0.05571 3.07796 R20 2.76005 0.00538 -0.00579 -0.01043 -0.01622 2.74383 A1 2.08885 0.00055 -0.00006 0.00250 0.00244 2.09129 A2 2.10361 -0.00083 -0.00049 -0.00904 -0.00952 2.09408 A3 2.09069 0.00029 0.00054 0.00656 0.00710 2.09779 A4 2.10995 0.00053 0.00035 0.00346 0.00369 2.11364 A5 2.08564 -0.00012 -0.00025 -0.00173 -0.00193 2.08371 A6 2.08752 -0.00041 -0.00011 -0.00171 -0.00176 2.08575 A7 2.08571 -0.00192 -0.00130 -0.01517 -0.01653 2.06918 A8 2.04253 -0.00070 0.00090 0.00835 0.00951 2.05204 A9 2.15397 0.00262 0.00043 0.00773 0.00773 2.16170 A10 2.07905 0.00095 0.00106 0.01140 0.01249 2.09154 A11 2.17811 0.00015 -0.00030 -0.00437 -0.00533 2.17278 A12 2.02597 -0.00110 -0.00075 -0.00683 -0.00718 2.01880 A13 2.11259 0.00006 0.00027 0.00082 0.00096 2.11355 A14 2.08211 0.00037 0.00036 0.00481 0.00523 2.08734 A15 2.08848 -0.00043 -0.00063 -0.00563 -0.00619 2.08229 A16 2.09012 -0.00017 -0.00033 -0.00323 -0.00357 2.08656 A17 2.09042 0.00058 0.00072 0.00864 0.00936 2.09978 A18 2.10264 -0.00041 -0.00039 -0.00541 -0.00580 2.09684 A19 1.94370 -0.00206 -0.00463 -0.04073 -0.04592 1.89779 A20 2.03517 0.00048 -0.00160 -0.00161 -0.00328 2.03189 A21 1.93204 0.00052 0.00069 0.01850 0.01916 1.95120 A22 1.84866 0.00117 0.00481 0.05991 0.06490 1.91356 A23 1.84445 -0.00012 -0.00248 -0.04520 -0.04797 1.79648 A24 1.91311 0.00219 0.00279 0.03892 0.04186 1.95497 A25 2.02033 -0.00039 -0.00027 0.00308 0.00110 2.02144 A26 1.74736 -0.00009 0.00178 0.01682 0.01788 1.76523 A27 1.98701 -0.00373 -0.00531 -0.05718 -0.06216 1.92485 A28 1.83828 0.00117 0.00244 0.01550 0.01849 1.85678 A29 1.82154 0.00013 0.00189 0.02086 0.02111 1.84265 A30 1.78599 0.00120 -0.00178 0.03327 0.03037 1.81636 A31 1.89430 0.00431 -0.02212 0.06121 0.03871 1.93301 A32 2.26206 -0.00322 -0.00569 -0.04338 -0.04948 2.21258 A33 3.96720 0.00100 -0.00090 0.01688 0.01588 3.98308 A34 3.90012 -0.00154 -0.00251 -0.01826 -0.02030 3.87981 A35 2.11265 0.00087 0.00419 0.02372 0.02803 2.14067 A36 2.19882 -0.00037 -0.00367 -0.03539 -0.03876 2.16006 D1 -0.00417 0.00009 0.00000 0.00273 0.00272 -0.00145 D2 3.12376 0.00000 -0.00056 0.00377 0.00304 3.12680 D3 -3.13633 0.00004 0.00036 -0.00080 -0.00037 -3.13670 D4 -0.00840 -0.00005 -0.00021 0.00024 -0.00005 -0.00845 D5 0.01020 0.00015 0.00141 0.00393 0.00544 0.01564 D6 -3.13262 0.00002 0.00118 0.00242 0.00360 -3.12902 D7 -3.14075 0.00019 0.00106 0.00735 0.00845 -3.13230 D8 -0.00039 0.00006 0.00082 0.00584 0.00661 0.00622 D9 -0.00768 -0.00040 -0.00275 -0.01530 -0.01803 -0.02570 D10 3.08815 -0.00020 -0.00214 0.00635 0.00363 3.09178 D11 -3.13560 -0.00031 -0.00218 -0.01634 -0.01834 3.12925 D12 -0.03977 -0.00011 -0.00158 0.00531 0.00331 -0.03646 D13 0.01328 0.00048 0.00401 0.02099 0.02520 0.03847 D14 -3.11689 0.00072 0.00281 -0.00177 0.00108 -3.11581 D15 -3.07948 0.00038 0.00335 -0.00207 0.00210 -3.07738 D16 0.07355 0.00061 0.00216 -0.02484 -0.02203 0.05152 D17 -1.29017 0.00083 -0.00690 0.04682 0.03967 -1.25050 D18 2.86905 0.00059 -0.00833 0.00056 -0.00733 2.86172 D19 0.75641 -0.00028 -0.01252 -0.02316 -0.03536 0.72105 D20 1.80371 0.00090 -0.00633 0.06874 0.06188 1.86559 D21 -0.32026 0.00066 -0.00775 0.02248 0.01488 -0.30538 D22 -2.43291 -0.00021 -0.01195 -0.00124 -0.01314 -2.44605 D23 -0.00735 -0.00027 -0.00264 -0.01474 -0.01775 -0.02510 D24 3.13456 -0.00012 -0.00247 -0.01291 -0.01559 3.11897 D25 3.12380 -0.00048 -0.00154 0.00608 0.00431 3.12810 D26 -0.01748 -0.00033 -0.00138 0.00791 0.00647 -0.01101 D27 2.26369 0.00159 0.01410 0.10526 0.12019 2.38388 D28 0.30423 0.00047 0.01019 0.05640 0.06756 0.37178 D29 -0.86678 0.00180 0.01292 0.08300 0.09685 -0.76993 D30 -2.82625 0.00069 0.00901 0.03415 0.04423 -2.78202 D31 -0.00447 -0.00006 -0.00009 0.00208 0.00196 -0.00251 D32 3.13836 0.00007 0.00015 0.00359 0.00379 -3.14104 D33 3.13680 -0.00021 -0.00025 0.00024 -0.00019 3.13661 D34 -0.00355 -0.00008 -0.00002 0.00175 0.00163 -0.00192 D35 0.19441 -0.00255 0.00234 -0.04174 -0.04078 0.15364 D36 2.16789 0.00263 -0.02192 0.04450 0.02229 2.19019 D37 -1.97876 -0.00112 0.00564 -0.03526 -0.03048 -2.00924 D38 -0.00528 0.00407 -0.01861 0.05099 0.03260 0.02731 D39 -0.43131 -0.00167 -0.01563 -0.08202 -0.09686 -0.52817 D40 -2.48536 -0.00406 -0.01997 -0.14085 -0.16003 -2.64539 D41 1.73237 -0.00035 -0.01574 -0.09056 -0.10569 1.62669 D42 0.18097 0.00308 0.00928 0.07381 0.08327 0.26424 D43 -1.71383 0.00003 0.01946 0.00387 0.02233 -1.69151 Item Value Threshold Converged? Maximum Force 0.024289 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.157969 0.001800 NO RMS Displacement 0.031840 0.001200 NO Predicted change in Energy=-2.804681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.813675 -2.122898 0.015710 2 6 0 -3.427368 -2.215148 -0.065038 3 6 0 -2.613284 -1.051688 -0.060447 4 6 0 -3.235826 0.199846 -0.004154 5 6 0 -4.635782 0.280837 0.093039 6 6 0 -5.423300 -0.867009 0.104894 7 1 0 -0.828752 -1.628628 0.901346 8 1 0 -5.419903 -3.026884 0.015311 9 1 0 -2.959812 -3.196142 -0.120166 10 6 0 -1.153337 -1.241312 -0.084284 11 6 0 -2.507184 1.514952 -0.024376 12 1 0 -5.116669 1.260356 0.158210 13 1 0 -6.508174 -0.785986 0.180342 14 1 0 -2.996874 2.249997 -0.690207 15 16 0 -0.140486 0.235054 -0.534997 16 8 0 -1.182710 1.486239 -0.570266 17 8 0 0.792407 0.373486 0.568982 18 1 0 -2.414940 1.923439 0.991671 19 1 0 -0.853112 -2.055924 -0.783604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391717 0.000000 3 C 2.448471 1.419998 0.000000 4 C 2.808049 2.423342 1.398950 0.000000 5 C 2.411549 2.777624 2.426866 1.405661 0.000000 6 C 1.398876 2.414559 2.820927 2.436208 1.392076 7 H 4.111966 2.833851 2.107714 3.155511 4.335077 8 H 1.088441 2.153037 3.432820 3.896455 3.400281 9 H 2.146421 1.088117 2.173093 3.409160 3.865711 10 C 3.766333 2.473852 1.472403 2.533795 3.804709 11 C 4.307605 3.842139 2.569085 1.503606 2.463281 12 H 3.399782 3.870749 3.414717 2.165321 1.093140 13 H 2.164663 3.405008 3.911361 3.422596 2.156753 14 H 4.787619 4.529203 3.383025 2.175061 2.679009 15 S 5.263261 4.126493 2.827655 3.140727 4.539187 16 O 5.152974 4.358212 2.957622 2.488087 3.717079 17 O 6.161672 4.990943 3.745135 4.072505 5.449803 18 H 4.804088 4.389709 3.161909 2.153206 2.904792 19 H 4.040971 2.677403 2.151663 3.372442 4.531838 6 7 8 9 10 6 C 0.000000 7 H 4.724856 0.000000 8 H 2.161735 4.880456 0.000000 9 H 3.397688 2.835843 2.469625 0.000000 10 C 4.290510 1.107626 4.626205 2.661955 0.000000 11 C 3.767516 3.681873 5.395719 4.733757 3.071397 12 H 2.150011 5.223477 4.300326 4.958820 4.693096 13 H 1.090509 5.786686 2.496637 4.300004 5.380672 14 H 4.029324 4.719907 5.849300 5.476016 3.994372 15 S 5.434347 2.451551 6.230195 4.460246 1.846257 16 O 4.896552 3.463138 6.218118 5.028457 2.770663 17 O 6.355251 2.597515 7.103652 5.224588 2.611561 18 H 4.197999 3.891186 5.872715 5.267179 3.572810 19 H 4.805160 1.738457 4.736730 2.485646 1.114799 11 12 13 14 15 11 C 0.000000 12 H 2.628225 0.000000 13 H 4.619973 2.474730 0.000000 14 H 1.106082 2.488520 4.722741 0.000000 15 S 2.738637 5.127785 6.488581 3.499005 0.000000 16 O 1.432848 4.007211 5.838407 1.972030 1.628784 17 O 3.541514 5.989362 7.402291 4.411972 1.451972 18 H 1.098964 2.904079 4.975319 1.809420 3.217841 19 H 4.007934 5.482941 5.875514 4.810966 2.412099 16 17 18 19 16 O 0.000000 17 O 2.537162 0.000000 18 H 2.036954 3.587213 0.000000 19 H 3.563855 3.230984 4.628848 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 -3.040905 -0.931540 -0.033267 2 6 0 -1.764156 -1.483919 -0.074079 3 6 0 -0.607330 -0.663199 -0.006517 4 6 0 -0.774843 0.723513 0.071147 5 6 0 -2.068878 1.269563 0.127599 6 6 0 -3.196117 0.454255 0.077795 7 1 0 0.839527 -1.827064 0.990722 8 1 0 -3.915116 -1.578151 -0.081783 9 1 0 -1.651622 -2.563770 -0.146577 10 6 0 0.703715 -1.333201 0.008637 11 6 0 0.353533 1.716271 0.116206 12 1 0 -2.194855 2.352314 0.209670 13 1 0 -4.192779 0.894593 0.122265 14 1 0 0.166398 2.586629 -0.540205 15 16 0 2.170961 -0.275735 -0.362335 16 8 0 1.612077 1.253928 -0.389126 17 8 0 3.051117 -0.482101 0.773870 18 1 0 0.536907 2.049173 1.147357 19 1 0 0.740500 -2.187041 -0.707172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3745527 0.6790483 0.5510124 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 339.7537955905 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001647 -0.000591 0.000167 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724118934394E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.002696331 -0.001781523 -0.000054025 2 6 0.002395609 0.003945980 0.000395853 3 6 -0.010075122 -0.004756361 -0.002338231 4 6 0.001413079 0.004003609 -0.001197727 5 6 -0.004897317 0.000680022 -0.000612400 6 6 -0.001782089 0.002923642 0.000164727 7 1 0.003038563 0.001835134 0.003518882 8 1 -0.000415011 -0.000213611 -0.000036890 9 1 0.000593354 0.000049175 -0.000141826 10 6 0.006724314 -0.000511053 -0.003879627 11 6 0.007948704 -0.005183116 0.001141066 12 1 0.000504549 -0.001122462 -0.000187855 13 1 0.001036008 -0.000297317 -0.000026041 14 1 -0.002306292 0.002201146 -0.000751970 15 16 0.003962893 -0.013331123 -0.004366540 16 8 -0.015544058 0.005937466 -0.005574216 17 8 0.005722035 -0.000301400 0.008443943 18 1 0.000091908 0.002599025 0.005233543 19 1 -0.001107459 0.003322766 0.000269333 ------------------------------------------------------------------- Cartesian Forces: Max 0.015544058 RMS 0.004351848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013083167 RMS 0.002418514 Search for a local minimum. Step number 22 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 DE= -2.64D-03 DEPred=-2.80D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 4.0452D+00 1.0813D+00 Trust test= 9.41D-01 RLast= 3.60D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.01633 0.01824 0.01888 0.02017 Eigenvalues --- 0.02030 0.02122 0.02153 0.02201 0.02289 Eigenvalues --- 0.02981 0.03405 0.03988 0.04658 0.05066 Eigenvalues --- 0.06420 0.08510 0.08815 0.10920 0.12399 Eigenvalues --- 0.15315 0.16001 0.16004 0.16046 0.16089 Eigenvalues --- 0.21545 0.22082 0.22442 0.22739 0.23975 Eigenvalues --- 0.24381 0.28007 0.30354 0.31572 0.33374 Eigenvalues --- 0.33675 0.33685 0.33697 0.34095 0.37937 Eigenvalues --- 0.38916 0.40035 0.42164 0.42398 0.43864 Eigenvalues --- 0.46526 0.48148 0.50950 0.51796 0.77619 Eigenvalues --- 0.86870 RFO step: Lambda=-2.72395355D-03 EMin= 7.48571699D-03 Quartic linear search produced a step of 0.07137. Iteration 1 RMS(Cart)= 0.04553097 RMS(Int)= 0.00243122 Iteration 2 RMS(Cart)= 0.00264217 RMS(Int)= 0.00061531 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00061528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62996 -0.00069 -0.00015 -0.00364 -0.00365 2.62631 R2 2.64349 0.00264 -0.00044 0.00405 0.00381 2.64731 R3 2.05686 0.00041 -0.00002 0.00186 0.00183 2.05869 R4 2.68341 -0.00553 0.00134 -0.00223 -0.00095 2.68246 R5 2.05624 0.00022 -0.00038 -0.00227 -0.00264 2.05360 R6 2.64363 0.00211 -0.00024 0.00038 0.00008 2.64371 R7 2.78244 0.00723 -0.00119 0.01029 0.00964 2.79208 R8 2.65632 0.00350 -0.00085 0.00207 0.00109 2.65740 R9 2.84140 -0.00117 0.00096 0.00340 0.00397 2.84537 R10 2.63064 -0.00085 0.00014 -0.00055 -0.00034 2.63030 R11 2.06574 -0.00124 0.00065 0.00187 0.00251 2.06825 R12 2.06076 -0.00105 0.00041 0.00022 0.00063 2.06139 R13 2.09311 0.00338 -0.00066 0.00847 0.00781 2.10092 R14 3.48892 -0.00597 -0.00272 -0.01595 -0.01825 3.47067 R15 2.10666 -0.00290 0.00111 0.00002 0.00112 2.10779 R16 2.09019 0.00294 -0.00183 -0.00304 -0.00487 2.08532 R17 2.70769 -0.00288 -0.00092 -0.02054 -0.02197 2.68572 R18 2.07674 0.00581 -0.00143 0.01079 0.00936 2.08610 R19 3.07796 0.01308 0.00398 0.03806 0.04176 3.11972 R20 2.74383 0.01007 -0.00116 0.01385 0.01269 2.75652 A1 2.09129 0.00054 0.00017 0.00403 0.00430 2.09560 A2 2.09408 -0.00004 -0.00068 -0.00416 -0.00489 2.08919 A3 2.09779 -0.00050 0.00051 0.00014 0.00060 2.09839 A4 2.11364 0.00038 0.00026 0.00079 0.00086 2.11450 A5 2.08371 0.00039 -0.00014 0.00453 0.00449 2.08820 A6 2.08575 -0.00077 -0.00013 -0.00529 -0.00532 2.08043 A7 2.06918 0.00124 -0.00118 -0.00518 -0.00640 2.06278 A8 2.05204 -0.00151 0.00068 0.00479 0.00619 2.05823 A9 2.16170 0.00025 0.00055 0.00007 -0.00015 2.16155 A10 2.09154 -0.00067 0.00089 0.00751 0.00879 2.10033 A11 2.17278 -0.00106 -0.00038 -0.01487 -0.01696 2.15582 A12 2.01880 0.00173 -0.00051 0.00735 0.00813 2.02693 A13 2.11355 -0.00120 0.00007 -0.00481 -0.00506 2.10849 A14 2.08734 0.00064 0.00037 0.00561 0.00614 2.09348 A15 2.08229 0.00056 -0.00044 -0.00080 -0.00108 2.08121 A16 2.08656 -0.00028 -0.00025 -0.00242 -0.00264 2.08392 A17 2.09978 -0.00008 0.00067 0.00335 0.00400 2.10379 A18 2.09684 0.00037 -0.00041 -0.00093 -0.00137 2.09548 A19 1.89779 0.00155 -0.00328 -0.00984 -0.01333 1.88446 A20 2.03189 0.00162 -0.00023 -0.00748 -0.00800 2.02389 A21 1.95120 -0.00094 0.00137 0.00153 0.00305 1.95425 A22 1.91356 -0.00275 0.00463 0.00222 0.00674 1.92030 A23 1.79648 0.00172 -0.00342 0.01172 0.00836 1.80484 A24 1.95497 -0.00113 0.00299 0.00233 0.00591 1.96087 A25 2.02144 -0.00026 0.00008 -0.01000 -0.01291 2.00852 A26 1.76523 0.00018 0.00128 0.00804 0.01035 1.77558 A27 1.92485 -0.00041 -0.00444 -0.03834 -0.04290 1.88195 A28 1.85678 0.00042 0.00132 0.02675 0.02928 1.88606 A29 1.84265 -0.00333 0.00151 -0.00498 -0.00555 1.83711 A30 1.81636 -0.00075 0.00217 -0.01029 -0.00893 1.80743 A31 1.93301 0.00155 0.00276 -0.06179 -0.05875 1.87427 A32 2.21258 0.00192 -0.00353 -0.02616 -0.03245 2.18013 A33 3.98308 0.00068 0.00113 -0.00595 -0.00495 3.97814 A34 3.87981 -0.00155 -0.00145 -0.03600 -0.03699 3.84283 A35 2.14067 -0.00127 0.00200 0.00160 0.00383 2.14450 A36 2.16006 0.00036 -0.00277 -0.01428 -0.01593 2.14413 D1 -0.00145 -0.00005 0.00019 -0.00011 0.00007 -0.00138 D2 3.12680 0.00014 0.00022 0.00261 0.00274 3.12954 D3 -3.13670 -0.00013 -0.00003 -0.00277 -0.00276 -3.13945 D4 -0.00845 0.00005 0.00000 -0.00004 -0.00009 -0.00854 D5 0.01564 -0.00016 0.00039 0.00128 0.00173 0.01737 D6 -3.12902 -0.00001 0.00026 0.00308 0.00335 -3.12567 D7 -3.13230 -0.00007 0.00060 0.00393 0.00455 -3.12775 D8 0.00622 0.00008 0.00047 0.00573 0.00618 0.01239 D9 -0.02570 0.00035 -0.00129 -0.00168 -0.00303 -0.02873 D10 3.09178 0.00003 0.00026 -0.01559 -0.01559 3.07619 D11 3.12925 0.00016 -0.00131 -0.00448 -0.00576 3.12349 D12 -0.03646 -0.00017 0.00024 -0.01839 -0.01832 -0.05478 D13 0.03847 -0.00047 0.00180 0.00255 0.00449 0.04297 D14 -3.11581 -0.00063 0.00008 0.00054 0.00092 -3.11489 D15 -3.07738 -0.00010 0.00015 0.01734 0.01777 -3.05961 D16 0.05152 -0.00026 -0.00157 0.01533 0.01420 0.06572 D17 -1.25050 -0.00176 0.00283 -0.05357 -0.05063 -1.30113 D18 2.86172 -0.00058 -0.00052 -0.04273 -0.04283 2.81889 D19 0.72105 0.00070 -0.00252 -0.04434 -0.04666 0.67438 D20 1.86559 -0.00209 0.00442 -0.06836 -0.06405 1.80154 D21 -0.30538 -0.00091 0.00106 -0.05752 -0.05625 -0.36163 D22 -2.44605 0.00037 -0.00094 -0.05912 -0.06008 -2.50613 D23 -0.02510 0.00031 -0.00127 -0.00147 -0.00286 -0.02795 D24 3.11897 0.00016 -0.00111 -0.00316 -0.00431 3.11467 D25 3.12810 0.00049 0.00031 0.00053 0.00064 3.12874 D26 -0.01101 0.00033 0.00046 -0.00116 -0.00081 -0.01182 D27 2.38388 0.00044 0.00858 0.09560 0.10431 2.48819 D28 0.37178 0.00121 0.00482 0.09020 0.09536 0.46715 D29 -0.76993 0.00027 0.00691 0.09367 0.10088 -0.66904 D30 -2.78202 0.00103 0.00316 0.08828 0.09194 -2.69008 D31 -0.00251 0.00006 0.00014 -0.00054 -0.00041 -0.00292 D32 -3.14104 -0.00009 0.00027 -0.00234 -0.00203 3.14012 D33 3.13661 0.00021 -0.00001 0.00116 0.00105 3.13766 D34 -0.00192 0.00007 0.00012 -0.00065 -0.00058 -0.00250 D35 0.15364 0.00031 -0.00291 0.00536 0.00177 0.15541 D36 2.19019 0.00033 0.00159 -0.07044 -0.06940 2.12079 D37 -2.00924 -0.00072 -0.00218 0.02254 0.02020 -1.98904 D38 0.02731 -0.00070 0.00233 -0.05327 -0.05098 -0.02367 D39 -0.52817 -0.00252 -0.00691 -0.14903 -0.15541 -0.68358 D40 -2.64539 -0.00112 -0.01142 -0.15217 -0.16289 -2.80828 D41 1.62669 -0.00089 -0.00754 -0.12283 -0.13043 1.49626 D42 0.26424 0.00135 0.00594 0.09714 0.10246 0.36670 D43 -1.69151 0.00325 0.00159 0.13976 0.14043 -1.55108 Item Value Threshold Converged? Maximum Force 0.013083 0.000450 NO RMS Force 0.002419 0.000300 NO Maximum Displacement 0.192291 0.001800 NO RMS Displacement 0.046430 0.001200 NO Predicted change in Energy=-1.563932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.813509 -2.119339 0.002151 2 6 0 -3.429535 -2.217330 -0.078572 3 6 0 -2.609401 -1.058797 -0.066514 4 6 0 -3.233282 0.191928 -0.006242 5 6 0 -4.633041 0.283476 0.092749 6 6 0 -5.423679 -0.862048 0.099183 7 1 0 -0.838634 -1.583127 0.944498 8 1 0 -5.420171 -3.024157 -0.007094 9 1 0 -2.962814 -3.196650 -0.142271 10 6 0 -1.144089 -1.248184 -0.070647 11 6 0 -2.482642 1.497103 -0.020780 12 1 0 -5.112668 1.264602 0.164942 13 1 0 -6.508345 -0.776939 0.177874 14 1 0 -3.008739 2.277346 -0.597118 15 16 0 -0.146691 0.207735 -0.579161 16 8 0 -1.219998 1.458659 -0.672022 17 8 0 0.711300 0.454259 0.574462 18 1 0 -2.328147 1.879622 1.003157 19 1 0 -0.834694 -2.095571 -0.726629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389784 0.000000 3 C 2.446949 1.419494 0.000000 4 C 2.799847 2.418320 1.398990 0.000000 5 C 2.411285 2.780612 2.433553 1.406238 0.000000 6 C 1.400894 2.417643 2.826010 2.433068 1.391896 7 H 4.120094 2.856861 2.105394 3.128749 4.313608 8 H 1.089412 2.149118 3.430247 3.889175 3.401467 9 H 2.146282 1.086718 2.168192 3.402076 3.867321 10 C 3.772115 2.482452 1.477505 2.538266 3.813852 11 C 4.302572 3.833661 2.559450 1.505707 2.471840 12 H 3.401037 3.875059 3.423171 2.170719 1.094469 13 H 2.169190 3.408747 3.916751 3.420328 2.156036 14 H 4.790320 4.544015 3.401597 2.179111 2.662667 15 S 5.247131 4.112006 2.816354 3.139351 4.537018 16 O 5.115653 4.329796 2.938480 2.470057 3.689823 17 O 6.121639 4.970952 3.705030 3.995718 5.368724 18 H 4.813598 4.378151 3.139682 2.164825 2.947721 19 H 4.045077 2.677313 2.158758 3.391877 4.556170 6 7 8 9 10 6 C 0.000000 7 H 4.717749 0.000000 8 H 2.164722 4.896180 0.000000 9 H 3.400666 2.880393 2.467109 0.000000 10 C 4.300330 1.111760 4.630657 2.666347 0.000000 11 C 3.772225 3.622478 5.391758 4.719814 3.054638 12 H 2.150277 5.194674 4.303209 4.961756 4.703106 13 H 1.090842 5.777827 2.503662 4.304450 5.390647 14 H 4.021514 4.689263 5.853979 5.493053 4.022866 15 S 5.426895 2.451022 6.211439 4.439736 1.836598 16 O 4.863268 3.465695 6.178933 4.998995 2.773881 17 O 6.292578 2.586536 7.073367 5.228954 2.599414 18 H 4.232758 3.769976 5.884578 5.242456 3.512580 19 H 4.823104 1.747936 4.733560 2.466321 1.115393 11 12 13 14 15 11 C 0.000000 12 H 2.646806 0.000000 13 H 4.627852 2.473049 0.000000 14 H 1.103504 2.456197 4.709195 0.000000 15 S 2.725972 5.131430 6.481769 3.531986 0.000000 16 O 1.421220 3.986357 5.804036 1.968617 1.650885 17 O 3.412200 5.894316 7.334604 4.305222 1.458687 18 H 1.103918 2.972273 5.021201 1.783891 3.171385 19 H 4.015130 5.512415 5.894678 4.885248 2.408385 16 17 18 19 16 O 0.000000 17 O 2.508477 0.000000 18 H 2.052177 3.384328 0.000000 19 H 3.575471 3.253394 4.585272 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 -3.035883 -0.913223 -0.043570 2 6 0 -1.765998 -1.476966 -0.076544 3 6 0 -0.601594 -0.668970 0.002646 4 6 0 -0.763957 0.718414 0.079953 5 6 0 -2.051691 1.281179 0.130388 6 6 0 -3.184803 0.475000 0.071166 7 1 0 0.836640 -1.784653 1.060672 8 1 0 -3.913492 -1.555850 -0.104004 9 1 0 -1.658569 -2.555557 -0.154362 10 6 0 0.710046 -1.347735 0.046233 11 6 0 0.386368 1.688417 0.134719 12 1 0 -2.171009 2.365729 0.216272 13 1 0 -4.177922 0.924362 0.112682 14 1 0 0.184407 2.611469 -0.435288 15 16 0 2.165893 -0.311786 -0.378515 16 8 0 1.588521 1.232097 -0.470647 17 8 0 3.003208 -0.393660 0.813109 18 1 0 0.615303 1.977073 1.175345 19 1 0 0.741596 -2.238202 -0.624718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3705224 0.6845151 0.5575728 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 340.2626375072 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006559 0.000148 0.001437 Ang= 0.77 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) = -0.744215591676E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-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 -0.000156016 -0.001379204 -0.000202799 2 6 0.004683432 0.004061030 -0.000054099 3 6 -0.009409838 -0.004852216 -0.002124826 4 6 0.002431899 0.006305898 -0.000441319 5 6 -0.004045295 0.000214860 -0.000704231 6 6 -0.000886405 0.001652491 0.000250738 7 1 0.003068941 0.002311982 0.001731507 8 1 -0.000580713 0.000337096 0.000133131 9 1 0.000469674 -0.000956304 -0.000024043 10 6 0.002415900 -0.002303116 -0.003491398 11 6 0.001471978 -0.003544667 0.005268512 12 1 0.001436047 -0.001687798 -0.000384165 13 1 0.001337907 -0.000771434 -0.000149547 14 1 -0.002935101 0.002620527 -0.002979645 15 16 0.002122198 -0.005515277 0.003011820 16 8 -0.007511971 0.001518469 -0.008993471 17 8 0.005870011 -0.001060033 0.004474331 18 1 0.001782985 -0.000334609 0.003882643 19 1 -0.001565634 0.003382304 0.000796861 ------------------------------------------------------------------- Cartesian Forces: Max 0.009409838 RMS 0.003277984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007691869 RMS 0.001929030 Search for a local minimum. Step number 23 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -2.01D-03 DEPred=-1.56D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 4.0452D+00 1.2603D+00 Trust test= 1.29D+00 RLast= 4.20D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.01657 0.01833 0.01874 0.02018 Eigenvalues --- 0.02029 0.02122 0.02152 0.02201 0.02289 Eigenvalues --- 0.03007 0.03366 0.04016 0.04814 0.05238 Eigenvalues --- 0.07075 0.08647 0.08709 0.10562 0.13153 Eigenvalues --- 0.15949 0.16001 0.16024 0.16042 0.16525 Eigenvalues --- 0.21235 0.22005 0.22256 0.22724 0.23912 Eigenvalues --- 0.25282 0.28251 0.29883 0.31478 0.33627 Eigenvalues --- 0.33674 0.33695 0.33711 0.34316 0.37949 Eigenvalues --- 0.38881 0.38963 0.42215 0.42396 0.44044 Eigenvalues --- 0.45089 0.48171 0.48821 0.52055 0.73783 Eigenvalues --- 0.78089 RFO step: Lambda=-2.31908103D-03 EMin= 4.75295984D-03 Quartic linear search produced a step of 0.76730. Iteration 1 RMS(Cart)= 0.05852370 RMS(Int)= 0.00727475 Iteration 2 RMS(Cart)= 0.00797194 RMS(Int)= 0.00181144 Iteration 3 RMS(Cart)= 0.00008075 RMS(Int)= 0.00181001 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00181001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62631 0.00074 -0.00280 0.00264 0.00025 2.62656 R2 2.64731 0.00080 0.00293 -0.00005 0.00350 2.65081 R3 2.05869 0.00004 0.00141 -0.00010 0.00131 2.06000 R4 2.68246 -0.00494 -0.00073 -0.00763 -0.00856 2.67390 R5 2.05360 0.00106 -0.00203 0.00342 0.00139 2.05499 R6 2.64371 0.00145 0.00006 0.00141 0.00127 2.64497 R7 2.79208 0.00404 0.00740 0.00488 0.01394 2.80602 R8 2.65740 0.00196 0.00084 0.00141 0.00183 2.65923 R9 2.84537 -0.00210 0.00305 -0.00434 -0.00256 2.84281 R10 2.63030 -0.00027 -0.00026 0.00058 0.00053 2.63083 R11 2.06825 -0.00217 0.00193 -0.00638 -0.00445 2.06379 R12 2.06139 -0.00140 0.00048 -0.00399 -0.00351 2.05788 R13 2.10092 0.00173 0.00599 0.00417 0.01016 2.11108 R14 3.47067 -0.00341 -0.01401 -0.00422 -0.01674 3.45393 R15 2.10779 -0.00347 0.00086 -0.01335 -0.01249 2.09530 R16 2.08532 0.00481 -0.00374 0.01305 0.00931 2.09463 R17 2.68572 0.00216 -0.01686 0.00087 -0.01779 2.66793 R18 2.08610 0.00373 0.00718 0.00709 0.01427 2.10037 R19 3.11972 0.00769 0.03205 0.02388 0.05514 3.17486 R20 2.75652 0.00681 0.00974 0.00286 0.01260 2.76912 A1 2.09560 -0.00026 0.00330 -0.00140 0.00221 2.09781 A2 2.08919 0.00083 -0.00375 0.00490 0.00099 2.09018 A3 2.09839 -0.00057 0.00046 -0.00350 -0.00320 2.09519 A4 2.11450 -0.00032 0.00066 -0.00401 -0.00388 2.11062 A5 2.08820 0.00017 0.00344 0.00093 0.00464 2.09284 A6 2.08043 0.00015 -0.00408 0.00310 -0.00072 2.07971 A7 2.06278 0.00252 -0.00491 0.00932 0.00424 2.06701 A8 2.05823 -0.00200 0.00475 -0.00278 0.00412 2.06235 A9 2.16155 -0.00052 -0.00011 -0.00662 -0.00885 2.15270 A10 2.10033 -0.00198 0.00674 -0.00585 0.00210 2.10243 A11 2.15582 -0.00030 -0.01301 -0.01067 -0.02880 2.12701 A12 2.02693 0.00228 0.00624 0.01659 0.02674 2.05367 A13 2.10849 -0.00035 -0.00388 -0.00115 -0.00599 2.10250 A14 2.09348 -0.00041 0.00471 -0.00346 0.00173 2.09521 A15 2.08121 0.00075 -0.00083 0.00461 0.00426 2.08547 A16 2.08392 0.00039 -0.00202 0.00348 0.00156 2.08548 A17 2.10379 -0.00088 0.00307 -0.00578 -0.00276 2.10103 A18 2.09548 0.00049 -0.00105 0.00231 0.00121 2.09668 A19 1.88446 0.00219 -0.01023 0.00301 -0.00756 1.87690 A20 2.02389 0.00231 -0.00614 0.00803 0.00106 2.02495 A21 1.95425 -0.00164 0.00234 0.00680 0.00959 1.96384 A22 1.92030 -0.00355 0.00517 -0.01024 -0.00518 1.91513 A23 1.80484 0.00134 0.00641 0.00862 0.01520 1.82004 A24 1.96087 -0.00185 0.00453 0.00031 0.00676 1.96763 A25 2.00852 -0.00027 -0.00991 -0.01355 -0.03220 1.97632 A26 1.77558 0.00054 0.00794 0.00441 0.01619 1.79178 A27 1.88195 0.00167 -0.03291 0.00530 -0.02835 1.85360 A28 1.88606 -0.00073 0.02247 0.00178 0.02731 1.91337 A29 1.83711 -0.00263 -0.00425 -0.01782 -0.02773 1.80938 A30 1.80743 0.00087 -0.00685 0.00668 -0.00145 1.80597 A31 1.87427 0.00426 -0.04508 0.03547 -0.00836 1.86591 A32 2.18013 0.00031 -0.02490 -0.01777 -0.05173 2.12840 A33 3.97814 0.00067 -0.00379 0.01483 0.01066 3.98880 A34 3.84283 -0.00017 -0.02838 0.00560 -0.02160 3.82123 A35 2.14450 -0.00074 0.00294 -0.01030 -0.00682 2.13768 A36 2.14413 0.00091 -0.01223 0.00747 -0.00178 2.14235 D1 -0.00138 -0.00002 0.00006 0.00011 0.00019 -0.00118 D2 3.12954 0.00011 0.00210 0.00280 0.00484 3.13438 D3 -3.13945 -0.00005 -0.00211 -0.00012 -0.00219 3.14154 D4 -0.00854 0.00007 -0.00007 0.00257 0.00246 -0.00608 D5 0.01737 -0.00013 0.00133 -0.00255 -0.00117 0.01621 D6 -3.12567 -0.00007 0.00257 -0.00374 -0.00120 -3.12686 D7 -3.12775 -0.00009 0.00349 -0.00230 0.00123 -3.12652 D8 0.01239 -0.00004 0.00474 -0.00349 0.00120 0.01359 D9 -0.02873 0.00028 -0.00232 0.00675 0.00438 -0.02435 D10 3.07619 0.00021 -0.01196 0.00415 -0.00810 3.06809 D11 3.12349 0.00016 -0.00442 0.00409 -0.00026 3.12323 D12 -0.05478 0.00009 -0.01405 0.00149 -0.01274 -0.06752 D13 0.04297 -0.00047 0.00345 -0.01140 -0.00791 0.03506 D14 -3.11489 -0.00028 0.00071 -0.00585 -0.00459 -3.11949 D15 -3.05961 -0.00036 0.01363 -0.00875 0.00495 -3.05466 D16 0.06572 -0.00018 0.01089 -0.00320 0.00826 0.07398 D17 -1.30113 -0.00159 -0.03885 -0.02878 -0.06759 -1.36872 D18 2.81889 -0.00031 -0.03287 -0.02342 -0.05549 2.76340 D19 0.67438 0.00043 -0.03581 -0.01312 -0.04866 0.62572 D20 1.80154 -0.00159 -0.04914 -0.03118 -0.08041 1.72113 D21 -0.36163 -0.00032 -0.04316 -0.02582 -0.06831 -0.42994 D22 -2.50613 0.00042 -0.04610 -0.01552 -0.06148 -2.56761 D23 -0.02795 0.00039 -0.00219 0.00947 0.00727 -0.02068 D24 3.11467 0.00031 -0.00330 0.01022 0.00701 3.12168 D25 3.12874 0.00024 0.00049 0.00455 0.00459 3.13333 D26 -0.01182 0.00016 -0.00062 0.00530 0.00433 -0.00749 D27 2.48819 0.00006 0.08003 0.06617 0.14586 2.63405 D28 0.46715 0.00087 0.07317 0.06948 0.14213 0.60927 D29 -0.66904 0.00021 0.07741 0.07132 0.14889 -0.52015 D30 -2.69008 0.00102 0.07055 0.07463 0.14516 -2.54493 D31 -0.00292 -0.00002 -0.00031 -0.00210 -0.00249 -0.00540 D32 3.14012 -0.00007 -0.00156 -0.00091 -0.00246 3.13766 D33 3.13766 0.00007 0.00080 -0.00286 -0.00223 3.13543 D34 -0.00250 0.00001 -0.00045 -0.00166 -0.00220 -0.00470 D35 0.15541 -0.00095 0.00136 -0.00863 -0.00843 0.14698 D36 2.12079 0.00310 -0.05325 0.02642 -0.02822 2.09257 D37 -1.98904 -0.00272 0.01550 -0.01034 0.00506 -1.98398 D38 -0.02367 0.00133 -0.03912 0.02472 -0.01473 -0.03839 D39 -0.68358 -0.00280 -0.11925 -0.11257 -0.23011 -0.91369 D40 -2.80828 -0.00076 -0.12498 -0.10871 -0.23191 -3.04019 D41 1.49626 -0.00259 -0.10008 -0.11723 -0.21792 1.27833 D42 0.36670 0.00230 0.07862 0.07759 0.15311 0.51980 D43 -1.55108 0.00074 0.10775 0.06348 0.16951 -1.38156 Item Value Threshold Converged? Maximum Force 0.007692 0.000450 NO RMS Force 0.001929 0.000300 NO Maximum Displacement 0.277855 0.001800 NO RMS Displacement 0.063274 0.001200 NO Predicted change in Energy=-1.812599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.816619 -2.119158 -0.014978 2 6 0 -3.431970 -2.217972 -0.084643 3 6 0 -2.618292 -1.060548 -0.063963 4 6 0 -3.241528 0.191137 -0.001444 5 6 0 -4.642990 0.286857 0.082062 6 6 0 -5.430332 -0.861286 0.078884 7 1 0 -0.850242 -1.501873 0.999924 8 1 0 -5.425161 -3.023425 -0.032450 9 1 0 -2.960742 -3.195807 -0.150520 10 6 0 -1.144435 -1.240207 -0.045532 11 6 0 -2.452798 1.472143 -0.003841 12 1 0 -5.121151 1.266424 0.149292 13 1 0 -6.514190 -0.781051 0.147438 14 1 0 -3.010916 2.318048 -0.452802 15 16 0 -0.155846 0.182973 -0.626806 16 8 0 -1.290708 1.409200 -0.803077 17 8 0 0.665409 0.526423 0.537171 18 1 0 -2.181113 1.791342 1.025560 19 1 0 -0.815155 -2.110633 -0.648309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389918 0.000000 3 C 2.440431 1.414967 0.000000 4 C 2.796169 2.418057 1.399660 0.000000 5 C 2.414223 2.787208 2.436437 1.407206 0.000000 6 C 1.402746 2.420907 2.822709 2.430002 1.392175 7 H 4.140436 2.890398 2.110123 3.096332 4.292663 8 H 1.090104 2.150416 3.425259 3.886209 3.403362 9 H 2.149843 1.087455 2.164277 3.401832 3.874662 10 C 3.776033 2.488046 1.484881 2.539388 3.819436 11 C 4.299444 3.818672 2.538804 1.504353 2.491831 12 H 3.403218 3.879313 3.424117 2.170701 1.092112 13 H 2.167638 3.408619 3.911628 3.417255 2.155480 14 H 4.810515 4.570372 3.423486 2.186470 2.659977 15 S 5.234210 4.097739 2.815453 3.148425 4.543979 16 O 5.049997 4.272883 2.899728 2.435568 3.644300 17 O 6.112005 4.970601 3.696286 3.958116 5.333255 18 H 4.829144 4.344168 3.084066 2.177125 3.035540 19 H 4.051283 2.678985 2.166896 3.406445 4.575338 6 7 8 9 10 6 C 0.000000 7 H 4.715495 0.000000 8 H 2.165009 4.930598 0.000000 9 H 3.406096 2.940602 2.473261 0.000000 10 C 4.304414 1.117137 4.637311 2.671023 0.000000 11 C 3.783840 3.524273 5.389424 4.697795 3.011710 12 H 2.151209 5.160203 4.304446 4.966765 4.704830 13 H 1.088984 5.772921 2.499317 4.306602 5.392804 14 H 4.030437 4.622847 5.876785 5.522362 4.038663 15 S 5.422977 2.442773 6.196768 4.417063 1.827739 16 O 4.803067 3.452415 6.110298 4.941755 2.759462 17 O 6.268479 2.573970 7.072548 5.241840 2.595392 18 H 4.300007 3.552061 5.901289 5.182918 3.378199 19 H 4.836273 1.757410 4.739686 2.455390 1.108786 11 12 13 14 15 11 C 0.000000 12 H 2.680648 0.000000 13 H 4.647007 2.476432 0.000000 14 H 1.108430 2.433417 4.715679 0.000000 15 S 2.706665 5.141055 6.477448 3.569348 0.000000 16 O 1.411806 3.949644 5.743296 1.976819 1.680064 17 O 3.303074 5.846565 7.308080 4.207771 1.465354 18 H 1.111471 3.112428 5.115063 1.775260 3.069017 19 H 3.991678 5.530124 5.905929 4.946999 2.386584 16 17 18 19 16 O 0.000000 17 O 2.530209 0.000000 18 H 2.069485 3.152972 0.000000 19 H 3.555184 3.248307 4.460166 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 -3.028407 -0.907445 -0.059730 2 6 0 -1.759546 -1.474581 -0.074484 3 6 0 -0.601150 -0.667772 0.021999 4 6 0 -0.760765 0.720391 0.103088 5 6 0 -2.047177 1.290131 0.130845 6 6 0 -3.178597 0.482651 0.053278 7 1 0 0.851371 -1.710049 1.142919 8 1 0 -3.907879 -1.547093 -0.135278 9 1 0 -1.648654 -2.553329 -0.155503 10 6 0 0.719166 -1.343161 0.096061 11 6 0 0.417713 1.652251 0.179915 12 1 0 -2.164051 2.372860 0.212984 13 1 0 -4.171560 0.929027 0.078934 14 1 0 0.206874 2.646889 -0.261512 15 16 0 2.163847 -0.335322 -0.391576 16 8 0 1.527912 1.209304 -0.571384 17 8 0 2.991462 -0.317402 0.817553 18 1 0 0.728414 1.838799 1.230644 19 1 0 0.761505 -2.261953 -0.523160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3783903 0.6872929 0.5629522 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 340.7032226027 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005057 -0.000914 -0.000303 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) = -0.767773538573E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-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 -0.001735145 -0.000417547 -0.000239980 2 6 0.003856769 0.002015770 -0.000682311 3 6 -0.003878204 -0.004379181 -0.001484277 4 6 0.000638362 0.005624863 0.000559375 5 6 -0.000712427 -0.000660872 -0.000849421 6 6 0.000504163 -0.000193914 0.000092889 7 1 0.002052547 0.001932880 -0.000633072 8 1 -0.000241270 0.000590555 0.000214029 9 1 -0.000135712 -0.000876269 0.000144749 10 6 -0.001111372 -0.001618834 0.000452768 11 6 -0.004585271 0.001515761 0.009448482 12 1 0.001160255 -0.000883761 -0.000285356 13 1 0.000455431 -0.000581111 -0.000113883 14 1 -0.001440832 0.000693736 -0.002709964 15 16 -0.001499748 0.004517847 0.005505080 16 8 0.003874985 -0.003436993 -0.009828076 17 8 0.003011731 -0.001147351 0.000031296 18 1 0.001778961 -0.002671585 0.000465502 19 1 -0.001993222 -0.000023993 -0.000087828 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828076 RMS 0.002758084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006965266 RMS 0.001356885 Search for a local minimum. Step number 24 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -2.36D-03 DEPred=-1.81D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 4.0452D+00 1.7278D+00 Trust test= 1.30D+00 RLast= 5.76D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01667 0.01840 0.01894 0.02020 Eigenvalues --- 0.02034 0.02123 0.02153 0.02200 0.02291 Eigenvalues --- 0.03033 0.03322 0.04042 0.04949 0.05298 Eigenvalues --- 0.06779 0.08551 0.08809 0.10226 0.12707 Eigenvalues --- 0.15750 0.15999 0.16001 0.16048 0.16273 Eigenvalues --- 0.20228 0.21557 0.21981 0.22701 0.23714 Eigenvalues --- 0.23920 0.28126 0.29906 0.31654 0.32989 Eigenvalues --- 0.33671 0.33681 0.33696 0.33792 0.38017 Eigenvalues --- 0.38823 0.39289 0.41882 0.42417 0.43538 Eigenvalues --- 0.44835 0.48383 0.50370 0.52582 0.76603 Eigenvalues --- 0.79307 RFO step: Lambda=-1.15452620D-03 EMin= 3.97640419D-03 Quartic linear search produced a step of 0.56488. Iteration 1 RMS(Cart)= 0.05280763 RMS(Int)= 0.00349831 Iteration 2 RMS(Cart)= 0.00342422 RMS(Int)= 0.00171591 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00171586 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00171586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62656 0.00097 0.00014 0.00130 0.00183 2.62840 R2 2.65081 -0.00081 0.00198 -0.00203 0.00055 2.65135 R3 2.06000 -0.00036 0.00074 -0.00122 -0.00048 2.05952 R4 2.67390 -0.00228 -0.00483 -0.00497 -0.01000 2.66390 R5 2.05499 0.00072 0.00079 0.00142 0.00220 2.05720 R6 2.64497 0.00163 0.00072 0.00579 0.00630 2.65127 R7 2.80602 -0.00020 0.00787 0.00234 0.01172 2.81774 R8 2.65923 -0.00062 0.00103 -0.00289 -0.00225 2.65699 R9 2.84281 -0.00105 -0.00145 -0.00161 -0.00425 2.83856 R10 2.63083 0.00030 0.00030 0.00033 0.00083 2.63166 R11 2.06379 -0.00132 -0.00252 -0.00339 -0.00590 2.05789 R12 2.05788 -0.00050 -0.00198 -0.00089 -0.00287 2.05501 R13 2.11108 -0.00050 0.00574 -0.00203 0.00371 2.11480 R14 3.45393 0.00067 -0.00946 0.00289 -0.00508 3.44885 R15 2.09530 -0.00053 -0.00705 -0.00103 -0.00809 2.08721 R16 2.09463 0.00235 0.00526 0.00501 0.01027 2.10490 R17 2.66793 0.00697 -0.01005 0.01574 0.00390 2.67182 R18 2.10037 0.00010 0.00806 -0.00031 0.00775 2.10812 R19 3.17486 -0.00109 0.03115 -0.00024 0.03022 3.20508 R20 2.76912 0.00144 0.00712 0.00183 0.00895 2.77806 A1 2.09781 -0.00051 0.00125 -0.00163 -0.00010 2.09771 A2 2.09018 0.00082 0.00056 0.00393 0.00435 2.09453 A3 2.09519 -0.00030 -0.00181 -0.00230 -0.00425 2.09094 A4 2.11062 -0.00066 -0.00219 -0.00305 -0.00577 2.10485 A5 2.09284 -0.00019 0.00262 -0.00226 0.00062 2.09346 A6 2.07971 0.00085 -0.00041 0.00531 0.00516 2.08487 A7 2.06701 0.00208 0.00239 0.00759 0.00984 2.07686 A8 2.06235 -0.00096 0.00233 -0.00033 0.00412 2.06646 A9 2.15270 -0.00112 -0.00500 -0.00693 -0.01394 2.13876 A10 2.10243 -0.00207 0.00118 -0.00737 -0.00510 2.09732 A11 2.12701 0.00051 -0.01627 -0.00114 -0.02227 2.10475 A12 2.05367 0.00156 0.01511 0.00866 0.02743 2.08111 A13 2.10250 0.00047 -0.00338 0.00166 -0.00264 2.09987 A14 2.09521 -0.00092 0.00098 -0.00506 -0.00363 2.09159 A15 2.08547 0.00045 0.00241 0.00340 0.00626 2.09173 A16 2.08548 0.00071 0.00088 0.00315 0.00412 2.08959 A17 2.10103 -0.00092 -0.00156 -0.00472 -0.00632 2.09470 A18 2.09668 0.00021 0.00068 0.00157 0.00221 2.09889 A19 1.87690 0.00190 -0.00427 0.01320 0.00869 1.88559 A20 2.02495 0.00137 0.00060 0.00127 0.00096 2.02592 A21 1.96384 -0.00252 0.00542 -0.01286 -0.00695 1.95689 A22 1.91513 -0.00262 -0.00292 -0.01389 -0.01675 1.89837 A23 1.82004 0.00081 0.00859 -0.00468 0.00405 1.82409 A24 1.96763 -0.00156 0.00382 -0.00764 -0.00210 1.96553 A25 1.97632 -0.00050 -0.01819 -0.01270 -0.03911 1.93721 A26 1.79178 0.00031 0.00915 -0.00657 0.00613 1.79791 A27 1.85360 0.00263 -0.01602 0.02740 0.01063 1.86423 A28 1.91337 -0.00079 0.01543 -0.00630 0.01165 1.92502 A29 1.80938 0.00004 -0.01566 -0.00263 -0.02341 1.78597 A30 1.80597 0.00141 -0.00082 0.00886 0.00723 1.81320 A31 1.86591 0.00345 -0.00472 0.02141 0.01812 1.88403 A32 2.12840 -0.00174 -0.02922 -0.01499 -0.05286 2.07553 A33 3.98880 -0.00115 0.00602 -0.01158 -0.00599 3.98281 A34 3.82123 0.00106 -0.01220 0.01976 0.00853 3.82976 A35 2.13768 0.00021 -0.00386 0.01153 0.00815 2.14582 A36 2.14235 0.00097 -0.00101 0.02282 0.02432 2.16667 D1 -0.00118 0.00002 0.00011 0.00214 0.00235 0.00117 D2 3.13438 0.00004 0.00273 0.00119 0.00396 3.13834 D3 3.14154 0.00003 -0.00124 0.00270 0.00151 -3.14014 D4 -0.00608 0.00006 0.00139 0.00175 0.00312 -0.00296 D5 0.01621 -0.00010 -0.00066 -0.00422 -0.00487 0.01134 D6 -3.12686 -0.00009 -0.00068 -0.00510 -0.00589 -3.13275 D7 -3.12652 -0.00012 0.00069 -0.00478 -0.00402 -3.13054 D8 0.01359 -0.00010 0.00068 -0.00566 -0.00504 0.00856 D9 -0.02435 0.00020 0.00248 0.00646 0.00892 -0.01543 D10 3.06809 0.00028 -0.00457 0.01350 0.00884 3.07693 D11 3.12323 0.00017 -0.00015 0.00743 0.00733 3.13056 D12 -0.06752 0.00025 -0.00720 0.01447 0.00725 -0.06027 D13 0.03506 -0.00037 -0.00447 -0.01318 -0.01776 0.01730 D14 -3.11949 -0.00009 -0.00259 0.00085 -0.00157 -3.12106 D15 -3.05466 -0.00047 0.00280 -0.02083 -0.01826 -3.07292 D16 0.07398 -0.00018 0.00467 -0.00681 -0.00207 0.07191 D17 -1.36872 -0.00119 -0.03818 -0.02380 -0.06208 -1.43080 D18 2.76340 -0.00021 -0.03134 -0.01688 -0.04761 2.71579 D19 0.62572 -0.00042 -0.02749 -0.02842 -0.05575 0.56997 D20 1.72113 -0.00101 -0.04542 -0.01594 -0.06142 1.65971 D21 -0.42994 -0.00003 -0.03859 -0.00903 -0.04695 -0.47688 D22 -2.56761 -0.00024 -0.03473 -0.02056 -0.05509 -2.62271 D23 -0.02068 0.00032 0.00411 0.01144 0.01566 -0.00502 D24 3.12168 0.00029 0.00396 0.01170 0.01583 3.13751 D25 3.13333 0.00006 0.00259 -0.00194 0.00005 3.13338 D26 -0.00749 0.00002 0.00244 -0.00169 0.00022 -0.00727 D27 2.63405 -0.00024 0.08239 0.01255 0.09439 2.72843 D28 0.60927 0.00077 0.08028 0.03477 0.11367 0.72294 D29 -0.52015 0.00002 0.08411 0.02609 0.11020 -0.40995 D30 -2.54493 0.00102 0.08200 0.04831 0.12948 -2.41544 D31 -0.00540 -0.00004 -0.00141 -0.00242 -0.00401 -0.00941 D32 3.13766 -0.00006 -0.00139 -0.00154 -0.00298 3.13468 D33 3.13543 0.00000 -0.00126 -0.00268 -0.00418 3.13124 D34 -0.00470 -0.00002 -0.00124 -0.00179 -0.00315 -0.00785 D35 0.14698 -0.00144 -0.00476 -0.00411 -0.00970 0.13728 D36 2.09257 0.00283 -0.01594 0.02140 0.00417 2.09674 D37 -1.98398 -0.00286 0.00286 -0.01147 -0.00858 -1.99256 D38 -0.03839 0.00141 -0.00832 0.01404 0.00529 -0.03310 D39 -0.91369 -0.00196 -0.12998 -0.04873 -0.17672 -1.09040 D40 -3.04019 0.00000 -0.13100 -0.02849 -0.15788 3.08512 D41 1.27833 -0.00281 -0.12310 -0.05388 -0.17769 1.10064 D42 0.51980 0.00198 0.08649 0.03257 0.11534 0.63515 D43 -1.38156 -0.00084 0.09576 0.01610 0.11060 -1.27096 Item Value Threshold Converged? Maximum Force 0.006965 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.250841 0.001800 NO RMS Displacement 0.053866 0.001200 NO Predicted change in Energy=-1.131678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820476 -2.120775 -0.030511 2 6 0 -3.434041 -2.219186 -0.082312 3 6 0 -2.630776 -1.061210 -0.050167 4 6 0 -3.251349 0.195330 0.016076 5 6 0 -4.653179 0.289056 0.070557 6 6 0 -5.435854 -0.862677 0.053189 7 1 0 -0.841710 -1.427374 1.033441 8 1 0 -5.432184 -3.022443 -0.054629 9 1 0 -2.960626 -3.197526 -0.144156 10 6 0 -1.149110 -1.226414 -0.023682 11 6 0 -2.430963 1.453579 0.025530 12 1 0 -5.129115 1.266982 0.125717 13 1 0 -6.519754 -0.789393 0.101845 14 1 0 -3.001242 2.339491 -0.335907 15 16 0 -0.173781 0.177912 -0.661973 16 8 0 -1.360473 1.367240 -0.894046 17 8 0 0.654494 0.581862 0.483429 18 1 0 -2.048373 1.708820 1.041883 19 1 0 -0.820265 -2.120686 -0.582317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390888 0.000000 3 C 2.432663 1.409673 0.000000 4 C 2.797977 2.423416 1.402993 0.000000 5 C 2.417744 2.793017 2.434729 1.406016 0.000000 6 C 1.403034 2.421927 2.813994 2.427514 1.392613 7 H 4.176527 2.931220 2.123450 3.078077 4.289589 8 H 1.089850 2.153732 3.419699 3.887816 3.404195 9 H 2.152058 1.088621 2.163673 3.409057 3.881635 10 C 3.778738 2.491976 1.491083 2.538177 3.818904 11 C 4.299874 3.808805 2.523849 1.502102 2.509260 12 H 3.405372 3.882000 3.419519 2.164825 1.088989 13 H 2.162785 3.405854 3.901428 3.414602 2.155952 14 H 4.826681 4.586193 3.432733 2.187206 2.664281 15 S 5.222497 4.087956 2.818963 3.151424 4.540260 16 O 4.988343 4.221499 2.867607 2.403561 3.596506 17 O 6.127290 4.988192 3.711793 3.952649 5.331753 18 H 4.847719 4.314293 3.033946 2.188625 3.121573 19 H 4.038091 2.662993 2.164168 3.410597 4.574312 6 7 8 9 10 6 C 0.000000 7 H 4.731378 0.000000 8 H 2.162459 4.980020 0.000000 9 H 3.408404 3.001663 2.479369 0.000000 10 C 4.302835 1.119101 4.644502 2.679811 0.000000 11 C 3.794098 3.441147 5.389668 4.684241 2.971183 12 H 2.152858 5.144449 4.303899 4.970615 4.698913 13 H 1.087463 5.789220 2.488735 4.304302 5.389857 14 H 4.041362 4.552797 5.893974 5.540485 4.030329 15 S 5.411441 2.428476 6.185624 4.407745 1.825051 16 O 4.741152 3.434266 6.045889 4.894887 2.743947 17 O 6.274085 2.564794 7.094236 5.267517 2.603846 18 H 4.366365 3.360330 5.919237 5.129437 3.249569 19 H 4.825983 1.758356 4.728786 2.435716 1.104507 11 12 13 14 15 11 C 0.000000 12 H 2.706452 0.000000 13 H 4.664221 2.482564 0.000000 14 H 1.113865 2.427183 4.728791 0.000000 15 S 2.682323 5.134381 6.464554 3.573973 0.000000 16 O 1.413868 3.905462 5.679881 1.987188 1.696053 17 O 3.238766 5.835022 7.314081 4.138233 1.470089 18 H 1.115571 3.244311 5.207493 1.789975 2.959882 19 H 3.967265 5.526644 5.892757 4.970971 2.389108 16 17 18 19 16 O 0.000000 17 O 2.564048 0.000000 18 H 2.082716 2.981174 0.000000 19 H 3.543250 3.257989 4.337210 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 -3.024405 -0.903282 -0.073949 2 6 0 -1.756194 -1.474381 -0.066403 3 6 0 -0.606297 -0.666955 0.047519 4 6 0 -0.758612 0.725029 0.134529 5 6 0 -2.043016 1.297006 0.128776 6 6 0 -3.172298 0.488000 0.030784 7 1 0 0.883126 -1.652350 1.196282 8 1 0 -3.906938 -1.536773 -0.161117 9 1 0 -1.646171 -2.554584 -0.144842 10 6 0 0.723739 -1.335305 0.134931 11 6 0 0.443152 1.621055 0.230500 12 1 0 -2.155168 2.377833 0.200411 13 1 0 -4.165488 0.930881 0.032888 14 1 0 0.234311 2.656963 -0.121602 15 16 0 2.157447 -0.342319 -0.402912 16 8 0 1.468244 1.188823 -0.642074 17 8 0 3.008393 -0.274124 0.793917 18 1 0 0.832472 1.706735 1.272414 19 1 0 0.755184 -2.276204 -0.442697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3923408 0.6883576 0.5664489 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 340.9975458813 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002459 -0.001648 -0.000203 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780032326044E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.002493392 0.000633787 -0.000125513 2 6 0.002261233 -0.000002738 -0.000890813 3 6 0.002166250 -0.001646298 -0.000381727 4 6 -0.000252613 0.001372601 0.001400308 5 6 0.001628562 -0.000580052 -0.000511236 6 6 0.000704024 -0.001646786 -0.000079293 7 1 0.000367475 0.001011978 -0.001406362 8 1 0.000105114 0.000290658 0.000146206 9 1 -0.000400748 -0.000303854 0.000155423 10 6 -0.003653314 -0.000744913 0.004039367 11 6 -0.006116595 0.005147492 0.007974059 12 1 0.000052872 0.000251840 -0.000015365 13 1 -0.000386381 -0.000034507 -0.000045678 14 1 0.000412132 -0.001017066 -0.000836633 15 16 -0.001555826 0.007915440 0.002472451 16 8 0.009221950 -0.005072858 -0.005680478 17 8 -0.001202094 -0.001481886 -0.002805743 18 1 0.000013884 -0.002827600 -0.002339129 19 1 -0.000872530 -0.001265238 -0.001069845 ------------------------------------------------------------------- Cartesian Forces: Max 0.009221950 RMS 0.002767450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007322586 RMS 0.001257350 Search for a local minimum. Step number 25 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.23D-03 DEPred=-1.13D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 4.0452D+00 1.3221D+00 Trust test= 1.08D+00 RLast= 4.41D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.01694 0.01847 0.01910 0.02019 Eigenvalues --- 0.02043 0.02124 0.02155 0.02199 0.02292 Eigenvalues --- 0.03035 0.03254 0.04057 0.04752 0.05540 Eigenvalues --- 0.06577 0.08412 0.08809 0.09736 0.12059 Eigenvalues --- 0.15211 0.15998 0.16001 0.16044 0.16087 Eigenvalues --- 0.19513 0.21092 0.21950 0.22700 0.23034 Eigenvalues --- 0.23855 0.28043 0.29788 0.31483 0.32885 Eigenvalues --- 0.33675 0.33683 0.33696 0.33854 0.37751 Eigenvalues --- 0.38798 0.39308 0.41629 0.42450 0.43190 Eigenvalues --- 0.44948 0.48238 0.50192 0.52010 0.77328 Eigenvalues --- 0.81136 RFO step: Lambda=-5.29511707D-04 EMin= 5.58741506D-03 Quartic linear search produced a step of 0.18649. Iteration 1 RMS(Cart)= 0.01715673 RMS(Int)= 0.00031518 Iteration 2 RMS(Cart)= 0.00025347 RMS(Int)= 0.00019904 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62840 0.00144 0.00034 0.00351 0.00388 2.63228 R2 2.65135 -0.00137 0.00010 -0.00239 -0.00223 2.64912 R3 2.05952 -0.00030 -0.00009 -0.00103 -0.00112 2.05840 R4 2.66390 0.00016 -0.00187 -0.00220 -0.00409 2.65981 R5 2.05720 0.00009 0.00041 0.00060 0.00101 2.05821 R6 2.65127 0.00071 0.00117 0.00274 0.00390 2.65517 R7 2.81774 -0.00312 0.00219 -0.00602 -0.00368 2.81406 R8 2.65699 -0.00115 -0.00042 -0.00097 -0.00143 2.65556 R9 2.83856 0.00026 -0.00079 -0.00004 -0.00095 2.83761 R10 2.63166 0.00085 0.00015 0.00151 0.00169 2.63335 R11 2.05789 0.00020 -0.00110 -0.00025 -0.00135 2.05654 R12 2.05501 0.00038 -0.00054 0.00060 0.00007 2.05507 R13 2.11480 -0.00141 0.00069 -0.00578 -0.00509 2.10970 R14 3.44885 0.00259 -0.00095 0.01012 0.00933 3.45818 R15 2.08721 0.00131 -0.00151 -0.00142 -0.00293 2.08429 R16 2.10490 -0.00075 0.00192 -0.00065 0.00127 2.10617 R17 2.67182 0.00732 0.00073 0.01779 0.01833 2.69015 R18 2.10812 -0.00277 0.00144 -0.00801 -0.00657 2.10155 R19 3.20508 -0.00566 0.00563 -0.01014 -0.00457 3.20050 R20 2.77806 -0.00327 0.00167 -0.00536 -0.00369 2.77437 A1 2.09771 -0.00036 -0.00002 -0.00175 -0.00175 2.09596 A2 2.09453 0.00027 0.00081 0.00183 0.00263 2.09716 A3 2.09094 0.00010 -0.00079 -0.00008 -0.00089 2.09006 A4 2.10485 -0.00032 -0.00108 -0.00103 -0.00217 2.10268 A5 2.09346 -0.00035 0.00012 -0.00282 -0.00267 2.09079 A6 2.08487 0.00067 0.00096 0.00384 0.00483 2.08970 A7 2.07686 0.00054 0.00184 0.00423 0.00607 2.08292 A8 2.06646 -0.00003 0.00077 -0.00138 -0.00038 2.06608 A9 2.13876 -0.00051 -0.00260 -0.00242 -0.00529 2.13347 A10 2.09732 -0.00081 -0.00095 -0.00511 -0.00598 2.09135 A11 2.10475 0.00040 -0.00415 0.00303 -0.00173 2.10302 A12 2.08111 0.00040 0.00512 0.00203 0.00748 2.08859 A13 2.09987 0.00065 -0.00049 0.00235 0.00177 2.10164 A14 2.09159 -0.00049 -0.00068 -0.00236 -0.00299 2.08860 A15 2.09173 -0.00016 0.00117 0.00001 0.00122 2.09294 A16 2.08959 0.00030 0.00077 0.00134 0.00211 2.09170 A17 2.09470 -0.00021 -0.00118 -0.00145 -0.00264 2.09207 A18 2.09889 -0.00008 0.00041 0.00011 0.00052 2.09941 A19 1.88559 0.00065 0.00162 0.00890 0.01052 1.89612 A20 2.02592 0.00051 0.00018 0.00199 0.00201 2.02793 A21 1.95689 -0.00151 -0.00130 -0.00387 -0.00510 1.95179 A22 1.89837 -0.00072 -0.00312 -0.00660 -0.00971 1.88866 A23 1.82409 0.00061 0.00075 0.00989 0.01062 1.83471 A24 1.96553 -0.00015 -0.00039 0.00077 0.00053 1.96607 A25 1.93721 -0.00056 -0.00729 -0.00300 -0.01125 1.92596 A26 1.79791 0.00039 0.00114 -0.00324 -0.00174 1.79617 A27 1.86423 0.00168 0.00198 0.02531 0.02722 1.89145 A28 1.92502 -0.00041 0.00217 -0.01088 -0.00847 1.91655 A29 1.78597 0.00091 -0.00437 -0.00163 -0.00661 1.77936 A30 1.81320 -0.00011 0.00135 -0.00144 -0.00015 1.81305 A31 1.88403 0.00110 0.00338 0.01115 0.01471 1.89874 A32 2.07553 -0.00119 -0.00986 0.00352 -0.00736 2.06818 A33 3.98281 -0.00100 -0.00112 -0.00189 -0.00308 3.97973 A34 3.82976 0.00153 0.00159 0.02608 0.02775 3.85752 A35 2.14582 -0.00022 0.00152 -0.01488 -0.01332 2.13251 A36 2.16667 0.00010 0.00454 0.00854 0.01332 2.17999 D1 0.00117 0.00003 0.00044 0.00186 0.00233 0.00350 D2 3.13834 0.00002 0.00074 -0.00040 0.00036 3.13870 D3 -3.14014 0.00005 0.00028 0.00300 0.00329 -3.13685 D4 -0.00296 0.00004 0.00058 0.00074 0.00132 -0.00164 D5 0.01134 -0.00005 -0.00091 -0.00152 -0.00242 0.00892 D6 -3.13275 -0.00006 -0.00110 -0.00333 -0.00445 -3.13720 D7 -3.13054 -0.00007 -0.00075 -0.00265 -0.00338 -3.13392 D8 0.00856 -0.00008 -0.00094 -0.00446 -0.00541 0.00314 D9 -0.01543 0.00007 0.00166 0.00068 0.00232 -0.01312 D10 3.07693 0.00026 0.00165 0.01032 0.01198 3.08891 D11 3.13056 0.00008 0.00137 0.00294 0.00430 3.13486 D12 -0.06027 0.00027 0.00135 0.01258 0.01397 -0.04630 D13 0.01730 -0.00014 -0.00331 -0.00362 -0.00692 0.01038 D14 -3.12106 0.00009 -0.00029 0.01342 0.01306 -3.10800 D15 -3.07292 -0.00036 -0.00341 -0.01372 -0.01714 -3.09006 D16 0.07191 -0.00012 -0.00039 0.00331 0.00284 0.07475 D17 -1.43080 -0.00065 -0.01158 -0.01815 -0.02972 -1.46053 D18 2.71579 -0.00057 -0.00888 -0.01787 -0.02666 2.68913 D19 0.56997 -0.00035 -0.01040 -0.00299 -0.01335 0.55662 D20 1.65971 -0.00042 -0.01145 -0.00794 -0.01942 1.64029 D21 -0.47688 -0.00034 -0.00875 -0.00767 -0.01636 -0.49324 D22 -2.62271 -0.00012 -0.01027 0.00721 -0.00304 -2.62575 D23 -0.00502 0.00012 0.00292 0.00403 0.00694 0.00192 D24 3.13751 0.00012 0.00295 0.00597 0.00893 -3.13674 D25 3.13338 -0.00011 0.00001 -0.01278 -0.01289 3.12049 D26 -0.00727 -0.00011 0.00004 -0.01084 -0.01090 -0.01817 D27 2.72843 -0.00003 0.01760 -0.01003 0.00746 2.73589 D28 0.72294 -0.00007 0.02120 -0.00456 0.01640 0.73935 D29 -0.40995 0.00020 0.02055 0.00686 0.02743 -0.38252 D30 -2.41544 0.00017 0.02415 0.01234 0.03638 -2.37907 D31 -0.00941 -0.00002 -0.00075 -0.00142 -0.00221 -0.01163 D32 3.13468 -0.00002 -0.00056 0.00040 -0.00017 3.13452 D33 3.13124 -0.00002 -0.00078 -0.00336 -0.00421 3.12703 D34 -0.00785 -0.00001 -0.00059 -0.00154 -0.00216 -0.01001 D35 0.13728 -0.00050 -0.00181 0.00664 0.00475 0.14203 D36 2.09674 0.00097 0.00078 0.01766 0.01827 2.11501 D37 -1.99256 -0.00115 -0.00160 -0.00130 -0.00286 -1.99542 D38 -0.03310 0.00032 0.00099 0.00972 0.01067 -0.02244 D39 -1.09040 0.00000 -0.03296 0.00410 -0.02863 -1.11903 D40 3.08512 0.00023 -0.02944 0.00657 -0.02274 3.06238 D41 1.10064 -0.00172 -0.03314 -0.01624 -0.04946 1.05119 D42 0.63515 0.00022 0.02151 -0.00477 0.01626 0.65140 D43 -1.27096 -0.00041 0.02063 -0.00633 0.01419 -1.25677 Item Value Threshold Converged? Maximum Force 0.007323 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.069234 0.001800 NO RMS Displacement 0.017132 0.001200 NO Predicted change in Energy=-3.117202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.822347 -2.122538 -0.037885 2 6 0 -3.433323 -2.219085 -0.077699 3 6 0 -2.635672 -1.060245 -0.033819 4 6 0 -3.254460 0.199356 0.034696 5 6 0 -4.656429 0.288270 0.071231 6 6 0 -5.437486 -0.865407 0.042248 7 1 0 -0.832692 -1.400834 1.043141 8 1 0 -5.434568 -3.022970 -0.067690 9 1 0 -2.960401 -3.198401 -0.137230 10 6 0 -1.155365 -1.220422 -0.010282 11 6 0 -2.429776 1.454217 0.039247 12 1 0 -5.133125 1.265386 0.119712 13 1 0 -6.522103 -0.794465 0.077254 14 1 0 -3.000707 2.344249 -0.312991 15 16 0 -0.180883 0.178487 -0.675335 16 8 0 -1.374556 1.356564 -0.911287 17 8 0 0.667570 0.584148 0.452045 18 1 0 -2.011736 1.681261 1.044458 19 1 0 -0.830722 -2.114984 -0.567848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392944 0.000000 3 C 2.431055 1.407509 0.000000 4 C 2.802628 2.427649 1.405057 0.000000 5 C 2.418973 2.793742 2.431663 1.405261 0.000000 6 C 1.401854 2.421466 2.809609 2.428864 1.393507 7 H 4.196048 2.947728 2.127577 3.072870 4.291695 8 H 1.089257 2.156690 3.418662 3.891881 3.404279 9 H 2.152718 1.089155 2.165145 3.414788 3.882891 10 C 3.776417 2.488164 1.489134 2.534559 3.813167 11 C 4.303896 3.809715 2.523935 1.501600 2.513650 12 H 3.405796 3.881989 3.416050 2.161720 1.088276 13 H 2.160140 3.405013 3.897091 3.415696 2.157103 14 H 4.831795 4.589830 3.435370 2.187657 2.667600 15 S 5.219602 4.084591 2.823471 3.154592 4.538713 16 O 4.975363 4.209353 2.863796 2.401677 3.588493 17 O 6.140469 4.995604 3.721760 3.962898 5.345795 18 H 4.851792 4.300331 3.011284 2.181749 3.143564 19 H 4.026660 2.650399 2.157663 3.404957 4.562904 6 7 8 9 10 6 C 0.000000 7 H 4.742636 0.000000 8 H 2.160364 5.004252 0.000000 9 H 3.407495 3.025172 2.481353 0.000000 10 C 4.297133 1.116407 4.643710 2.680796 0.000000 11 C 3.798287 3.421958 5.393089 4.686102 2.963152 12 H 2.153814 5.143459 4.303021 4.971131 4.692410 13 H 1.087498 5.802587 2.483944 4.302398 5.384326 14 H 4.045488 4.534868 5.898380 5.545582 4.025395 15 S 5.407080 2.423277 6.182213 4.406659 1.829989 16 O 4.727978 3.422958 6.031224 4.884851 2.738743 17 O 6.288151 2.557407 7.107567 5.274191 2.606398 18 H 4.384712 3.299918 5.923043 5.109545 3.204000 19 H 4.812062 1.762186 4.719110 2.427912 1.102957 11 12 13 14 15 11 C 0.000000 12 H 2.711131 0.000000 13 H 4.669599 2.484763 0.000000 14 H 1.114537 2.428659 4.733291 0.000000 15 S 2.682467 5.132070 6.459419 3.573965 0.000000 16 O 1.423566 3.898476 5.665807 1.994454 1.693633 17 O 3.243604 5.850007 7.330241 4.139987 1.468135 18 H 1.112095 3.281946 5.235275 1.805626 2.927122 19 H 3.957870 5.514555 5.878073 4.965738 2.386180 16 17 18 19 16 O 0.000000 17 O 2.574020 0.000000 18 H 2.082394 2.955214 0.000000 19 H 3.530630 3.251211 4.290199 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 -3.023994 -0.905058 -0.084743 2 6 0 -1.753380 -1.475454 -0.062806 3 6 0 -0.609439 -0.665497 0.065456 4 6 0 -0.759464 0.728622 0.155506 5 6 0 -2.044646 1.296410 0.129377 6 6 0 -3.172128 0.485231 0.016975 7 1 0 0.899956 -1.632165 1.211694 8 1 0 -3.906013 -1.537114 -0.179766 9 1 0 -1.644031 -2.556392 -0.139454 10 6 0 0.721106 -1.328534 0.152362 11 6 0 0.445167 1.620137 0.249670 12 1 0 -2.157645 2.376829 0.194730 13 1 0 -4.166045 0.926369 0.003575 14 1 0 0.237224 2.660139 -0.092889 15 16 0 2.154719 -0.339290 -0.408895 16 8 0 1.455677 1.183887 -0.653156 17 8 0 3.023759 -0.276761 0.772748 18 1 0 0.856505 1.666721 1.281845 19 1 0 0.749718 -2.267908 -0.424937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3977163 0.6876861 0.5665116 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 341.0069831699 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 -0.000583 -0.000224 Ang= -0.08 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) = -0.784037685720E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.001071808 0.000829088 0.000029532 2 6 -0.000091523 -0.000702797 -0.000437747 3 6 0.002702373 0.000084290 -0.000290400 4 6 -0.001220198 -0.000663991 -0.000198062 5 6 0.001973156 -0.000201760 -0.000219523 6 6 0.000443558 -0.001280568 -0.000057482 7 1 -0.000001918 0.000161898 -0.000505866 8 1 0.000241996 -0.000045475 0.000008319 9 1 -0.000314900 0.000139433 0.000068311 10 6 -0.001548225 0.000769550 0.002972063 11 6 -0.002708213 0.003134179 0.003564581 12 1 -0.000419828 0.000498703 0.000133802 13 1 -0.000426044 0.000258222 0.000013616 14 1 0.001336513 -0.001491053 0.000317079 15 16 -0.002842545 0.006268162 0.000288222 16 8 0.005697037 -0.003915961 -0.001898855 17 8 -0.001067775 -0.000699084 -0.001566135 18 1 -0.000443877 -0.000850063 -0.001361684 19 1 -0.000237780 -0.002292773 -0.000859770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268162 RMS 0.001759323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469211 RMS 0.000847659 Search for a local minimum. Step number 26 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 DE= -4.01D-04 DEPred=-3.12D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.0452D+00 3.6179D-01 Trust test= 1.28D+00 RLast= 1.21D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.01690 0.01862 0.01891 0.02016 Eigenvalues --- 0.02045 0.02124 0.02155 0.02198 0.02293 Eigenvalues --- 0.03108 0.03217 0.04024 0.04260 0.05662 Eigenvalues --- 0.06535 0.08304 0.08749 0.09271 0.12424 Eigenvalues --- 0.14851 0.16000 0.16003 0.16033 0.16197 Eigenvalues --- 0.19655 0.21434 0.21961 0.22682 0.23451 Eigenvalues --- 0.24199 0.28412 0.29969 0.30921 0.33276 Eigenvalues --- 0.33673 0.33684 0.33698 0.34393 0.36635 Eigenvalues --- 0.38777 0.39085 0.41269 0.42419 0.42827 Eigenvalues --- 0.45007 0.46419 0.48802 0.51400 0.76213 Eigenvalues --- 0.79421 RFO step: Lambda=-1.91790451D-04 EMin= 5.73186985D-03 Quartic linear search produced a step of 0.49622. Iteration 1 RMS(Cart)= 0.01534763 RMS(Int)= 0.00017390 Iteration 2 RMS(Cart)= 0.00018253 RMS(Int)= 0.00004351 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00044 0.00193 0.00033 0.00226 2.63454 R2 2.64912 -0.00088 -0.00111 -0.00188 -0.00297 2.64615 R3 2.05840 -0.00010 -0.00056 -0.00003 -0.00058 2.05782 R4 2.65981 0.00095 -0.00203 0.00191 -0.00012 2.65968 R5 2.05821 -0.00027 0.00050 -0.00096 -0.00046 2.05775 R6 2.65517 0.00007 0.00193 0.00068 0.00260 2.65777 R7 2.81406 -0.00169 -0.00183 -0.00063 -0.00245 2.81160 R8 2.65556 -0.00118 -0.00071 -0.00330 -0.00401 2.65155 R9 2.83761 0.00040 -0.00047 0.00083 0.00035 2.83796 R10 2.63335 0.00041 0.00084 0.00046 0.00130 2.63465 R11 2.05654 0.00064 -0.00067 0.00181 0.00114 2.05768 R12 2.05507 0.00044 0.00003 0.00108 0.00111 2.05619 R13 2.10970 -0.00050 -0.00253 0.00099 -0.00154 2.10817 R14 3.45818 0.00185 0.00463 0.00198 0.00663 3.46481 R15 2.08429 0.00222 -0.00145 0.00950 0.00805 2.09234 R16 2.10617 -0.00198 0.00063 -0.00571 -0.00508 2.10109 R17 2.69015 0.00271 0.00909 0.00343 0.01249 2.70264 R18 2.10155 -0.00157 -0.00326 -0.00180 -0.00506 2.09649 R19 3.20050 -0.00547 -0.00227 -0.00681 -0.00907 3.19143 R20 2.77437 -0.00201 -0.00183 -0.00016 -0.00200 2.77238 A1 2.09596 -0.00005 -0.00087 0.00038 -0.00048 2.09548 A2 2.09716 -0.00021 0.00130 -0.00176 -0.00046 2.09670 A3 2.09006 0.00025 -0.00044 0.00138 0.00094 2.09100 A4 2.10268 0.00001 -0.00108 0.00085 -0.00025 2.10243 A5 2.09079 -0.00023 -0.00132 -0.00142 -0.00274 2.08805 A6 2.08970 0.00022 0.00240 0.00057 0.00297 2.09267 A7 2.08292 -0.00052 0.00301 -0.00303 -0.00001 2.08291 A8 2.06608 0.00071 -0.00019 0.00339 0.00325 2.06934 A9 2.13347 -0.00019 -0.00263 -0.00026 -0.00299 2.13047 A10 2.09135 0.00027 -0.00297 0.00199 -0.00097 2.09037 A11 2.10302 0.00013 -0.00086 -0.00134 -0.00235 2.10067 A12 2.08859 -0.00040 0.00371 -0.00058 0.00318 2.09176 A13 2.10164 0.00032 0.00088 0.00059 0.00146 2.10310 A14 2.08860 0.00000 -0.00148 0.00095 -0.00053 2.08806 A15 2.09294 -0.00032 0.00060 -0.00153 -0.00092 2.09202 A16 2.09170 -0.00003 0.00105 -0.00080 0.00025 2.09195 A17 2.09207 0.00025 -0.00131 0.00200 0.00069 2.09276 A18 2.09941 -0.00022 0.00026 -0.00120 -0.00094 2.09847 A19 1.89612 0.00036 0.00522 0.00877 0.01402 1.91013 A20 2.02793 -0.00068 0.00100 -0.00529 -0.00437 2.02356 A21 1.95179 -0.00061 -0.00253 -0.01040 -0.01287 1.93892 A22 1.88866 0.00016 -0.00482 -0.00331 -0.00809 1.88057 A23 1.83471 -0.00008 0.00527 -0.00713 -0.00181 1.83290 A24 1.96607 0.00024 0.00026 0.00066 0.00090 1.96697 A25 1.92596 -0.00037 -0.00558 -0.00743 -0.01318 1.91278 A26 1.79617 -0.00012 -0.00086 -0.00270 -0.00353 1.79263 A27 1.89145 0.00025 0.01351 0.00141 0.01492 1.90637 A28 1.91655 0.00018 -0.00420 0.00185 -0.00232 1.91423 A29 1.77936 0.00120 -0.00328 0.00230 -0.00110 1.77826 A30 1.81305 -0.00029 -0.00007 -0.00192 -0.00200 1.81105 A31 1.89874 -0.00003 0.00730 0.00061 0.00795 1.90669 A32 2.06818 -0.00051 -0.00365 -0.00415 -0.00800 2.06018 A33 3.97973 -0.00129 -0.00153 -0.01569 -0.01725 3.96248 A34 3.85752 0.00049 0.01377 0.00207 0.01582 3.87334 A35 2.13251 0.00020 -0.00661 0.01041 0.00383 2.13633 A36 2.17999 0.00015 0.00661 0.00875 0.01540 2.19539 D1 0.00350 -0.00001 0.00116 -0.00013 0.00104 0.00453 D2 3.13870 -0.00002 0.00018 -0.00142 -0.00122 3.13749 D3 -3.13685 0.00001 0.00163 0.00089 0.00252 -3.13433 D4 -0.00164 0.00000 0.00066 -0.00040 0.00027 -0.00137 D5 0.00892 0.00000 -0.00120 0.00098 -0.00022 0.00870 D6 -3.13720 0.00002 -0.00221 0.00155 -0.00068 -3.13788 D7 -3.13392 -0.00002 -0.00168 -0.00003 -0.00170 -3.13562 D8 0.00314 0.00000 -0.00269 0.00053 -0.00216 0.00099 D9 -0.01312 0.00000 0.00115 -0.00149 -0.00035 -0.01346 D10 3.08891 0.00005 0.00595 0.00129 0.00726 3.09617 D11 3.13486 0.00001 0.00213 -0.00020 0.00193 3.13679 D12 -0.04630 0.00007 0.00693 0.00258 0.00954 -0.03676 D13 0.01038 0.00002 -0.00343 0.00228 -0.00115 0.00922 D14 -3.10800 -0.00007 0.00648 -0.00112 0.00531 -3.10269 D15 -3.09006 -0.00006 -0.00850 -0.00069 -0.00919 -3.09925 D16 0.07475 -0.00015 0.00141 -0.00409 -0.00273 0.07203 D17 -1.46053 -0.00021 -0.01475 -0.01124 -0.02599 -1.48651 D18 2.68913 -0.00022 -0.01323 -0.01007 -0.02329 2.66584 D19 0.55662 -0.00043 -0.00662 -0.02049 -0.02712 0.52951 D20 1.64029 -0.00015 -0.00964 -0.00844 -0.01808 1.62221 D21 -0.49324 -0.00017 -0.00812 -0.00728 -0.01539 -0.50863 D22 -2.62575 -0.00037 -0.00151 -0.01769 -0.01921 -2.64496 D23 0.00192 -0.00003 0.00345 -0.00147 0.00198 0.00391 D24 -3.13674 -0.00009 0.00443 -0.00452 -0.00009 -3.13683 D25 3.12049 0.00007 -0.00639 0.00189 -0.00452 3.11597 D26 -0.01817 0.00001 -0.00541 -0.00116 -0.00659 -0.02477 D27 2.73589 0.00003 0.00370 0.00711 0.01077 2.74666 D28 0.73935 0.00027 0.00814 0.01471 0.02276 0.76210 D29 -0.38252 -0.00007 0.01361 0.00368 0.01729 -0.36523 D30 -2.37907 0.00017 0.01805 0.01128 0.02928 -2.34978 D31 -0.01163 0.00001 -0.00110 -0.00018 -0.00130 -0.01293 D32 3.13452 -0.00001 -0.00008 -0.00076 -0.00085 3.13367 D33 3.12703 0.00007 -0.00209 0.00288 0.00077 3.12781 D34 -0.01001 0.00005 -0.00107 0.00230 0.00123 -0.00878 D35 0.14203 -0.00002 0.00236 0.00650 0.00885 0.15087 D36 2.11501 0.00028 0.00907 0.00734 0.01639 2.13140 D37 -1.99542 -0.00014 -0.00142 0.00129 -0.00013 -1.99555 D38 -0.02244 0.00015 0.00529 0.00214 0.00741 -0.01503 D39 -1.11903 -0.00015 -0.01421 -0.01324 -0.02737 -1.14640 D40 3.06238 -0.00018 -0.01128 -0.00889 -0.02021 3.04217 D41 1.05119 -0.00048 -0.02454 -0.00992 -0.03450 1.01669 D42 0.65140 0.00006 0.00807 0.00381 0.01178 0.66318 D43 -1.25677 -0.00013 0.00704 0.00474 0.01176 -1.24502 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.055759 0.001800 NO RMS Displacement 0.015377 0.001200 NO Predicted change in Energy=-1.445909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.823902 -2.122450 -0.046274 2 6 0 -3.433459 -2.219326 -0.076434 3 6 0 -2.636178 -1.060716 -0.022893 4 6 0 -3.256063 0.199910 0.045044 5 6 0 -4.656256 0.287315 0.069839 6 6 0 -5.438013 -0.866474 0.032322 7 1 0 -0.817343 -1.376603 1.051927 8 1 0 -5.435489 -3.022757 -0.081164 9 1 0 -2.963118 -3.199749 -0.133733 10 6 0 -1.156644 -1.215774 0.001423 11 6 0 -2.428654 1.453183 0.052721 12 1 0 -5.133989 1.264616 0.117956 13 1 0 -6.523351 -0.794003 0.059202 14 1 0 -2.997754 2.345124 -0.289003 15 16 0 -0.192222 0.182103 -0.689625 16 8 0 -1.390540 1.348541 -0.925429 17 8 0 0.671353 0.593986 0.422539 18 1 0 -1.984709 1.662230 1.047717 19 1 0 -0.842448 -2.126567 -0.544166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 C 2.431863 1.407444 0.000000 4 C 2.803535 2.428771 1.406433 0.000000 5 C 2.418378 2.792826 2.430330 1.403137 0.000000 6 C 1.400280 2.420800 2.809102 2.428629 1.394195 7 H 4.220764 2.971102 2.136162 3.073527 4.297718 8 H 1.088949 2.157232 3.418938 3.892481 3.403907 9 H 2.151915 1.088913 2.166711 3.416937 3.881723 10 C 3.777977 2.489390 1.487836 2.532514 3.809362 11 C 4.304899 3.809677 2.523583 1.501785 2.514309 12 H 3.405193 3.881680 3.415562 2.159981 1.088880 13 H 2.159635 3.405492 3.897177 3.415148 2.157639 14 H 4.832489 4.590123 3.435302 2.186379 2.667204 15 S 5.213187 4.080255 2.821711 3.150743 4.529399 16 O 4.960711 4.198093 2.858445 2.396111 3.575145 17 O 6.147897 5.001318 3.725079 3.965148 5.348071 18 H 4.856092 4.292909 2.997508 2.181759 3.159715 19 H 4.012466 2.634524 2.150635 3.403705 4.555103 6 7 8 9 10 6 C 0.000000 7 H 4.759246 0.000000 8 H 2.159269 5.031997 0.000000 9 H 3.405415 3.055160 2.479255 0.000000 10 C 4.295705 1.115595 4.645484 2.686591 0.000000 11 C 3.799666 3.406233 5.393794 4.687237 2.957021 12 H 2.154369 5.146044 4.302571 4.970571 4.688836 13 H 1.088087 5.820950 2.484047 4.301174 5.383565 14 H 4.046292 4.517027 5.899144 5.547155 4.019207 15 S 5.398059 2.419369 6.175209 4.407244 1.833499 16 O 4.712283 3.415392 6.015201 4.877164 2.736690 17 O 6.293613 2.548640 7.115340 5.283110 2.606558 18 H 4.398940 3.255344 5.927171 5.098230 3.172275 19 H 4.799936 1.763686 4.702505 2.411932 1.107217 11 12 13 14 15 11 C 0.000000 12 H 2.712683 0.000000 13 H 4.670806 2.484289 0.000000 14 H 1.111849 2.428295 4.733414 0.000000 15 S 2.677378 5.122995 6.449552 3.565132 0.000000 16 O 1.430177 3.887043 5.648517 1.995332 1.688831 17 O 3.238060 5.851881 7.336368 4.127362 1.467078 18 H 1.109417 3.307645 5.254476 1.810918 2.902093 19 H 3.960674 5.509614 5.866212 4.970561 2.402896 16 17 18 19 16 O 0.000000 17 O 2.576388 0.000000 18 H 2.084404 2.930300 0.000000 19 H 3.538664 3.259988 4.265423 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 -3.023612 -0.902102 -0.093696 2 6 0 -1.753187 -1.475245 -0.059732 3 6 0 -0.609360 -0.667118 0.079881 4 6 0 -0.758262 0.728587 0.168701 5 6 0 -2.040769 1.296350 0.128520 6 6 0 -3.169353 0.487010 0.005853 7 1 0 0.920249 -1.617844 1.228620 8 1 0 -3.905393 -1.532967 -0.195094 9 1 0 -1.648128 -2.556542 -0.133837 10 6 0 0.721119 -1.326907 0.170200 11 6 0 0.449246 1.615969 0.267872 12 1 0 -2.153278 2.377482 0.192974 13 1 0 -4.162298 0.931366 -0.017456 14 1 0 0.245066 2.657090 -0.064671 15 16 0 2.148834 -0.336713 -0.415347 16 8 0 1.443925 1.178055 -0.661781 17 8 0 3.033156 -0.274146 0.753575 18 1 0 0.877531 1.636621 1.291078 19 1 0 0.733317 -2.278323 -0.396007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4030338 0.6882982 0.5674655 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 341.1008591220 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000583 0.000129 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) = -0.785709085882E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.000123486 0.000356557 0.000117547 2 6 -0.000409151 -0.000214728 -0.000112586 3 6 0.001988600 0.000285052 0.000035144 4 6 -0.000379659 -0.001259194 -0.000079521 5 6 0.000612876 0.000466840 0.000123125 6 6 -0.000237506 -0.000542342 -0.000068070 7 1 -0.000838075 -0.000070058 -0.000307779 8 1 0.000182095 -0.000199232 -0.000073461 9 1 -0.000047919 0.000215810 -0.000010559 10 6 -0.000558417 -0.000694912 0.001690608 11 6 -0.000749799 0.001086893 0.000071452 12 1 -0.000431535 0.000297418 0.000056516 13 1 -0.000169663 0.000256066 0.000008108 14 1 0.000884443 -0.000515828 0.000726913 15 16 -0.002237380 0.003380847 -0.001591826 16 8 0.003399694 -0.002638709 0.000738272 17 8 -0.000859808 -0.000231326 -0.000627991 18 1 -0.000541483 -0.000037552 -0.000604221 19 1 0.000516172 0.000058399 -0.000091669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399694 RMS 0.000987286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004017372 RMS 0.000537414 Search for a local minimum. Step number 27 out of a maximum of 109 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 26 27 DE= -1.67D-04 DEPred=-1.45D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.0452D+00 3.0550D-01 Trust test= 1.16D+00 RLast= 1.02D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00605 0.01648 0.01872 0.01891 0.02015 Eigenvalues --- 0.02049 0.02125 0.02155 0.02199 0.02295 Eigenvalues --- 0.02776 0.03221 0.03901 0.04350 0.05747 Eigenvalues --- 0.06885 0.08248 0.08904 0.09803 0.12689 Eigenvalues --- 0.15220 0.15971 0.16001 0.16015 0.16343 Eigenvalues --- 0.19582 0.21428 0.21975 0.22684 0.23656 Eigenvalues --- 0.24898 0.28260 0.29290 0.30329 0.33200 Eigenvalues --- 0.33668 0.33684 0.33703 0.34338 0.34752 Eigenvalues --- 0.38649 0.39188 0.41051 0.42249 0.42799 Eigenvalues --- 0.44982 0.45469 0.48712 0.51305 0.72298 Eigenvalues --- 0.78173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-4.52746967D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17987 -0.17987 Iteration 1 RMS(Cart)= 0.00615861 RMS(Int)= 0.00002638 Iteration 2 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00015 0.00041 0.00095 0.00136 2.63590 R2 2.64615 0.00003 -0.00054 -0.00015 -0.00069 2.64546 R3 2.05782 0.00006 -0.00010 -0.00002 -0.00012 2.05769 R4 2.65968 0.00026 -0.00002 -0.00005 -0.00007 2.65961 R5 2.05775 -0.00021 -0.00008 -0.00034 -0.00043 2.05732 R6 2.65777 -0.00011 0.00047 0.00014 0.00060 2.65838 R7 2.81160 -0.00094 -0.00044 -0.00310 -0.00355 2.80806 R8 2.65155 0.00006 -0.00072 0.00038 -0.00035 2.65120 R9 2.83796 0.00030 0.00006 0.00046 0.00052 2.83848 R10 2.63465 0.00030 0.00023 0.00090 0.00113 2.63578 R11 2.05768 0.00046 0.00021 0.00114 0.00134 2.05903 R12 2.05619 0.00019 0.00020 0.00053 0.00073 2.05691 R13 2.10817 -0.00053 -0.00028 -0.00422 -0.00449 2.10368 R14 3.46481 0.00091 0.00119 0.00369 0.00488 3.46969 R15 2.09234 0.00014 0.00145 -0.00156 -0.00011 2.09223 R16 2.10109 -0.00109 -0.00091 -0.00305 -0.00397 2.09712 R17 2.70264 0.00049 0.00225 0.00458 0.00683 2.70948 R18 2.09649 -0.00077 -0.00091 -0.00364 -0.00455 2.09194 R19 3.19143 -0.00402 -0.00163 -0.00764 -0.00926 3.18216 R20 2.77238 -0.00105 -0.00036 -0.00260 -0.00296 2.76941 A1 2.09548 0.00015 -0.00009 0.00025 0.00016 2.09565 A2 2.09670 -0.00035 -0.00008 -0.00167 -0.00175 2.09495 A3 2.09100 0.00020 0.00017 0.00142 0.00159 2.09258 A4 2.10243 0.00021 -0.00004 0.00075 0.00070 2.10314 A5 2.08805 -0.00006 -0.00049 -0.00064 -0.00113 2.08692 A6 2.09267 -0.00016 0.00053 -0.00011 0.00043 2.09310 A7 2.08291 -0.00057 0.00000 -0.00139 -0.00139 2.08152 A8 2.06934 0.00052 0.00059 0.00099 0.00159 2.07093 A9 2.13047 0.00005 -0.00054 0.00044 -0.00013 2.13034 A10 2.09037 0.00058 -0.00018 0.00124 0.00106 2.09144 A11 2.10067 -0.00023 -0.00042 0.00020 -0.00025 2.10042 A12 2.09176 -0.00035 0.00057 -0.00147 -0.00088 2.09088 A13 2.10310 -0.00016 0.00026 -0.00026 0.00000 2.10310 A14 2.08806 0.00034 -0.00010 0.00155 0.00146 2.08952 A15 2.09202 -0.00018 -0.00017 -0.00130 -0.00146 2.09056 A16 2.09195 -0.00023 0.00004 -0.00060 -0.00056 2.09139 A17 2.09276 0.00036 0.00012 0.00168 0.00180 2.09456 A18 2.09847 -0.00014 -0.00017 -0.00108 -0.00125 2.09722 A19 1.91013 -0.00036 0.00252 -0.00100 0.00153 1.91166 A20 2.02356 -0.00063 -0.00079 -0.00266 -0.00348 2.02008 A21 1.93892 0.00078 -0.00232 0.00381 0.00151 1.94043 A22 1.88057 0.00083 -0.00146 0.00363 0.00218 1.88275 A23 1.83290 -0.00019 -0.00033 0.00862 0.00828 1.84118 A24 1.96697 0.00047 0.00016 0.00457 0.00473 1.97170 A25 1.91278 -0.00011 -0.00237 -0.00111 -0.00351 1.90928 A26 1.79263 -0.00005 -0.00064 -0.00118 -0.00181 1.79083 A27 1.90637 -0.00041 0.00268 0.00355 0.00623 1.91260 A28 1.91423 0.00025 -0.00042 -0.00117 -0.00157 1.91266 A29 1.77826 0.00065 -0.00020 0.00131 0.00108 1.77934 A30 1.81105 -0.00048 -0.00036 -0.00192 -0.00228 1.80877 A31 1.90669 -0.00066 0.00143 -0.00149 -0.00005 1.90663 A32 2.06018 0.00027 -0.00144 0.00301 0.00154 2.06172 A33 3.96248 0.00015 -0.00310 0.00115 -0.00197 3.96051 A34 3.87334 0.00007 0.00285 0.00813 0.01097 3.88431 A35 2.13633 -0.00035 0.00069 -0.01417 -0.01348 2.12285 A36 2.19539 -0.00015 0.00277 0.00025 0.00303 2.19842 D1 0.00453 -0.00001 0.00019 -0.00024 -0.00006 0.00448 D2 3.13749 0.00000 -0.00022 -0.00036 -0.00058 3.13691 D3 -3.13433 -0.00003 0.00045 -0.00097 -0.00051 -3.13484 D4 -0.00137 -0.00002 0.00005 -0.00109 -0.00104 -0.00241 D5 0.00870 0.00001 -0.00004 0.00045 0.00041 0.00911 D6 -3.13788 0.00001 -0.00012 -0.00011 -0.00024 -3.13812 D7 -3.13562 0.00003 -0.00031 0.00117 0.00086 -3.13475 D8 0.00099 0.00003 -0.00039 0.00060 0.00022 0.00120 D9 -0.01346 -0.00002 -0.00006 -0.00165 -0.00171 -0.01518 D10 3.09617 -0.00002 0.00131 -0.00049 0.00082 3.09699 D11 3.13679 -0.00003 0.00035 -0.00153 -0.00118 3.13561 D12 -0.03676 -0.00003 0.00172 -0.00037 0.00135 -0.03541 D13 0.00922 0.00006 -0.00021 0.00334 0.00313 0.01236 D14 -3.10269 0.00001 0.00096 0.00460 0.00555 -3.09714 D15 -3.09925 0.00005 -0.00165 0.00213 0.00048 -3.09877 D16 0.07203 0.00000 -0.00049 0.00339 0.00290 0.07492 D17 -1.48651 0.00005 -0.00467 -0.00749 -0.01217 -1.49868 D18 2.66584 -0.00031 -0.00419 -0.00958 -0.01377 2.65207 D19 0.52951 0.00005 -0.00488 0.00459 -0.00028 0.52922 D20 1.62221 0.00004 -0.00325 -0.00633 -0.00959 1.61262 D21 -0.50863 -0.00031 -0.00277 -0.00843 -0.01118 -0.51981 D22 -2.64496 0.00004 -0.00346 0.00575 0.00230 -2.64266 D23 0.00391 -0.00007 0.00036 -0.00318 -0.00283 0.00108 D24 -3.13683 -0.00005 -0.00002 -0.00140 -0.00141 -3.13824 D25 3.11597 -0.00002 -0.00081 -0.00440 -0.00522 3.11075 D26 -0.02477 0.00000 -0.00119 -0.00262 -0.00381 -0.02857 D27 2.74666 0.00012 0.00194 -0.00141 0.00052 2.74718 D28 0.76210 -0.00002 0.00409 -0.00190 0.00218 0.76429 D29 -0.36523 0.00006 0.00311 -0.00020 0.00290 -0.36232 D30 -2.34978 -0.00008 0.00527 -0.00069 0.00457 -2.34522 D31 -0.01293 0.00003 -0.00023 0.00127 0.00104 -0.01189 D32 3.13367 0.00003 -0.00015 0.00183 0.00168 3.13534 D33 3.12781 0.00001 0.00014 -0.00051 -0.00038 3.12743 D34 -0.00878 0.00001 0.00022 0.00004 0.00026 -0.00852 D35 0.15087 0.00048 0.00159 0.00927 0.01086 0.16174 D36 2.13140 -0.00016 0.00295 0.00748 0.01042 2.14182 D37 -1.99555 0.00074 -0.00002 0.00958 0.00957 -1.98598 D38 -0.01503 0.00010 0.00133 0.00779 0.00913 -0.00590 D39 -1.14640 0.00006 -0.00492 0.00435 -0.00056 -1.14696 D40 3.04217 -0.00041 -0.00364 0.00020 -0.00344 3.03873 D41 1.01669 -0.00003 -0.00621 -0.00276 -0.00898 1.00771 D42 0.66318 -0.00034 0.00212 -0.00735 -0.00525 0.65793 D43 -1.24502 0.00013 0.00211 -0.00528 -0.00317 -1.24819 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.030975 0.001800 NO RMS Displacement 0.006163 0.001200 NO Predicted change in Energy=-5.009073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.824606 -2.122200 -0.050096 2 6 0 -3.433375 -2.219242 -0.076265 3 6 0 -2.635315 -1.061476 -0.017341 4 6 0 -3.256255 0.199029 0.049844 5 6 0 -4.656266 0.287017 0.072356 6 6 0 -5.438835 -0.866775 0.029907 7 1 0 -0.818501 -1.366100 1.059558 8 1 0 -5.434596 -3.023314 -0.089744 9 1 0 -2.964193 -3.199934 -0.134159 10 6 0 -1.157588 -1.215252 0.010026 11 6 0 -2.429322 1.452954 0.056051 12 1 0 -5.135379 1.264394 0.121248 13 1 0 -6.524506 -0.792407 0.053533 14 1 0 -2.993844 2.345711 -0.284311 15 16 0 -0.197329 0.180736 -0.697304 16 8 0 -1.392445 1.344340 -0.928252 17 8 0 0.673491 0.595210 0.406147 18 1 0 -1.980108 1.653816 1.047678 19 1 0 -0.839807 -2.123919 -0.536909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394857 0.000000 3 C 2.432941 1.407407 0.000000 4 C 2.803179 2.428026 1.406752 0.000000 5 C 2.418194 2.792649 2.431197 1.402953 0.000000 6 C 1.399918 2.421221 2.810669 2.428989 1.394795 7 H 4.225150 2.975821 2.133851 3.067865 4.293693 8 H 1.088883 2.156757 3.419068 3.892062 3.404463 9 H 2.151677 1.088687 2.166752 3.416447 3.881313 10 C 3.777987 2.488905 1.485959 2.531043 3.808076 11 C 4.304692 3.809285 2.523920 1.502060 2.513752 12 H 3.405137 3.882209 3.417484 2.161298 1.089589 13 H 2.160729 3.407022 3.899132 3.415322 2.157738 14 H 4.834126 4.590781 3.436385 2.188325 2.670034 15 S 5.209039 4.076467 2.819436 3.148904 4.526124 16 O 4.956590 4.194091 2.856998 2.396289 3.573748 17 O 6.149922 5.002021 3.724533 3.965705 5.349085 18 H 4.853305 4.286701 2.989376 2.177298 3.159305 19 H 4.014425 2.635882 2.150020 3.402879 4.555126 6 7 8 9 10 6 C 0.000000 7 H 4.759936 0.000000 8 H 2.159860 5.037419 0.000000 9 H 3.405055 3.064621 2.477107 0.000000 10 C 4.295451 1.113217 4.644549 2.687671 0.000000 11 C 3.799867 3.398357 5.393505 4.687391 2.956137 12 H 2.154602 5.141532 4.303311 4.970866 4.688692 13 H 1.088472 5.822345 2.487042 4.302005 5.383725 14 H 4.049294 4.507287 5.900980 5.547757 4.017328 15 S 5.394396 2.421801 6.169606 4.404725 1.836082 16 O 4.709604 3.409880 6.009866 4.873541 2.736244 17 O 6.295990 2.549455 7.116766 5.284676 2.605290 18 H 4.399094 3.235639 5.924758 5.091567 3.159875 19 H 4.801328 1.767329 4.703292 2.415167 1.107158 11 12 13 14 15 11 C 0.000000 12 H 2.713402 0.000000 13 H 4.670352 2.482879 0.000000 14 H 1.109751 2.433085 4.735769 0.000000 15 S 2.677289 5.121395 6.445459 3.560643 0.000000 16 O 1.433793 3.888110 5.645144 1.995465 1.683928 17 O 3.238170 5.854225 7.339004 4.121933 1.465510 18 H 1.107007 3.311443 5.255843 1.811235 2.897107 19 H 3.958810 5.510515 5.868335 4.968025 2.397903 16 17 18 19 16 O 0.000000 17 O 2.570974 0.000000 18 H 2.084568 2.928105 0.000000 19 H 3.533748 3.251628 4.252350 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 -3.022756 -0.901647 -0.099186 2 6 0 -1.751906 -1.475199 -0.059142 3 6 0 -0.608210 -0.668085 0.086877 4 6 0 -0.758301 0.727933 0.173813 5 6 0 -2.040276 1.296121 0.129311 6 6 0 -3.169104 0.487014 0.000674 7 1 0 0.921787 -1.606778 1.240691 8 1 0 -3.902853 -1.533843 -0.206072 9 1 0 -1.647822 -2.556374 -0.133093 10 6 0 0.720752 -1.325968 0.182398 11 6 0 0.448888 1.616259 0.272584 12 1 0 -2.154253 2.377821 0.193643 13 1 0 -4.161501 0.933254 -0.027432 14 1 0 0.249574 2.656308 -0.059260 15 16 0 2.145637 -0.336041 -0.418387 16 8 0 1.442687 1.174659 -0.661822 17 8 0 3.036600 -0.272594 0.743458 18 1 0 0.878110 1.628145 1.292922 19 1 0 0.737942 -2.276961 -0.384273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059693 0.6886315 0.5678557 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 341.1628986306 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000203 -0.000121 -0.000052 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) = -0.786306369424E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000400014 0.000285129 0.000078663 2 6 -0.000837421 -0.000089172 0.000039083 3 6 0.000514554 0.000222554 -0.000130335 4 6 -0.000741798 -0.000701060 -0.000342423 5 6 0.000258174 0.000324630 0.000005680 6 6 -0.000128979 -0.000145892 -0.000011412 7 1 -0.000349193 -0.000361423 0.000380728 8 1 0.000056897 -0.000142746 -0.000054291 9 1 0.000062237 0.000146463 -0.000019517 10 6 0.000271671 0.000004352 -0.000088991 11 6 0.000676593 -0.000571576 -0.001435306 12 1 -0.000134132 0.000008697 0.000041349 13 1 0.000051988 0.000105693 0.000027689 14 1 0.000343684 -0.000036556 0.000665543 15 16 -0.002169209 0.002027400 -0.001787289 16 8 0.001125796 -0.001490650 0.001446077 17 8 0.000275370 0.000184869 0.000411326 18 1 -0.000079706 0.000666599 0.000310910 19 1 0.000403462 -0.000437312 0.000462515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169209 RMS 0.000670388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452137 RMS 0.000363381 Search for a local minimum. Step number 28 out of a maximum of 109 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 26 27 28 DE= -5.97D-05 DEPred=-5.01D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 4.0452D+00 1.3411D-01 Trust test= 1.19D+00 RLast= 4.47D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00582 0.01570 0.01871 0.01898 0.02015 Eigenvalues --- 0.02048 0.02124 0.02154 0.02198 0.02294 Eigenvalues --- 0.02469 0.03439 0.03939 0.04619 0.06061 Eigenvalues --- 0.06829 0.08200 0.08916 0.09973 0.12663 Eigenvalues --- 0.15353 0.15879 0.16001 0.16012 0.16181 Eigenvalues --- 0.19570 0.20874 0.21966 0.22702 0.23577 Eigenvalues --- 0.23990 0.28402 0.29833 0.31645 0.33036 Eigenvalues --- 0.33569 0.33684 0.33698 0.33831 0.34642 Eigenvalues --- 0.38587 0.40382 0.40705 0.42723 0.42820 Eigenvalues --- 0.44886 0.46764 0.48907 0.51251 0.62918 Eigenvalues --- 0.79248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-2.18805789D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16779 -0.04243 -0.12537 Iteration 1 RMS(Cart)= 0.00529866 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 -0.00033 0.00051 -0.00033 0.00018 2.63608 R2 2.64546 0.00000 -0.00049 -0.00012 -0.00060 2.64486 R3 2.05769 0.00009 -0.00009 0.00022 0.00013 2.05782 R4 2.65961 0.00014 -0.00003 -0.00016 -0.00019 2.65942 R5 2.05732 -0.00010 -0.00013 -0.00030 -0.00042 2.05690 R6 2.65838 -0.00008 0.00043 -0.00024 0.00018 2.65855 R7 2.80806 0.00026 -0.00090 -0.00016 -0.00106 2.80699 R8 2.65120 -0.00015 -0.00056 -0.00021 -0.00077 2.65042 R9 2.83848 0.00022 0.00013 0.00000 0.00014 2.83862 R10 2.63578 -0.00004 0.00035 0.00015 0.00051 2.63629 R11 2.05903 0.00007 0.00037 0.00026 0.00063 2.05966 R12 2.05691 -0.00004 0.00026 -0.00008 0.00018 2.05709 R13 2.10368 0.00030 -0.00095 0.00120 0.00026 2.10393 R14 3.46969 0.00071 0.00165 0.00073 0.00238 3.47207 R15 2.09223 0.00025 0.00099 0.00160 0.00259 2.09481 R16 2.09712 -0.00041 -0.00130 -0.00112 -0.00242 2.09471 R17 2.70948 -0.00096 0.00271 -0.00053 0.00218 2.71166 R18 2.09194 0.00037 -0.00140 0.00080 -0.00060 2.09134 R19 3.18216 -0.00245 -0.00269 -0.00468 -0.00737 3.17479 R20 2.76941 0.00053 -0.00075 0.00053 -0.00022 2.76919 A1 2.09565 0.00015 -0.00003 0.00050 0.00047 2.09611 A2 2.09495 -0.00021 -0.00035 -0.00113 -0.00148 2.09348 A3 2.09258 0.00006 0.00038 0.00063 0.00101 2.09359 A4 2.10314 0.00013 0.00009 0.00061 0.00069 2.10382 A5 2.08692 0.00006 -0.00053 0.00037 -0.00016 2.08675 A6 2.09310 -0.00019 0.00044 -0.00097 -0.00053 2.09257 A7 2.08152 -0.00042 -0.00023 -0.00157 -0.00180 2.07972 A8 2.07093 0.00044 0.00068 0.00098 0.00168 2.07261 A9 2.13034 -0.00002 -0.00040 0.00054 0.00011 2.13046 A10 2.09144 0.00041 0.00006 0.00164 0.00169 2.09313 A11 2.10042 -0.00021 -0.00034 -0.00102 -0.00138 2.09904 A12 2.09088 -0.00020 0.00025 -0.00055 -0.00028 2.09060 A13 2.10310 -0.00016 0.00018 -0.00063 -0.00045 2.10264 A14 2.08952 0.00020 0.00018 0.00113 0.00131 2.09083 A15 2.09056 -0.00004 -0.00036 -0.00049 -0.00085 2.08971 A16 2.09139 -0.00011 -0.00006 -0.00054 -0.00060 2.09079 A17 2.09456 0.00017 0.00039 0.00101 0.00140 2.09596 A18 2.09722 -0.00006 -0.00033 -0.00047 -0.00080 2.09642 A19 1.91166 -0.00014 0.00201 0.00042 0.00244 1.91410 A20 2.02008 -0.00068 -0.00113 -0.00250 -0.00366 2.01642 A21 1.94043 0.00062 -0.00136 0.00007 -0.00128 1.93915 A22 1.88275 0.00060 -0.00065 0.00152 0.00088 1.88364 A23 1.84118 -0.00055 0.00116 -0.00286 -0.00169 1.83948 A24 1.97170 0.00017 0.00091 0.00207 0.00298 1.97468 A25 1.90928 0.00001 -0.00224 -0.00083 -0.00309 1.90618 A26 1.79083 -0.00005 -0.00075 0.00130 0.00057 1.79140 A27 1.91260 -0.00060 0.00292 -0.00513 -0.00221 1.91039 A28 1.91266 0.00013 -0.00056 0.00107 0.00052 1.91317 A29 1.77934 0.00035 0.00004 0.00085 0.00086 1.78019 A30 1.80877 -0.00013 -0.00063 -0.00110 -0.00174 1.80703 A31 1.90663 -0.00042 0.00099 -0.00129 -0.00029 1.90634 A32 2.06172 0.00045 -0.00074 0.00202 0.00125 2.06297 A33 3.96051 -0.00006 -0.00249 -0.00244 -0.00494 3.95556 A34 3.88431 -0.00042 0.00382 -0.00306 0.00076 3.88507 A35 2.12285 0.00019 -0.00178 0.00266 0.00088 2.12373 A36 2.19842 0.00007 0.00244 -0.00048 0.00197 2.20039 D1 0.00448 -0.00002 0.00012 -0.00053 -0.00041 0.00407 D2 3.13691 -0.00001 -0.00025 -0.00026 -0.00051 3.13640 D3 -3.13484 -0.00002 0.00023 -0.00087 -0.00064 -3.13548 D4 -0.00241 -0.00001 -0.00014 -0.00060 -0.00074 -0.00315 D5 0.00911 0.00001 0.00004 0.00040 0.00044 0.00955 D6 -3.13812 0.00003 -0.00012 0.00084 0.00071 -3.13741 D7 -3.13475 0.00002 -0.00007 0.00074 0.00067 -3.13408 D8 0.00120 0.00003 -0.00023 0.00118 0.00094 0.00215 D9 -0.01518 0.00000 -0.00033 -0.00006 -0.00039 -0.01556 D10 3.09699 -0.00006 0.00105 -0.00191 -0.00085 3.09614 D11 3.13561 -0.00001 0.00004 -0.00033 -0.00029 3.13532 D12 -0.03541 -0.00006 0.00142 -0.00218 -0.00075 -0.03616 D13 0.01236 0.00002 0.00038 0.00080 0.00118 0.01354 D14 -3.09714 -0.00007 0.00160 -0.00149 0.00011 -3.09703 D15 -3.09877 0.00008 -0.00107 0.00270 0.00163 -3.09713 D16 0.07492 -0.00002 0.00014 0.00042 0.00056 0.07549 D17 -1.49868 0.00016 -0.00530 -0.00274 -0.00804 -1.50673 D18 2.65207 -0.00003 -0.00523 -0.00328 -0.00850 2.64358 D19 0.52922 -0.00023 -0.00345 -0.00593 -0.00938 0.51984 D20 1.61262 0.00010 -0.00388 -0.00467 -0.00855 1.60407 D21 -0.51981 -0.00010 -0.00381 -0.00521 -0.00901 -0.52882 D22 -2.64266 -0.00029 -0.00202 -0.00787 -0.00989 -2.65255 D23 0.00108 -0.00003 -0.00023 -0.00095 -0.00118 -0.00009 D24 -3.13824 -0.00006 -0.00025 -0.00158 -0.00183 -3.14007 D25 3.11075 0.00007 -0.00144 0.00132 -0.00013 3.11062 D26 -0.02857 0.00004 -0.00147 0.00069 -0.00078 -0.02935 D27 2.74718 0.00014 0.00144 0.00376 0.00519 2.75237 D28 0.76429 0.00010 0.00322 0.00149 0.00470 0.76899 D29 -0.36232 0.00003 0.00265 0.00143 0.00408 -0.35824 D30 -2.34522 -0.00001 0.00444 -0.00083 0.00360 -2.34162 D31 -0.01189 0.00001 0.00001 0.00035 0.00036 -0.01153 D32 3.13534 0.00000 0.00017 -0.00009 0.00008 3.13542 D33 3.12743 0.00004 0.00003 0.00098 0.00101 3.12844 D34 -0.00852 0.00002 0.00020 0.00053 0.00073 -0.00779 D35 0.16174 0.00039 0.00293 0.00695 0.00988 0.17162 D36 2.14182 0.00003 0.00380 0.00549 0.00928 2.15110 D37 -1.98598 0.00058 0.00159 0.00695 0.00854 -1.97744 D38 -0.00590 0.00021 0.00246 0.00549 0.00795 0.00205 D39 -1.14696 -0.00020 -0.00353 0.00093 -0.00258 -1.14955 D40 3.03873 -0.00037 -0.00311 -0.00178 -0.00490 3.03383 D41 1.00771 0.00028 -0.00583 0.00297 -0.00288 1.00483 D42 0.65793 -0.00014 0.00060 -0.00491 -0.00433 0.65360 D43 -1.24819 -0.00001 0.00094 -0.00361 -0.00267 -1.25086 Item Value Threshold Converged? Maximum Force 0.002452 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.025815 0.001800 NO RMS Displacement 0.005305 0.001200 NO Predicted change in Energy=-2.611888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.824834 -2.121620 -0.053113 2 6 0 -3.433483 -2.218846 -0.077249 3 6 0 -2.634610 -1.061880 -0.016111 4 6 0 -3.256921 0.198070 0.050748 5 6 0 -4.656480 0.286984 0.072196 6 6 0 -5.439447 -0.866780 0.027552 7 1 0 -0.817070 -1.357216 1.064908 8 1 0 -5.433604 -3.023531 -0.095180 9 1 0 -2.964608 -3.199433 -0.135207 10 6 0 -1.157384 -1.214411 0.014505 11 6 0 -2.429433 1.451703 0.059123 12 1 0 -5.136369 1.264276 0.122579 13 1 0 -6.525155 -0.791295 0.050313 14 1 0 -2.991130 2.346671 -0.275890 15 16 0 -0.202130 0.180610 -0.704678 16 8 0 -1.395372 1.341666 -0.929657 17 8 0 0.675509 0.596971 0.392487 18 1 0 -1.976961 1.649814 1.049467 19 1 0 -0.839298 -2.129166 -0.524827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394953 0.000000 3 C 2.433413 1.407305 0.000000 4 C 2.801803 2.426735 1.406846 0.000000 5 C 2.417730 2.792354 2.432116 1.402544 0.000000 6 C 1.399600 2.421355 2.811953 2.428551 1.395064 7 H 4.230421 2.982037 2.135247 3.065993 4.293011 8 H 1.088951 2.155997 3.418874 3.890753 3.404622 9 H 2.151479 1.088463 2.166152 3.415121 3.880792 10 C 3.778596 2.489565 1.485395 2.530706 3.808042 11 C 4.303392 3.807840 2.523065 1.502133 2.513261 12 H 3.404734 3.882254 3.418923 2.162008 1.089923 13 H 2.161377 3.407728 3.900508 3.414702 2.157570 14 H 4.835052 4.591197 3.436977 2.189480 2.671491 15 S 5.205209 4.073414 2.816889 3.146860 4.522840 16 O 4.952160 4.190196 2.854349 2.394654 3.570838 17 O 6.151672 5.003328 3.725000 3.967356 5.350587 18 H 4.852812 4.284563 2.986845 2.177912 3.161041 19 H 4.013361 2.634039 2.149659 3.404734 4.556873 6 7 8 9 10 6 C 0.000000 7 H 4.762668 0.000000 8 H 2.160249 5.043292 0.000000 9 H 3.404789 3.073428 2.475577 0.000000 10 C 4.296170 1.113353 4.644459 2.688640 0.000000 11 C 3.799545 3.391363 5.392270 4.685855 2.954363 12 H 2.154597 5.139703 4.303610 4.970684 4.689125 13 H 1.088567 5.825110 2.489083 4.302445 5.384540 14 H 4.051247 4.499229 5.902323 5.547951 4.016000 15 S 5.390981 2.423736 6.164927 4.402303 1.837340 16 O 4.706168 3.405390 6.004882 4.869828 2.735252 17 O 6.298288 2.549272 7.118084 5.285981 2.604510 18 H 4.400723 3.223014 5.924420 5.088624 3.153830 19 H 4.802094 1.767387 4.700227 2.411269 1.108527 11 12 13 14 15 11 C 0.000000 12 H 2.714159 0.000000 13 H 4.669695 2.481798 0.000000 14 H 1.108470 2.435654 4.737359 0.000000 15 S 2.675808 5.119121 6.441681 3.557274 0.000000 16 O 1.434948 3.886933 5.641323 1.995968 1.680028 17 O 3.237647 5.856285 7.341248 4.117332 1.465393 18 H 1.106689 3.315059 5.257698 1.808513 2.895793 19 H 3.961331 5.513565 5.869382 4.972470 2.402789 16 17 18 19 16 O 0.000000 17 O 2.567330 0.000000 18 H 2.085697 2.928430 0.000000 19 H 3.538329 3.250834 4.248926 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 -3.021727 -0.901147 -0.102158 2 6 0 -1.751020 -1.474980 -0.058407 3 6 0 -0.607085 -0.668884 0.090351 4 6 0 -0.758654 0.727169 0.175676 5 6 0 -2.039750 1.296111 0.128484 6 6 0 -3.168713 0.487166 -0.002866 7 1 0 0.925366 -1.598404 1.250896 8 1 0 -3.900728 -1.534508 -0.211820 9 1 0 -1.647158 -2.556007 -0.131521 10 6 0 0.721511 -1.325476 0.190940 11 6 0 0.448760 1.615006 0.277150 12 1 0 -2.154591 2.378025 0.193339 13 1 0 -4.160656 0.934506 -0.033103 14 1 0 0.252895 2.655800 -0.050099 15 16 0 2.142749 -0.334995 -0.421309 16 8 0 1.440609 1.172394 -0.660617 17 8 0 3.040000 -0.271191 0.735518 18 1 0 0.879159 1.623953 1.296677 19 1 0 0.736925 -2.282858 -0.367643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4087123 0.6889747 0.5682107 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 341.2123956970 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 -0.000144 -0.000064 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786659768549E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.000406549 0.000040348 0.000025663 2 6 -0.000683499 -0.000108422 0.000019726 3 6 -0.000010433 0.000134503 0.000032677 4 6 -0.000501448 -0.000098216 -0.000110609 5 6 -0.000103676 0.000243741 0.000003398 6 6 -0.000131937 0.000095481 0.000010658 7 1 -0.000447445 -0.000222171 0.000213373 8 1 -0.000035020 -0.000074401 -0.000026108 9 1 0.000092691 0.000003578 -0.000026119 10 6 0.000526959 -0.000465288 -0.000524341 11 6 0.001123393 -0.000987635 -0.001645465 12 1 0.000041831 -0.000108875 -0.000009917 13 1 0.000110965 -0.000003445 0.000014412 14 1 -0.000038869 0.000248214 0.000378644 15 16 -0.001369868 0.000715525 -0.001567125 16 8 -0.000035739 -0.000498470 0.001519521 17 8 0.000544056 0.000204291 0.000576643 18 1 0.000074084 0.000561084 0.000411209 19 1 0.000437405 0.000320155 0.000703760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645465 RMS 0.000540415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276344 RMS 0.000277315 Search for a local minimum. Step number 29 out of a maximum of 109 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 26 27 28 29 DE= -3.53D-05 DEPred=-2.61D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 4.0452D+00 1.0138D-01 Trust test= 1.35D+00 RLast= 3.38D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00557 0.01309 0.01872 0.01885 0.01993 Eigenvalues --- 0.02033 0.02073 0.02125 0.02154 0.02204 Eigenvalues --- 0.02296 0.03440 0.03827 0.04448 0.06029 Eigenvalues --- 0.06832 0.08300 0.09010 0.10064 0.12298 Eigenvalues --- 0.15110 0.16001 0.16005 0.16073 0.16281 Eigenvalues --- 0.19566 0.20602 0.21959 0.22692 0.23148 Eigenvalues --- 0.23970 0.28421 0.30903 0.31650 0.33294 Eigenvalues --- 0.33635 0.33684 0.33696 0.34465 0.36972 Eigenvalues --- 0.38525 0.39647 0.40758 0.42786 0.43771 Eigenvalues --- 0.44759 0.48368 0.50118 0.52315 0.53491 Eigenvalues --- 0.80187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-1.54938120D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26681 -1.25004 -0.24243 0.22566 Iteration 1 RMS(Cart)= 0.00830850 RMS(Int)= 0.00004442 Iteration 2 RMS(Cart)= 0.00005620 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63608 -0.00027 -0.00026 0.00007 -0.00018 2.63590 R2 2.64486 0.00012 -0.00010 -0.00008 -0.00018 2.64468 R3 2.05782 0.00008 0.00029 0.00013 0.00042 2.05824 R4 2.65942 0.00022 -0.00022 0.00072 0.00051 2.65993 R5 2.05690 0.00004 -0.00044 0.00026 -0.00019 2.05671 R6 2.65855 0.00008 -0.00035 0.00048 0.00013 2.65868 R7 2.80699 0.00052 -0.00086 0.00038 -0.00048 2.80651 R8 2.65042 -0.00001 -0.00008 -0.00072 -0.00080 2.64962 R9 2.83862 0.00014 0.00010 0.00014 0.00025 2.83887 R10 2.63629 -0.00005 0.00037 0.00026 0.00063 2.63692 R11 2.05966 -0.00012 0.00056 -0.00037 0.00020 2.05985 R12 2.05709 -0.00011 -0.00001 -0.00014 -0.00015 2.05694 R13 2.10393 0.00009 0.00060 -0.00038 0.00022 2.10415 R14 3.47207 0.00037 0.00160 0.00076 0.00233 3.47440 R15 2.09481 -0.00048 0.00146 -0.00129 0.00017 2.09498 R16 2.09471 0.00011 -0.00199 -0.00022 -0.00220 2.09250 R17 2.71166 -0.00128 0.00006 -0.00105 -0.00097 2.71069 R18 2.09134 0.00050 0.00030 0.00009 0.00039 2.09173 R19 3.17479 -0.00110 -0.00744 -0.00191 -0.00936 3.16544 R20 2.76919 0.00082 0.00012 0.00040 0.00052 2.76971 A1 2.09611 0.00009 0.00070 0.00008 0.00079 2.09690 A2 2.09348 -0.00006 -0.00180 0.00021 -0.00159 2.09188 A3 2.09359 -0.00003 0.00110 -0.00029 0.00081 2.09440 A4 2.10382 0.00003 0.00094 -0.00045 0.00048 2.10431 A5 2.08675 0.00007 0.00039 0.00007 0.00046 2.08721 A6 2.09257 -0.00010 -0.00133 0.00039 -0.00094 2.09163 A7 2.07972 -0.00019 -0.00231 0.00009 -0.00221 2.07751 A8 2.07261 0.00031 0.00142 0.00145 0.00288 2.07549 A9 2.13046 -0.00012 0.00082 -0.00153 -0.00072 2.12974 A10 2.09313 0.00018 0.00238 0.00014 0.00252 2.09566 A11 2.09904 -0.00017 -0.00123 -0.00145 -0.00268 2.09636 A12 2.09060 -0.00001 -0.00109 0.00129 0.00021 2.09081 A13 2.10264 -0.00011 -0.00090 -0.00018 -0.00109 2.10156 A14 2.09083 0.00007 0.00180 -0.00023 0.00158 2.09241 A15 2.08971 0.00005 -0.00090 0.00041 -0.00049 2.08922 A16 2.09079 0.00000 -0.00082 0.00032 -0.00051 2.09029 A17 2.09596 0.00001 0.00165 -0.00037 0.00128 2.09724 A18 2.09642 -0.00001 -0.00082 0.00005 -0.00077 2.09564 A19 1.91410 -0.00022 -0.00004 -0.00104 -0.00107 1.91303 A20 2.01642 -0.00038 -0.00371 -0.00105 -0.00479 2.01163 A21 1.93915 0.00074 0.00131 0.00265 0.00396 1.94311 A22 1.88364 0.00048 0.00298 0.00082 0.00378 1.88742 A23 1.83948 -0.00047 -0.00160 -0.00038 -0.00200 1.83748 A24 1.97468 0.00001 0.00365 -0.00042 0.00323 1.97791 A25 1.90618 0.00013 -0.00100 -0.00168 -0.00268 1.90350 A26 1.79140 -0.00004 0.00149 -0.00050 0.00098 1.79238 A27 1.91039 -0.00039 -0.00607 0.00045 -0.00561 1.90478 A28 1.91317 0.00000 0.00115 0.00105 0.00220 1.91538 A29 1.78019 0.00009 0.00135 -0.00055 0.00075 1.78094 A30 1.80703 -0.00005 -0.00179 -0.00053 -0.00231 1.80471 A31 1.90634 -0.00026 -0.00217 0.00157 -0.00059 1.90574 A32 2.06297 0.00041 0.00342 -0.00064 0.00280 2.06577 A33 3.95556 0.00036 -0.00240 0.00159 -0.00083 3.95474 A34 3.88507 -0.00038 -0.00242 0.00003 -0.00238 3.88269 A35 2.12373 0.00009 0.00003 0.00003 0.00007 2.12380 A36 2.20039 0.00006 -0.00093 0.00137 0.00043 2.20082 D1 0.00407 -0.00001 -0.00075 0.00006 -0.00069 0.00338 D2 3.13640 -0.00001 -0.00038 0.00007 -0.00031 3.13609 D3 -3.13548 -0.00001 -0.00139 0.00032 -0.00107 -3.13655 D4 -0.00315 -0.00001 -0.00102 0.00033 -0.00069 -0.00384 D5 0.00955 0.00001 0.00061 0.00021 0.00082 0.01037 D6 -3.13741 0.00001 0.00105 -0.00006 0.00099 -3.13642 D7 -3.13408 0.00001 0.00125 -0.00005 0.00120 -3.13289 D8 0.00215 0.00001 0.00168 -0.00032 0.00136 0.00351 D9 -0.01556 -0.00001 -0.00044 0.00006 -0.00039 -0.01595 D10 3.09614 -0.00005 -0.00271 0.00053 -0.00220 3.09394 D11 3.13532 -0.00001 -0.00082 0.00005 -0.00077 3.13455 D12 -0.03616 -0.00005 -0.00309 0.00051 -0.00258 -0.03874 D13 0.01354 0.00002 0.00180 -0.00045 0.00137 0.01491 D14 -3.09703 -0.00002 -0.00097 0.00025 -0.00069 -3.09772 D15 -3.09713 0.00006 0.00415 -0.00098 0.00318 -3.09396 D16 0.07549 0.00002 0.00137 -0.00028 0.00111 0.07659 D17 -1.50673 0.00015 -0.00453 -0.00745 -0.01196 -1.51869 D18 2.64358 -0.00004 -0.00574 -0.00695 -0.01266 2.63091 D19 0.51984 -0.00013 -0.00577 -0.00698 -0.01273 0.50711 D20 1.60407 0.00010 -0.00691 -0.00694 -0.01385 1.59022 D21 -0.52882 -0.00009 -0.00813 -0.00644 -0.01455 -0.54337 D22 -2.65255 -0.00018 -0.00816 -0.00647 -0.01462 -2.66717 D23 -0.00009 -0.00002 -0.00198 0.00072 -0.00128 -0.00137 D24 -3.14007 -0.00001 -0.00232 0.00068 -0.00164 3.14147 D25 3.11062 0.00002 0.00077 -0.00003 0.00073 3.11135 D26 -0.02935 0.00002 0.00044 -0.00007 0.00037 -0.02899 D27 2.75237 0.00011 0.00415 0.00397 0.00813 2.76050 D28 0.76899 0.00008 0.00086 0.00588 0.00676 0.77575 D29 -0.35824 0.00007 0.00132 0.00469 0.00603 -0.35221 D30 -2.34162 0.00004 -0.00197 0.00659 0.00466 -2.33696 D31 -0.01153 0.00000 0.00077 -0.00060 0.00017 -0.01137 D32 3.13542 0.00000 0.00032 -0.00033 -0.00001 3.13542 D33 3.12844 0.00000 0.00110 -0.00056 0.00053 3.12898 D34 -0.00779 0.00000 0.00065 -0.00029 0.00036 -0.00743 D35 0.17162 0.00038 0.01070 0.00696 0.01766 0.18928 D36 2.15110 0.00011 0.00824 0.00828 0.01651 2.16761 D37 -1.97744 0.00056 0.01101 0.00842 0.01946 -1.95798 D38 0.00205 0.00030 0.00855 0.00974 0.01830 0.02035 D39 -1.14955 -0.00017 0.00290 -0.00473 -0.00185 -1.15139 D40 3.03383 -0.00023 -0.00170 -0.00318 -0.00487 3.02896 D41 1.00483 0.00024 0.00399 -0.00389 0.00012 1.00495 D42 0.65360 -0.00014 -0.00824 -0.00172 -0.00996 0.64364 D43 -1.25086 -0.00003 -0.00609 -0.00143 -0.00751 -1.25837 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.042503 0.001800 NO RMS Displacement 0.008323 0.001200 NO Predicted change in Energy=-2.505294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.825600 -2.121132 -0.057245 2 6 0 -3.434362 -2.219106 -0.079188 3 6 0 -2.634231 -1.062827 -0.015376 4 6 0 -3.258154 0.196405 0.051399 5 6 0 -4.657187 0.287116 0.071865 6 6 0 -5.440580 -0.866662 0.024696 7 1 0 -0.820126 -1.342337 1.073789 8 1 0 -5.433501 -3.023743 -0.102474 9 1 0 -2.965535 -3.199563 -0.137872 10 6 0 -1.157111 -1.212763 0.020479 11 6 0 -2.428666 1.448845 0.063376 12 1 0 -5.137405 1.264285 0.123751 13 1 0 -6.526150 -0.790121 0.046701 14 1 0 -2.986883 2.347587 -0.263401 15 16 0 -0.209130 0.179456 -0.716686 16 8 0 -1.399443 1.338625 -0.929676 17 8 0 0.681258 0.597213 0.369995 18 1 0 -1.973694 1.644325 1.053330 19 1 0 -0.832284 -2.133016 -0.505496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394856 0.000000 3 C 2.433898 1.407573 0.000000 4 C 2.799941 2.425447 1.406913 0.000000 5 C 2.417580 2.792717 2.433580 1.402121 0.000000 6 C 1.399504 2.421737 2.813483 2.427717 1.395397 7 H 4.234333 2.988696 2.134334 3.058919 4.287424 8 H 1.089172 2.155119 3.418872 3.889108 3.405120 9 H 2.151593 1.088365 2.165735 3.413802 3.881057 10 C 3.780078 2.491692 1.485143 2.530038 3.808256 11 C 4.301695 3.805997 2.521301 1.502265 2.513164 12 H 3.404560 3.882725 3.420627 2.162681 1.090028 13 H 2.162005 3.408372 3.901956 3.413657 2.157335 14 H 4.836613 4.592260 3.437558 2.190952 2.673548 15 S 5.199939 4.069598 2.813577 3.144326 4.518696 16 O 4.946677 4.185890 2.850898 2.392066 3.566743 17 O 6.156088 5.007169 3.727829 3.972546 5.355749 18 H 4.852361 4.282784 2.984479 2.179490 3.163294 19 H 4.018413 2.638174 2.152332 3.408985 4.562924 6 7 8 9 10 6 C 0.000000 7 H 4.761875 0.000000 8 H 2.160838 5.049153 0.000000 9 H 3.405100 3.085480 2.474474 0.000000 10 C 4.297431 1.113467 4.645673 2.691254 0.000000 11 C 3.799302 3.376246 5.390787 4.683634 2.950060 12 H 2.154684 5.131856 4.304188 4.971056 4.689261 13 H 1.088487 5.823964 2.491024 4.303191 5.385712 14 H 4.054013 4.483130 5.904491 5.548611 4.013072 15 S 5.386286 2.427956 6.158879 4.398928 1.838574 16 O 4.701586 3.396622 5.999012 4.865670 2.733332 17 O 6.303893 2.551732 7.122136 5.288907 2.603416 18 H 4.402550 3.201763 5.924272 5.085859 3.145876 19 H 4.808446 1.766199 4.703936 2.413179 1.108616 11 12 13 14 15 11 C 0.000000 12 H 2.715690 0.000000 13 H 4.669328 2.480954 0.000000 14 H 1.107305 2.438888 4.740019 0.000000 15 S 2.673235 5.115768 6.436426 3.552769 0.000000 16 O 1.434434 3.884275 5.636311 1.995468 1.675077 17 O 3.238969 5.861950 7.346832 4.113424 1.465669 18 H 1.106897 3.319279 5.259723 1.804136 2.896978 19 H 3.962547 5.520115 5.876087 4.977621 2.404257 16 17 18 19 16 O 0.000000 17 O 2.562841 0.000000 18 H 2.086990 2.934648 0.000000 19 H 3.543147 3.242135 4.242765 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 -3.020466 -0.901191 -0.106313 2 6 0 -1.750192 -1.475340 -0.057518 3 6 0 -0.605942 -0.669880 0.094753 4 6 0 -0.759760 0.726136 0.177730 5 6 0 -2.039745 1.296207 0.126755 6 6 0 -3.168524 0.486976 -0.007915 7 1 0 0.926538 -1.581548 1.267675 8 1 0 -3.898349 -1.535824 -0.219712 9 1 0 -1.645889 -2.556287 -0.129712 10 6 0 0.723114 -1.323620 0.203767 11 6 0 0.448489 1.612542 0.283657 12 1 0 -2.155415 2.378149 0.191426 13 1 0 -4.159987 0.934976 -0.041113 14 1 0 0.256937 2.655018 -0.036776 15 16 0 2.138488 -0.333378 -0.425907 16 8 0 1.437688 1.170497 -0.656386 17 8 0 3.046888 -0.270692 0.722600 18 1 0 0.878648 1.619656 1.303526 19 1 0 0.743259 -2.289499 -0.340017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4131334 0.6892248 0.5685025 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 341.2699911381 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000210 -0.000150 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) = -0.787082128384E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000244792 -0.000163590 -0.000024967 2 6 -0.000101695 0.000094352 -0.000058266 3 6 -0.000645006 -0.000359534 0.000005534 4 6 -0.000062346 0.000549510 0.000259732 5 6 -0.000441197 -0.000113726 -0.000044640 6 6 0.000033437 0.000298259 0.000008955 7 1 -0.000265224 0.000002317 0.000047077 8 1 -0.000098925 0.000057235 0.000019204 9 1 0.000070361 -0.000074645 -0.000015607 10 6 0.000400010 -0.000476518 -0.000648413 11 6 0.000839791 -0.000982331 -0.001047119 12 1 0.000177715 -0.000148402 -0.000042842 13 1 0.000090006 -0.000109278 0.000000687 14 1 -0.000516394 0.000517893 0.000000764 15 16 -0.000015517 -0.000663335 -0.000811915 16 8 -0.000816281 0.000749930 0.000856936 17 8 0.000685595 0.000122458 0.000461265 18 1 0.000236515 0.000225402 0.000319594 19 1 0.000184364 0.000474002 0.000714021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047119 RMS 0.000426066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793393 RMS 0.000215338 Search for a local minimum. Step number 30 out of a maximum of 109 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 26 27 28 29 30 DE= -4.22D-05 DEPred=-2.51D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 4.0452D+00 1.6556D-01 Trust test= 1.69D+00 RLast= 5.52D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00510 0.00894 0.01841 0.01881 0.01920 Eigenvalues --- 0.02020 0.02069 0.02125 0.02154 0.02202 Eigenvalues --- 0.02300 0.03462 0.03709 0.04308 0.06038 Eigenvalues --- 0.06909 0.08337 0.08806 0.09208 0.12700 Eigenvalues --- 0.14825 0.16001 0.16006 0.16047 0.16540 Eigenvalues --- 0.19559 0.21272 0.21972 0.22688 0.23493 Eigenvalues --- 0.24656 0.28495 0.30684 0.31523 0.33254 Eigenvalues --- 0.33683 0.33694 0.33708 0.34628 0.37753 Eigenvalues --- 0.38535 0.39951 0.41063 0.42815 0.43509 Eigenvalues --- 0.44817 0.47043 0.48756 0.51445 0.62921 Eigenvalues --- 0.82651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-8.56917814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64063 -0.63635 -0.08055 0.04124 0.03503 Iteration 1 RMS(Cart)= 0.00849799 RMS(Int)= 0.00004940 Iteration 2 RMS(Cart)= 0.00005976 RMS(Int)= 0.00001358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 -0.00015 -0.00030 0.00012 -0.00018 2.63572 R2 2.64468 0.00009 0.00004 -0.00001 0.00003 2.64471 R3 2.05824 0.00001 0.00030 -0.00007 0.00023 2.05847 R4 2.65993 -0.00008 0.00033 -0.00089 -0.00056 2.65937 R5 2.05671 0.00010 -0.00007 0.00000 -0.00008 2.05663 R6 2.65868 0.00026 -0.00006 0.00038 0.00032 2.65900 R7 2.80651 0.00049 0.00005 -0.00045 -0.00041 2.80610 R8 2.64962 0.00013 -0.00035 0.00025 -0.00010 2.64952 R9 2.83887 0.00007 0.00011 -0.00008 0.00004 2.83891 R10 2.63692 -0.00014 0.00027 -0.00003 0.00025 2.63717 R11 2.05985 -0.00021 -0.00001 -0.00019 -0.00021 2.05965 R12 2.05694 -0.00010 -0.00019 -0.00002 -0.00021 2.05673 R13 2.10415 -0.00004 0.00054 0.00005 0.00058 2.10473 R14 3.47440 0.00019 0.00090 0.00145 0.00234 3.47674 R15 2.09498 -0.00068 -0.00016 -0.00079 -0.00094 2.09404 R16 2.09250 0.00068 -0.00094 0.00087 -0.00007 2.09243 R17 2.71069 -0.00071 -0.00157 0.00055 -0.00101 2.70968 R18 2.09173 0.00042 0.00077 -0.00002 0.00076 2.09249 R19 3.16544 0.00073 -0.00500 -0.00168 -0.00668 3.15876 R20 2.76971 0.00079 0.00063 -0.00002 0.00061 2.77032 A1 2.09690 0.00001 0.00051 0.00000 0.00051 2.09741 A2 2.09188 0.00011 -0.00088 0.00032 -0.00056 2.09132 A3 2.09440 -0.00012 0.00037 -0.00032 0.00005 2.09445 A4 2.10431 -0.00006 0.00027 -0.00023 0.00003 2.10434 A5 2.08721 0.00006 0.00048 0.00017 0.00065 2.08787 A6 2.09163 0.00000 -0.00074 0.00005 -0.00068 2.09095 A7 2.07751 0.00015 -0.00132 0.00064 -0.00067 2.07684 A8 2.07549 -0.00002 0.00162 0.00034 0.00198 2.07747 A9 2.12974 -0.00013 -0.00035 -0.00097 -0.00135 2.12838 A10 2.09566 -0.00019 0.00158 -0.00050 0.00107 2.09673 A11 2.09636 -0.00002 -0.00162 -0.00051 -0.00215 2.09421 A12 2.09081 0.00021 0.00009 0.00097 0.00108 2.09188 A13 2.10156 0.00000 -0.00075 -0.00006 -0.00082 2.10074 A14 2.09241 -0.00010 0.00092 -0.00014 0.00079 2.09320 A15 2.08922 0.00010 -0.00017 0.00020 0.00003 2.08925 A16 2.09029 0.00010 -0.00029 0.00016 -0.00013 2.09016 A17 2.09724 -0.00015 0.00066 -0.00031 0.00036 2.09760 A18 2.09564 0.00006 -0.00037 0.00014 -0.00023 2.09542 A19 1.91303 -0.00013 -0.00128 -0.00028 -0.00155 1.91149 A20 2.01163 0.00006 -0.00266 -0.00038 -0.00310 2.00853 A21 1.94311 0.00035 0.00287 0.00139 0.00428 1.94739 A22 1.88742 0.00012 0.00254 0.00009 0.00263 1.89005 A23 1.83748 -0.00027 -0.00186 -0.00203 -0.00389 1.83359 A24 1.97791 -0.00015 0.00169 -0.00006 0.00164 1.97955 A25 1.90350 0.00015 -0.00100 0.00017 -0.00085 1.90265 A26 1.79238 0.00008 0.00089 0.00131 0.00220 1.79458 A27 1.90478 -0.00002 -0.00460 0.00037 -0.00423 1.90054 A28 1.91538 -0.00020 0.00162 -0.00118 0.00044 1.91582 A29 1.78094 -0.00021 0.00044 -0.00045 -0.00009 1.78084 A30 1.80471 0.00007 -0.00125 -0.00071 -0.00194 1.80277 A31 1.90574 0.00006 -0.00066 0.00162 0.00098 1.90672 A32 2.06577 0.00020 0.00196 0.00181 0.00376 2.06953 A33 3.95474 0.00041 0.00020 0.00101 0.00119 3.95592 A34 3.88269 -0.00017 -0.00291 0.00031 -0.00260 3.88009 A35 2.12380 0.00011 0.00094 0.00221 0.00316 2.12696 A36 2.20082 0.00004 -0.00049 -0.00043 -0.00091 2.19991 D1 0.00338 0.00000 -0.00048 0.00040 -0.00007 0.00331 D2 3.13609 0.00000 -0.00012 0.00034 0.00022 3.13631 D3 -3.13655 0.00001 -0.00074 0.00028 -0.00045 -3.13701 D4 -0.00384 0.00000 -0.00038 0.00022 -0.00016 -0.00400 D5 0.01037 0.00000 0.00050 -0.00040 0.00010 0.01047 D6 -3.13642 0.00000 0.00068 -0.00035 0.00033 -3.13609 D7 -3.13289 -0.00001 0.00076 -0.00028 0.00048 -3.13240 D8 0.00351 -0.00001 0.00094 -0.00022 0.00071 0.00422 D9 -0.01595 0.00000 -0.00011 0.00008 -0.00003 -0.01598 D10 3.09394 -0.00003 -0.00173 0.00037 -0.00136 3.09258 D11 3.13455 0.00001 -0.00047 0.00014 -0.00034 3.13421 D12 -0.03874 -0.00003 -0.00209 0.00043 -0.00167 -0.04041 D13 0.01491 -0.00001 0.00069 -0.00057 0.00012 0.01503 D14 -3.09772 0.00001 -0.00105 0.00100 -0.00004 -3.09776 D15 -3.09396 0.00002 0.00233 -0.00090 0.00143 -3.09253 D16 0.07659 0.00004 0.00059 0.00068 0.00127 0.07787 D17 -1.51869 0.00005 -0.00586 -0.00660 -0.01245 -1.53114 D18 2.63091 -0.00005 -0.00628 -0.00622 -0.01249 2.61842 D19 0.50711 -0.00016 -0.00723 -0.00843 -0.01565 0.49146 D20 1.59022 0.00002 -0.00755 -0.00627 -0.01381 1.57641 D21 -0.54337 -0.00008 -0.00797 -0.00589 -0.01385 -0.55721 D22 -2.66717 -0.00019 -0.00891 -0.00810 -0.01701 -2.68418 D23 -0.00137 0.00001 -0.00068 0.00058 -0.00010 -0.00147 D24 3.14147 0.00002 -0.00095 0.00095 0.00000 3.14147 D25 3.11135 -0.00001 0.00103 -0.00101 0.00000 3.11136 D26 -0.02899 0.00000 0.00075 -0.00065 0.00010 -0.02889 D27 2.76050 0.00013 0.00482 0.00278 0.00760 2.76810 D28 0.77575 0.00002 0.00339 0.00111 0.00450 0.78025 D29 -0.35221 0.00015 0.00305 0.00438 0.00744 -0.34477 D30 -2.33696 0.00004 0.00162 0.00270 0.00434 -2.33262 D31 -0.01137 0.00000 0.00007 -0.00009 -0.00001 -0.01138 D32 3.13542 0.00000 -0.00010 -0.00014 -0.00024 3.13517 D33 3.12898 -0.00002 0.00035 -0.00045 -0.00011 3.12887 D34 -0.00743 -0.00002 0.00017 -0.00051 -0.00034 -0.00776 D35 0.18928 0.00025 0.01022 0.00799 0.01820 0.20748 D36 2.16761 0.00026 0.00924 0.00935 0.01858 2.18619 D37 -1.95798 0.00028 0.01178 0.00855 0.02035 -1.93763 D38 0.02035 0.00030 0.01080 0.00991 0.02072 0.04107 D39 -1.15139 -0.00001 -0.00019 0.00199 0.00180 -1.14959 D40 3.02896 0.00005 -0.00217 0.00128 -0.00087 3.02809 D41 1.00495 0.00012 0.00196 0.00070 0.00266 1.00761 D42 0.64364 -0.00015 -0.00641 -0.00634 -0.01278 0.63086 D43 -1.25837 -0.00016 -0.00499 -0.00592 -0.01091 -1.26928 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.044713 0.001800 NO RMS Displacement 0.008509 0.001200 NO Predicted change in Energy=-1.723217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.825997 -2.121048 -0.061068 2 6 0 -3.434829 -2.219098 -0.080974 3 6 0 -2.634841 -1.063234 -0.014442 4 6 0 -3.259646 0.195720 0.052935 5 6 0 -4.658608 0.287121 0.071479 6 6 0 -5.441651 -0.866940 0.021613 7 1 0 -0.823727 -1.326911 1.081495 8 1 0 -5.433465 -3.023965 -0.108867 9 1 0 -2.965366 -3.199157 -0.140464 10 6 0 -1.157774 -1.210496 0.025391 11 6 0 -2.428175 1.446840 0.067730 12 1 0 -5.139125 1.263996 0.123833 13 1 0 -6.527144 -0.790532 0.042330 14 1 0 -2.985051 2.349155 -0.251262 15 16 0 -0.214997 0.177797 -0.728741 16 8 0 -1.402081 1.337633 -0.927897 17 8 0 0.690976 0.593194 0.346334 18 1 0 -1.970619 1.639170 1.057558 19 1 0 -0.826663 -2.136656 -0.485016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394761 0.000000 3 C 2.433580 1.407278 0.000000 4 C 2.798905 2.424865 1.407084 0.000000 5 C 2.417616 2.793208 2.434435 1.402067 0.000000 6 C 1.399519 2.422021 2.813896 2.427215 1.395528 7 H 4.237247 2.994192 2.133245 3.051236 4.281535 8 H 1.089293 2.154793 3.418432 3.888192 3.405322 9 H 2.151876 1.088324 2.165016 3.413091 3.881510 10 C 3.780534 2.492704 1.484924 2.529045 3.807994 11 C 4.300694 3.804546 2.519907 1.502286 2.513920 12 H 3.404521 3.883107 3.421485 2.163026 1.089919 13 H 2.162144 3.408580 3.902257 3.413114 2.157223 14 H 4.838179 4.593500 3.438478 2.192082 2.675246 15 S 5.195363 4.065960 2.811766 3.143442 4.516413 16 O 4.943386 4.183262 2.849256 2.390929 3.564729 17 O 6.161986 5.011372 3.732957 3.981392 5.365377 18 H 4.852190 4.280934 2.982174 2.180460 3.166335 19 H 4.021771 2.640564 2.154804 3.413030 4.568170 6 7 8 9 10 6 C 0.000000 7 H 4.760267 0.000000 8 H 2.160983 5.054368 0.000000 9 H 3.405509 3.095982 2.474511 0.000000 10 C 4.297632 1.113775 4.646313 2.692520 0.000000 11 C 3.799571 3.360902 5.389902 4.681581 2.945699 12 H 2.154729 5.123727 4.304346 4.971400 4.688706 13 H 1.088376 5.822072 2.491429 4.303621 5.385795 14 H 4.056182 4.467776 5.906389 5.549453 4.010810 15 S 5.382603 2.431390 6.153693 4.394817 1.839811 16 O 4.698918 3.387026 5.995532 4.862753 2.731558 17 O 6.312412 2.553740 7.127399 5.290343 2.602725 18 H 4.404751 3.180184 5.924245 5.082734 3.137942 19 H 4.813207 1.763420 4.706530 2.412814 1.108116 11 12 13 14 15 11 C 0.000000 12 H 2.717689 0.000000 13 H 4.669906 2.480791 0.000000 14 H 1.107267 2.440964 4.742389 0.000000 15 S 2.672638 5.114074 6.432372 3.551899 0.000000 16 O 1.433899 3.882919 5.633533 1.996699 1.671542 17 O 3.245833 5.872782 7.355839 4.117487 1.465990 18 H 1.107298 3.324460 5.262705 1.801711 2.899773 19 H 3.963812 5.525619 5.880954 4.983551 2.406290 16 17 18 19 16 O 0.000000 17 O 2.561004 0.000000 18 H 2.087149 2.946861 0.000000 19 H 3.549357 3.232096 4.236157 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 -3.018991 -0.902885 -0.110433 2 6 0 -1.748611 -1.476124 -0.056672 3 6 0 -0.605665 -0.670014 0.099188 4 6 0 -0.761602 0.726031 0.180595 5 6 0 -2.041482 1.295754 0.124783 6 6 0 -3.169032 0.485183 -0.013436 7 1 0 0.927669 -1.563243 1.283149 8 1 0 -3.895746 -1.538701 -0.227050 9 1 0 -1.642610 -2.556922 -0.128011 10 6 0 0.724287 -1.320182 0.215417 11 6 0 0.447034 1.611484 0.290295 12 1 0 -2.158463 2.377516 0.188264 13 1 0 -4.160651 0.932285 -0.050215 14 1 0 0.257250 2.656150 -0.023864 15 16 0 2.134909 -0.331328 -0.430506 16 8 0 1.435755 1.170998 -0.650168 17 8 0 3.055833 -0.273871 0.708671 18 1 0 0.876779 1.616413 1.310786 19 1 0 0.748897 -2.294748 -0.311402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4166243 0.6891063 0.5684230 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 341.2835847013 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000195 -0.000260 Ang= -0.04 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) = -0.787352595958E-01 A.U. after 14 cycles NFock= 13 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 0.000035933 -0.000244621 -0.000062468 2 6 0.000064875 -0.000045357 -0.000119926 3 6 -0.000720579 -0.000307867 -0.000072449 4 6 0.000063560 0.000826425 0.000335553 5 6 -0.000330142 -0.000301660 -0.000083780 6 6 0.000142220 0.000313402 0.000028935 7 1 -0.000121379 0.000249147 -0.000096333 8 1 -0.000109247 0.000108883 0.000041580 9 1 0.000018450 -0.000145920 -0.000010852 10 6 0.000448854 -0.000323986 -0.000343248 11 6 0.000516139 -0.000746368 -0.000351083 12 1 0.000213693 -0.000110393 -0.000040422 13 1 0.000041572 -0.000139003 -0.000010213 14 1 -0.000537202 0.000395528 -0.000257900 15 16 0.000858613 -0.001730674 -0.000106130 16 8 -0.001465276 0.001706655 0.000273759 17 8 0.000614620 0.000032330 0.000234174 18 1 0.000251587 -0.000002244 0.000187568 19 1 0.000013711 0.000465723 0.000453234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730674 RMS 0.000491335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962172 RMS 0.000268165 Search for a local minimum. Step number 31 out of a maximum of 109 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 26 27 28 29 30 31 DE= -2.70D-05 DEPred=-1.72D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 4.0452D+00 1.7466D-01 Trust test= 1.57D+00 RLast= 5.82D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00351 0.00732 0.01807 0.01880 0.01927 Eigenvalues --- 0.02022 0.02076 0.02125 0.02154 0.02201 Eigenvalues --- 0.02300 0.03498 0.03568 0.04326 0.06109 Eigenvalues --- 0.06970 0.08279 0.08697 0.09158 0.12958 Eigenvalues --- 0.14780 0.16001 0.16005 0.16029 0.16587 Eigenvalues --- 0.19617 0.21416 0.21981 0.22697 0.23709 Eigenvalues --- 0.25493 0.28637 0.29994 0.31427 0.33290 Eigenvalues --- 0.33683 0.33694 0.33727 0.34931 0.35727 Eigenvalues --- 0.38685 0.40515 0.41598 0.42615 0.42872 Eigenvalues --- 0.45068 0.45690 0.48753 0.51340 0.72708 Eigenvalues --- 0.88136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.04301062D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98394 -0.83466 -0.61491 0.43046 0.03517 Iteration 1 RMS(Cart)= 0.01268382 RMS(Int)= 0.00010293 Iteration 2 RMS(Cart)= 0.00012651 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63572 -0.00002 -0.00034 0.00020 -0.00013 2.63558 R2 2.64471 0.00004 0.00031 -0.00017 0.00014 2.64485 R3 2.05847 -0.00003 0.00023 -0.00006 0.00018 2.05864 R4 2.65937 0.00014 -0.00038 0.00031 -0.00008 2.65929 R5 2.05663 0.00014 0.00011 0.00003 0.00014 2.05677 R6 2.65900 0.00031 0.00023 0.00023 0.00046 2.65946 R7 2.80610 0.00046 0.00014 -0.00021 -0.00007 2.80603 R8 2.64952 0.00000 0.00015 -0.00065 -0.00050 2.64902 R9 2.83891 -0.00002 -0.00001 0.00009 0.00009 2.83900 R10 2.63717 -0.00012 0.00006 0.00008 0.00014 2.63731 R11 2.05965 -0.00020 -0.00051 0.00005 -0.00046 2.05919 R12 2.05673 -0.00005 -0.00034 0.00013 -0.00021 2.05652 R13 2.10473 -0.00015 0.00064 -0.00039 0.00025 2.10498 R14 3.47674 -0.00013 0.00137 0.00106 0.00241 3.47915 R15 2.09404 -0.00059 -0.00210 -0.00031 -0.00241 2.09162 R16 2.09243 0.00067 0.00087 -0.00013 0.00074 2.09317 R17 2.70968 -0.00037 -0.00240 0.00043 -0.00195 2.70773 R18 2.09249 0.00027 0.00124 -0.00029 0.00095 2.09344 R19 3.15876 0.00196 -0.00421 -0.00006 -0.00427 3.15448 R20 2.77032 0.00056 0.00088 -0.00013 0.00075 2.77107 A1 2.09741 -0.00007 0.00039 -0.00008 0.00031 2.09772 A2 2.09132 0.00019 -0.00004 0.00021 0.00017 2.09149 A3 2.09445 -0.00012 -0.00036 -0.00013 -0.00048 2.09397 A4 2.10434 -0.00013 -0.00024 -0.00039 -0.00064 2.10370 A5 2.08787 0.00002 0.00083 -0.00012 0.00071 2.08858 A6 2.09095 0.00011 -0.00058 0.00051 -0.00007 2.09088 A7 2.07684 0.00025 -0.00010 0.00035 0.00026 2.07710 A8 2.07747 -0.00010 0.00154 0.00138 0.00296 2.08043 A9 2.12838 -0.00015 -0.00149 -0.00171 -0.00325 2.12513 A10 2.09673 -0.00033 0.00061 -0.00023 0.00038 2.09711 A11 2.09421 0.00011 -0.00186 -0.00109 -0.00298 2.09123 A12 2.09188 0.00022 0.00125 0.00129 0.00257 2.09446 A13 2.10074 0.00012 -0.00076 0.00010 -0.00067 2.10007 A14 2.09320 -0.00021 0.00035 -0.00026 0.00009 2.09329 A15 2.08925 0.00009 0.00040 0.00017 0.00057 2.08982 A16 2.09016 0.00016 0.00010 0.00025 0.00034 2.09050 A17 2.09760 -0.00022 -0.00018 -0.00024 -0.00042 2.09718 A18 2.09542 0.00006 0.00008 0.00000 0.00008 2.09549 A19 1.91149 -0.00002 -0.00287 0.00079 -0.00206 1.90942 A20 2.00853 0.00029 -0.00193 -0.00118 -0.00319 2.00534 A21 1.94739 0.00007 0.00535 0.00106 0.00644 1.95384 A22 1.89005 -0.00014 0.00266 -0.00012 0.00255 1.89260 A23 1.83359 -0.00005 -0.00363 -0.00100 -0.00464 1.82895 A24 1.97955 -0.00020 0.00054 -0.00035 0.00020 1.97975 A25 1.90265 0.00012 0.00033 -0.00155 -0.00123 1.90142 A26 1.79458 0.00003 0.00211 -0.00025 0.00186 1.79645 A27 1.90054 0.00020 -0.00419 0.00077 -0.00342 1.89712 A28 1.91582 -0.00019 0.00058 0.00039 0.00097 1.91679 A29 1.78084 -0.00031 -0.00042 -0.00060 -0.00114 1.77971 A30 1.80277 0.00015 -0.00137 -0.00051 -0.00186 1.80092 A31 1.90672 0.00021 0.00101 0.00111 0.00214 1.90886 A32 2.06953 -0.00006 0.00348 -0.00050 0.00294 2.07247 A33 3.95592 0.00035 0.00342 -0.00012 0.00325 3.95918 A34 3.88009 0.00000 -0.00365 0.00042 -0.00322 3.87687 A35 2.12696 0.00002 0.00318 0.00051 0.00370 2.13066 A36 2.19991 0.00005 -0.00186 0.00152 -0.00033 2.19958 D1 0.00331 0.00000 0.00002 0.00031 0.00032 0.00363 D2 3.13631 -0.00001 0.00043 0.00014 0.00057 3.13688 D3 -3.13701 0.00002 -0.00029 0.00049 0.00020 -3.13680 D4 -0.00400 0.00001 0.00012 0.00033 0.00045 -0.00355 D5 0.01047 0.00000 0.00001 0.00014 0.00015 0.01062 D6 -3.13609 0.00000 0.00015 -0.00011 0.00004 -3.13605 D7 -3.13240 -0.00002 0.00031 -0.00005 0.00026 -3.13214 D8 0.00422 -0.00002 0.00046 -0.00030 0.00016 0.00438 D9 -0.01598 0.00001 0.00015 -0.00040 -0.00025 -0.01624 D10 3.09258 -0.00002 -0.00130 0.00020 -0.00111 3.09147 D11 3.13421 0.00001 -0.00027 -0.00023 -0.00050 3.13371 D12 -0.04041 -0.00001 -0.00172 0.00036 -0.00136 -0.04177 D13 0.01503 -0.00002 -0.00033 0.00006 -0.00027 0.01476 D14 -3.09776 0.00001 -0.00038 0.00115 0.00077 -3.09699 D15 -3.09253 0.00001 0.00111 -0.00062 0.00048 -3.09204 D16 0.07787 0.00004 0.00106 0.00047 0.00152 0.07939 D17 -1.53114 -0.00008 -0.00986 -0.00999 -0.01985 -1.55100 D18 2.61842 -0.00009 -0.00974 -0.00961 -0.01934 2.59909 D19 0.49146 -0.00011 -0.01292 -0.01012 -0.02303 0.46843 D20 1.57641 -0.00010 -0.01134 -0.00933 -0.02066 1.55575 D21 -0.55721 -0.00011 -0.01121 -0.00895 -0.02014 -0.57736 D22 -2.68418 -0.00013 -0.01439 -0.00946 -0.02384 -2.70802 D23 -0.00147 0.00002 0.00036 0.00038 0.00074 -0.00073 D24 3.14147 0.00003 0.00065 0.00012 0.00078 -3.14094 D25 3.11136 -0.00001 0.00036 -0.00074 -0.00039 3.11096 D26 -0.02889 0.00000 0.00065 -0.00101 -0.00036 -0.02925 D27 2.76810 0.00008 0.00626 0.00424 0.01051 2.77861 D28 0.78025 0.00008 0.00317 0.00572 0.00888 0.78913 D29 -0.34477 0.00011 0.00622 0.00535 0.01158 -0.33319 D30 -2.33262 0.00012 0.00313 0.00683 0.00995 -2.32267 D31 -0.01138 -0.00001 -0.00019 -0.00048 -0.00067 -0.01205 D32 3.13517 0.00000 -0.00034 -0.00023 -0.00057 3.13461 D33 3.12887 -0.00002 -0.00048 -0.00022 -0.00071 3.12816 D34 -0.00776 -0.00001 -0.00063 0.00003 -0.00060 -0.00837 D35 0.20748 0.00016 0.01556 0.01008 0.02564 0.23312 D36 2.18619 0.00034 0.01606 0.01090 0.02693 2.21312 D37 -1.93763 0.00009 0.01861 0.00996 0.02859 -1.90905 D38 0.04107 0.00027 0.01910 0.01077 0.02988 0.07095 D39 -1.14959 0.00007 0.00272 -0.00260 0.00015 -1.14945 D40 3.02809 0.00023 0.00082 -0.00134 -0.00050 3.02759 D41 1.00761 0.00006 0.00429 -0.00225 0.00205 1.00967 D42 0.63086 -0.00013 -0.01186 -0.00491 -0.01677 0.61409 D43 -1.26928 -0.00024 -0.01050 -0.00445 -0.01494 -1.28422 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.066204 0.001800 NO RMS Displacement 0.012704 0.001200 NO Predicted change in Energy=-1.716523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.826958 -2.121464 -0.066894 2 6 0 -3.435839 -2.219846 -0.083427 3 6 0 -2.636481 -1.063884 -0.012062 4 6 0 -3.261701 0.195077 0.056357 5 6 0 -4.660420 0.286846 0.070849 6 6 0 -5.442916 -0.867485 0.016756 7 1 0 -0.828754 -1.302583 1.092356 8 1 0 -5.434747 -3.024084 -0.118200 9 1 0 -2.965760 -3.199609 -0.144236 10 6 0 -1.159133 -1.206376 0.032929 11 6 0 -2.426673 1.443833 0.075058 12 1 0 -5.140791 1.263518 0.123279 13 1 0 -6.528383 -0.791632 0.034828 14 1 0 -2.983196 2.350497 -0.233398 15 16 0 -0.223169 0.174636 -0.745770 16 8 0 -1.407568 1.336975 -0.926498 17 8 0 0.705710 0.587043 0.311300 18 1 0 -1.963506 1.630696 1.063886 19 1 0 -0.818495 -2.139566 -0.455144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394691 0.000000 3 C 2.433038 1.407237 0.000000 4 C 2.798496 2.425225 1.407326 0.000000 5 C 2.417988 2.794084 2.434682 1.401801 0.000000 6 C 1.399595 2.422246 2.813447 2.426583 1.395603 7 H 4.242647 3.003453 2.131804 3.038998 4.272168 8 H 1.089386 2.154911 3.418178 3.887878 3.405522 9 H 2.152309 1.088397 2.164998 3.413461 3.882461 10 C 3.781573 2.494805 1.484886 2.526938 3.806595 11 C 4.300332 3.803429 2.517986 1.502335 2.515603 12 H 3.404815 3.883737 3.421504 2.162643 1.089676 13 H 2.161863 3.408461 3.901695 3.412517 2.157244 14 H 4.840002 4.595152 3.439070 2.192570 2.676622 15 S 5.189202 4.061218 2.810041 3.142690 4.513164 16 O 4.938820 4.180386 2.847902 2.389089 3.560691 17 O 6.171665 5.018652 3.741706 3.994870 5.379896 18 H 4.853527 4.279108 2.978476 2.182069 3.172601 19 H 4.027262 2.644827 2.158353 3.417814 4.574334 6 7 8 9 10 6 C 0.000000 7 H 4.757806 0.000000 8 H 2.160833 5.064008 0.000000 9 H 3.406028 3.113625 2.475355 0.000000 10 C 4.297198 1.113908 4.648417 2.695972 0.000000 11 C 3.800436 3.336321 5.389632 4.679771 2.938034 12 H 2.154948 5.110543 4.304446 4.972106 4.686379 13 H 1.088264 5.819382 2.490642 4.303801 5.385245 14 H 4.058105 4.443449 5.908426 5.550850 4.006181 15 S 5.377101 2.434670 6.147048 4.389667 1.841085 16 O 4.693976 3.373139 5.990856 4.860092 2.729626 17 O 6.325189 2.556426 7.136520 5.293953 2.602207 18 H 4.409499 3.145251 5.925691 5.078969 3.123919 19 H 4.819352 1.759376 4.712291 2.414768 1.106839 11 12 13 14 15 11 C 0.000000 12 H 2.720528 0.000000 13 H 4.671504 2.481306 0.000000 14 H 1.107657 2.442122 4.744816 0.000000 15 S 2.672087 5.111156 6.426409 3.551710 0.000000 16 O 1.432868 3.878709 5.628309 1.997553 1.669280 17 O 3.256029 5.888510 7.369483 4.124863 1.466388 18 H 1.107800 3.333872 5.269225 1.800230 2.902368 19 H 3.963345 5.531528 5.887260 4.989567 2.407157 16 17 18 19 16 O 0.000000 17 O 2.561345 0.000000 18 H 2.087335 2.963160 0.000000 19 H 3.557460 3.216369 4.222959 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 -3.017296 -0.905506 -0.116782 2 6 0 -1.746856 -1.477685 -0.055501 3 6 0 -0.606008 -0.669881 0.106472 4 6 0 -0.764032 0.726284 0.185946 5 6 0 -2.043724 1.294912 0.121932 6 6 0 -3.169393 0.482552 -0.021761 7 1 0 0.930153 -1.534881 1.305043 8 1 0 -3.893071 -1.541992 -0.237888 9 1 0 -1.638805 -2.558417 -0.125861 10 6 0 0.725869 -1.314168 0.232502 11 6 0 0.445678 1.609673 0.301000 12 1 0 -2.161906 2.376425 0.183212 13 1 0 -4.161362 0.928076 -0.064453 14 1 0 0.256703 2.657361 -0.004847 15 16 0 2.129850 -0.329150 -0.436955 16 8 0 1.431821 1.173187 -0.642457 17 8 0 3.069571 -0.279088 0.687639 18 1 0 0.876356 1.609865 1.321656 19 1 0 0.757761 -2.299903 -0.269893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4208226 0.6888060 0.5682373 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 341.2840328483 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 -0.000318 -0.000348 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) = -0.787674398860E-01 A.U. after 14 cycles NFock= 13 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 -0.000116070 -0.000233521 -0.000062790 2 6 0.000356187 0.000050018 -0.000146104 3 6 -0.000621520 -0.000502284 -0.000280177 4 6 0.000347348 0.000771015 0.000419327 5 6 -0.000290900 -0.000378728 -0.000075239 6 6 0.000176448 0.000257376 0.000014544 7 1 0.000064114 0.000474877 -0.000120613 8 1 -0.000067385 0.000122028 0.000043904 9 1 -0.000025110 -0.000102764 0.000000260 10 6 0.000369694 0.000050819 0.000156734 11 6 -0.000206523 -0.000284735 0.000375282 12 1 0.000139814 -0.000026626 -0.000023757 13 1 -0.000019428 -0.000109573 -0.000013818 14 1 -0.000439099 0.000222472 -0.000382391 15 16 0.001526514 -0.002500565 0.000517394 16 8 -0.001518250 0.002374684 -0.000302938 17 8 0.000356222 -0.000048754 -0.000100942 18 1 0.000182771 -0.000242922 -0.000028242 19 1 -0.000214828 0.000107183 0.000009567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500565 RMS 0.000599212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805128 RMS 0.000329375 Search for a local minimum. Step number 32 out of a maximum of 109 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 26 27 28 29 30 31 32 DE= -3.22D-05 DEPred=-1.72D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0452D+00 2.5033D-01 Trust test= 1.87D+00 RLast= 8.34D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00213 0.00686 0.01796 0.01882 0.01941 Eigenvalues --- 0.02023 0.02084 0.02126 0.02154 0.02201 Eigenvalues --- 0.02297 0.03505 0.03669 0.04412 0.06084 Eigenvalues --- 0.06988 0.08058 0.08735 0.09117 0.12881 Eigenvalues --- 0.14913 0.15986 0.16002 0.16015 0.16424 Eigenvalues --- 0.19591 0.21336 0.21975 0.22704 0.23781 Eigenvalues --- 0.25024 0.28334 0.28795 0.31446 0.33039 Eigenvalues --- 0.33676 0.33690 0.33739 0.33986 0.34840 Eigenvalues --- 0.38573 0.40413 0.41237 0.42263 0.42902 Eigenvalues --- 0.45037 0.46111 0.48819 0.51553 0.75605 Eigenvalues --- 0.94031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.40826801D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83033 -1.97922 -0.76019 1.32647 -0.41740 Iteration 1 RMS(Cart)= 0.02202859 RMS(Int)= 0.00030619 Iteration 2 RMS(Cart)= 0.00037565 RMS(Int)= 0.00005527 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 0.00008 0.00003 0.00002 0.00006 2.63564 R2 2.64485 0.00000 0.00017 0.00012 0.00032 2.64517 R3 2.05864 -0.00007 -0.00004 0.00001 -0.00003 2.05862 R4 2.65929 -0.00004 -0.00060 -0.00016 -0.00077 2.65852 R5 2.05677 0.00008 0.00026 -0.00006 0.00019 2.05696 R6 2.65946 0.00034 0.00074 0.00033 0.00105 2.66051 R7 2.80603 0.00023 -0.00008 -0.00018 -0.00029 2.80573 R8 2.64902 0.00007 -0.00050 0.00018 -0.00033 2.64869 R9 2.83900 -0.00010 -0.00001 -0.00002 0.00001 2.83901 R10 2.63731 -0.00011 -0.00014 0.00005 -0.00007 2.63723 R11 2.05919 -0.00009 -0.00073 0.00018 -0.00055 2.05864 R12 2.05652 0.00001 -0.00015 0.00005 -0.00009 2.05643 R13 2.10498 -0.00014 0.00028 -0.00077 -0.00048 2.10450 R14 3.47915 -0.00039 0.00293 0.00083 0.00372 3.48287 R15 2.09162 -0.00016 -0.00335 -0.00018 -0.00352 2.08810 R16 2.09317 0.00051 0.00235 -0.00033 0.00202 2.09519 R17 2.70773 0.00026 -0.00162 0.00048 -0.00111 2.70662 R18 2.09344 0.00001 0.00102 -0.00032 0.00069 2.09413 R19 3.15448 0.00281 -0.00140 0.00022 -0.00117 3.15331 R20 2.77107 0.00014 0.00072 -0.00021 0.00050 2.77158 A1 2.09772 -0.00008 -0.00002 0.00016 0.00014 2.09786 A2 2.09149 0.00017 0.00122 -0.00023 0.00099 2.09248 A3 2.09397 -0.00009 -0.00120 0.00008 -0.00113 2.09284 A4 2.10370 -0.00009 -0.00133 -0.00004 -0.00140 2.10230 A5 2.08858 -0.00002 0.00072 0.00012 0.00086 2.08944 A6 2.09088 0.00012 0.00062 -0.00009 0.00054 2.09142 A7 2.07710 0.00026 0.00184 -0.00008 0.00180 2.07890 A8 2.08043 -0.00023 0.00321 0.00110 0.00444 2.08488 A9 2.12513 -0.00003 -0.00505 -0.00103 -0.00624 2.11889 A10 2.09711 -0.00036 -0.00104 0.00014 -0.00090 2.09621 A11 2.09123 0.00021 -0.00329 -0.00035 -0.00374 2.08749 A12 2.09446 0.00015 0.00425 0.00018 0.00452 2.09898 A13 2.10007 0.00014 -0.00030 -0.00019 -0.00051 2.09956 A14 2.09329 -0.00019 -0.00083 0.00023 -0.00059 2.09270 A15 2.08982 0.00005 0.00114 -0.00005 0.00110 2.09092 A16 2.09050 0.00013 0.00086 -0.00001 0.00086 2.09137 A17 2.09718 -0.00018 -0.00140 0.00008 -0.00132 2.09586 A18 2.09549 0.00005 0.00054 -0.00008 0.00046 2.09595 A19 1.90942 0.00011 -0.00155 0.00037 -0.00114 1.90828 A20 2.00534 0.00041 -0.00256 -0.00203 -0.00481 2.00053 A21 1.95384 -0.00034 0.00702 0.00083 0.00796 1.96180 A22 1.89260 -0.00035 0.00121 0.00050 0.00176 1.89436 A23 1.82895 0.00022 -0.00680 0.00079 -0.00605 1.82290 A24 1.97975 -0.00014 -0.00157 0.00017 -0.00136 1.97839 A25 1.90142 0.00002 -0.00098 -0.00001 -0.00101 1.90041 A26 1.79645 0.00004 0.00243 -0.00036 0.00210 1.79855 A27 1.89712 0.00035 -0.00146 0.00052 -0.00094 1.89618 A28 1.91679 -0.00015 -0.00007 -0.00034 -0.00042 1.91638 A29 1.77971 -0.00031 -0.00239 0.00060 -0.00208 1.77763 A30 1.80092 0.00019 -0.00173 -0.00036 -0.00203 1.79889 A31 1.90886 0.00026 0.00419 -0.00019 0.00405 1.91291 A32 2.07247 -0.00026 0.00279 0.00121 0.00385 2.07632 A33 3.95918 0.00007 0.00446 -0.00120 0.00315 3.96232 A34 3.87687 0.00022 -0.00303 0.00069 -0.00231 3.87457 A35 2.13066 -0.00005 0.00660 -0.00118 0.00544 2.13610 A36 2.19958 0.00002 -0.00005 0.00049 0.00043 2.20001 D1 0.00363 0.00000 0.00106 -0.00017 0.00089 0.00452 D2 3.13688 0.00000 0.00108 0.00000 0.00109 3.13797 D3 -3.13680 0.00001 0.00114 -0.00015 0.00100 -3.13580 D4 -0.00355 0.00001 0.00117 0.00003 0.00119 -0.00236 D5 0.01062 -0.00001 -0.00031 0.00020 -0.00011 0.01051 D6 -3.13605 0.00000 -0.00058 0.00013 -0.00045 -3.13650 D7 -3.13214 -0.00002 -0.00040 0.00017 -0.00022 -3.13236 D8 0.00438 -0.00002 -0.00066 0.00011 -0.00056 0.00382 D9 -0.01624 0.00002 -0.00027 -0.00021 -0.00048 -0.01672 D10 3.09147 -0.00001 -0.00019 -0.00032 -0.00050 3.09097 D11 3.13371 0.00002 -0.00029 -0.00038 -0.00068 3.13303 D12 -0.04177 0.00000 -0.00021 -0.00050 -0.00070 -0.04246 D13 0.01476 -0.00003 -0.00127 0.00056 -0.00071 0.01406 D14 -3.09699 -0.00001 0.00209 0.00152 0.00359 -3.09340 D15 -3.09204 0.00000 -0.00153 0.00064 -0.00091 -3.09295 D16 0.07939 0.00002 0.00183 0.00160 0.00339 0.08278 D17 -1.55100 -0.00021 -0.02697 -0.00980 -0.03680 -1.58780 D18 2.59909 -0.00012 -0.02557 -0.00931 -0.03484 2.56424 D19 0.46843 -0.00007 -0.03217 -0.00812 -0.04028 0.42815 D20 1.55575 -0.00023 -0.02674 -0.00990 -0.03666 1.51909 D21 -0.57736 -0.00014 -0.02534 -0.00941 -0.03469 -0.61205 D22 -2.70802 -0.00010 -0.03194 -0.00822 -0.04013 -2.74815 D23 -0.00073 0.00002 0.00204 -0.00054 0.00150 0.00077 D24 -3.14094 0.00002 0.00215 -0.00014 0.00201 -3.13893 D25 3.11096 0.00000 -0.00144 -0.00151 -0.00297 3.10800 D26 -0.02925 0.00001 -0.00133 -0.00112 -0.00246 -0.03171 D27 2.77861 0.00006 0.01287 0.00194 0.01482 2.79343 D28 0.78913 0.00007 0.01140 0.00228 0.01364 0.80277 D29 -0.33319 0.00009 0.01632 0.00290 0.01922 -0.31397 D30 -2.32267 0.00010 0.01484 0.00324 0.01804 -2.30463 D31 -0.01205 0.00000 -0.00123 0.00016 -0.00108 -0.01313 D32 3.13461 0.00000 -0.00096 0.00023 -0.00074 3.13387 D33 3.12816 0.00000 -0.00134 -0.00024 -0.00159 3.12657 D34 -0.00837 -0.00001 -0.00107 -0.00017 -0.00124 -0.00961 D35 0.23312 0.00008 0.03228 0.01224 0.04452 0.27764 D36 2.21312 0.00032 0.03540 0.01213 0.04750 2.26062 D37 -1.90905 -0.00008 0.03517 0.01279 0.04799 -1.86106 D38 0.07095 0.00016 0.03829 0.01267 0.05097 0.12192 D39 -1.14945 0.00024 0.00060 0.00357 0.00426 -1.14519 D40 3.02759 0.00037 0.00159 0.00357 0.00519 3.03278 D41 1.00967 0.00001 0.00205 0.00330 0.00538 1.01505 D42 0.61409 -0.00017 -0.02154 -0.00991 -0.03145 0.58264 D43 -1.28422 -0.00033 -0.02000 -0.00971 -0.02966 -1.31387 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.117465 0.001800 NO RMS Displacement 0.022077 0.001200 NO Predicted change in Energy=-1.211312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828176 -2.122505 -0.077447 2 6 0 -3.436970 -2.221006 -0.087197 3 6 0 -2.639714 -1.064726 -0.006149 4 6 0 -3.264875 0.194768 0.064433 5 6 0 -4.663513 0.286044 0.070588 6 6 0 -5.444668 -0.868710 0.007846 7 1 0 -0.835194 -1.259332 1.109859 8 1 0 -5.436681 -3.024237 -0.135197 9 1 0 -2.965809 -3.200214 -0.150350 10 6 0 -1.162023 -1.199026 0.046955 11 6 0 -2.424761 1.440020 0.088441 12 1 0 -5.143816 1.262438 0.122784 13 1 0 -6.530270 -0.794345 0.020097 14 1 0 -2.982546 2.352222 -0.204880 15 16 0 -0.236817 0.167323 -0.773984 16 8 0 -1.416133 1.338358 -0.923372 17 8 0 0.732584 0.572976 0.249140 18 1 0 -1.950849 1.616316 1.074525 19 1 0 -0.808549 -2.143774 -0.404126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394722 0.000000 3 C 2.431737 1.406830 0.000000 4 C 2.798892 2.426638 1.407882 0.000000 5 C 2.418706 2.795462 2.434386 1.401628 0.000000 6 C 1.399764 2.422516 2.811830 2.426044 1.395564 7 H 4.254252 3.021092 2.130642 3.018389 4.257264 8 H 1.089373 2.155534 3.417508 3.888263 3.405598 9 H 2.152947 1.088499 2.165050 3.414890 3.883943 10 C 3.782719 2.497564 1.484731 2.522885 3.803475 11 C 4.300641 3.802437 2.515732 1.502339 2.518728 12 H 3.405520 3.884816 3.420943 2.161885 1.089385 13 H 2.161168 3.408133 3.900028 3.412201 2.157445 14 H 4.842084 4.597257 3.439850 2.192453 2.677802 15 S 5.177746 4.051762 2.807388 3.142106 4.508108 16 O 4.933072 4.177564 2.848378 2.387761 3.555390 17 O 6.188241 5.030372 3.757610 4.019556 5.406670 18 H 4.856422 4.275885 2.971595 2.183517 3.183717 19 H 4.032936 2.648586 2.162382 3.423720 4.581498 6 7 8 9 10 6 C 0.000000 7 H 4.755446 0.000000 8 H 2.160282 5.083181 0.000000 9 H 3.406710 3.145580 2.477176 0.000000 10 C 4.295542 1.113652 4.651588 2.701357 0.000000 11 C 3.802180 3.294923 5.389923 4.677770 2.925883 12 H 2.155346 5.088995 4.304406 4.973287 4.681798 13 H 1.088215 5.817016 2.488467 4.303793 5.383545 14 H 4.059767 4.402611 5.910495 5.552730 3.998636 15 S 5.367154 2.437676 6.134549 4.379112 1.843056 16 O 4.686940 3.349554 5.984836 4.857746 2.728446 17 O 6.347844 2.560492 7.151747 5.298553 2.602000 18 H 4.418136 3.084686 5.928674 5.072418 3.099080 19 H 4.825879 1.753596 4.718807 2.415417 1.104974 11 12 13 14 15 11 C 0.000000 12 H 2.725065 0.000000 13 H 4.674640 2.482570 0.000000 14 H 1.108727 2.442557 4.747404 0.000000 15 S 2.674067 5.107066 6.415833 3.554813 0.000000 16 O 1.432281 3.872445 5.620760 1.999450 1.668660 17 O 3.278173 5.918058 7.393989 4.144158 1.466654 18 H 1.108167 3.350534 5.281495 1.800787 2.907658 19 H 3.962114 5.538453 5.893981 4.997995 2.409324 16 17 18 19 16 O 0.000000 17 O 2.564679 0.000000 18 H 2.086809 2.995102 0.000000 19 H 3.572676 3.191015 4.198754 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 -3.013771 -0.911301 -0.128635 2 6 0 -1.742825 -1.480756 -0.053350 3 6 0 -0.606976 -0.669070 0.120383 4 6 0 -0.768255 0.727452 0.196854 5 6 0 -2.048372 1.292716 0.117246 6 6 0 -3.169933 0.476713 -0.037149 7 1 0 0.937133 -1.484507 1.341213 8 1 0 -3.887555 -1.548907 -0.257838 9 1 0 -1.630782 -2.561294 -0.122006 10 6 0 0.728264 -1.302588 0.262557 11 6 0 0.442242 1.608721 0.319672 12 1 0 -2.169151 2.373881 0.174290 13 1 0 -4.162880 0.918673 -0.091358 14 1 0 0.251929 2.660453 0.024857 15 16 0 2.120928 -0.326260 -0.447463 16 8 0 1.426016 1.179930 -0.628883 17 8 0 3.093879 -0.290359 0.649420 18 1 0 0.875240 1.599558 1.339703 19 1 0 0.769820 -2.305585 -0.199221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252205 0.6882200 0.5677702 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 341.2399120884 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000297 -0.000534 -0.000669 Ang= -0.10 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) = -0.788210871938E-01 A.U. after 15 cycles NFock= 14 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 -0.000249905 -0.000073648 -0.000026999 2 6 0.000424901 0.000062506 -0.000125012 3 6 -0.000173619 -0.000344332 -0.000508491 4 6 0.000460296 0.000272615 0.000256968 5 6 0.000014861 -0.000228185 -0.000041799 6 6 0.000122829 0.000026226 0.000004978 7 1 0.000252570 0.000665678 0.000044518 8 1 0.000014673 0.000059135 0.000016386 9 1 -0.000063505 -0.000023739 0.000014289 10 6 0.000340157 0.000711037 0.000674109 11 6 -0.000856746 0.000228286 0.000893216 12 1 -0.000005570 0.000062981 0.000016673 13 1 -0.000063114 -0.000015122 -0.000010389 14 1 -0.000024479 -0.000147457 -0.000360476 15 16 0.001697034 -0.003012912 0.001047167 16 8 -0.001411442 0.002641479 -0.000589286 17 8 -0.000095106 -0.000095285 -0.000467828 18 1 -0.000014720 -0.000351513 -0.000222120 19 1 -0.000369114 -0.000437750 -0.000615906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012912 RMS 0.000699931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011120 RMS 0.000370579 Search for a local minimum. Step number 33 out of a maximum of 109 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 26 27 28 29 30 31 32 33 DE= -5.36D-05 DEPred=-1.21D-05 R= 4.43D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 4.0452D+00 4.3426D-01 Trust test= 4.43D+00 RLast= 1.45D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00126 0.00662 0.01798 0.01884 0.01946 Eigenvalues --- 0.02023 0.02080 0.02125 0.02155 0.02201 Eigenvalues --- 0.02294 0.03528 0.03690 0.04459 0.06133 Eigenvalues --- 0.07038 0.08027 0.08973 0.09059 0.12478 Eigenvalues --- 0.15158 0.15757 0.16001 0.16010 0.16133 Eigenvalues --- 0.19624 0.20554 0.21966 0.22703 0.23001 Eigenvalues --- 0.23870 0.27861 0.29014 0.31545 0.32546 Eigenvalues --- 0.33511 0.33685 0.33702 0.33812 0.35098 Eigenvalues --- 0.38656 0.39967 0.40979 0.42420 0.42906 Eigenvalues --- 0.44976 0.46162 0.48776 0.51609 0.70607 Eigenvalues --- 0.95885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.76396562D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.24195 -6.46287 2.01919 2.59459 -1.39286 Iteration 1 RMS(Cart)= 0.03530923 RMS(Int)= 0.00077761 Iteration 2 RMS(Cart)= 0.00096539 RMS(Int)= 0.00011917 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00011917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 0.00015 0.00058 -0.00017 0.00042 2.63607 R2 2.64517 -0.00007 0.00028 -0.00023 0.00010 2.64527 R3 2.05862 -0.00006 -0.00034 0.00013 -0.00022 2.05840 R4 2.65852 -0.00010 -0.00087 -0.00006 -0.00095 2.65757 R5 2.05696 -0.00001 0.00001 0.00006 0.00008 2.05704 R6 2.66051 0.00015 0.00173 -0.00080 0.00087 2.66138 R7 2.80573 -0.00008 -0.00088 -0.00053 -0.00150 2.80424 R8 2.64869 0.00000 -0.00043 -0.00035 -0.00080 2.64789 R9 2.83901 -0.00020 0.00002 -0.00016 -0.00006 2.83894 R10 2.63723 -0.00003 -0.00012 0.00001 -0.00008 2.63716 R11 2.05864 0.00006 0.00022 -0.00032 -0.00010 2.05854 R12 2.05643 0.00006 0.00042 -0.00022 0.00020 2.05663 R13 2.10450 0.00008 -0.00278 0.00129 -0.00148 2.10301 R14 3.48287 -0.00086 0.00476 -0.00085 0.00381 3.48669 R15 2.08810 0.00051 -0.00229 0.00060 -0.00169 2.08641 R16 2.09519 -0.00001 0.00120 0.00026 0.00146 2.09665 R17 2.70662 0.00056 0.00255 -0.00166 0.00099 2.70761 R18 2.09413 -0.00026 -0.00118 0.00050 -0.00068 2.09345 R19 3.15331 0.00301 0.00497 0.00202 0.00702 3.16033 R20 2.77158 -0.00042 -0.00079 -0.00001 -0.00080 2.77078 A1 2.09786 -0.00006 -0.00008 0.00002 -0.00005 2.09781 A2 2.09248 0.00005 0.00112 -0.00012 0.00100 2.09348 A3 2.09284 0.00001 -0.00104 0.00010 -0.00095 2.09189 A4 2.10230 -0.00001 -0.00183 -0.00003 -0.00194 2.10036 A5 2.08944 -0.00006 0.00034 0.00031 0.00069 2.09013 A6 2.09142 0.00008 0.00149 -0.00028 0.00124 2.09267 A7 2.07890 0.00011 0.00270 -0.00014 0.00265 2.08155 A8 2.08488 -0.00026 0.00649 0.00050 0.00726 2.09213 A9 2.11889 0.00015 -0.00913 -0.00038 -0.00987 2.10903 A10 2.09621 -0.00018 -0.00192 0.00042 -0.00148 2.09473 A11 2.08749 0.00024 -0.00367 -0.00050 -0.00440 2.08308 A12 2.09898 -0.00006 0.00536 0.00012 0.00567 2.10465 A13 2.09956 0.00011 -0.00004 -0.00024 -0.00032 2.09924 A14 2.09270 -0.00008 -0.00097 0.00023 -0.00071 2.09199 A15 2.09092 -0.00003 0.00100 0.00001 0.00104 2.09196 A16 2.09137 0.00004 0.00114 -0.00004 0.00112 2.09248 A17 2.09586 -0.00004 -0.00157 0.00011 -0.00147 2.09439 A18 2.09595 0.00000 0.00043 -0.00007 0.00035 2.09630 A19 1.90828 0.00023 0.00332 0.00064 0.00406 1.91234 A20 2.00053 0.00036 -0.00827 -0.00102 -0.00976 1.99077 A21 1.96180 -0.00067 0.00542 0.00034 0.00596 1.96776 A22 1.89436 -0.00046 -0.00039 0.00047 0.00016 1.89452 A23 1.82290 0.00050 -0.00277 -0.00005 -0.00297 1.81994 A24 1.97839 0.00005 -0.00254 0.00112 -0.00136 1.97702 A25 1.90041 -0.00011 -0.00201 0.00083 -0.00126 1.89915 A26 1.79855 -0.00004 -0.00047 0.00024 -0.00016 1.79838 A27 1.89618 0.00032 0.00524 -0.00227 0.00296 1.89913 A28 1.91638 0.00004 -0.00195 0.00064 -0.00131 1.91506 A29 1.77763 -0.00018 -0.00193 0.00001 -0.00258 1.77505 A30 1.79889 0.00019 -0.00148 0.00020 -0.00118 1.79771 A31 1.91291 0.00014 0.00423 -0.00095 0.00339 1.91630 A32 2.07632 -0.00042 0.00242 0.00143 0.00354 2.07986 A33 3.96232 -0.00032 -0.00285 -0.00068 -0.00380 3.95852 A34 3.87457 0.00038 0.00270 -0.00115 0.00159 3.87616 A35 2.13610 -0.00019 0.00201 -0.00092 0.00114 2.13724 A36 2.20001 -0.00003 0.00417 -0.00157 0.00258 2.20259 D1 0.00452 -0.00002 0.00098 -0.00009 0.00090 0.00542 D2 3.13797 -0.00001 0.00098 -0.00053 0.00045 3.13842 D3 -3.13580 -0.00001 0.00164 -0.00033 0.00132 -3.13448 D4 -0.00236 0.00000 0.00164 -0.00077 0.00088 -0.00148 D5 0.01051 -0.00001 0.00019 0.00035 0.00054 0.01105 D6 -3.13650 0.00000 -0.00061 0.00051 -0.00011 -3.13661 D7 -3.13236 -0.00002 -0.00048 0.00059 0.00012 -3.13224 D8 0.00382 -0.00001 -0.00128 0.00075 -0.00053 0.00330 D9 -0.01672 0.00003 -0.00125 -0.00037 -0.00164 -0.01836 D10 3.09097 0.00000 0.00053 -0.00109 -0.00053 3.09044 D11 3.13303 0.00002 -0.00124 0.00007 -0.00119 3.13184 D12 -0.04246 0.00000 0.00053 -0.00065 -0.00008 -0.04255 D13 0.01406 -0.00002 0.00035 0.00057 0.00093 0.01499 D14 -3.09340 -0.00006 0.00824 -0.00089 0.00738 -3.08602 D15 -3.09295 0.00001 -0.00179 0.00129 -0.00053 -3.09348 D16 0.08278 -0.00002 0.00610 -0.00017 0.00591 0.08869 D17 -1.58780 -0.00033 -0.05707 -0.00481 -0.06195 -1.64974 D18 2.56424 -0.00016 -0.05331 -0.00520 -0.05839 2.50585 D19 0.42815 0.00003 -0.05532 -0.00428 -0.05953 0.36862 D20 1.51909 -0.00036 -0.05499 -0.00554 -0.06056 1.45853 D21 -0.61205 -0.00019 -0.05123 -0.00593 -0.05701 -0.66906 D22 -2.74815 0.00000 -0.05324 -0.00501 -0.05815 -2.80630 D23 0.00077 0.00000 0.00083 -0.00032 0.00052 0.00129 D24 -3.13893 -0.00001 0.00174 -0.00104 0.00070 -3.13823 D25 3.10800 0.00004 -0.00733 0.00115 -0.00621 3.10179 D26 -0.03171 0.00003 -0.00643 0.00043 -0.00602 -0.03773 D27 2.79343 0.00002 0.01639 0.00326 0.01962 2.81304 D28 0.80277 0.00011 0.01966 0.00181 0.02137 0.82414 D29 -0.31397 -0.00002 0.02445 0.00178 0.02624 -0.28773 D30 -2.30463 0.00007 0.02772 0.00033 0.02800 -2.27663 D31 -0.01313 0.00002 -0.00109 -0.00015 -0.00125 -0.01438 D32 3.13387 0.00000 -0.00028 -0.00031 -0.00059 3.13328 D33 3.12657 0.00003 -0.00199 0.00057 -0.00143 3.12514 D34 -0.00961 0.00001 -0.00119 0.00041 -0.00078 -0.01039 D35 0.27764 0.00005 0.06447 0.00972 0.07418 0.35181 D36 2.26062 0.00020 0.06789 0.00877 0.07656 2.33717 D37 -1.86106 -0.00015 0.06615 0.00923 0.07550 -1.78556 D38 0.12192 0.00000 0.06957 0.00828 0.07788 0.19980 D39 -1.14519 0.00036 0.00860 0.00459 0.01329 -1.13189 D40 3.03278 0.00037 0.01273 0.00277 0.01555 3.04833 D41 1.01505 0.00001 0.00780 0.00497 0.01281 1.02786 D42 0.58264 -0.00020 -0.04648 -0.00944 -0.05598 0.52666 D43 -1.31387 -0.00037 -0.04539 -0.00935 -0.05467 -1.36854 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.194586 0.001800 NO RMS Displacement 0.035431 0.001200 NO Predicted change in Energy=-3.975026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.829318 -2.123959 -0.095484 2 6 0 -3.437861 -2.222516 -0.092700 3 6 0 -2.643937 -1.065881 0.005449 4 6 0 -3.268996 0.194045 0.078358 5 6 0 -4.667265 0.284366 0.070930 6 6 0 -5.446542 -0.870684 -0.006999 7 1 0 -0.840905 -1.188020 1.137252 8 1 0 -5.438096 -3.024529 -0.165101 9 1 0 -2.965436 -3.200962 -0.158844 10 6 0 -1.166506 -1.187133 0.073084 11 6 0 -2.422946 1.435044 0.110609 12 1 0 -5.148030 1.260410 0.124260 13 1 0 -6.532422 -0.797843 -0.004760 14 1 0 -2.981672 2.353787 -0.162756 15 16 0 -0.260316 0.151205 -0.816844 16 8 0 -1.428862 1.343379 -0.917168 17 8 0 0.771898 0.547412 0.146170 18 1 0 -1.933086 1.593407 1.091523 19 1 0 -0.798481 -2.148941 -0.325012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394946 0.000000 3 C 2.430146 1.406326 0.000000 4 C 2.799637 2.428485 1.408343 0.000000 5 C 2.419501 2.796903 2.433375 1.401203 0.000000 6 C 1.399818 2.422724 2.809422 2.425415 1.395524 7 H 4.278207 3.054037 2.132327 2.987806 4.236271 8 H 1.089258 2.156248 3.416535 3.888892 3.405683 9 H 2.153603 1.088539 2.165392 3.416794 3.885425 10 C 3.784475 2.501710 1.483940 2.515580 3.797450 11 C 4.301116 3.801201 2.512871 1.502305 2.522420 12 H 3.406438 3.886197 3.419976 2.161021 1.089331 13 H 2.160411 3.407893 3.897726 3.411847 2.157711 14 H 4.844433 4.599518 3.440420 2.192072 2.679242 15 S 5.154853 4.031839 2.799842 3.139328 4.497453 16 O 4.925516 4.175097 2.851695 2.387077 3.547549 17 O 6.210333 5.044961 3.780270 4.056882 5.446040 18 H 4.859625 4.269426 2.959168 2.183889 3.198583 19 H 4.037444 2.650606 2.165163 3.428664 4.587510 6 7 8 9 10 6 C 0.000000 7 H 4.756248 0.000000 8 H 2.159656 5.118891 0.000000 9 H 3.407218 3.200849 2.478954 0.000000 10 C 4.292465 1.112866 4.656096 2.710248 0.000000 11 C 3.804253 3.230683 5.390263 4.675409 2.907896 12 H 2.155900 5.056905 4.304483 4.974706 4.673930 13 H 1.088323 5.818057 2.486240 4.303732 5.380582 14 H 4.061657 4.337891 5.912724 5.554774 3.986046 15 S 5.347621 2.439077 6.108966 4.357483 1.845075 16 O 4.676777 3.312750 5.976470 4.856661 2.730004 17 O 6.379925 2.568093 7.170751 5.301982 2.602191 18 H 4.429770 2.988525 5.932076 5.061139 3.058801 19 H 4.831101 1.750253 4.724220 2.414551 1.104082 11 12 13 14 15 11 C 0.000000 12 H 2.730708 0.000000 13 H 4.678342 2.483867 0.000000 14 H 1.109501 2.443554 4.750322 0.000000 15 S 2.680556 5.099585 6.395271 3.561598 0.000000 16 O 1.432805 3.863117 5.609247 2.000321 1.672377 17 O 3.316049 5.962750 7.428700 4.177046 1.466233 18 H 1.107806 3.373774 5.298472 1.803032 2.918899 19 H 3.958989 5.544736 5.899670 5.006716 2.412921 16 17 18 19 16 O 0.000000 17 O 2.570523 0.000000 18 H 2.086047 3.050366 0.000000 19 H 3.597823 3.155697 4.159214 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 -3.006210 -0.921337 -0.148882 2 6 0 -1.734423 -1.485694 -0.049222 3 6 0 -0.607249 -0.667342 0.144509 4 6 0 -0.774310 0.729310 0.214371 5 6 0 -2.054898 1.288262 0.109314 6 6 0 -3.169397 0.466291 -0.063152 7 1 0 0.953372 -1.401421 1.398468 8 1 0 -3.875579 -1.561744 -0.292266 9 1 0 -1.616117 -2.565850 -0.113904 10 6 0 0.732401 -1.282651 0.314246 11 6 0 0.435433 1.609833 0.348989 12 1 0 -2.180825 2.369076 0.160543 13 1 0 -4.163610 0.902848 -0.136665 14 1 0 0.242881 2.665489 0.067023 15 16 0 2.104328 -0.324373 -0.462812 16 8 0 1.418293 1.193982 -0.607037 17 8 0 3.130097 -0.308339 0.584746 18 1 0 0.870794 1.585802 1.367379 19 1 0 0.784641 -2.309406 -0.088300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4276380 0.6879706 0.5674624 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 341.1667453310 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000168 -0.000812 -0.001110 Ang= -0.16 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) = -0.789082953821E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000208455 0.000077167 0.000015603 2 6 0.000421159 0.000139827 0.000006289 3 6 0.000177647 -0.000291508 -0.000458863 4 6 0.000342126 -0.000161813 -0.000039970 5 6 0.000113701 0.000177898 0.000042860 6 6 -0.000087434 -0.000195037 -0.000015883 7 1 0.000228417 0.000597745 0.000286172 8 1 0.000072507 -0.000041439 -0.000024161 9 1 -0.000050504 0.000068522 0.000022645 10 6 0.000598156 0.001055874 0.000370821 11 6 -0.000779531 0.000397020 0.000595268 12 1 -0.000123809 0.000063716 0.000020602 13 1 -0.000045636 0.000082541 -0.000000349 14 1 0.000318193 -0.000367593 -0.000166960 15 16 0.000823657 -0.002455984 0.001149020 16 8 -0.000825314 0.001757500 -0.000224830 17 8 -0.000408284 -0.000024695 -0.000551696 18 1 -0.000181900 -0.000218974 -0.000196116 19 1 -0.000384694 -0.000660767 -0.000830452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455984 RMS 0.000562837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854416 RMS 0.000301858 Search for a local minimum. Step number 34 out of a maximum of 109 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 28 29 30 31 32 33 34 DE= -8.72D-05 DEPred=-3.98D-05 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.0452D+00 6.9678D-01 Trust test= 2.19D+00 RLast= 2.32D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00109 0.00644 0.01799 0.01890 0.01945 Eigenvalues --- 0.02022 0.02079 0.02126 0.02155 0.02200 Eigenvalues --- 0.02295 0.03564 0.03744 0.04435 0.06124 Eigenvalues --- 0.06984 0.08049 0.08963 0.09259 0.12356 Eigenvalues --- 0.15099 0.15649 0.16001 0.16010 0.16100 Eigenvalues --- 0.18753 0.19743 0.21974 0.22513 0.22714 Eigenvalues --- 0.23886 0.27123 0.28933 0.31156 0.32211 Eigenvalues --- 0.33485 0.33684 0.33697 0.33807 0.35273 Eigenvalues --- 0.38202 0.39335 0.40738 0.42405 0.42970 Eigenvalues --- 0.44783 0.46104 0.48643 0.51362 0.54147 Eigenvalues --- 0.85779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.39484135D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20599 -2.31534 0.86841 0.54399 -0.30304 Iteration 1 RMS(Cart)= 0.01869919 RMS(Int)= 0.00024256 Iteration 2 RMS(Cart)= 0.00029100 RMS(Int)= 0.00003269 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63607 0.00019 0.00042 -0.00013 0.00029 2.63635 R2 2.64527 0.00000 -0.00026 0.00047 0.00020 2.64547 R3 2.05840 0.00000 -0.00021 0.00016 -0.00004 2.05836 R4 2.65757 -0.00029 -0.00045 -0.00007 -0.00050 2.65707 R5 2.05704 -0.00008 -0.00018 0.00003 -0.00015 2.05689 R6 2.66138 0.00007 -0.00013 0.00063 0.00053 2.66192 R7 2.80424 -0.00019 -0.00159 0.00124 -0.00032 2.80392 R8 2.64789 0.00010 -0.00051 0.00070 0.00019 2.64808 R9 2.83894 -0.00022 -0.00009 0.00000 -0.00010 2.83885 R10 2.63716 0.00012 0.00003 0.00010 0.00012 2.63728 R11 2.05854 0.00011 0.00053 -0.00016 0.00038 2.05891 R12 2.05663 0.00005 0.00034 -0.00007 0.00027 2.05690 R13 2.10301 0.00034 -0.00114 -0.00009 -0.00123 2.10179 R14 3.48669 -0.00125 0.00060 -0.00202 -0.00139 3.48529 R15 2.08641 0.00075 0.00217 -0.00072 0.00145 2.08786 R16 2.09665 -0.00042 -0.00068 0.00011 -0.00056 2.09609 R17 2.70761 0.00027 0.00259 -0.00173 0.00081 2.70842 R18 2.09345 -0.00029 -0.00159 0.00077 -0.00082 2.09263 R19 3.16033 0.00185 0.00878 0.00114 0.00989 3.17022 R20 2.77078 -0.00066 -0.00152 -0.00014 -0.00166 2.76912 A1 2.09781 0.00003 -0.00013 0.00031 0.00017 2.09799 A2 2.09348 -0.00010 -0.00011 -0.00020 -0.00031 2.09317 A3 2.09189 0.00007 0.00024 -0.00010 0.00014 2.09203 A4 2.10036 0.00007 -0.00062 0.00008 -0.00052 2.09984 A5 2.09013 -0.00005 -0.00009 0.00027 0.00017 2.09030 A6 2.09267 -0.00002 0.00070 -0.00035 0.00035 2.09301 A7 2.08155 -0.00006 0.00093 -0.00027 0.00063 2.08218 A8 2.09213 -0.00020 0.00371 -0.00023 0.00339 2.09552 A9 2.10903 0.00026 -0.00461 0.00051 -0.00397 2.10505 A10 2.09473 0.00008 -0.00056 0.00033 -0.00024 2.09449 A11 2.08308 0.00006 -0.00109 0.00025 -0.00074 2.08235 A12 2.10465 -0.00014 0.00153 -0.00052 0.00094 2.10559 A13 2.09924 -0.00005 0.00009 -0.00038 -0.00028 2.09896 A14 2.09199 0.00011 0.00001 0.00034 0.00034 2.09233 A15 2.09196 -0.00006 -0.00010 0.00004 -0.00007 2.09189 A16 2.09248 -0.00008 0.00027 -0.00004 0.00022 2.09270 A17 2.09439 0.00012 -0.00009 0.00012 0.00003 2.09442 A18 2.09630 -0.00004 -0.00017 -0.00008 -0.00025 2.09605 A19 1.91234 0.00017 0.00618 -0.00178 0.00437 1.91672 A20 1.99077 0.00013 -0.00660 -0.00054 -0.00703 1.98374 A21 1.96776 -0.00067 -0.00190 -0.00046 -0.00241 1.96534 A22 1.89452 -0.00031 -0.00158 0.00098 -0.00059 1.89394 A23 1.81994 0.00056 0.00307 0.00140 0.00448 1.82442 A24 1.97702 0.00019 0.00032 -0.00077 -0.00048 1.97654 A25 1.89915 -0.00017 -0.00036 0.00186 0.00151 1.90066 A26 1.79838 -0.00009 -0.00231 -0.00038 -0.00268 1.79571 A27 1.89913 0.00010 0.00415 -0.00120 0.00295 1.90208 A28 1.91506 0.00021 -0.00122 0.00040 -0.00084 1.91423 A29 1.77505 0.00003 -0.00055 0.00143 0.00098 1.77603 A30 1.79771 0.00019 0.00069 0.00130 0.00194 1.79966 A31 1.91630 -0.00009 -0.00062 -0.00088 -0.00152 1.91478 A32 2.07986 -0.00028 0.00043 0.00193 0.00231 2.08217 A33 3.95852 -0.00054 -0.00850 -0.00100 -0.00944 3.94909 A34 3.87616 0.00030 0.00447 -0.00197 0.00246 3.87862 A35 2.13724 -0.00021 -0.00459 0.00011 -0.00450 2.13274 A36 2.20259 -0.00009 0.00243 -0.00137 0.00107 2.20366 D1 0.00542 -0.00002 0.00000 -0.00064 -0.00064 0.00478 D2 3.13842 0.00000 -0.00072 0.00024 -0.00047 3.13795 D3 -3.13448 -0.00003 0.00030 -0.00095 -0.00066 -3.13514 D4 -0.00148 0.00000 -0.00042 -0.00007 -0.00048 -0.00197 D5 0.01105 -0.00001 0.00077 -0.00012 0.00065 0.01169 D6 -3.13661 0.00001 0.00046 0.00005 0.00051 -3.13610 D7 -3.13224 0.00000 0.00047 0.00019 0.00066 -3.13157 D8 0.00330 0.00001 0.00016 0.00036 0.00052 0.00382 D9 -0.01836 0.00004 -0.00139 0.00095 -0.00042 -0.01878 D10 3.09044 0.00004 -0.00023 0.00127 0.00106 3.09150 D11 3.13184 0.00002 -0.00066 0.00007 -0.00059 3.13125 D12 -0.04255 0.00001 0.00050 0.00038 0.00089 -0.04166 D13 0.01499 -0.00003 0.00201 -0.00051 0.00148 0.01647 D14 -3.08602 -0.00010 0.00471 -0.00219 0.00253 -3.08349 D15 -3.09348 -0.00002 0.00068 -0.00081 -0.00015 -3.09363 D16 0.08869 -0.00008 0.00338 -0.00249 0.00090 0.08959 D17 -1.64974 -0.00029 -0.03287 0.00026 -0.03263 -1.68237 D18 2.50585 -0.00010 -0.03089 0.00069 -0.03023 2.47563 D19 0.36862 0.00011 -0.02630 0.00059 -0.02573 0.34288 D20 1.45853 -0.00030 -0.03158 0.00056 -0.03104 1.42749 D21 -0.66906 -0.00011 -0.02960 0.00100 -0.02864 -0.69770 D22 -2.80630 0.00010 -0.02502 0.00089 -0.02414 -2.83044 D23 0.00129 0.00000 -0.00125 -0.00024 -0.00148 -0.00019 D24 -3.13823 -0.00002 -0.00157 0.00041 -0.00116 -3.13939 D25 3.10179 0.00007 -0.00410 0.00147 -0.00259 3.09920 D26 -0.03773 0.00005 -0.00442 0.00213 -0.00226 -0.03999 D27 2.81304 -0.00004 0.00699 -0.00049 0.00648 2.81952 D28 0.82414 0.00006 0.00986 -0.00075 0.00909 0.83323 D29 -0.28773 -0.00011 0.00979 -0.00219 0.00756 -0.28017 D30 -2.27663 -0.00001 0.01266 -0.00245 0.01018 -2.26645 D31 -0.01438 0.00002 -0.00015 0.00056 0.00042 -0.01396 D32 3.13328 0.00001 0.00016 0.00040 0.00056 3.13384 D33 3.12514 0.00004 0.00017 -0.00009 0.00010 3.12523 D34 -0.01039 0.00002 0.00048 -0.00026 0.00023 -0.01015 D35 0.35181 0.00002 0.03941 0.00383 0.04326 0.39508 D36 2.33717 -0.00001 0.03878 0.00380 0.04260 2.37978 D37 -1.78556 -0.00005 0.03709 0.00577 0.04283 -1.74272 D38 0.19980 -0.00008 0.03646 0.00574 0.04218 0.24198 D39 -1.13189 0.00029 0.01181 0.00691 0.01866 -1.11323 D40 3.04833 0.00019 0.01285 0.00713 0.01993 3.06826 D41 1.02786 0.00002 0.00979 0.00852 0.01828 1.04614 D42 0.52666 -0.00015 -0.03245 -0.00761 -0.04009 0.48656 D43 -1.36854 -0.00034 -0.03274 -0.00940 -0.04218 -1.41072 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.111207 0.001800 NO RMS Displacement 0.018737 0.001200 NO Predicted change in Energy=-1.165070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828989 -2.124464 -0.104782 2 6 0 -3.437414 -2.222933 -0.093849 3 6 0 -2.644959 -1.066358 0.012713 4 6 0 -3.270538 0.193648 0.085244 5 6 0 -4.668876 0.283637 0.070868 6 6 0 -5.447130 -0.871590 -0.015391 7 1 0 -0.840594 -1.151564 1.150561 8 1 0 -5.436946 -3.024983 -0.181515 9 1 0 -2.964369 -3.200969 -0.160304 10 6 0 -1.167604 -1.181854 0.087936 11 6 0 -2.423841 1.433983 0.123128 12 1 0 -5.150605 1.259385 0.124986 13 1 0 -6.533167 -0.799022 -0.019062 14 1 0 -2.982725 2.353929 -0.144601 15 16 0 -0.273813 0.139426 -0.837773 16 8 0 -1.432207 1.350839 -0.908330 17 8 0 0.793541 0.529583 0.087321 18 1 0 -1.930748 1.584489 1.103168 19 1 0 -0.797797 -2.152594 -0.288355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.429687 1.406060 0.000000 4 C 2.799736 2.428948 1.408625 0.000000 5 C 2.419802 2.797593 2.433539 1.401305 0.000000 6 C 1.399922 2.423065 2.809072 2.425368 1.395589 7 H 4.292985 3.072436 2.134875 2.974748 4.228627 8 H 1.089236 2.156177 3.416011 3.888968 3.405965 9 H 2.153777 1.088458 2.165299 3.417230 3.886035 10 C 3.785683 2.503783 1.483771 2.512835 3.795637 11 C 4.301073 3.800980 2.512527 1.502252 2.523135 12 H 3.406856 3.887088 3.420519 2.161487 1.089530 13 H 2.160640 3.408343 3.897517 3.411894 2.157734 14 H 4.844201 4.599673 3.440523 2.191456 2.678739 15 S 5.139271 4.017777 2.792772 3.136122 4.490324 16 O 4.925601 4.178047 2.856909 2.388669 3.545952 17 O 6.220427 5.050757 3.791553 4.077940 5.467976 18 H 4.859555 4.266070 2.954011 2.183035 3.202375 19 H 4.035468 2.647708 2.163922 3.429122 4.587976 6 7 8 9 10 6 C 0.000000 7 H 4.760043 0.000000 8 H 2.159816 5.139123 0.000000 9 H 3.407507 3.229373 2.478923 0.000000 10 C 4.292002 1.112217 4.658005 2.714188 0.000000 11 C 3.804619 3.201147 5.390175 4.674964 2.902063 12 H 2.156082 5.043875 4.304852 4.975518 4.671757 13 H 1.088465 5.822173 2.486563 4.304140 5.380267 14 H 4.061275 4.307511 5.912467 5.554951 3.981268 15 S 5.334948 2.437492 6.091150 4.342384 1.844337 16 O 4.675054 3.294094 5.976120 4.860660 2.734427 17 O 6.396859 2.574321 7.178174 5.300964 2.602903 18 H 4.432656 2.945618 5.932206 5.056218 3.043967 19 H 4.830297 1.753389 4.721672 2.410295 1.104848 11 12 13 14 15 11 C 0.000000 12 H 2.732348 0.000000 13 H 4.679005 2.483801 0.000000 14 H 1.109203 2.443441 4.750000 0.000000 15 S 2.687347 5.095519 6.382044 3.566892 0.000000 16 O 1.433233 3.860387 5.606469 1.998394 1.677610 17 O 3.342270 5.988898 7.446956 4.200263 1.465355 18 H 1.107371 3.380830 5.303092 1.804334 2.932727 19 H 3.959403 5.546115 5.899080 5.010322 2.414493 16 17 18 19 16 O 0.000000 17 O 2.572885 0.000000 18 H 2.085487 3.092979 0.000000 19 H 3.613985 3.141268 4.145564 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 -3.000802 -0.928024 -0.159630 2 6 0 -1.728464 -1.488708 -0.045232 3 6 0 -0.606236 -0.666359 0.158117 4 6 0 -0.777608 0.730335 0.222177 5 6 0 -2.058848 1.285320 0.103562 6 6 0 -3.168975 0.459386 -0.078424 7 1 0 0.964766 -1.357778 1.427599 8 1 0 -3.866596 -1.571381 -0.311050 9 1 0 -1.606372 -2.568587 -0.106038 10 6 0 0.735600 -1.272173 0.342619 11 6 0 0.429259 1.613598 0.363879 12 1 0 -2.188836 2.366013 0.151336 13 1 0 -4.163791 0.892914 -0.162994 14 1 0 0.234797 2.668946 0.083242 15 16 0 2.093502 -0.324728 -0.469802 16 8 0 1.417571 1.205920 -0.590687 17 8 0 3.149452 -0.319815 0.546175 18 1 0 0.861400 1.585689 1.383067 19 1 0 0.788866 -2.309251 -0.034636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250577 0.6881683 0.5672247 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 341.0882910065 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000383 -0.000694 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789563824783E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.000199983 0.000179407 0.000028831 2 6 0.000377012 0.000199653 0.000041815 3 6 0.000064770 0.000035328 -0.000197293 4 6 0.000027962 -0.000326590 -0.000124862 5 6 0.000261547 0.000212401 0.000022227 6 6 -0.000068169 -0.000296064 -0.000010370 7 1 0.000126077 0.000249279 0.000400899 8 1 0.000045602 -0.000037549 -0.000014235 9 1 -0.000030633 0.000039124 0.000030890 10 6 0.000207600 0.000856201 -0.000250239 11 6 -0.000076133 0.000111076 0.000080919 12 1 -0.000050059 -0.000022707 0.000001359 13 1 0.000018211 0.000057618 0.000000558 14 1 0.000214199 -0.000154930 0.000004801 15 16 -0.000170349 -0.001014197 0.000565833 16 8 -0.000192480 0.000271086 0.000179627 17 8 -0.000232414 0.000041531 -0.000220983 18 1 -0.000170440 -0.000085858 -0.000098489 19 1 -0.000152319 -0.000314812 -0.000441289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014197 RMS 0.000258363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970068 RMS 0.000157902 Search for a local minimum. Step number 35 out of a maximum of 109 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 31 32 33 34 35 DE= -4.81D-05 DEPred=-1.17D-06 R= 4.13D+01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.0452D+00 3.9653D-01 Trust test= 4.13D+01 RLast= 1.32D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00138 0.00616 0.01791 0.01888 0.01944 Eigenvalues --- 0.02022 0.02087 0.02128 0.02155 0.02201 Eigenvalues --- 0.02297 0.03542 0.03673 0.04408 0.05854 Eigenvalues --- 0.06383 0.08115 0.08945 0.09115 0.12630 Eigenvalues --- 0.13306 0.15876 0.16001 0.16009 0.16128 Eigenvalues --- 0.17475 0.19712 0.21961 0.22677 0.22773 Eigenvalues --- 0.23934 0.24713 0.28664 0.29794 0.32384 Eigenvalues --- 0.33501 0.33680 0.33686 0.33727 0.34358 Eigenvalues --- 0.36451 0.38956 0.39908 0.41874 0.42547 Eigenvalues --- 0.43127 0.45307 0.46309 0.48870 0.51663 Eigenvalues --- 0.78223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.34468784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35212 -0.02838 -1.29104 1.70948 -0.74218 Iteration 1 RMS(Cart)= 0.00713155 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00004199 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00012 0.00008 0.00018 0.00026 2.63661 R2 2.64547 -0.00014 -0.00010 -0.00027 -0.00037 2.64510 R3 2.05836 0.00001 0.00007 -0.00002 0.00005 2.05841 R4 2.65707 -0.00033 0.00020 -0.00074 -0.00053 2.65654 R5 2.05689 -0.00005 -0.00011 -0.00002 -0.00013 2.05676 R6 2.66192 -0.00029 -0.00021 -0.00032 -0.00052 2.66140 R7 2.80392 -0.00029 -0.00037 -0.00023 -0.00059 2.80333 R8 2.64808 -0.00013 -0.00025 -0.00019 -0.00044 2.64764 R9 2.83885 -0.00015 0.00001 -0.00010 -0.00010 2.83874 R10 2.63728 0.00013 0.00020 0.00018 0.00037 2.63765 R11 2.05891 0.00000 0.00029 -0.00022 0.00007 2.05898 R12 2.05690 -0.00001 0.00009 -0.00010 0.00000 2.05690 R13 2.10179 0.00043 -0.00026 0.00081 0.00055 2.10233 R14 3.48529 -0.00097 -0.00107 -0.00120 -0.00226 3.48303 R15 2.08786 0.00038 0.00158 0.00012 0.00170 2.08956 R16 2.09609 -0.00024 -0.00113 0.00042 -0.00072 2.09537 R17 2.70842 -0.00017 0.00023 -0.00045 -0.00024 2.70818 R18 2.09263 -0.00017 -0.00047 0.00000 -0.00047 2.09216 R19 3.17022 0.00021 0.00372 0.00013 0.00384 3.17406 R20 2.76912 -0.00030 -0.00077 0.00024 -0.00053 2.76859 A1 2.09799 -0.00002 0.00014 -0.00003 0.00012 2.09810 A2 2.09317 -0.00005 -0.00062 0.00002 -0.00060 2.09257 A3 2.09203 0.00007 0.00048 0.00000 0.00048 2.09251 A4 2.09984 0.00003 0.00007 -0.00011 -0.00003 2.09981 A5 2.09030 -0.00003 -0.00002 -0.00005 -0.00008 2.09022 A6 2.09301 -0.00001 -0.00005 0.00016 0.00011 2.09312 A7 2.08218 0.00001 -0.00047 0.00031 -0.00017 2.08201 A8 2.09552 -0.00015 0.00145 -0.00021 0.00120 2.09672 A9 2.10505 0.00014 -0.00097 -0.00010 -0.00103 2.10402 A10 2.09449 0.00011 0.00059 -0.00002 0.00057 2.09506 A11 2.08235 -0.00010 -0.00028 -0.00064 -0.00088 2.08147 A12 2.10559 -0.00001 -0.00030 0.00069 0.00037 2.10596 A13 2.09896 -0.00006 -0.00020 -0.00015 -0.00035 2.09861 A14 2.09233 0.00008 0.00053 0.00011 0.00064 2.09297 A15 2.09189 -0.00003 -0.00033 0.00003 -0.00029 2.09160 A16 2.09270 -0.00008 -0.00014 0.00001 -0.00013 2.09257 A17 2.09442 0.00010 0.00050 0.00005 0.00055 2.09497 A18 2.09605 -0.00002 -0.00036 -0.00006 -0.00042 2.09563 A19 1.91672 0.00003 0.00243 0.00004 0.00245 1.91917 A20 1.98374 0.00008 -0.00335 0.00035 -0.00293 1.98082 A21 1.96534 -0.00031 -0.00184 -0.00036 -0.00223 1.96312 A22 1.89394 -0.00008 0.00003 0.00040 0.00042 1.89436 A23 1.82442 0.00028 0.00302 -0.00030 0.00275 1.82717 A24 1.97654 0.00013 0.00086 0.00045 0.00130 1.97784 A25 1.90066 -0.00009 0.00018 0.00017 0.00034 1.90099 A26 1.79571 -0.00005 -0.00164 0.00070 -0.00094 1.79477 A27 1.90208 -0.00003 0.00037 -0.00007 0.00029 1.90237 A28 1.91423 0.00017 0.00041 0.00002 0.00044 1.91467 A29 1.77603 -0.00001 0.00068 -0.00042 0.00033 1.77636 A30 1.79966 0.00010 0.00088 0.00061 0.00146 1.80112 A31 1.91478 -0.00014 -0.00177 -0.00072 -0.00249 1.91229 A32 2.08217 -0.00003 0.00041 0.00045 0.00087 2.08304 A33 3.94909 -0.00022 -0.00518 -0.00001 -0.00515 3.94393 A34 3.87862 0.00010 0.00122 0.00038 0.00159 3.88021 A35 2.13274 -0.00015 -0.00373 -0.00023 -0.00395 2.12879 A36 2.20366 -0.00008 0.00055 -0.00119 -0.00062 2.20304 D1 0.00478 -0.00001 -0.00056 0.00012 -0.00044 0.00434 D2 3.13795 0.00000 -0.00065 -0.00023 -0.00087 3.13708 D3 -3.13514 -0.00001 -0.00062 0.00003 -0.00059 -3.13573 D4 -0.00197 -0.00001 -0.00071 -0.00032 -0.00102 -0.00299 D5 0.01169 -0.00001 0.00062 -0.00065 -0.00003 0.01167 D6 -3.13610 0.00000 0.00061 -0.00038 0.00023 -3.13586 D7 -3.13157 -0.00001 0.00068 -0.00056 0.00012 -3.13145 D8 0.00382 0.00001 0.00067 -0.00029 0.00038 0.00420 D9 -0.01878 0.00003 -0.00040 0.00084 0.00045 -0.01833 D10 3.09150 0.00003 -0.00014 0.00060 0.00046 3.09196 D11 3.13125 0.00002 -0.00031 0.00119 0.00088 3.13213 D12 -0.04166 0.00002 -0.00005 0.00095 0.00089 -0.04076 D13 0.01647 -0.00003 0.00131 -0.00129 0.00001 0.01648 D14 -3.08349 -0.00009 0.00038 -0.00197 -0.00158 -3.08506 D15 -3.09363 -0.00002 0.00101 -0.00105 -0.00004 -3.09367 D16 0.08959 -0.00008 0.00008 -0.00173 -0.00163 0.08797 D17 -1.68237 -0.00010 -0.01068 0.00052 -0.01015 -1.69252 D18 2.47563 -0.00007 -0.01019 -0.00028 -0.01047 2.46515 D19 0.34288 0.00008 -0.00647 -0.00005 -0.00652 0.33636 D20 1.42749 -0.00010 -0.01041 0.00028 -0.01013 1.41737 D21 -0.69770 -0.00008 -0.00993 -0.00051 -0.01045 -0.70814 D22 -2.83044 0.00007 -0.00620 -0.00029 -0.00650 -2.83693 D23 -0.00019 0.00001 -0.00126 0.00079 -0.00047 -0.00066 D24 -3.13939 -0.00001 -0.00155 0.00085 -0.00069 -3.14008 D25 3.09920 0.00007 -0.00034 0.00144 0.00110 3.10031 D26 -0.03999 0.00005 -0.00063 0.00151 0.00088 -0.03911 D27 2.81952 -0.00002 0.00210 0.00267 0.00476 2.82428 D28 0.83323 0.00003 0.00351 0.00146 0.00497 0.83820 D29 -0.28017 -0.00008 0.00117 0.00201 0.00316 -0.27701 D30 -2.26645 -0.00003 0.00258 0.00079 0.00337 -2.26308 D31 -0.01396 0.00001 0.00029 0.00019 0.00048 -0.01348 D32 3.13384 0.00000 0.00030 -0.00008 0.00022 3.13405 D33 3.12523 0.00003 0.00058 0.00012 0.00071 3.12594 D34 -0.01015 0.00002 0.00059 -0.00015 0.00044 -0.00971 D35 0.39508 0.00007 0.01521 0.00234 0.01755 0.41262 D36 2.37978 -0.00005 0.01383 0.00162 0.01546 2.39523 D37 -1.74272 0.00004 0.01432 0.00176 0.01607 -1.72666 D38 0.24198 -0.00008 0.01294 0.00104 0.01397 0.25595 D39 -1.11323 0.00007 0.00686 0.00079 0.00761 -1.10562 D40 3.06826 -0.00001 0.00666 -0.00019 0.00645 3.07472 D41 1.04614 -0.00003 0.00690 -0.00047 0.00641 1.05255 D42 0.48656 -0.00008 -0.01426 -0.00253 -0.01684 0.46973 D43 -1.41072 -0.00013 -0.01495 -0.00278 -0.01776 -1.42849 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.043561 0.001800 NO RMS Displacement 0.007139 0.001200 NO Predicted change in Energy=-6.567383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828637 -2.124442 -0.107580 2 6 0 -3.436935 -2.222631 -0.093329 3 6 0 -2.645171 -1.066092 0.015011 4 6 0 -3.271330 0.193379 0.086477 5 6 0 -4.669395 0.283531 0.069351 6 6 0 -5.447317 -0.871980 -0.019246 7 1 0 -0.839824 -1.138431 1.155436 8 1 0 -5.435690 -3.025436 -0.186268 9 1 0 -2.963642 -3.200579 -0.158177 10 6 0 -1.168119 -1.179400 0.093261 11 6 0 -2.424156 1.433196 0.128292 12 1 0 -5.151760 1.259012 0.123314 13 1 0 -6.533327 -0.799191 -0.025251 14 1 0 -2.981434 2.354767 -0.135597 15 16 0 -0.279676 0.134372 -0.845801 16 8 0 -1.433201 1.353877 -0.903944 17 8 0 0.800443 0.523667 0.064270 18 1 0 -1.930975 1.578557 1.108783 19 1 0 -0.798635 -2.153588 -0.277034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.429539 1.405778 0.000000 4 C 2.799135 2.428346 1.408350 0.000000 5 C 2.419710 2.797548 2.433499 1.401072 0.000000 6 C 1.399725 2.423094 2.809071 2.425095 1.395787 7 H 4.298612 3.078944 2.136605 2.971299 4.226958 8 H 1.089263 2.155958 3.415631 3.888394 3.406143 9 H 2.153796 1.088390 2.165053 3.416648 3.885922 10 C 3.785874 2.504131 1.483457 2.511587 3.794690 11 C 4.300461 3.799989 2.511597 1.502199 2.523153 12 H 3.406682 3.887082 3.420647 2.161700 1.089565 13 H 2.160795 3.408587 3.897514 3.411495 2.157656 14 H 4.845231 4.600200 3.440644 2.192021 2.679782 15 S 5.132276 4.011229 2.788848 3.134106 4.486577 16 O 4.925636 4.178930 2.858251 2.388809 3.544840 17 O 6.223227 5.051966 3.794998 4.085207 5.475108 18 H 4.856767 4.261692 2.949674 2.181829 3.202569 19 H 4.033669 2.645589 2.162784 3.428501 4.587190 6 7 8 9 10 6 C 0.000000 7 H 4.762339 0.000000 8 H 2.159954 5.146158 0.000000 9 H 3.407392 3.238617 2.478404 0.000000 10 C 4.291702 1.112507 4.658127 2.715196 0.000000 11 C 3.804618 3.190361 5.389590 4.673862 2.899054 12 H 2.156109 5.040417 4.304992 4.975445 4.670777 13 H 1.088463 5.824525 2.487348 4.304299 5.379969 14 H 4.062760 4.296009 5.913757 5.555421 3.978797 15 S 5.329207 2.436954 6.083078 4.335712 1.843140 16 O 4.674426 3.287057 5.976065 4.862252 2.735357 17 O 6.402290 2.577535 7.179711 5.299795 2.603173 18 H 4.431957 2.928278 5.929327 5.050913 3.036373 19 H 4.828998 1.756193 4.719178 2.407815 1.105748 11 12 13 14 15 11 C 0.000000 12 H 2.733165 0.000000 13 H 4.678934 2.483345 0.000000 14 H 1.108823 2.445001 4.751376 0.000000 15 S 2.689720 5.093250 6.375970 3.568478 0.000000 16 O 1.433106 3.859007 5.605273 1.997288 1.679641 17 O 3.351026 5.997744 7.452660 4.206598 1.465072 18 H 1.107122 3.383299 5.302957 1.804009 2.938172 19 H 3.958741 5.545793 5.897837 5.010976 2.414037 16 17 18 19 16 O 0.000000 17 O 2.572130 0.000000 18 H 2.085505 3.108769 0.000000 19 H 3.619116 3.137074 4.139032 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 -2.998426 -0.930367 -0.162895 2 6 0 -1.725798 -1.489514 -0.042671 3 6 0 -0.605430 -0.665676 0.162943 4 6 0 -0.778820 0.730631 0.223881 5 6 0 -2.059862 1.284347 0.100045 6 6 0 -3.168553 0.456782 -0.084779 7 1 0 0.969417 -1.342255 1.438552 8 1 0 -3.862553 -1.575462 -0.316618 9 1 0 -1.602493 -2.569359 -0.100321 10 6 0 0.736895 -1.267859 0.353162 11 6 0 0.426973 1.614532 0.370112 12 1 0 -2.191592 2.364940 0.146062 13 1 0 -4.163353 0.889486 -0.173616 14 1 0 0.233657 2.670327 0.091875 15 16 0 2.088660 -0.325418 -0.472490 16 8 0 1.417713 1.210405 -0.583255 17 8 0 3.156131 -0.323300 0.530973 18 1 0 0.856025 1.583428 1.390242 19 1 0 0.789696 -2.308516 -0.016870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247810 0.6884822 0.5673198 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 341.0891216832 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000140 -0.000243 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) = -0.789656526743E-01 A.U. after 15 cycles NFock= 14 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 -0.000147769 0.000043078 -0.000007971 2 6 0.000287286 0.000058613 0.000043816 3 6 -0.000033553 -0.000100428 0.000003872 4 6 -0.000116905 0.000060826 -0.000047976 5 6 0.000070639 0.000127061 0.000001730 6 6 -0.000064841 -0.000141685 0.000003992 7 1 -0.000021457 0.000077278 0.000173345 8 1 0.000009843 -0.000010176 0.000003075 9 1 -0.000019410 -0.000004899 0.000007615 10 6 0.000295666 0.000359379 -0.000413203 11 6 0.000204265 0.000000782 -0.000030647 12 1 -0.000001257 -0.000026570 -0.000016031 13 1 0.000013292 0.000017659 -0.000006053 14 1 0.000037216 -0.000039580 0.000002369 15 16 -0.000351949 -0.000202577 0.000346660 16 8 0.000065390 -0.000201620 0.000147890 17 8 -0.000094585 -0.000008477 -0.000104183 18 1 -0.000056549 -0.000001594 -0.000012221 19 1 -0.000075322 -0.000007070 -0.000096081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413203 RMS 0.000135698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547448 RMS 0.000078179 Search for a local minimum. Step number 36 out of a maximum of 109 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 32 33 34 35 36 DE= -9.27D-06 DEPred=-6.57D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 4.0452D+00 1.4839D-01 Trust test= 1.41D+00 RLast= 4.95D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00131 0.00585 0.01705 0.01883 0.01944 Eigenvalues --- 0.02022 0.02083 0.02128 0.02155 0.02200 Eigenvalues --- 0.02290 0.03433 0.03666 0.04442 0.05500 Eigenvalues --- 0.06240 0.08039 0.08934 0.08956 0.11670 Eigenvalues --- 0.13513 0.15598 0.16001 0.16007 0.16100 Eigenvalues --- 0.17751 0.19615 0.21926 0.22607 0.22751 Eigenvalues --- 0.23793 0.24251 0.28345 0.29338 0.32285 Eigenvalues --- 0.33241 0.33553 0.33686 0.33696 0.33861 Eigenvalues --- 0.37236 0.38834 0.39414 0.41553 0.42514 Eigenvalues --- 0.43145 0.45206 0.46252 0.48816 0.51777 Eigenvalues --- 0.69664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-9.22310020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45356 -0.34480 -0.39375 0.61854 -0.33354 Iteration 1 RMS(Cart)= 0.00330035 RMS(Int)= 0.00003386 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00003313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 0.00014 0.00005 0.00028 0.00033 2.63694 R2 2.64510 -0.00001 -0.00007 -0.00006 -0.00011 2.64498 R3 2.05841 0.00000 0.00007 -0.00002 0.00006 2.05846 R4 2.65654 -0.00014 -0.00028 0.00002 -0.00027 2.65626 R5 2.05676 0.00000 -0.00003 0.00003 -0.00001 2.05675 R6 2.66140 0.00000 -0.00007 0.00029 0.00020 2.66160 R7 2.80333 -0.00007 0.00003 0.00014 0.00014 2.80347 R8 2.64764 -0.00002 -0.00006 -0.00017 -0.00023 2.64741 R9 2.83874 -0.00001 -0.00004 0.00014 0.00012 2.83886 R10 2.63765 0.00012 0.00018 0.00020 0.00039 2.63805 R11 2.05898 -0.00002 -0.00008 0.00000 -0.00009 2.05889 R12 2.05690 -0.00001 -0.00006 0.00003 -0.00004 2.05686 R13 2.10233 0.00016 0.00038 -0.00005 0.00033 2.10266 R14 3.48303 -0.00055 -0.00102 -0.00052 -0.00157 3.48146 R15 2.08956 0.00001 0.00023 -0.00004 0.00019 2.08975 R16 2.09537 -0.00005 -0.00013 -0.00012 -0.00025 2.09512 R17 2.70818 -0.00016 -0.00067 0.00015 -0.00049 2.70768 R18 2.09216 -0.00004 0.00012 -0.00011 0.00001 2.09217 R19 3.17406 -0.00026 0.00042 -0.00048 -0.00005 3.17401 R20 2.76859 -0.00014 -0.00003 -0.00033 -0.00036 2.76823 A1 2.09810 0.00000 0.00013 -0.00002 0.00011 2.09822 A2 2.09257 -0.00001 -0.00026 -0.00001 -0.00027 2.09230 A3 2.09251 0.00002 0.00013 0.00004 0.00016 2.09267 A4 2.09981 -0.00002 0.00001 -0.00016 -0.00016 2.09965 A5 2.09022 -0.00001 0.00007 -0.00018 -0.00010 2.09012 A6 2.09312 0.00003 -0.00009 0.00034 0.00026 2.09338 A7 2.08201 0.00006 -0.00016 0.00019 0.00004 2.08205 A8 2.09672 -0.00006 0.00033 0.00004 0.00045 2.09717 A9 2.10402 0.00001 -0.00017 -0.00022 -0.00048 2.10354 A10 2.09506 0.00001 0.00036 -0.00012 0.00025 2.09530 A11 2.08147 -0.00013 -0.00047 -0.00040 -0.00095 2.08052 A12 2.10596 0.00011 0.00016 0.00051 0.00073 2.10669 A13 2.09861 -0.00004 -0.00027 0.00002 -0.00027 2.09835 A14 2.09297 0.00003 0.00033 -0.00001 0.00033 2.09330 A15 2.09160 0.00000 -0.00007 0.00000 -0.00007 2.09154 A16 2.09257 -0.00001 -0.00006 0.00010 0.00004 2.09262 A17 2.09497 0.00002 0.00023 0.00000 0.00022 2.09519 A18 2.09563 -0.00001 -0.00016 -0.00010 -0.00027 2.09536 A19 1.91917 -0.00005 0.00005 -0.00017 -0.00009 1.91908 A20 1.98082 0.00006 -0.00092 0.00013 -0.00091 1.97991 A21 1.96312 -0.00010 -0.00031 -0.00039 -0.00064 1.96248 A22 1.89436 0.00000 0.00067 -0.00002 0.00065 1.89501 A23 1.82717 0.00010 0.00056 0.00050 0.00104 1.82821 A24 1.97784 0.00000 0.00047 -0.00030 0.00020 1.97804 A25 1.90099 -0.00002 0.00034 -0.00033 -0.00002 1.90097 A26 1.79477 0.00000 0.00003 -0.00023 -0.00018 1.79458 A27 1.90237 -0.00002 -0.00071 0.00036 -0.00035 1.90202 A28 1.91467 0.00005 0.00035 0.00024 0.00059 1.91526 A29 1.77636 0.00003 0.00030 -0.00015 -0.00004 1.77632 A30 1.80112 0.00004 0.00053 0.00001 0.00058 1.80169 A31 1.91229 -0.00005 -0.00091 0.00048 -0.00039 1.91190 A32 2.08304 0.00005 0.00092 0.00007 0.00092 2.08396 A33 3.94393 -0.00004 -0.00123 -0.00025 -0.00155 3.94238 A34 3.88021 -0.00002 -0.00023 0.00006 -0.00015 3.88006 A35 2.12879 -0.00003 -0.00079 -0.00021 -0.00098 2.12781 A36 2.20304 -0.00003 -0.00076 0.00036 -0.00039 2.20264 D1 0.00434 0.00000 -0.00023 0.00008 -0.00015 0.00419 D2 3.13708 0.00001 -0.00021 0.00021 -0.00001 3.13707 D3 -3.13573 0.00000 -0.00038 0.00009 -0.00029 -3.13602 D4 -0.00299 0.00001 -0.00037 0.00022 -0.00015 -0.00314 D5 0.01167 -0.00001 -0.00013 -0.00026 -0.00039 0.01128 D6 -3.13586 -0.00001 0.00004 -0.00044 -0.00040 -3.13627 D7 -3.13145 0.00000 0.00002 -0.00027 -0.00025 -3.13170 D8 0.00420 0.00000 0.00020 -0.00046 -0.00026 0.00394 D9 -0.01833 0.00002 0.00046 0.00050 0.00095 -0.01738 D10 3.09196 0.00003 0.00031 0.00082 0.00113 3.09309 D11 3.13213 0.00001 0.00045 0.00037 0.00082 3.13295 D12 -0.04076 0.00002 0.00029 0.00070 0.00099 -0.03977 D13 0.01648 -0.00003 -0.00034 -0.00089 -0.00122 0.01526 D14 -3.08506 -0.00004 -0.00134 -0.00069 -0.00202 -3.08708 D15 -3.09367 -0.00004 -0.00019 -0.00123 -0.00141 -3.09509 D16 0.08797 -0.00005 -0.00119 -0.00102 -0.00222 0.08575 D17 -1.69252 -0.00001 -0.00278 -0.00058 -0.00336 -1.69588 D18 2.46515 -0.00001 -0.00302 -0.00051 -0.00350 2.46165 D19 0.33636 0.00002 -0.00223 -0.00030 -0.00251 0.33385 D20 1.41737 0.00001 -0.00293 -0.00024 -0.00317 1.41420 D21 -0.70814 0.00000 -0.00318 -0.00017 -0.00331 -0.71145 D22 -2.83693 0.00003 -0.00239 0.00004 -0.00233 -2.83926 D23 -0.00066 0.00002 -0.00002 0.00072 0.00070 0.00003 D24 -3.14008 0.00002 0.00003 0.00067 0.00070 -3.13938 D25 3.10031 0.00003 0.00100 0.00049 0.00147 3.10178 D26 -0.03911 0.00002 0.00105 0.00044 0.00147 -0.03763 D27 2.82428 -0.00003 0.00222 0.00050 0.00272 2.82700 D28 0.83820 -0.00002 0.00170 0.00115 0.00285 0.84105 D29 -0.27701 -0.00004 0.00119 0.00072 0.00192 -0.27508 D30 -2.26308 -0.00002 0.00068 0.00138 0.00205 -2.26103 D31 -0.01348 0.00000 0.00026 -0.00014 0.00012 -0.01336 D32 3.13405 0.00000 0.00008 0.00004 0.00012 3.13418 D33 3.12594 0.00001 0.00021 -0.00009 0.00011 3.12605 D34 -0.00971 0.00000 0.00003 0.00009 0.00012 -0.00959 D35 0.41262 0.00003 0.00637 0.00083 0.00718 0.41981 D36 2.39523 0.00000 0.00567 0.00130 0.00693 2.40216 D37 -1.72666 0.00005 0.00644 0.00098 0.00744 -1.71921 D38 0.25595 0.00002 0.00573 0.00145 0.00719 0.26314 D39 -1.10562 -0.00003 0.00312 -0.00057 0.00259 -1.10303 D40 3.07472 -0.00002 0.00240 0.00005 0.00247 3.07719 D41 1.05255 -0.00002 0.00304 -0.00035 0.00271 1.05526 D42 0.46973 0.00001 -0.00653 -0.00039 -0.00694 0.46279 D43 -1.42849 -0.00003 -0.00695 -0.00050 -0.00743 -1.43592 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.019748 0.001800 NO RMS Displacement 0.003301 0.001200 NO Predicted change in Energy=-8.611387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828520 -2.124566 -0.108149 2 6 0 -3.436650 -2.222620 -0.092306 3 6 0 -2.645383 -1.065910 0.015973 4 6 0 -3.271975 0.193496 0.086923 5 6 0 -4.669889 0.283672 0.067881 6 6 0 -5.447533 -0.872232 -0.021314 7 1 0 -0.839900 -1.133111 1.156742 8 1 0 -5.435164 -3.025850 -0.187062 9 1 0 -2.963288 -3.200607 -0.155998 10 6 0 -1.168182 -1.178045 0.094540 11 6 0 -2.423912 1.432694 0.131275 12 1 0 -5.152601 1.258988 0.120779 13 1 0 -6.533510 -0.799406 -0.028925 14 1 0 -2.980356 2.355220 -0.130470 15 16 0 -0.282464 0.132874 -0.849443 16 8 0 -1.433484 1.354993 -0.901225 17 8 0 0.803662 0.520601 0.053820 18 1 0 -1.930942 1.575668 1.112231 19 1 0 -0.798690 -2.153273 -0.273305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395409 0.000000 3 C 2.429454 1.405634 0.000000 4 C 2.798981 2.428345 1.408458 0.000000 5 C 2.419868 2.797863 2.433657 1.400949 0.000000 6 C 1.399664 2.423271 2.809082 2.424983 1.395993 7 H 4.300235 3.080627 2.136736 2.969745 4.226311 8 H 1.089292 2.155972 3.415475 3.888270 3.406402 9 H 2.153890 1.088387 2.165080 3.416758 3.886233 10 C 3.786167 2.504395 1.483534 2.511400 3.794639 11 C 4.300414 3.799599 2.511048 1.502261 2.523625 12 H 3.406740 3.887351 3.420859 2.161753 1.089519 13 H 2.160861 3.408827 3.897509 3.411288 2.157664 14 H 4.846101 4.600683 3.440608 2.192112 2.680519 15 S 5.129540 4.008803 2.787367 3.133310 4.484832 16 O 4.925705 4.179275 2.858448 2.388632 3.544181 17 O 6.224517 5.052411 3.796625 4.088876 5.478695 18 H 4.855617 4.259702 2.947904 2.181748 3.203397 19 H 4.033315 2.645071 2.162479 3.428444 4.587078 6 7 8 9 10 6 C 0.000000 7 H 4.762998 0.000000 8 H 2.160023 5.148274 0.000000 9 H 3.407483 3.241389 2.478241 0.000000 10 C 4.291828 1.112682 4.658414 2.715867 0.000000 11 C 3.805029 3.184970 5.389582 4.673428 2.897269 12 H 2.156218 5.039320 4.305166 4.975710 4.670698 13 H 1.088444 5.825321 2.487655 4.304463 5.380090 14 H 4.063905 4.290329 5.914830 5.555912 3.977257 15 S 5.326722 2.436849 6.080017 4.333564 1.842311 16 O 4.674116 3.283022 5.976225 4.863040 2.734633 17 O 6.404925 2.579243 7.180410 5.299182 2.602926 18 H 4.432104 2.920589 5.928044 5.048460 3.033222 19 H 4.828696 1.757118 4.718657 2.407521 1.105849 11 12 13 14 15 11 C 0.000000 12 H 2.734233 0.000000 13 H 4.679394 2.483205 0.000000 14 H 1.108691 2.446120 4.752566 0.000000 15 S 2.690193 5.091925 6.373223 3.568524 0.000000 16 O 1.432844 3.858179 5.604696 1.996830 1.679614 17 O 3.354869 6.002231 7.455425 4.209345 1.464884 18 H 1.107129 3.385609 5.303475 1.803684 2.940629 19 H 3.957801 5.545753 5.897529 5.010646 2.413481 16 17 18 19 16 O 0.000000 17 O 2.571603 0.000000 18 H 2.085705 3.116322 0.000000 19 H 3.620107 3.134349 4.136025 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 -2.997547 -0.931502 -0.163757 2 6 0 -1.724720 -1.490038 -0.040816 3 6 0 -0.605198 -0.665341 0.164979 4 6 0 -0.779536 0.731018 0.224508 5 6 0 -2.060394 1.284162 0.097660 6 6 0 -3.168474 0.455620 -0.088017 7 1 0 0.970899 -1.335850 1.442467 8 1 0 -3.861028 -1.577414 -0.317889 9 1 0 -1.601018 -2.569930 -0.096654 10 6 0 0.737736 -1.265862 0.356742 11 6 0 0.426243 1.614564 0.373616 12 1 0 -2.192851 2.364693 0.141921 13 1 0 -4.163201 0.887929 -0.179318 14 1 0 0.233629 2.670753 0.096923 15 16 0 2.086583 -0.325120 -0.473755 16 8 0 1.417813 1.212002 -0.579155 17 8 0 3.159105 -0.325537 0.524033 18 1 0 0.853621 1.581988 1.394411 19 1 0 0.790618 -2.307685 -0.010289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250976 0.6885846 0.5673364 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 341.0926593356 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000061 -0.000101 Ang= -0.01 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) = -0.789672309714E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.000092470 0.000041634 -0.000008236 2 6 0.000181983 0.000064648 0.000013463 3 6 -0.000071628 -0.000097626 0.000041735 4 6 -0.000048648 0.000068005 0.000008784 5 6 0.000045860 -0.000000161 -0.000000206 6 6 0.000014833 -0.000072367 -0.000004429 7 1 -0.000013599 0.000014582 0.000068086 8 1 0.000005778 0.000011087 0.000010835 9 1 -0.000015159 0.000002584 0.000002720 10 6 0.000085534 0.000172271 -0.000271375 11 6 0.000092706 -0.000002851 0.000018545 12 1 0.000006761 -0.000011934 -0.000007489 13 1 0.000006492 0.000000269 -0.000003473 14 1 -0.000025443 0.000019138 -0.000011609 15 16 -0.000221692 -0.000061246 0.000148491 16 8 0.000077768 -0.000139844 0.000040615 17 8 0.000019082 0.000005438 0.000000186 18 1 -0.000020436 -0.000022519 -0.000038853 19 1 -0.000027723 0.000008891 -0.000007792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271375 RMS 0.000073913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247515 RMS 0.000038697 Search for a local minimum. Step number 37 out of a maximum of 109 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 32 33 34 35 36 37 DE= -1.58D-06 DEPred=-8.61D-07 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 4.0452D+00 6.3387D-02 Trust test= 1.83D+00 RLast= 2.11D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00127 0.00570 0.01408 0.01885 0.01941 Eigenvalues --- 0.02023 0.02085 0.02129 0.02155 0.02201 Eigenvalues --- 0.02296 0.03542 0.03698 0.04425 0.05725 Eigenvalues --- 0.06209 0.08002 0.08860 0.08934 0.11614 Eigenvalues --- 0.13472 0.15327 0.15976 0.16001 0.16053 Eigenvalues --- 0.17518 0.18772 0.21930 0.22382 0.22720 Eigenvalues --- 0.23830 0.24789 0.27877 0.29366 0.31905 Eigenvalues --- 0.32488 0.33584 0.33668 0.33706 0.33837 Eigenvalues --- 0.34509 0.38313 0.39226 0.41215 0.42432 Eigenvalues --- 0.43332 0.45008 0.46201 0.48917 0.50228 Eigenvalues --- 0.58983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.73624524D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29838 -0.30262 -0.00649 -0.05567 0.06639 Iteration 1 RMS(Cart)= 0.00234633 RMS(Int)= 0.00003193 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00003178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 0.00006 0.00007 0.00006 0.00012 2.63706 R2 2.64498 -0.00006 -0.00004 -0.00017 -0.00022 2.64476 R3 2.05846 -0.00001 0.00003 -0.00006 -0.00003 2.05844 R4 2.65626 -0.00012 -0.00001 -0.00024 -0.00025 2.65602 R5 2.05675 -0.00001 0.00000 -0.00002 -0.00003 2.05673 R6 2.66160 -0.00001 0.00000 0.00002 0.00003 2.66163 R7 2.80347 -0.00007 0.00015 -0.00002 0.00014 2.80361 R8 2.64741 -0.00004 -0.00002 -0.00012 -0.00013 2.64728 R9 2.83886 -0.00001 0.00004 -0.00001 0.00001 2.83887 R10 2.63805 0.00003 0.00012 -0.00003 0.00008 2.63813 R11 2.05889 -0.00001 -0.00002 -0.00004 -0.00006 2.05883 R12 2.05686 -0.00001 -0.00003 -0.00001 -0.00003 2.05683 R13 2.10266 0.00006 0.00021 0.00014 0.00035 2.10301 R14 3.48146 -0.00025 -0.00070 -0.00056 -0.00123 3.48024 R15 2.08975 -0.00001 0.00015 0.00003 0.00018 2.08993 R16 2.09512 0.00003 -0.00016 0.00023 0.00007 2.09519 R17 2.70768 -0.00004 -0.00022 -0.00002 -0.00027 2.70742 R18 2.09217 -0.00005 0.00006 -0.00011 -0.00005 2.09212 R19 3.17401 -0.00015 -0.00060 0.00010 -0.00050 3.17351 R20 2.76823 0.00002 -0.00003 0.00016 0.00013 2.76836 A1 2.09822 -0.00001 0.00003 -0.00007 -0.00004 2.09817 A2 2.09230 0.00001 -0.00014 0.00010 -0.00004 2.09226 A3 2.09267 0.00000 0.00011 -0.00003 0.00008 2.09275 A4 2.09965 -0.00002 0.00009 -0.00007 0.00004 2.09969 A5 2.09012 0.00000 -0.00008 -0.00008 -0.00016 2.08996 A6 2.09338 0.00002 -0.00001 0.00014 0.00013 2.09351 A7 2.08205 0.00005 -0.00017 0.00023 0.00005 2.08210 A8 2.09717 -0.00004 -0.00039 -0.00027 -0.00073 2.09644 A9 2.10354 -0.00001 0.00056 0.00004 0.00068 2.10422 A10 2.09530 -0.00003 0.00017 -0.00025 -0.00008 2.09522 A11 2.08052 -0.00004 0.00002 0.00017 0.00025 2.08077 A12 2.10669 0.00007 -0.00017 0.00007 -0.00015 2.10653 A13 2.09835 0.00000 -0.00005 0.00010 0.00006 2.09840 A14 2.09330 0.00000 0.00014 -0.00010 0.00003 2.09333 A15 2.09154 0.00000 -0.00009 0.00000 -0.00009 2.09145 A16 2.09262 0.00000 -0.00006 0.00006 -0.00001 2.09261 A17 2.09519 0.00000 0.00016 -0.00008 0.00009 2.09528 A18 2.09536 0.00000 -0.00010 0.00002 -0.00008 2.09529 A19 1.91908 -0.00004 -0.00035 -0.00020 -0.00058 1.91849 A20 1.97991 0.00005 0.00046 0.00055 0.00114 1.98104 A21 1.96248 -0.00004 -0.00055 -0.00021 -0.00082 1.96166 A22 1.89501 0.00000 0.00019 -0.00006 0.00011 1.89512 A23 1.82821 0.00003 0.00045 -0.00018 0.00029 1.82850 A24 1.97804 -0.00001 0.00015 -0.00020 -0.00007 1.97797 A25 1.90097 0.00000 0.00006 0.00031 0.00039 1.90136 A26 1.79458 0.00002 -0.00001 0.00009 0.00006 1.79464 A27 1.90202 0.00001 -0.00033 0.00037 0.00004 1.90206 A28 1.91526 0.00000 0.00027 -0.00025 0.00002 1.91528 A29 1.77632 0.00001 0.00015 0.00009 0.00042 1.77674 A30 1.80169 0.00002 0.00022 0.00023 0.00042 1.80211 A31 1.91190 0.00000 -0.00032 0.00008 -0.00027 1.91163 A32 2.08396 0.00001 0.00001 0.00009 0.00020 2.08416 A33 3.94238 0.00001 -0.00009 0.00034 0.00032 3.94270 A34 3.88006 0.00000 -0.00018 0.00017 -0.00003 3.88003 A35 2.12781 0.00001 -0.00030 0.00033 0.00001 2.12782 A36 2.20264 -0.00001 -0.00030 -0.00024 -0.00053 2.20211 D1 0.00419 0.00000 -0.00009 0.00015 0.00005 0.00424 D2 3.13707 0.00001 -0.00002 0.00005 0.00003 3.13709 D3 -3.13602 0.00000 -0.00016 0.00028 0.00011 -3.13590 D4 -0.00314 0.00001 -0.00009 0.00018 0.00009 -0.00305 D5 0.01128 -0.00001 -0.00016 -0.00024 -0.00040 0.01088 D6 -3.13627 0.00000 -0.00012 -0.00019 -0.00031 -3.13657 D7 -3.13170 -0.00001 -0.00009 -0.00037 -0.00046 -3.13216 D8 0.00394 0.00000 -0.00005 -0.00032 -0.00037 0.00357 D9 -0.01738 0.00000 0.00040 0.00014 0.00054 -0.01684 D10 3.09309 0.00002 0.00036 0.00033 0.00067 3.09376 D11 3.13295 0.00000 0.00032 0.00024 0.00057 3.13351 D12 -0.03977 0.00001 0.00029 0.00042 0.00070 -0.03907 D13 0.01526 -0.00001 -0.00044 -0.00035 -0.00079 0.01447 D14 -3.08708 -0.00001 -0.00111 -0.00026 -0.00137 -3.08846 D15 -3.09509 -0.00002 -0.00038 -0.00052 -0.00090 -3.09599 D16 0.08575 -0.00002 -0.00106 -0.00043 -0.00148 0.08427 D17 -1.69588 0.00001 0.00350 0.00113 0.00465 -1.69123 D18 2.46165 0.00000 0.00320 0.00097 0.00415 2.46580 D19 0.33385 -0.00001 0.00351 0.00064 0.00414 0.33798 D20 1.41420 0.00002 0.00345 0.00132 0.00477 1.41897 D21 -0.71145 0.00001 0.00315 0.00116 0.00427 -0.70718 D22 -2.83926 0.00001 0.00345 0.00083 0.00426 -2.83500 D23 0.00003 0.00001 0.00019 0.00026 0.00045 0.00049 D24 -3.13938 0.00001 0.00018 0.00031 0.00048 -3.13890 D25 3.10178 0.00000 0.00087 0.00017 0.00105 3.10283 D26 -0.03763 0.00000 0.00086 0.00022 0.00108 -0.03655 D27 2.82700 -0.00001 -0.00058 -0.00035 -0.00093 2.82607 D28 0.84105 -0.00003 -0.00069 -0.00055 -0.00121 0.83984 D29 -0.27508 -0.00001 -0.00126 -0.00026 -0.00152 -0.27660 D30 -2.26103 -0.00002 -0.00137 -0.00045 -0.00180 -2.26283 D31 -0.01336 0.00000 0.00011 0.00003 0.00015 -0.01322 D32 3.13418 0.00000 0.00007 -0.00002 0.00005 3.13423 D33 3.12605 0.00000 0.00013 -0.00001 0.00012 3.12617 D34 -0.00959 0.00000 0.00008 -0.00006 0.00002 -0.00957 D35 0.41981 -0.00001 -0.00332 -0.00094 -0.00425 0.41555 D36 2.40216 0.00000 -0.00354 -0.00075 -0.00426 2.39790 D37 -1.71921 0.00001 -0.00332 -0.00101 -0.00435 -1.72357 D38 0.26314 0.00002 -0.00354 -0.00082 -0.00436 0.25878 D39 -1.10303 -0.00001 -0.00034 0.00057 0.00019 -1.10284 D40 3.07719 0.00000 -0.00054 0.00061 0.00005 3.07724 D41 1.05526 -0.00002 -0.00027 0.00025 -0.00003 1.05523 D42 0.46279 0.00002 0.00215 0.00020 0.00236 0.46514 D43 -1.43592 -0.00001 0.00194 -0.00012 0.00180 -1.43412 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011781 0.001800 NO RMS Displacement 0.002346 0.001200 NO Predicted change in Energy=-3.837341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828400 -2.124527 -0.106587 2 6 0 -3.436448 -2.222424 -0.091386 3 6 0 -2.645275 -1.065656 0.015273 4 6 0 -3.271883 0.193775 0.085936 5 6 0 -4.669743 0.283798 0.067244 6 6 0 -5.447395 -0.872245 -0.020771 7 1 0 -0.839418 -1.138035 1.154724 8 1 0 -5.434950 -3.025974 -0.184147 9 1 0 -2.963185 -3.200492 -0.154313 10 6 0 -1.167979 -1.178643 0.092240 11 6 0 -2.424130 1.433187 0.130375 12 1 0 -5.152548 1.259070 0.119459 13 1 0 -6.533354 -0.799382 -0.028153 14 1 0 -2.980583 2.355419 -0.132539 15 16 0 -0.280998 0.133970 -0.846922 16 8 0 -1.432289 1.355387 -0.900565 17 8 0 0.802432 0.521727 0.059671 18 1 0 -1.932646 1.576686 1.111968 19 1 0 -0.799988 -2.153051 -0.279539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395473 0.000000 3 C 2.429422 1.405504 0.000000 4 C 2.798988 2.428279 1.408472 0.000000 5 C 2.419797 2.797736 2.433556 1.400881 0.000000 6 C 1.399547 2.423196 2.809018 2.425002 1.396038 7 H 4.298378 3.077865 2.136518 2.972021 4.227957 8 H 1.089277 2.155994 3.415392 3.888262 3.406366 9 H 2.153835 1.088373 2.165029 3.416732 3.886091 10 C 3.785883 2.503826 1.483609 2.511967 3.794959 11 C 4.300464 3.799665 2.511248 1.502265 2.523462 12 H 3.406596 3.887191 3.420763 2.161684 1.089487 13 H 2.160793 3.408793 3.897427 3.411241 2.157643 14 H 4.846134 4.600668 3.440644 2.192098 2.680446 15 S 5.131060 4.010024 2.787883 3.133559 4.485447 16 O 4.926842 4.179970 2.858591 2.388856 3.544865 17 O 6.223871 5.051860 3.795846 4.087577 5.477351 18 H 4.854817 4.259427 2.948313 2.181454 3.202298 19 H 4.032223 2.644075 2.162042 3.428035 4.586229 6 7 8 9 10 6 C 0.000000 7 H 4.762970 0.000000 8 H 2.159953 5.145465 0.000000 9 H 3.407326 3.236927 2.478098 0.000000 10 C 4.291859 1.112867 4.657903 2.715037 0.000000 11 C 3.804995 3.189324 5.389626 4.673607 2.898452 12 H 2.156177 5.041922 4.305058 4.975535 4.671185 13 H 1.088425 5.825357 2.487676 4.304340 5.380109 14 H 4.063922 4.294864 5.914894 5.555980 3.978147 15 S 5.327913 2.436477 6.081755 4.335028 1.841661 16 O 4.675196 3.285250 5.977530 4.863801 2.734379 17 O 6.403903 2.578687 7.179872 5.299111 2.602853 18 H 4.431007 2.926891 5.927101 5.048456 3.035852 19 H 4.827610 1.757534 4.717411 2.406706 1.105942 11 12 13 14 15 11 C 0.000000 12 H 2.733990 0.000000 13 H 4.679232 2.483070 0.000000 14 H 1.108727 2.446000 4.752457 0.000000 15 S 2.689998 5.092322 6.374440 3.568324 0.000000 16 O 1.432704 3.858763 5.605800 1.996783 1.679348 17 O 3.353575 6.000753 7.454314 4.208393 1.464953 18 H 1.107101 3.384335 5.302083 1.803716 2.940514 19 H 3.958152 5.544957 5.896362 5.010280 2.412828 16 17 18 19 16 O 0.000000 17 O 2.571191 0.000000 18 H 2.085574 3.114630 0.000000 19 H 3.618648 3.136440 4.138858 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 -2.998141 -0.931046 -0.162146 2 6 0 -1.725196 -1.489776 -0.040587 3 6 0 -0.605348 -0.665305 0.163449 4 6 0 -0.779349 0.731095 0.223320 5 6 0 -2.060174 1.284396 0.097575 6 6 0 -3.168659 0.456029 -0.086797 7 1 0 0.969876 -1.341655 1.438569 8 1 0 -3.861902 -1.576903 -0.314824 9 1 0 -1.601930 -2.569717 -0.096154 10 6 0 0.737480 -1.267016 0.352800 11 6 0 0.426451 1.614633 0.372346 12 1 0 -2.192429 2.364928 0.141632 13 1 0 -4.163322 0.888611 -0.177282 14 1 0 0.233935 2.670702 0.094979 15 16 0 2.087522 -0.325067 -0.472932 16 8 0 1.418700 1.211671 -0.579338 17 8 0 3.157659 -0.325183 0.527516 18 1 0 0.852974 1.582552 1.393483 19 1 0 0.789185 -2.307418 -0.018681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252979 0.6885486 0.5672645 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 341.0947508242 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000047 0.000064 Ang= -0.01 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) = -0.789676852167E-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 -0.000055467 -0.000010814 -0.000004032 2 6 0.000071108 -0.000006366 -0.000002860 3 6 -0.000008276 -0.000028737 0.000015133 4 6 0.000000519 0.000053765 0.000003619 5 6 0.000015546 -0.000003613 -0.000001568 6 6 -0.000008624 -0.000016950 0.000000682 7 1 -0.000012042 0.000003562 0.000009853 8 1 0.000001448 0.000003359 0.000004435 9 1 -0.000006957 -0.000006784 -0.000004186 10 6 0.000020056 0.000066821 -0.000086865 11 6 0.000040957 -0.000003465 0.000053640 12 1 -0.000001247 0.000006063 -0.000000197 13 1 -0.000006426 -0.000000530 -0.000002571 14 1 -0.000015912 0.000009986 -0.000011594 15 16 -0.000058510 0.000025471 0.000043003 16 8 0.000027458 -0.000077930 -0.000021652 17 8 -0.000005769 -0.000026282 0.000001760 18 1 -0.000000235 -0.000005114 -0.000015778 19 1 0.000002376 0.000017557 0.000019176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086865 RMS 0.000028351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078617 RMS 0.000015736 Search for a local minimum. Step number 38 out of a maximum of 109 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 32 33 34 35 36 37 38 DE= -4.54D-07 DEPred=-3.84D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.49D-02 DXMaxT set to 2.41D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00126 0.00658 0.01332 0.01885 0.01949 Eigenvalues --- 0.02022 0.02091 0.02131 0.02154 0.02200 Eigenvalues --- 0.02297 0.03506 0.03680 0.04432 0.05772 Eigenvalues --- 0.06384 0.07991 0.08892 0.08919 0.11620 Eigenvalues --- 0.13311 0.15042 0.15927 0.16002 0.16039 Eigenvalues --- 0.17528 0.18195 0.21941 0.22480 0.22715 Eigenvalues --- 0.23784 0.24036 0.26616 0.29231 0.29837 Eigenvalues --- 0.32328 0.33512 0.33649 0.33695 0.33763 Eigenvalues --- 0.33963 0.38028 0.39302 0.41016 0.42324 Eigenvalues --- 0.43226 0.44918 0.46154 0.48923 0.49543 Eigenvalues --- 0.57791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.23414374D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83525 0.38767 -0.27381 0.02791 0.02298 Iteration 1 RMS(Cart)= 0.00051225 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 0.00005 0.00003 0.00009 0.00012 2.63718 R2 2.64476 0.00000 0.00003 -0.00005 -0.00003 2.64473 R3 2.05844 0.00000 0.00002 -0.00003 -0.00001 2.05843 R4 2.65602 0.00000 0.00002 -0.00010 -0.00008 2.65594 R5 2.05673 0.00000 0.00001 -0.00002 0.00000 2.05672 R6 2.66163 0.00001 0.00006 0.00003 0.00008 2.66171 R7 2.80361 -0.00002 0.00005 -0.00007 -0.00002 2.80359 R8 2.64728 0.00000 -0.00001 -0.00005 -0.00007 2.64722 R9 2.83887 0.00000 0.00003 -0.00001 0.00002 2.83889 R10 2.63813 0.00003 0.00005 0.00004 0.00009 2.63822 R11 2.05883 0.00001 -0.00002 0.00003 0.00000 2.05884 R12 2.05683 0.00001 -0.00001 0.00002 0.00001 2.05684 R13 2.10301 0.00001 0.00002 0.00006 0.00007 2.10309 R14 3.48024 -0.00008 0.00000 -0.00016 -0.00016 3.48007 R15 2.08993 -0.00002 -0.00011 0.00005 -0.00006 2.08987 R16 2.09519 0.00002 -0.00002 0.00005 0.00003 2.09522 R17 2.70742 0.00001 -0.00007 0.00008 0.00001 2.70743 R18 2.09212 -0.00001 0.00005 -0.00011 -0.00006 2.09206 R19 3.17351 -0.00007 -0.00035 0.00004 -0.00031 3.17320 R20 2.76836 -0.00001 -0.00004 0.00003 0.00000 2.76836 A1 2.09817 -0.00001 0.00002 -0.00003 -0.00001 2.09817 A2 2.09226 0.00001 -0.00002 0.00001 -0.00001 2.09226 A3 2.09275 0.00000 0.00000 0.00002 0.00001 2.09276 A4 2.09969 -0.00001 -0.00003 -0.00005 -0.00007 2.09962 A5 2.08996 0.00000 0.00001 -0.00005 -0.00004 2.08991 A6 2.09351 0.00002 0.00002 0.00009 0.00012 2.09362 A7 2.08210 0.00002 0.00000 0.00011 0.00011 2.08220 A8 2.09644 0.00000 0.00008 0.00005 0.00013 2.09657 A9 2.10422 -0.00002 -0.00008 -0.00016 -0.00023 2.10399 A10 2.09522 -0.00002 0.00004 -0.00009 -0.00005 2.09517 A11 2.08077 -0.00001 -0.00019 -0.00007 -0.00026 2.08051 A12 2.10653 0.00003 0.00015 0.00016 0.00031 2.10684 A13 2.09840 0.00001 -0.00004 0.00003 -0.00001 2.09840 A14 2.09333 -0.00001 0.00003 -0.00001 0.00001 2.09334 A15 2.09145 0.00000 0.00002 -0.00002 0.00000 2.09144 A16 2.09261 0.00000 0.00001 0.00002 0.00003 2.09264 A17 2.09528 0.00000 0.00001 -0.00001 0.00000 2.09528 A18 2.09529 0.00000 -0.00002 -0.00001 -0.00003 2.09525 A19 1.91849 -0.00001 -0.00015 -0.00003 -0.00019 1.91831 A20 1.98104 0.00003 -0.00008 0.00008 0.00001 1.98106 A21 1.96166 0.00000 0.00016 -0.00001 0.00015 1.96180 A22 1.89512 0.00000 0.00012 -0.00005 0.00006 1.89518 A23 1.82850 0.00000 -0.00006 -0.00006 -0.00012 1.82838 A24 1.97797 -0.00001 0.00000 -0.00002 -0.00002 1.97796 A25 1.90136 0.00000 -0.00012 -0.00014 -0.00026 1.90111 A26 1.79464 0.00001 0.00006 0.00004 0.00009 1.79474 A27 1.90206 0.00001 -0.00017 0.00021 0.00005 1.90211 A28 1.91528 -0.00001 0.00013 -0.00004 0.00008 1.91536 A29 1.77674 0.00000 -0.00012 -0.00012 -0.00021 1.77653 A30 1.80211 -0.00002 -0.00006 -0.00008 -0.00014 1.80197 A31 1.91163 0.00002 0.00012 0.00015 0.00026 1.91189 A32 2.08416 0.00000 0.00007 -0.00014 -0.00006 2.08411 A33 3.94270 0.00003 0.00008 0.00007 0.00016 3.94286 A34 3.88003 -0.00001 -0.00017 0.00020 0.00003 3.88006 A35 2.12782 0.00000 0.00008 0.00014 0.00022 2.12804 A36 2.20211 0.00001 0.00001 0.00009 0.00010 2.20221 D1 0.00424 0.00000 0.00000 0.00010 0.00009 0.00433 D2 3.13709 0.00000 0.00005 0.00006 0.00011 3.13720 D3 -3.13590 0.00000 -0.00004 0.00014 0.00010 -3.13580 D4 -0.00305 0.00000 0.00002 0.00010 0.00012 -0.00293 D5 0.01088 0.00000 -0.00004 -0.00007 -0.00010 0.01078 D6 -3.13657 0.00000 -0.00006 -0.00008 -0.00014 -3.13671 D7 -3.13216 0.00000 0.00000 -0.00011 -0.00012 -3.13228 D8 0.00357 0.00000 -0.00003 -0.00012 -0.00015 0.00342 D9 -0.01684 0.00000 0.00011 -0.00006 0.00005 -0.01679 D10 3.09376 0.00000 0.00009 0.00000 0.00009 3.09385 D11 3.13351 0.00000 0.00006 -0.00002 0.00004 3.13355 D12 -0.03907 0.00000 0.00004 0.00004 0.00008 -0.03900 D13 0.01447 0.00000 -0.00018 -0.00001 -0.00018 0.01428 D14 -3.08846 0.00000 -0.00020 0.00014 -0.00007 -3.08852 D15 -3.09599 0.00000 -0.00016 -0.00007 -0.00023 -3.09622 D16 0.08427 0.00000 -0.00019 0.00007 -0.00011 0.08416 D17 -1.69123 0.00000 -0.00025 -0.00045 -0.00070 -1.69193 D18 2.46580 -0.00001 -0.00024 -0.00041 -0.00065 2.46515 D19 0.33798 -0.00001 -0.00032 -0.00055 -0.00087 0.33711 D20 1.41897 0.00000 -0.00026 -0.00039 -0.00065 1.41832 D21 -0.70718 -0.00001 -0.00025 -0.00035 -0.00061 -0.70779 D22 -2.83500 -0.00001 -0.00033 -0.00049 -0.00082 -2.83583 D23 0.00049 0.00000 0.00014 0.00004 0.00017 0.00066 D24 -3.13890 0.00000 0.00014 0.00004 0.00018 -3.13872 D25 3.10283 0.00000 0.00016 -0.00011 0.00004 3.10288 D26 -0.03655 0.00000 0.00016 -0.00011 0.00005 -0.03650 D27 2.82607 -0.00001 0.00037 0.00021 0.00058 2.82665 D28 0.83984 0.00000 0.00037 0.00026 0.00064 0.84048 D29 -0.27660 0.00000 0.00034 0.00036 0.00071 -0.27590 D30 -2.26283 0.00000 0.00035 0.00041 0.00076 -2.26207 D31 -0.01322 0.00000 -0.00003 0.00000 -0.00003 -0.01325 D32 3.13423 0.00000 0.00000 0.00001 0.00001 3.13424 D33 3.12617 0.00000 -0.00003 -0.00001 -0.00004 3.12613 D34 -0.00957 0.00000 0.00000 0.00000 0.00000 -0.00957 D35 0.41555 0.00001 0.00041 0.00019 0.00061 0.41616 D36 2.39790 0.00002 0.00048 0.00028 0.00077 2.39867 D37 -1.72357 0.00000 0.00057 0.00022 0.00079 -1.72278 D38 0.25878 0.00002 0.00064 0.00031 0.00095 0.25974 D39 -1.10284 -0.00001 -0.00027 -0.00042 -0.00070 -1.10354 D40 3.07724 0.00000 -0.00024 -0.00036 -0.00061 3.07663 D41 1.05523 -0.00001 -0.00014 -0.00060 -0.00074 1.05448 D42 0.46514 0.00001 -0.00016 0.00019 0.00004 0.46518 D43 -1.43412 0.00003 -0.00008 0.00028 0.00020 -1.43392 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002044 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-8.562618D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828426 -2.124573 -0.106723 2 6 0 -3.436409 -2.222443 -0.091393 3 6 0 -2.645380 -1.065638 0.015391 4 6 0 -3.272001 0.193830 0.086116 5 6 0 -4.669826 0.283807 0.067132 6 6 0 -5.447440 -0.872308 -0.021024 7 1 0 -0.839685 -1.136955 1.154948 8 1 0 -5.434941 -3.026037 -0.184280 9 1 0 -2.963162 -3.200516 -0.154331 10 6 0 -1.168073 -1.178295 0.092399 11 6 0 -2.423913 1.433019 0.130761 12 1 0 -5.152685 1.259061 0.119219 13 1 0 -6.533404 -0.799452 -0.028637 14 1 0 -2.980257 2.355508 -0.131555 15 16 0 -0.281381 0.133890 -0.847467 16 8 0 -1.432659 1.355111 -0.900743 17 8 0 0.802564 0.521457 0.058589 18 1 0 -1.931930 1.575975 1.112150 19 1 0 -0.799773 -2.152853 -0.278587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395538 0.000000 3 C 2.429392 1.405463 0.000000 4 C 2.799042 2.428357 1.408515 0.000000 5 C 2.419850 2.797810 2.433528 1.400846 0.000000 6 C 1.399532 2.423234 2.808957 2.425008 1.396086 7 H 4.298519 3.078088 2.136402 2.971457 4.227516 8 H 1.089272 2.156043 3.415359 3.888311 3.406417 9 H 2.153864 1.088371 2.165063 3.416838 3.886162 10 C 3.785931 2.503871 1.483596 2.511828 3.794819 11 C 4.300528 3.799593 2.511104 1.502277 2.523661 12 H 3.406637 3.887266 3.420758 2.161663 1.089489 13 H 2.160785 3.408844 3.897373 3.411235 2.157671 14 H 4.846387 4.600796 3.440636 2.192110 2.680684 15 S 5.130787 4.009757 2.787810 3.133525 4.485244 16 O 4.926450 4.179589 2.858326 2.388649 3.544535 17 O 6.223894 5.051770 3.795926 4.087808 5.477554 18 H 4.854832 4.259103 2.947883 2.181481 3.202786 19 H 4.032417 2.644189 2.162111 3.428096 4.586299 6 7 8 9 10 6 C 0.000000 7 H 4.762810 0.000000 8 H 2.159944 5.145731 0.000000 9 H 3.407340 3.237538 2.478110 0.000000 10 C 4.291791 1.112906 4.657989 2.715253 0.000000 11 C 3.805166 3.188025 5.389686 4.673512 2.897855 12 H 2.156219 5.041389 4.305095 4.975608 4.671034 13 H 1.088432 5.825223 2.487675 4.304362 5.380051 14 H 4.064235 4.293535 5.915174 5.556097 3.977679 15 S 5.327626 2.436476 6.081458 4.334818 1.841576 16 O 4.674802 3.284491 5.977127 4.863468 2.733951 17 O 6.404019 2.578626 7.179844 5.298973 2.602635 18 H 4.431363 2.924863 5.927084 5.047998 3.034695 19 H 4.827726 1.757460 4.717640 2.406925 1.105911 11 12 13 14 15 11 C 0.000000 12 H 2.734336 0.000000 13 H 4.679450 2.483087 0.000000 14 H 1.108745 2.446329 4.752811 0.000000 15 S 2.689815 5.092160 6.374119 3.568199 0.000000 16 O 1.432709 3.858516 5.605382 1.996873 1.679184 17 O 3.353551 6.001061 7.454450 4.208281 1.464951 18 H 1.107072 3.385205 5.302604 1.803736 2.940071 19 H 3.957761 5.545020 5.896498 5.010134 2.412788 16 17 18 19 16 O 0.000000 17 O 2.571287 0.000000 18 H 2.085616 3.114395 0.000000 19 H 3.618485 3.135778 4.137642 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 -2.998041 -0.931150 -0.162290 2 6 0 -1.725033 -1.489839 -0.040461 3 6 0 -0.605354 -0.665246 0.163731 4 6 0 -0.779400 0.731193 0.223569 5 6 0 -2.060187 1.284401 0.097399 6 6 0 -3.168613 0.455915 -0.087154 7 1 0 0.969977 -1.340428 1.439142 8 1 0 -3.861746 -1.577066 -0.314994 9 1 0 -1.601750 -2.569779 -0.095968 10 6 0 0.737590 -1.266605 0.353277 11 6 0 0.426588 1.614447 0.372865 12 1 0 -2.192518 2.364934 0.141251 13 1 0 -4.163267 0.888464 -0.177975 14 1 0 0.234206 2.670699 0.096034 15 16 0 2.087320 -0.324974 -0.473137 16 8 0 1.418385 1.211551 -0.579326 17 8 0 3.157841 -0.325356 0.526896 18 1 0 0.853335 1.581757 1.393859 19 1 0 0.789525 -2.307274 -0.017329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254816 0.6885721 0.5673037 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 341.0997474068 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000012 -0.000010 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) = -0.789677778300E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 -0.000022266 0.000000646 -0.000001095 2 6 0.000021459 -0.000000984 -0.000003296 3 6 -0.000003871 -0.000024597 0.000003659 4 6 0.000001980 0.000026210 0.000007522 5 6 0.000008271 -0.000008459 0.000001154 6 6 0.000004260 -0.000006565 -0.000000977 7 1 -0.000002247 0.000004063 -0.000000653 8 1 0.000002866 0.000002656 0.000001657 9 1 -0.000003406 -0.000001263 -0.000003163 10 6 0.000014160 0.000027922 -0.000035833 11 6 -0.000016564 0.000006333 0.000037268 12 1 -0.000001602 0.000003287 0.000001640 13 1 -0.000002282 0.000000095 -0.000000512 14 1 -0.000005811 0.000002041 -0.000009662 15 16 -0.000013660 -0.000012829 0.000022008 16 8 0.000016120 -0.000011850 -0.000023891 17 8 0.000001639 -0.000009981 0.000003307 18 1 0.000002073 -0.000000619 -0.000008428 19 1 -0.000001122 0.000003894 0.000009296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037268 RMS 0.000012451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034905 RMS 0.000006408 Search for a local minimum. Step number 39 out of a maximum of 109 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 32 33 34 35 36 37 38 39 DE= -9.26D-08 DEPred=-8.56D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.16D-03 DXMaxT set to 2.41D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00127 0.00679 0.01568 0.01874 0.01960 Eigenvalues --- 0.02016 0.02108 0.02138 0.02153 0.02196 Eigenvalues --- 0.02293 0.03316 0.03700 0.04443 0.05358 Eigenvalues --- 0.06302 0.07942 0.08871 0.08902 0.11677 Eigenvalues --- 0.13625 0.14379 0.15750 0.16001 0.16022 Eigenvalues --- 0.17128 0.18189 0.21919 0.22079 0.22775 Eigenvalues --- 0.23159 0.23900 0.26107 0.29172 0.29498 Eigenvalues --- 0.32322 0.33497 0.33623 0.33679 0.33734 Eigenvalues --- 0.33937 0.38043 0.39416 0.40494 0.42329 Eigenvalues --- 0.43123 0.44751 0.46229 0.48864 0.50451 Eigenvalues --- 0.58471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-9.33344056D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25459 -0.22779 -0.06385 0.03437 0.00268 Iteration 1 RMS(Cart)= 0.00013842 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00002 0.00002 0.00004 2.63723 R2 2.64473 -0.00001 -0.00001 -0.00001 -0.00002 2.64471 R3 2.05843 0.00000 -0.00001 -0.00001 -0.00001 2.05841 R4 2.65594 0.00000 -0.00001 -0.00001 -0.00002 2.65592 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66171 0.00001 0.00002 0.00005 0.00006 2.66177 R7 2.80359 0.00000 -0.00001 0.00002 0.00001 2.80360 R8 2.64722 0.00000 -0.00001 -0.00001 -0.00002 2.64720 R9 2.83889 0.00000 0.00000 0.00000 0.00000 2.83889 R10 2.63822 0.00000 0.00001 0.00001 0.00002 2.63824 R11 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.10309 0.00000 0.00001 0.00000 0.00001 2.10310 R14 3.48007 -0.00003 -0.00001 -0.00009 -0.00010 3.47998 R15 2.08987 -0.00001 -0.00002 -0.00001 -0.00003 2.08984 R16 2.09522 0.00001 0.00002 0.00000 0.00003 2.09525 R17 2.70743 0.00003 0.00001 0.00006 0.00008 2.70751 R18 2.09206 -0.00001 -0.00001 -0.00001 -0.00003 2.09203 R19 3.17320 0.00000 -0.00010 0.00000 -0.00010 3.17310 R20 2.76836 0.00000 0.00002 -0.00002 0.00000 2.76836 A1 2.09817 0.00000 -0.00001 -0.00001 -0.00001 2.09815 A2 2.09226 0.00000 0.00001 -0.00001 0.00000 2.09225 A3 2.09276 0.00000 0.00000 0.00002 0.00002 2.09278 A4 2.09962 0.00000 -0.00001 -0.00001 -0.00002 2.09960 A5 2.08991 0.00000 -0.00001 -0.00002 -0.00003 2.08988 A6 2.09362 0.00001 0.00002 0.00003 0.00005 2.09367 A7 2.08220 0.00001 0.00003 0.00002 0.00005 2.08225 A8 2.09657 0.00000 -0.00001 0.00001 0.00001 2.09658 A9 2.10399 -0.00001 -0.00002 -0.00003 -0.00005 2.10394 A10 2.09517 -0.00001 -0.00003 -0.00004 -0.00006 2.09511 A11 2.08051 0.00000 -0.00002 0.00005 0.00002 2.08054 A12 2.10684 0.00001 0.00005 -0.00001 0.00003 2.10687 A13 2.09840 0.00001 0.00001 0.00002 0.00003 2.09842 A14 2.09334 0.00000 -0.00001 0.00000 -0.00001 2.09333 A15 2.09144 0.00000 0.00000 -0.00002 -0.00002 2.09143 A16 2.09264 0.00000 0.00001 0.00001 0.00002 2.09266 A17 2.09528 0.00000 -0.00001 0.00000 -0.00001 2.09527 A18 2.09525 0.00000 0.00000 -0.00001 -0.00001 2.09524 A19 1.91831 0.00000 -0.00007 -0.00003 -0.00010 1.91821 A20 1.98106 0.00001 0.00008 0.00002 0.00010 1.98115 A21 1.96180 0.00000 0.00005 -0.00003 0.00002 1.96182 A22 1.89518 0.00000 -0.00001 -0.00004 -0.00005 1.89513 A23 1.82838 0.00000 -0.00007 0.00002 -0.00005 1.82833 A24 1.97796 0.00000 -0.00002 -0.00006 -0.00008 1.97788 A25 1.90111 0.00000 -0.00006 0.00002 -0.00004 1.90107 A26 1.79474 0.00000 0.00003 -0.00005 -0.00002 1.79472 A27 1.90211 0.00000 0.00002 0.00005 0.00007 1.90218 A28 1.91536 0.00000 0.00000 -0.00003 -0.00003 1.91533 A29 1.77653 0.00000 -0.00004 0.00000 -0.00004 1.77649 A30 1.80197 -0.00001 -0.00005 -0.00002 -0.00008 1.80189 A31 1.91189 0.00001 0.00008 0.00007 0.00015 1.91204 A32 2.08411 -0.00001 -0.00004 0.00006 0.00002 2.08413 A33 3.94286 0.00001 0.00012 -0.00001 0.00011 3.94298 A34 3.88006 0.00000 0.00001 -0.00001 -0.00001 3.88006 A35 2.12804 0.00000 0.00010 0.00008 0.00018 2.12822 A36 2.20221 0.00001 0.00003 0.00008 0.00011 2.20232 D1 0.00433 0.00000 0.00003 0.00001 0.00004 0.00438 D2 3.13720 0.00000 0.00003 0.00004 0.00007 3.13727 D3 -3.13580 0.00000 0.00004 0.00002 0.00006 -3.13574 D4 -0.00293 0.00000 0.00004 0.00004 0.00009 -0.00285 D5 0.01078 0.00000 -0.00002 0.00002 0.00000 0.01078 D6 -3.13671 0.00000 -0.00003 0.00000 -0.00003 -3.13674 D7 -3.13228 0.00000 -0.00003 0.00002 -0.00002 -3.13230 D8 0.00342 0.00000 -0.00004 -0.00001 -0.00005 0.00337 D9 -0.01679 0.00000 -0.00001 -0.00006 -0.00007 -0.01686 D10 3.09385 0.00000 0.00000 -0.00005 -0.00005 3.09380 D11 3.13355 0.00000 -0.00001 -0.00008 -0.00009 3.13346 D12 -0.03900 0.00000 0.00000 -0.00008 -0.00008 -0.03908 D13 0.01428 0.00000 -0.00002 0.00007 0.00005 0.01434 D14 -3.08852 0.00000 0.00003 0.00016 0.00018 -3.08834 D15 -3.09622 0.00000 -0.00003 0.00007 0.00004 -3.09618 D16 0.08416 0.00000 0.00002 0.00015 0.00017 0.08433 D17 -1.69193 0.00000 0.00010 -0.00018 -0.00008 -1.69201 D18 2.46515 0.00000 0.00010 -0.00011 -0.00001 2.46514 D19 0.33711 -0.00001 0.00000 -0.00019 -0.00019 0.33692 D20 1.41832 0.00000 0.00011 -0.00017 -0.00006 1.41825 D21 -0.70779 0.00000 0.00011 -0.00011 0.00001 -0.70778 D22 -2.83583 -0.00001 0.00001 -0.00018 -0.00018 -2.83600 D23 0.00066 0.00000 0.00003 -0.00004 -0.00001 0.00065 D24 -3.13872 0.00000 0.00003 -0.00004 0.00000 -3.13872 D25 3.10288 0.00000 -0.00002 -0.00012 -0.00014 3.10273 D26 -0.03650 0.00000 -0.00002 -0.00012 -0.00014 -0.03664 D27 2.82665 -0.00001 0.00001 -0.00030 -0.00029 2.82636 D28 0.84048 -0.00001 0.00001 -0.00021 -0.00020 0.84028 D29 -0.27590 0.00000 0.00006 -0.00021 -0.00015 -0.27605 D30 -2.26207 -0.00001 0.00006 -0.00012 -0.00006 -2.26213 D31 -0.01325 0.00000 -0.00001 -0.00001 -0.00002 -0.01327 D32 3.13424 0.00000 0.00000 0.00002 0.00001 3.13425 D33 3.12613 0.00000 -0.00001 -0.00001 -0.00002 3.12611 D34 -0.00957 0.00000 -0.00001 0.00002 0.00001 -0.00956 D35 0.41616 0.00000 -0.00027 0.00006 -0.00021 0.41595 D36 2.39867 0.00001 -0.00022 0.00014 -0.00008 2.39859 D37 -1.72278 0.00000 -0.00023 0.00012 -0.00011 -1.72289 D38 0.25974 0.00001 -0.00018 0.00019 0.00001 0.25975 D39 -1.10354 0.00000 -0.00029 0.00016 -0.00013 -1.10367 D40 3.07663 0.00000 -0.00026 0.00025 -0.00001 3.07662 D41 1.05448 0.00000 -0.00031 0.00024 -0.00007 1.05441 D42 0.46518 0.00001 0.00037 -0.00008 0.00030 0.46548 D43 -1.43392 0.00001 0.00042 -0.00008 0.00035 -1.43357 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.513654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8416 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1087 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2161 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8774 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7432 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3016 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1246 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5498 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0446 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2045 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.713 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2292 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8309 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8995 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0505 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0492 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9109 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5061 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4031 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5859 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7585 -DE/DX = 0.0 ! ! A24 A(4,11,14) 113.3285 -DE/DX = 0.0 ! ! A25 A(4,11,16) 108.9254 -DE/DX = 0.0 ! ! A26 A(14,11,16) 102.8309 -DE/DX = 0.0 ! ! A27 A(14,11,18) 108.9827 -DE/DX = 0.0 ! ! A28 A(16,11,18) 109.742 -DE/DX = 0.0 ! ! A29 A(10,15,16) 101.7875 -DE/DX = 0.0 ! ! A30 A(10,15,17) 103.2451 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.5432 -DE/DX = 0.0 ! ! A32 A(11,16,15) 119.4106 -DE/DX = 0.0 ! ! A33 L(15,10,19,3,-1) 225.9092 -DE/DX = 0.0 ! ! A34 L(4,11,18,14,-1) 222.3112 -DE/DX = 0.0 ! ! A35 L(15,10,19,3,-2) 121.9276 -DE/DX = 0.0 ! ! A36 L(4,11,18,14,-2) 126.1773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2483 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7483 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.668 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.168 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6174 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7203 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4663 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.196 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9618 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2645 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5392 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2344 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8185 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9594 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.4002 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8219 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -96.9404 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2428 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 19.3152 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 81.2636 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5532 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -162.4808 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0378 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8353 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7817 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.0915 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 161.955 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1558 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -15.8076 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -129.6068 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.7591 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.5786 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.1142 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.5481 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) 23.8442 -DE/DX = 0.0 ! ! D36 D(3,10,15,17) 137.4338 -DE/DX = 0.0 ! ! D37 D(7,10,15,16) -98.7078 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) 14.8818 -DE/DX = 0.0 ! ! D39 D(4,11,16,15) -63.2279 -DE/DX = 0.0 ! ! D40 D(14,11,16,15) 176.2782 -DE/DX = 0.0 ! ! D41 D(18,11,16,15) 60.4175 -DE/DX = 0.0 ! ! D42 D(10,15,16,11) 26.6528 -DE/DX = 0.0 ! ! D43 D(17,15,16,11) -82.1575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828426 -2.124573 -0.106723 2 6 0 -3.436409 -2.222443 -0.091393 3 6 0 -2.645380 -1.065638 0.015391 4 6 0 -3.272001 0.193830 0.086116 5 6 0 -4.669826 0.283807 0.067132 6 6 0 -5.447440 -0.872308 -0.021024 7 1 0 -0.839685 -1.136955 1.154948 8 1 0 -5.434941 -3.026037 -0.184280 9 1 0 -2.963162 -3.200516 -0.154331 10 6 0 -1.168073 -1.178295 0.092399 11 6 0 -2.423913 1.433019 0.130761 12 1 0 -5.152685 1.259061 0.119219 13 1 0 -6.533404 -0.799452 -0.028637 14 1 0 -2.980257 2.355508 -0.131555 15 16 0 -0.281381 0.133890 -0.847467 16 8 0 -1.432659 1.355111 -0.900743 17 8 0 0.802564 0.521457 0.058589 18 1 0 -1.931930 1.575975 1.112150 19 1 0 -0.799773 -2.152853 -0.278587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395538 0.000000 3 C 2.429392 1.405463 0.000000 4 C 2.799042 2.428357 1.408515 0.000000 5 C 2.419850 2.797810 2.433528 1.400846 0.000000 6 C 1.399532 2.423234 2.808957 2.425008 1.396086 7 H 4.298519 3.078088 2.136402 2.971457 4.227516 8 H 1.089272 2.156043 3.415359 3.888311 3.406417 9 H 2.153864 1.088371 2.165063 3.416838 3.886162 10 C 3.785931 2.503871 1.483596 2.511828 3.794819 11 C 4.300528 3.799593 2.511104 1.502277 2.523661 12 H 3.406637 3.887266 3.420758 2.161663 1.089489 13 H 2.160785 3.408844 3.897373 3.411235 2.157671 14 H 4.846387 4.600796 3.440636 2.192110 2.680684 15 S 5.130787 4.009757 2.787810 3.133525 4.485244 16 O 4.926450 4.179589 2.858326 2.388649 3.544535 17 O 6.223894 5.051770 3.795926 4.087808 5.477554 18 H 4.854832 4.259103 2.947883 2.181481 3.202786 19 H 4.032417 2.644189 2.162111 3.428096 4.586299 6 7 8 9 10 6 C 0.000000 7 H 4.762810 0.000000 8 H 2.159944 5.145731 0.000000 9 H 3.407340 3.237538 2.478110 0.000000 10 C 4.291791 1.112906 4.657989 2.715253 0.000000 11 C 3.805166 3.188025 5.389686 4.673512 2.897855 12 H 2.156219 5.041389 4.305095 4.975608 4.671034 13 H 1.088432 5.825223 2.487675 4.304362 5.380051 14 H 4.064235 4.293535 5.915174 5.556097 3.977679 15 S 5.327626 2.436476 6.081458 4.334818 1.841576 16 O 4.674802 3.284491 5.977127 4.863468 2.733951 17 O 6.404019 2.578626 7.179844 5.298973 2.602635 18 H 4.431363 2.924863 5.927084 5.047998 3.034695 19 H 4.827726 1.757460 4.717640 2.406925 1.105911 11 12 13 14 15 11 C 0.000000 12 H 2.734336 0.000000 13 H 4.679450 2.483087 0.000000 14 H 1.108745 2.446329 4.752811 0.000000 15 S 2.689815 5.092160 6.374119 3.568199 0.000000 16 O 1.432709 3.858516 5.605382 1.996873 1.679184 17 O 3.353551 6.001061 7.454450 4.208281 1.464951 18 H 1.107072 3.385205 5.302604 1.803736 2.940071 19 H 3.957761 5.545020 5.896498 5.010134 2.412788 16 17 18 19 16 O 0.000000 17 O 2.571287 0.000000 18 H 2.085616 3.114395 0.000000 19 H 3.618485 3.135778 4.137642 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 -2.998041 -0.931150 -0.162290 2 6 0 -1.725033 -1.489839 -0.040461 3 6 0 -0.605354 -0.665246 0.163731 4 6 0 -0.779400 0.731193 0.223569 5 6 0 -2.060187 1.284401 0.097399 6 6 0 -3.168613 0.455915 -0.087154 7 1 0 0.969977 -1.340428 1.439142 8 1 0 -3.861746 -1.577066 -0.314994 9 1 0 -1.601750 -2.569779 -0.095968 10 6 0 0.737590 -1.266605 0.353277 11 6 0 0.426588 1.614447 0.372865 12 1 0 -2.192518 2.364934 0.141251 13 1 0 -4.163267 0.888464 -0.177975 14 1 0 0.234206 2.670699 0.096034 15 16 0 2.087320 -0.324974 -0.473137 16 8 0 1.418385 1.211551 -0.579326 17 8 0 3.157841 -0.325356 0.526896 18 1 0 0.853335 1.581757 1.393859 19 1 0 0.789525 -2.307274 -0.017329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254816 0.6885721 0.5673037 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07101 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100458 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166727 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 S 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 O 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 0.790867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611869 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020737 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851091 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 S 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 O 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845423 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779707 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558781 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703541 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861609 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811375 Mulliken charges: 1 1 C -0.111172 2 C -0.207550 3 C 0.095661 4 C -0.100458 5 C -0.125078 6 C -0.166727 7 H 0.209133 8 H 0.145877 9 H 0.153588 10 C -0.611869 11 C -0.020737 12 H 0.148909 13 H 0.150859 14 H 0.154577 15 S 1.220293 16 O -0.558781 17 O -0.703541 18 H 0.138391 19 H 0.188625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053962 3 C 0.095661 4 C -0.100458 5 C 0.023831 6 C -0.015868 10 C -0.214111 11 C 0.272230 15 S 1.220293 16 O -0.558781 17 O -0.703541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9226 Z= -0.8326 Tot= 4.1612 N-N= 3.410997474068D+02 E-N=-6.104169595863D+02 KE=-3.436849929205D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-4.8284261293,-2.1245728359,-0.106722643| C,-3.4364089967,-2.2224433684,-0.0913925203|C,-2.6453803271,-1.0656382 ,0.0153913609|C,-3.2720010676,0.1938300622,0.086116014|C,-4.6698259938 ,0.2838069912,0.0671318203|C,-5.4474397994,-0.8723078814,-0.0210237818 |H,-0.8396845057,-1.1369549587,1.1549483356|H,-5.4349408636,-3.0260369 668,-0.1842796572|H,-2.9631618346,-3.2005164428,-0.1543309262|C,-1.168 0731066,-1.1782952394,0.0923992455|C,-2.4239126201,1.4330188219,0.1307 608594|H,-5.1526852911,1.2590611792,0.1192192672|H,-6.5334036255,-0.79 94519378,-0.0286373709|H,-2.9802570318,2.3555079158,-0.1315553964|S,-0 .2813813161,0.1338900802,-0.847466702|O,-1.4326586952,1.3551114811,-0. 9007433252|O,0.8025638171,0.5214572029,0.058588852|H,-1.9319299231,1.5 759749922,1.1121501074|H,-0.7997730098,-2.1528527256,-0.2785870391||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.469e-009|RMSF=1. 245e-005|Dipole=-1.3710978,-0.8734052,-0.1935071|PG=C01 [X(C8H8O2S1)]| |@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:09:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8284261293,-2.1245728359,-0.106722643 C,0,-3.4364089967,-2.2224433684,-0.0913925203 C,0,-2.6453803271,-1.0656382,0.0153913609 C,0,-3.2720010676,0.1938300622,0.086116014 C,0,-4.6698259938,0.2838069912,0.0671318203 C,0,-5.4474397994,-0.8723078814,-0.0210237818 H,0,-0.8396845057,-1.1369549587,1.1549483356 H,0,-5.4349408636,-3.0260369668,-0.1842796572 H,0,-2.9631618346,-3.2005164428,-0.1543309262 C,0,-1.1680731066,-1.1782952394,0.0923992455 C,0,-2.4239126201,1.4330188219,0.1307608594 H,0,-5.1526852911,1.2590611792,0.1192192672 H,0,-6.5334036255,-0.7994519378,-0.0286373709 H,0,-2.9802570318,2.3555079158,-0.1315553964 S,0,-0.2813813161,0.1338900802,-0.847466702 O,0,-1.4326586952,1.3551114811,-0.9007433252 O,0,0.8025638171,0.5214572029,0.058588852 H,0,-1.9319299231,1.5759749922,1.1121501074 H,0,-0.7997730098,-2.1528527256,-0.2785870391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8416 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1087 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2161 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8774 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9064 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2992 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7432 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9557 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3016 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1246 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5498 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0446 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2045 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.713 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2292 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9398 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8309 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8995 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0505 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0492 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9109 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5061 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4031 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5859 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7585 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 113.3285 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 108.9254 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 102.8309 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 108.9827 calculate D2E/DX2 analytically ! ! A28 A(16,11,18) 109.742 calculate D2E/DX2 analytically ! ! A29 A(10,15,16) 101.7875 calculate D2E/DX2 analytically ! ! A30 A(10,15,17) 103.2451 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 109.5432 calculate D2E/DX2 analytically ! ! A32 A(11,16,15) 119.4106 calculate D2E/DX2 analytically ! ! A33 L(15,10,19,3,-1) 225.9092 calculate D2E/DX2 analytically ! ! A34 L(4,11,18,14,-1) 222.3112 calculate D2E/DX2 analytically ! ! A35 L(15,10,19,3,-2) 121.9276 calculate D2E/DX2 analytically ! ! A36 L(4,11,18,14,-2) 126.1773 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2483 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7483 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.668 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.168 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6174 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7203 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4663 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.196 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9618 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2645 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5392 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2344 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8185 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9594 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.4002 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8219 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -96.9404 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 141.2428 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 19.3152 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 81.2636 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -40.5532 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -162.4808 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0378 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8353 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7817 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.0915 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 161.955 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1558 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -15.8076 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -129.6068 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7591 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.5786 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.1142 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.5481 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) 23.8442 calculate D2E/DX2 analytically ! ! D36 D(3,10,15,17) 137.4338 calculate D2E/DX2 analytically ! ! D37 D(7,10,15,16) -98.7078 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,17) 14.8818 calculate D2E/DX2 analytically ! ! D39 D(4,11,16,15) -63.2279 calculate D2E/DX2 analytically ! ! D40 D(14,11,16,15) 176.2782 calculate D2E/DX2 analytically ! ! D41 D(18,11,16,15) 60.4175 calculate D2E/DX2 analytically ! ! D42 D(10,15,16,11) 26.6528 calculate D2E/DX2 analytically ! ! D43 D(17,15,16,11) -82.1575 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 -4.828426 -2.124573 -0.106723 2 6 0 -3.436409 -2.222443 -0.091393 3 6 0 -2.645380 -1.065638 0.015391 4 6 0 -3.272001 0.193830 0.086116 5 6 0 -4.669826 0.283807 0.067132 6 6 0 -5.447440 -0.872308 -0.021024 7 1 0 -0.839685 -1.136955 1.154948 8 1 0 -5.434941 -3.026037 -0.184280 9 1 0 -2.963162 -3.200516 -0.154331 10 6 0 -1.168073 -1.178295 0.092399 11 6 0 -2.423913 1.433019 0.130761 12 1 0 -5.152685 1.259061 0.119219 13 1 0 -6.533404 -0.799452 -0.028637 14 1 0 -2.980257 2.355508 -0.131555 15 16 0 -0.281381 0.133890 -0.847467 16 8 0 -1.432659 1.355111 -0.900743 17 8 0 0.802564 0.521457 0.058589 18 1 0 -1.931930 1.575975 1.112150 19 1 0 -0.799773 -2.152853 -0.278587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395538 0.000000 3 C 2.429392 1.405463 0.000000 4 C 2.799042 2.428357 1.408515 0.000000 5 C 2.419850 2.797810 2.433528 1.400846 0.000000 6 C 1.399532 2.423234 2.808957 2.425008 1.396086 7 H 4.298519 3.078088 2.136402 2.971457 4.227516 8 H 1.089272 2.156043 3.415359 3.888311 3.406417 9 H 2.153864 1.088371 2.165063 3.416838 3.886162 10 C 3.785931 2.503871 1.483596 2.511828 3.794819 11 C 4.300528 3.799593 2.511104 1.502277 2.523661 12 H 3.406637 3.887266 3.420758 2.161663 1.089489 13 H 2.160785 3.408844 3.897373 3.411235 2.157671 14 H 4.846387 4.600796 3.440636 2.192110 2.680684 15 S 5.130787 4.009757 2.787810 3.133525 4.485244 16 O 4.926450 4.179589 2.858326 2.388649 3.544535 17 O 6.223894 5.051770 3.795926 4.087808 5.477554 18 H 4.854832 4.259103 2.947883 2.181481 3.202786 19 H 4.032417 2.644189 2.162111 3.428096 4.586299 6 7 8 9 10 6 C 0.000000 7 H 4.762810 0.000000 8 H 2.159944 5.145731 0.000000 9 H 3.407340 3.237538 2.478110 0.000000 10 C 4.291791 1.112906 4.657989 2.715253 0.000000 11 C 3.805166 3.188025 5.389686 4.673512 2.897855 12 H 2.156219 5.041389 4.305095 4.975608 4.671034 13 H 1.088432 5.825223 2.487675 4.304362 5.380051 14 H 4.064235 4.293535 5.915174 5.556097 3.977679 15 S 5.327626 2.436476 6.081458 4.334818 1.841576 16 O 4.674802 3.284491 5.977127 4.863468 2.733951 17 O 6.404019 2.578626 7.179844 5.298973 2.602635 18 H 4.431363 2.924863 5.927084 5.047998 3.034695 19 H 4.827726 1.757460 4.717640 2.406925 1.105911 11 12 13 14 15 11 C 0.000000 12 H 2.734336 0.000000 13 H 4.679450 2.483087 0.000000 14 H 1.108745 2.446329 4.752811 0.000000 15 S 2.689815 5.092160 6.374119 3.568199 0.000000 16 O 1.432709 3.858516 5.605382 1.996873 1.679184 17 O 3.353551 6.001061 7.454450 4.208281 1.464951 18 H 1.107072 3.385205 5.302604 1.803736 2.940071 19 H 3.957761 5.545020 5.896498 5.010134 2.412788 16 17 18 19 16 O 0.000000 17 O 2.571287 0.000000 18 H 2.085616 3.114395 0.000000 19 H 3.618485 3.135778 4.137642 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 -2.998041 -0.931150 -0.162290 2 6 0 -1.725033 -1.489839 -0.040461 3 6 0 -0.605354 -0.665246 0.163731 4 6 0 -0.779400 0.731193 0.223569 5 6 0 -2.060187 1.284401 0.097399 6 6 0 -3.168613 0.455915 -0.087154 7 1 0 0.969977 -1.340428 1.439142 8 1 0 -3.861746 -1.577066 -0.314994 9 1 0 -1.601750 -2.569779 -0.095968 10 6 0 0.737590 -1.266605 0.353277 11 6 0 0.426588 1.614447 0.372865 12 1 0 -2.192518 2.364934 0.141251 13 1 0 -4.163267 0.888464 -0.177975 14 1 0 0.234206 2.670699 0.096034 15 16 0 2.087320 -0.324974 -0.473137 16 8 0 1.418385 1.211551 -0.579326 17 8 0 3.157841 -0.325356 0.526896 18 1 0 0.853335 1.581757 1.393859 19 1 0 0.789525 -2.307274 -0.017329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254816 0.6885721 0.5673037 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 341.0997474068 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\product_min_pm6.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) = -0.789677778280E-01 A.U. after 2 cycles NFock= 1 Conv=0.23D-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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11126 -1.07101 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100458 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166727 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 S 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 O 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 0.790867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611869 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020737 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851091 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 S 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 O 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845423 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779707 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558781 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703541 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861609 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811375 Mulliken charges: 1 1 C -0.111172 2 C -0.207550 3 C 0.095661 4 C -0.100458 5 C -0.125078 6 C -0.166727 7 H 0.209133 8 H 0.145877 9 H 0.153588 10 C -0.611869 11 C -0.020737 12 H 0.148909 13 H 0.150859 14 H 0.154577 15 S 1.220293 16 O -0.558781 17 O -0.703541 18 H 0.138391 19 H 0.188625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053962 3 C 0.095661 4 C -0.100458 5 C 0.023831 6 C -0.015868 10 C -0.214111 11 C 0.272230 15 S 1.220293 16 O -0.558781 17 O -0.703541 APT charges: 1 1 C -0.104381 2 C -0.271595 3 C 0.210308 4 C -0.146054 5 C -0.105653 6 C -0.263734 7 H 0.207792 8 H 0.181976 9 H 0.180912 10 C -0.820859 11 C 0.101585 12 H 0.173439 13 H 0.194151 14 H 0.129594 15 S 1.587563 16 O -0.760337 17 O -0.817136 18 H 0.108364 19 H 0.214041 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077595 2 C -0.090683 3 C 0.210308 4 C -0.146054 5 C 0.067787 6 C -0.069583 10 C -0.399026 11 C 0.339542 15 S 1.587563 16 O -0.760337 17 O -0.817136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9226 Z= -0.8326 Tot= 4.1612 N-N= 3.410997474068D+02 E-N=-6.104169596303D+02 KE=-3.436849929167D+01 Exact polarizability: 142.018 -3.482 102.860 8.202 -0.310 38.571 Approx polarizability: 106.390 -5.824 95.500 10.283 -0.287 30.848 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 --- -0.8466 -0.7532 -0.0877 0.5291 1.1582 1.2879 Low frequencies --- 46.1683 115.6843 147.1271 Diagonal vibrational polarizability: 36.7889018 35.3744232 54.1378923 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 -- 46.1681 115.6843 147.1271 Red. masses -- 5.4292 4.9244 3.6107 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5076 3.4726 5.3344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 0.00 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6708 270.8064 296.5029 Red. masses -- 3.9031 4.8790 5.1589 Frc consts -- 0.1288 0.2108 0.2672 IR Inten -- 13.4704 3.1904 19.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 -0.01 -0.02 0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 0.02 0.04 -0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 -0.02 0.09 -0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 -0.11 0.08 0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 -0.11 0.05 -0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 -0.08 -0.02 -0.03 7 1 0.15 -0.24 -0.12 0.04 0.37 0.13 0.03 0.29 0.00 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 0.01 -0.07 0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 0.07 0.05 -0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 0.03 0.17 -0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 0.03 -0.12 0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 -0.15 0.04 -0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 -0.10 -0.07 -0.06 14 1 -0.11 0.06 -0.31 0.12 0.06 0.29 0.19 -0.02 0.46 15 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 0.15 0.06 -0.01 16 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 -0.21 -0.13 -0.16 17 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 0.07 -0.19 0.08 18 1 0.05 0.37 -0.12 0.13 -0.21 0.06 0.17 -0.49 0.05 19 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1221 351.3836 431.1204 Red. masses -- 3.8828 4.5214 3.4629 Frc consts -- 0.2662 0.3289 0.3792 IR Inten -- 7.6198 13.0862 39.3896 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 -0.03 0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 -0.04 0.05 -0.07 4 6 -0.03 0.17 0.05 -0.06 0.11 -0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 0.04 -0.07 0.03 7 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 -0.23 -0.31 0.00 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.10 -0.03 0.12 -0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 0.02 -0.07 0.12 14 1 0.13 0.10 -0.01 0.23 -0.01 0.12 0.20 0.08 0.41 15 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 0.19 0.00 0.09 0.03 0.10 -0.15 17 8 0.02 0.07 -0.05 -0.08 0.11 0.05 0.08 -0.03 -0.06 18 1 0.01 0.12 0.07 -0.01 -0.23 0.06 0.18 -0.41 -0.02 19 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 -0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6567 468.5972 558.3008 Red. masses -- 3.0395 3.5935 4.0365 Frc consts -- 0.3557 0.4649 0.7413 IR Inten -- 9.9661 0.2456 5.8582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 13 14 15 A A A Frequencies -- 578.4873 643.4310 692.1836 Red. masses -- 5.4941 7.7066 4.5227 Frc consts -- 1.0833 1.8798 1.2767 IR Inten -- 5.6358 72.1992 23.6665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 15 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 19 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.7472 798.4104 831.0048 Red. masses -- 4.8004 1.2224 5.2337 Frc consts -- 1.5603 0.4591 2.1295 IR Inten -- 26.7501 49.9842 8.1510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 19 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7672 881.2884 902.3529 Red. masses -- 1.7940 2.9499 1.4698 Frc consts -- 0.7868 1.3499 0.7051 IR Inten -- 82.7914 5.0251 11.7178 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.03 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 19 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1259 971.5907 984.8573 Red. masses -- 1.5611 1.7184 1.7032 Frc consts -- 0.8285 0.9557 0.9734 IR Inten -- 8.7891 6.7399 0.6985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.10 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.34 0.07 0.06 0.10 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 19 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.2000 1068.0148 1084.7597 Red. masses -- 1.8430 6.4790 2.4074 Frc consts -- 1.1931 4.3543 1.6690 IR Inten -- 78.7664 151.3438 78.5977 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 7 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 0.59 -0.06 -0.11 8 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 9 1 0.09 -0.02 -0.08 0.21 0.00 0.05 -0.12 -0.05 -0.07 10 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 11 6 -0.06 0.04 0.02 -0.03 0.06 0.01 0.16 -0.10 -0.13 12 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 13 1 -0.03 -0.05 0.00 -0.11 -0.20 -0.03 0.03 0.11 0.02 14 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 15 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 16 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 17 8 0.08 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 18 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 19 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 28 29 30 A A A Frequencies -- 1104.0448 1131.4280 1150.4907 Red. masses -- 2.5105 1.3025 1.4231 Frc consts -- 1.8030 0.9824 1.1098 IR Inten -- 7.1562 20.6642 8.4058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 -0.01 -0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 -0.01 -0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 0.01 0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 -0.01 -0.02 0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 -0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 -0.01 0.02 0.00 0.09 -0.03 0.01 7 1 0.50 0.02 -0.11 0.04 0.03 -0.01 -0.12 -0.02 0.03 8 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 0.13 0.00 0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 -0.03 0.01 0.09 0.01 -0.02 0.00 12 1 -0.40 -0.06 -0.07 0.18 0.02 0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 0.01 0.05 0.01 -0.08 -0.41 -0.03 14 1 -0.21 -0.02 0.04 0.48 -0.01 -0.34 0.07 -0.02 -0.08 15 16 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 0.04 0.01 -0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.09 0.10 0.01 -0.68 0.01 0.34 -0.15 -0.03 0.07 19 1 -0.33 0.01 -0.03 0.00 -0.01 0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8527 1199.9403 1236.7663 Red. masses -- 1.4209 1.1321 1.2291 Frc consts -- 1.1204 0.9604 1.1077 IR Inten -- 9.1132 54.8601 25.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 8 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 9 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 11 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 12 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 13 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 14 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 16 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 19 1 0.14 -0.05 0.10 0.35 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9420 1265.1817 1268.5984 Red. masses -- 1.2917 1.2157 1.1293 Frc consts -- 1.1814 1.1466 1.0708 IR Inten -- 29.8312 18.2876 26.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 15 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8716 1294.1304 1354.1087 Red. masses -- 1.8481 1.5702 4.1435 Frc consts -- 1.7642 1.5494 4.4764 IR Inten -- 24.4270 39.6112 5.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 19 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 40 41 42 A A A Frequencies -- 1490.1860 1532.3181 1638.7894 Red. masses -- 4.9347 5.0439 10.4082 Frc consts -- 6.4565 6.9778 16.4692 IR Inten -- 14.7372 38.8673 4.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9365 2652.9825 2655.2931 Red. masses -- 10.9550 1.0843 1.0856 Frc consts -- 17.5711 4.4963 4.5097 IR Inten -- 16.8110 65.7420 89.6612 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 0.03 0.16 -0.08 0.71 -0.07 0.04 -0.33 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 0.03 -0.04 0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 -0.08 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.07 -0.02 -0.13 -0.01 -0.32 -0.28 -0.01 -0.68 19 1 0.00 0.00 -0.02 -0.04 0.51 0.15 0.02 -0.24 -0.07 46 47 48 A A A Frequencies -- 2720.0026 2734.2560 2747.4231 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5590 4.6263 4.7569 IR Inten -- 60.5511 89.7760 13.7925 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 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 -0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.34 -0.08 9 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 14 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 19 1 0.00 0.06 0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0952 2757.7836 2766.7497 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8023 4.8670 IR Inten -- 65.0123 213.2290 135.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 8 1 0.48 0.36 0.08 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.72 0.04 -0.06 0.48 0.03 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 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.075412620.990873181.26116 X 0.99998 0.00026 0.00617 Y -0.00031 0.99996 0.00941 Z -0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68857 0.56730 Zero-point vibrational energy 356047.7 (Joules/Mol) 85.09745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.43 166.44 211.68 340.52 389.63 (Kelvin) 426.60 490.80 505.56 620.29 641.20 674.21 803.27 832.31 925.75 995.90 1068.65 1148.73 1195.63 1241.33 1267.98 1298.28 1365.58 1397.90 1416.99 1508.12 1536.63 1560.73 1588.47 1627.87 1655.30 1664.45 1726.44 1779.43 1792.63 1820.31 1825.23 1831.38 1861.96 1948.26 2144.04 2204.66 2357.85 2373.89 3817.05 3820.37 3913.47 3933.98 3952.92 3959.65 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.336 Vibration 1 0.595 1.979 4.975 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643910D-46 -46.191175 -106.359111 Total V=0 0.153326D+17 16.185615 37.268756 Vib (Bot) 0.843575D-60 -60.073877 -138.325213 Vib (Bot) 1 0.447922D+01 0.651202 1.499448 Vib (Bot) 2 0.176825D+01 0.247543 0.569988 Vib (Bot) 3 0.137932D+01 0.139666 0.321592 Vib (Bot) 4 0.829746D+00 -0.081055 -0.186636 Vib (Bot) 5 0.713358D+00 -0.146692 -0.337771 Vib (Bot) 6 0.642656D+00 -0.192021 -0.442145 Vib (Bot) 7 0.543950D+00 -0.264441 -0.608899 Vib (Bot) 8 0.524594D+00 -0.280177 -0.645131 Vib (Bot) 9 0.403800D+00 -0.393834 -0.906836 Vib (Bot) 10 0.386150D+00 -0.413244 -0.951529 Vib (Bot) 11 0.360381D+00 -0.443238 -1.020594 Vib (Bot) 12 0.278845D+00 -0.554637 -1.277098 Vib (Bot) 13 0.263814D+00 -0.578702 -1.332512 Vib (V=0) 0.200869D+03 2.302914 5.302655 Vib (V=0) 1 0.500704D+01 0.699581 1.610845 Vib (V=0) 2 0.233758D+01 0.368766 0.849115 Vib (V=0) 3 0.196715D+01 0.293837 0.676586 Vib (V=0) 4 0.146875D+01 0.166948 0.384412 Vib (V=0) 5 0.137114D+01 0.137081 0.315641 Vib (V=0) 6 0.131425D+01 0.118679 0.273268 Vib (V=0) 7 0.123884D+01 0.093014 0.214174 Vib (V=0) 8 0.122471D+01 0.088032 0.202701 Vib (V=0) 9 0.114269D+01 0.057930 0.133388 Vib (V=0) 10 0.113175D+01 0.053752 0.123768 Vib (V=0) 11 0.111634D+01 0.047796 0.110055 Vib (V=0) 12 0.107250D+01 0.030397 0.069991 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891635D+06 5.950187 13.700813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022262 0.000000645 -0.000001096 2 6 0.000021456 -0.000000987 -0.000003296 3 6 -0.000003871 -0.000024595 0.000003662 4 6 0.000001985 0.000026209 0.000007524 5 6 0.000008269 -0.000008462 0.000001152 6 6 0.000004260 -0.000006561 -0.000000978 7 1 -0.000002246 0.000004062 -0.000000654 8 1 0.000002866 0.000002656 0.000001657 9 1 -0.000003406 -0.000001262 -0.000003163 10 6 0.000014157 0.000027922 -0.000035835 11 6 -0.000016566 0.000006333 0.000037267 12 1 -0.000001602 0.000003287 0.000001640 13 1 -0.000002282 0.000000095 -0.000000513 14 1 -0.000005811 0.000002040 -0.000009662 15 16 -0.000013656 -0.000012829 0.000022012 16 8 0.000016121 -0.000011851 -0.000023891 17 8 0.000001637 -0.000009979 0.000003304 18 1 0.000002073 -0.000000619 -0.000008428 19 1 -0.000001122 0.000003894 0.000009297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037267 RMS 0.000012450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034903 RMS 0.000006408 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 --- 0.00136 0.00680 0.00781 0.01164 0.01235 Eigenvalues --- 0.01810 0.02041 0.02266 0.02699 0.02786 Eigenvalues --- 0.02921 0.03003 0.03564 0.04021 0.05269 Eigenvalues --- 0.06384 0.07271 0.07589 0.09046 0.09056 Eigenvalues --- 0.10616 0.10928 0.11063 0.11091 0.12188 Eigenvalues --- 0.13707 0.14429 0.15176 0.15631 0.16179 Eigenvalues --- 0.16377 0.19356 0.21230 0.24482 0.25046 Eigenvalues --- 0.25280 0.25852 0.26347 0.26460 0.27369 Eigenvalues --- 0.27914 0.28122 0.33907 0.38413 0.40234 Eigenvalues --- 0.48189 0.49299 0.52686 0.53120 0.53614 Eigenvalues --- 0.68750 Angle between quadratic step and forces= 63.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036306 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00000 0.00006 0.00006 2.63724 R2 2.64473 -0.00001 0.00000 -0.00004 -0.00004 2.64469 R3 2.05843 0.00000 0.00000 -0.00002 -0.00002 2.05841 R4 2.65594 0.00000 0.00000 -0.00004 -0.00004 2.65590 R5 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66171 0.00001 0.00000 0.00007 0.00007 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64722 0.00000 0.00000 -0.00003 -0.00003 2.64719 R9 2.83889 0.00000 0.00000 -0.00001 -0.00001 2.83888 R10 2.63822 0.00000 0.00000 0.00003 0.00003 2.63825 R11 2.05884 0.00000 0.00000 0.00002 0.00002 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.10309 0.00000 0.00000 0.00005 0.00005 2.10314 R14 3.48007 -0.00003 0.00000 -0.00023 -0.00023 3.47985 R15 2.08987 -0.00001 0.00000 -0.00002 -0.00002 2.08984 R16 2.09522 0.00001 0.00000 0.00003 0.00003 2.09525 R17 2.70743 0.00003 0.00000 0.00012 0.00012 2.70755 R18 2.09206 -0.00001 0.00000 -0.00005 -0.00005 2.09201 R19 3.17320 0.00000 0.00000 -0.00006 -0.00006 3.17314 R20 2.76836 0.00000 0.00000 0.00002 0.00002 2.76838 A1 2.09817 0.00000 0.00000 -0.00002 -0.00002 2.09815 A2 2.09226 0.00000 0.00000 -0.00002 -0.00002 2.09224 A3 2.09276 0.00000 0.00000 0.00004 0.00004 2.09280 A4 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08991 0.00000 0.00000 -0.00004 -0.00004 2.08987 A6 2.09362 0.00001 0.00000 0.00006 0.00006 2.09368 A7 2.08220 0.00001 0.00000 0.00005 0.00005 2.08226 A8 2.09657 0.00000 0.00000 0.00003 0.00003 2.09660 A9 2.10399 -0.00001 0.00000 -0.00008 -0.00009 2.10391 A10 2.09517 -0.00001 0.00000 -0.00007 -0.00007 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10684 0.00001 0.00000 0.00000 0.00000 2.10684 A13 2.09840 0.00001 0.00000 0.00004 0.00004 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09144 0.00000 0.00000 -0.00004 -0.00004 2.09141 A16 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09528 0.00000 0.00000 0.00001 0.00001 2.09528 A18 2.09525 0.00000 0.00000 -0.00002 -0.00002 2.09523 A19 1.91831 0.00000 0.00000 -0.00015 -0.00015 1.91816 A20 1.98106 0.00001 0.00000 0.00012 0.00012 1.98117 A21 1.96180 0.00000 0.00000 0.00004 0.00004 1.96184 A22 1.89518 0.00000 0.00000 -0.00007 -0.00007 1.89511 A23 1.82838 0.00000 0.00000 -0.00009 -0.00009 1.82830 A24 1.97796 0.00000 0.00000 -0.00008 -0.00008 1.97787 A25 1.90111 0.00000 0.00000 -0.00005 -0.00005 1.90105 A26 1.79474 0.00000 0.00000 -0.00008 -0.00008 1.79466 A27 1.90211 0.00000 0.00000 0.00013 0.00013 1.90223 A28 1.91536 0.00000 0.00000 -0.00006 -0.00006 1.91530 A29 1.77653 0.00000 0.00000 -0.00007 -0.00007 1.77646 A30 1.80197 -0.00001 0.00000 -0.00009 -0.00009 1.80188 A31 1.91189 0.00001 0.00000 0.00016 0.00016 1.91205 A32 2.08411 -0.00001 0.00000 0.00003 0.00003 2.08414 A33 3.94286 0.00001 0.00000 0.00016 0.00016 3.94302 A34 3.88006 0.00000 0.00000 0.00005 0.00005 3.88011 A35 2.12804 0.00000 0.00000 0.00029 0.00030 2.12833 A36 2.20221 0.00001 0.00000 0.00020 0.00020 2.20241 D1 0.00433 0.00000 0.00000 0.00003 0.00003 0.00436 D2 3.13720 0.00000 0.00000 0.00004 0.00004 3.13724 D3 -3.13580 0.00000 0.00000 0.00006 0.00006 -3.13574 D4 -0.00293 0.00000 0.00000 0.00007 0.00007 -0.00286 D5 0.01078 0.00000 0.00000 0.00010 0.00010 0.01087 D6 -3.13671 0.00000 0.00000 0.00006 0.00006 -3.13665 D7 -3.13228 0.00000 0.00000 0.00007 0.00007 -3.13221 D8 0.00342 0.00000 0.00000 0.00003 0.00003 0.00345 D9 -0.01679 0.00000 0.00000 -0.00021 -0.00021 -0.01700 D10 3.09385 0.00000 0.00000 -0.00029 -0.00029 3.09356 D11 3.13355 0.00000 0.00000 -0.00022 -0.00022 3.13333 D12 -0.03900 0.00000 0.00000 -0.00030 -0.00030 -0.03930 D13 0.01428 0.00000 0.00000 0.00027 0.00027 0.01456 D14 -3.08852 0.00000 0.00000 0.00047 0.00047 -3.08805 D15 -3.09622 0.00000 0.00000 0.00035 0.00035 -3.09587 D16 0.08416 0.00000 0.00000 0.00055 0.00055 0.08471 D17 -1.69193 0.00000 0.00000 -0.00025 -0.00025 -1.69218 D18 2.46515 0.00000 0.00000 -0.00013 -0.00013 2.46502 D19 0.33711 -0.00001 0.00000 -0.00042 -0.00042 0.33669 D20 1.41832 0.00000 0.00000 -0.00032 -0.00032 1.41800 D21 -0.70779 0.00000 0.00000 -0.00020 -0.00020 -0.70799 D22 -2.83583 -0.00001 0.00000 -0.00050 -0.00050 -2.83632 D23 0.00066 0.00000 0.00000 -0.00015 -0.00015 0.00051 D24 -3.13872 0.00000 0.00000 -0.00014 -0.00014 -3.13886 D25 3.10288 0.00000 0.00000 -0.00035 -0.00035 3.10252 D26 -0.03650 0.00000 0.00000 -0.00035 -0.00035 -0.03685 D27 2.82665 -0.00001 0.00000 -0.00068 -0.00068 2.82597 D28 0.84048 -0.00001 0.00000 -0.00050 -0.00050 0.83997 D29 -0.27590 0.00000 0.00000 -0.00048 -0.00048 -0.27637 D30 -2.26207 -0.00001 0.00000 -0.00030 -0.00030 -2.26237 D31 -0.01325 0.00000 0.00000 -0.00004 -0.00004 -0.01328 D32 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D33 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D34 -0.00957 0.00000 0.00000 -0.00001 -0.00001 -0.00957 D35 0.41616 0.00000 0.00000 -0.00029 -0.00029 0.41587 D36 2.39867 0.00001 0.00000 -0.00017 -0.00017 2.39850 D37 -1.72278 0.00000 0.00000 -0.00012 -0.00012 -1.72290 D38 0.25974 0.00001 0.00000 -0.00001 -0.00001 0.25973 D39 -1.10354 0.00000 0.00000 -0.00016 -0.00016 -1.10369 D40 3.07663 0.00000 0.00000 0.00000 0.00000 3.07664 D41 1.05448 0.00000 0.00000 -0.00008 -0.00008 1.05440 D42 0.46518 0.00001 0.00000 0.00049 0.00049 0.46567 D43 -1.43392 0.00001 0.00000 0.00056 0.00056 -1.43336 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-2.849779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8416 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1087 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2161 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8774 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7432 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3016 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1246 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5498 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0446 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2045 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.713 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2292 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8309 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8995 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0505 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0492 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9109 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5061 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4031 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5859 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7585 -DE/DX = 0.0 ! ! A24 A(4,11,14) 113.3285 -DE/DX = 0.0 ! ! A25 A(4,11,16) 108.9254 -DE/DX = 0.0 ! ! A26 A(14,11,16) 102.8309 -DE/DX = 0.0 ! ! A27 A(14,11,18) 108.9827 -DE/DX = 0.0 ! ! A28 A(16,11,18) 109.742 -DE/DX = 0.0 ! ! A29 A(10,15,16) 101.7875 -DE/DX = 0.0 ! ! A30 A(10,15,17) 103.2451 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.5432 -DE/DX = 0.0 ! ! A32 A(11,16,15) 119.4106 -DE/DX = 0.0 ! ! A33 L(15,10,19,3,-1) 225.9092 -DE/DX = 0.0 ! ! A34 L(4,11,18,14,-1) 222.3112 -DE/DX = 0.0 ! ! A35 L(15,10,19,3,-2) 121.9276 -DE/DX = 0.0 ! ! A36 L(4,11,18,14,-2) 126.1773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2483 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7483 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.668 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.168 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6174 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7203 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4663 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.196 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9618 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2645 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5392 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2344 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8185 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9594 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.4002 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8219 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -96.9404 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2428 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 19.3152 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 81.2636 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5532 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -162.4808 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0378 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8353 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7817 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.0915 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 161.955 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1558 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -15.8076 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -129.6068 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.7591 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.5786 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.1142 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.5481 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) 23.8442 -DE/DX = 0.0 ! ! D36 D(3,10,15,17) 137.4338 -DE/DX = 0.0 ! ! D37 D(7,10,15,16) -98.7078 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) 14.8818 -DE/DX = 0.0 ! ! D39 D(4,11,16,15) -63.2279 -DE/DX = 0.0 ! ! D40 D(14,11,16,15) 176.2782 -DE/DX = 0.0 ! ! D41 D(18,11,16,15) 60.4175 -DE/DX = 0.0 ! ! D42 D(10,15,16,11) 26.6528 -DE/DX = 0.0 ! ! D43 D(17,15,16,11) -82.1575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.8284261293,-2.1245728359,-0.106722643|C,- 3.4364089967,-2.2224433684,-0.0913925203|C,-2.6453803271,-1.0656382,0. 0153913609|C,-3.2720010676,0.1938300622,0.086116014|C,-4.6698259938,0. 2838069912,0.0671318203|C,-5.4474397994,-0.8723078814,-0.0210237818|H, -0.8396845057,-1.1369549587,1.1549483356|H,-5.4349408636,-3.0260369668 ,-0.1842796572|H,-2.9631618346,-3.2005164428,-0.1543309262|C,-1.168073 1066,-1.1782952394,0.0923992455|C,-2.4239126201,1.4330188219,0.1307608 594|H,-5.1526852911,1.2590611792,0.1192192672|H,-6.5334036255,-0.79945 19378,-0.0286373709|H,-2.9802570318,2.3555079158,-0.1315553964|S,-0.28 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:09:11 2018.