Entering Link 1 = C:\G09W\l1.exe PID= 4900. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Pro duct optimisation PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.62827 -1.06833 0.00026 C -4.25547 -1.06833 0.00026 C -3.53353 0.15679 0.00026 C -4.2514 1.38066 0.00063 C -5.67281 1.35129 0.00079 C -6.34432 0.15331 0.0005 H -1.7865 -0.35647 -0.86281 H -6.189 -2.01467 0.00018 H -3.69068 -2.01265 0.00004 C -2.1118 0.18634 0. C -3.52865 2.60538 0.00075 H -6.22006 2.30574 0.00087 H -7.44396 0.12694 0.0006 H -3.8424 3.15493 0.86357 S -1.43978 1.38356 0.00002 O -2.15579 2.60545 0.00048 O 0.18697 1.40335 -0.37711 H -3.84274 3.1553 -0.86171 H -1.78618 -0.35667 0.86256 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) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 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) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A32 A(10,15,17) 119.1521 estimate D2E/DX2 ! ! A33 A(16,15,17) 118.8378 estimate D2E/DX2 ! ! A34 A(11,16,15) 120.3669 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) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 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) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -165.0266 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -42.5288 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 72.4755 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -122.5059 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -0.0078 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 165.0738 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.628267 -1.068329 0.000263 2 6 0 -4.255466 -1.068329 0.000263 3 6 0 -3.533528 0.156792 0.000263 4 6 0 -4.251398 1.380658 0.000633 5 6 0 -5.672814 1.351285 0.000787 6 6 0 -6.344319 0.153310 0.000497 7 1 0 -1.786501 -0.356465 -0.862813 8 1 0 -6.188998 -2.014675 0.000183 9 1 0 -3.690677 -2.012651 0.000035 10 6 0 -2.111801 0.186335 0.000000 11 6 0 -3.528648 2.605384 0.000748 12 1 0 -6.220055 2.305741 0.000869 13 1 0 -7.443956 0.126943 0.000599 14 1 0 -3.842397 3.154932 0.863568 15 16 0 -1.439775 1.383560 0.000016 16 8 0 -2.155787 2.605452 0.000475 17 8 0 0.186965 1.403347 -0.377109 18 1 0 -3.842741 3.155297 -0.861715 19 1 0 -1.786178 -0.356670 0.862563 --------------------------------------------------------------------- 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 4.001352 2.710616 2.015053 3.136695 4.331934 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 4.665893 4.330341 3.135210 2.014941 2.710712 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 6.329970 5.097724 3.941875 4.454467 5.872183 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 S 5.056488 1.972912 5.839788 4.074409 1.372941 16 O 4.853535 3.107185 6.132892 4.866494 2.419517 17 O 6.660545 2.688386 7.244179 5.181447 2.628242 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 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 1.070000 2.668076 4.783791 0.000000 15 S 2.419968 4.868418 6.134271 3.107422 0.000000 16 O 1.372861 4.075304 5.840183 1.972691 1.416225 17 O 3.923449 6.481288 7.746150 4.565424 1.670000 18 H 1.070000 2.667850 4.783646 1.725283 3.107390 19 H 3.542978 5.243112 5.743459 4.069323 1.972912 16 17 18 19 16 O 0.000000 17 O 2.660097 0.000000 18 H 1.972691 4.420713 0.000000 19 H 3.107085 2.920229 4.420011 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 -2.907405 -1.075220 -0.025300 2 6 0 -1.613545 -1.531818 0.019716 3 6 0 -0.525083 -0.616821 0.031861 4 6 0 -0.794065 0.775886 -0.002825 5 6 0 -2.143532 1.220962 -0.049005 6 6 0 -3.175411 0.314779 -0.060042 7 1 0 0.974522 -1.698898 -0.768596 8 1 0 -3.751078 -1.780992 -0.034862 9 1 0 -1.395741 -2.610036 0.046894 10 6 0 0.824736 -1.061842 0.077941 11 6 0 0.295027 1.690243 0.009465 12 1 0 -2.341417 2.302895 -0.075849 13 1 0 -4.220599 0.655663 -0.095751 14 1 0 0.158375 2.329819 0.856324 15 16 0 1.856864 -0.156545 0.088728 16 8 0 1.588974 1.233684 0.054210 17 8 0 3.407131 -0.686412 -0.235021 18 1 0 0.206115 2.296133 -0.867970 19 1 0 0.926814 -1.665053 0.955789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6586695 0.7112216 0.5666320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.494198801784 -2.031872184053 -0.047810367222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.049157220583 -2.894717326461 0.037257655911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.992263818144 -1.165622204031 0.060208931765 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.500564828188 1.466211645149 -0.005338913999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.050687805423 2.307283265068 -0.092606297138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -6.000656352531 0.594845965811 -0.113462810474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.841579795955 -3.210451339296 -1.452435646296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.088510558607 -3.365587411442 -0.065880384960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.637568152056 -4.932253715780 0.088616953108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.558525788862 -2.006590476048 0.147286703405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.557520147693 3.194096913302 0.017886894688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.424636926073 4.351840979300 -0.143334142088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.975776800702 1.239024158254 -0.180942253886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.299285559039 4.402719678043 1.618217513184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.508964614605 -0.295827196632 0.167671354215 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.002725726678 2.331325008249 0.102441831720 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.438544842831 -1.297129987562 -0.444125356640 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.389501306141 4.339062825344 -1.640224955140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.751424727134 -3.146493786231 1.806178666384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4704054184 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) = 0.214005058444 A.U. after 24 cycles NFock= 23 Conv=0.79D-08 -V/T= 1.0062 ********************************************************************** 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 -- -1.27021 -1.14779 -1.11906 -1.03833 -0.98658 Alpha occ. eigenvalues -- -0.91040 -0.89891 -0.82915 -0.80209 -0.70025 Alpha occ. eigenvalues -- -0.68327 -0.67198 -0.64927 -0.59872 -0.59612 Alpha occ. eigenvalues -- -0.57899 -0.55180 -0.54735 -0.51143 -0.50573 Alpha occ. eigenvalues -- -0.48877 -0.46464 -0.44944 -0.44262 -0.38161 Alpha occ. eigenvalues -- -0.36020 -0.35243 -0.34521 -0.23978 Alpha virt. eigenvalues -- -0.01833 -0.01230 -0.00682 0.05226 0.07020 Alpha virt. eigenvalues -- 0.07624 0.11700 0.11963 0.14181 0.14510 Alpha virt. eigenvalues -- 0.14788 0.15201 0.15426 0.15830 0.17037 Alpha virt. eigenvalues -- 0.18226 0.18719 0.18904 0.19173 0.20182 Alpha virt. eigenvalues -- 0.20257 0.20593 0.21422 0.29276 0.32270 Alpha virt. eigenvalues -- 0.33070 0.34699 0.35983 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.27021 -1.14779 -1.11906 -1.03833 -0.98658 1 1 C 1S 0.01146 -0.09506 0.31263 -0.36832 -0.08161 2 1PX 0.01495 -0.04343 0.08962 -0.04863 -0.12716 3 1PY 0.00430 -0.01512 0.08174 -0.04377 0.14505 4 1PZ 0.00028 -0.00086 0.00088 -0.00042 -0.00647 5 2 C 1S 0.05962 -0.16560 0.28368 -0.24990 -0.38956 6 1PX 0.04591 -0.04334 -0.04684 0.11864 -0.07018 7 1PY 0.02568 -0.04409 0.11815 -0.03488 -0.01665 8 1PZ 0.00049 -0.00015 -0.00356 0.00423 -0.00199 9 3 C 1S 0.24848 -0.24754 0.24943 0.06299 -0.31974 10 1PX 0.12162 -0.04202 -0.15876 0.11293 0.04520 11 1PY 0.02191 0.06617 0.08401 0.11512 0.14047 12 1PZ 0.00139 -0.00175 -0.00545 0.00158 -0.00364 13 4 C 1S 0.16487 -0.03420 0.40281 0.31264 0.10956 14 1PX 0.08817 0.06239 -0.07173 0.13731 -0.13709 15 1PY -0.04177 0.09443 -0.01355 0.11777 0.15104 16 1PZ 0.00242 -0.00012 -0.00181 0.00156 -0.00790 17 5 C 1S 0.02630 -0.05933 0.37131 0.00030 0.41436 18 1PX 0.02689 0.00710 0.04639 0.16007 -0.05235 19 1PY -0.01264 0.04072 -0.11468 0.08772 -0.02451 20 1PZ 0.00086 -0.00059 0.00343 0.00277 -0.00138 21 6 C 1S 0.00810 -0.07744 0.32968 -0.28120 0.31531 22 1PX 0.01146 -0.03177 0.12577 -0.02354 0.05957 23 1PY -0.00230 0.01527 -0.02615 0.09435 0.12766 24 1PZ 0.00033 -0.00118 0.00397 -0.00247 -0.00097 25 7 H 1S 0.16712 -0.17555 -0.06761 0.02276 -0.01299 26 8 H 1S 0.00047 -0.02491 0.08752 -0.13469 -0.03435 27 9 H 1S 0.02424 -0.06268 0.07169 -0.08458 -0.17356 28 10 C 1S 0.44880 -0.38443 -0.14659 0.07393 -0.03284 29 1PX 0.04603 -0.00017 -0.12796 -0.05740 0.23067 30 1PY 0.12618 0.02250 -0.00146 0.00783 0.04465 31 1PZ -0.00922 0.00305 0.00208 0.00305 -0.00684 32 11 C 1S 0.19944 0.23753 0.24539 0.41122 -0.00647 33 1PX 0.07422 0.17028 -0.06714 -0.13833 -0.11477 34 1PY -0.11022 -0.04320 -0.03574 -0.00693 0.01402 35 1PZ 0.00186 0.00381 -0.00086 -0.00272 -0.00589 36 12 H 1S 0.00710 -0.00865 0.11568 0.03036 0.17902 37 13 H 1S -0.00030 -0.01969 0.09282 -0.10142 0.13327 38 14 H 1S 0.05954 0.08567 0.10616 0.18692 0.01045 39 15 S 1S 0.52256 -0.07150 -0.22097 -0.17933 0.26928 40 1PX -0.20762 0.03670 -0.00231 -0.07939 0.08802 41 1PY 0.02681 0.34531 0.07748 -0.12843 -0.07256 42 1PZ -0.03815 0.00101 0.01912 0.02231 -0.03725 43 1D 0 -0.05711 -0.00983 0.01900 0.02525 -0.01868 44 1D+1 -0.00088 0.00160 0.00235 0.00258 -0.00539 45 1D-1 -0.00074 -0.00394 -0.00104 0.00109 0.00222 46 1D+2 -0.02366 -0.04602 0.00748 0.04106 -0.00119 47 1D-2 0.00796 -0.05382 -0.01629 0.01224 0.00282 48 16 O 1S 0.41656 0.63044 0.02625 -0.26188 -0.09657 49 1PX -0.09611 -0.11209 -0.09106 -0.18127 0.08305 50 1PY -0.16999 -0.03303 0.07838 0.15972 -0.09781 51 1PZ -0.01062 -0.00944 0.00010 0.00140 -0.00530 52 17 O 1S 0.02678 -0.05635 -0.07534 -0.08464 0.22051 53 1PX -0.06224 0.04627 0.06121 0.04880 -0.11105 54 1PY 0.01309 0.01558 -0.01111 -0.03015 0.02957 55 1PZ 0.00552 -0.00773 -0.00978 -0.00843 0.01831 56 18 H 1S 0.06117 0.08687 0.10607 0.18650 0.01260 57 19 H 1S 0.16175 -0.17255 -0.06339 0.02681 -0.02271 6 7 8 9 10 O O O O O Eigenvalues -- -0.91040 -0.89891 -0.82915 -0.80209 -0.70025 1 1 C 1S 0.38546 -0.02595 -0.26092 0.03393 0.15245 2 1PX -0.03749 0.13507 0.06262 -0.19372 0.01154 3 1PY -0.04575 -0.13505 0.04319 0.22602 -0.03359 4 1PZ -0.00027 0.00599 0.00069 -0.01018 0.00345 5 2 C 1S 0.09514 0.20853 0.11265 -0.29219 -0.18615 6 1PX -0.22496 -0.00639 0.22734 0.08519 -0.20429 7 1PY -0.07307 0.02068 -0.02833 0.16161 0.12839 8 1PZ -0.00524 -0.00220 0.00611 -0.00183 -0.00215 9 3 C 1S -0.28614 0.08351 0.10037 0.26301 -0.08533 10 1PX 0.03209 -0.17884 -0.01468 0.09087 -0.01580 11 1PY -0.07639 0.07364 -0.25913 0.18695 0.18148 12 1PZ 0.00085 -0.01264 0.00207 -0.00523 0.01250 13 4 C 1S -0.17045 0.22599 -0.21958 0.05705 0.13509 14 1PX 0.15523 -0.00998 -0.09691 0.19764 -0.26002 15 1PY 0.19317 -0.01132 0.01230 -0.27098 -0.10751 16 1PZ -0.00023 -0.00378 -0.00403 0.00825 0.00821 17 5 C 1S -0.21755 -0.06418 0.19218 -0.29713 0.09726 18 1PX -0.04421 0.20709 -0.16903 -0.09369 0.24973 19 1PY 0.03198 0.02731 0.03241 -0.16303 -0.09285 20 1PZ -0.00198 0.00434 -0.00575 0.00004 0.01332 21 6 C 1S 0.08314 -0.32097 0.09658 0.24052 -0.21155 22 1PX -0.08876 0.04666 0.03942 -0.13439 0.21536 23 1PY -0.18965 -0.03525 0.21968 -0.15003 -0.15566 24 1PZ 0.00119 0.00173 -0.00335 -0.00104 0.01108 25 7 H 1S 0.05605 -0.09010 0.11443 -0.05524 0.11241 26 8 H 1S 0.20365 -0.02168 -0.15857 0.01747 0.07754 27 9 H 1S 0.05975 0.08017 0.09322 -0.21391 -0.18771 28 10 C 1S 0.05718 -0.21944 0.10053 -0.04030 0.14256 29 1PX 0.17285 0.04553 -0.13410 -0.18888 0.13723 30 1PY -0.05451 0.04669 -0.20587 0.09138 -0.16989 31 1PZ -0.00352 -0.02392 -0.00812 -0.01700 0.04916 32 11 C 1S 0.37104 0.01202 0.06058 -0.00840 -0.16441 33 1PX 0.04129 -0.14467 0.22540 0.07103 0.22963 34 1PY 0.10876 -0.03057 0.12808 -0.09839 -0.05020 35 1PZ -0.00374 -0.01079 0.00014 -0.00019 0.03282 36 12 H 1S -0.07242 -0.03539 0.12286 -0.21622 -0.04040 37 13 H 1S 0.05214 -0.17304 0.06015 0.15400 -0.25555 38 14 H 1S 0.19402 0.00379 0.05661 -0.04686 -0.09955 39 15 S 1S 0.05831 0.21598 -0.16331 -0.09565 -0.17216 40 1PX 0.04162 0.27474 0.15553 0.07092 -0.01640 41 1PY -0.19866 0.03007 -0.08585 0.00228 -0.17567 42 1PZ -0.01863 -0.06876 -0.01827 -0.02265 0.04557 43 1D 0 0.00653 -0.01672 0.00793 0.00426 0.00400 44 1D+1 -0.00396 -0.01103 -0.00614 -0.00361 -0.00317 45 1D-1 0.00329 0.00346 0.00271 0.00220 0.00200 46 1D+2 0.03344 0.00964 0.02187 0.04108 0.00173 47 1D-2 0.00580 -0.03588 -0.01108 -0.02269 0.02626 48 16 O 1S -0.11152 -0.05096 0.19880 -0.02314 0.21914 49 1PX -0.20020 0.12895 -0.10416 -0.08085 -0.10067 50 1PY 0.18222 -0.11841 0.27906 0.06300 0.30080 51 1PZ -0.01219 -0.01652 -0.01449 -0.01042 0.02878 52 17 O 1S 0.20866 0.58331 0.43217 0.35241 0.08862 53 1PX -0.06947 -0.16169 -0.03196 -0.00766 0.03480 54 1PY -0.00464 0.06768 -0.00046 0.00965 -0.05691 55 1PZ 0.01099 0.02664 0.00600 -0.00081 0.00305 56 18 H 1S 0.19665 0.01008 0.05958 -0.04375 -0.12523 57 19 H 1S 0.04762 -0.11223 0.10298 -0.06513 0.15114 11 12 13 14 15 O O O O O Eigenvalues -- -0.68327 -0.67198 -0.64927 -0.59872 -0.59612 1 1 C 1S -0.16389 -0.05200 -0.04605 0.01834 0.15018 2 1PX 0.27025 0.06451 -0.00126 -0.01247 0.03470 3 1PY 0.12345 0.03793 0.30528 -0.00458 -0.00326 4 1PZ -0.00228 0.04040 -0.00666 -0.01154 0.00509 5 2 C 1S 0.11648 0.04533 -0.04366 -0.01526 -0.11958 6 1PX 0.00998 0.01626 0.18856 0.00311 -0.08306 7 1PY 0.15459 0.02579 0.21349 0.03049 0.29224 8 1PZ -0.01980 0.08746 -0.00016 -0.04449 0.00168 9 3 C 1S -0.01590 -0.00236 0.00251 0.02642 0.16462 10 1PX -0.27491 -0.07353 -0.19505 0.01640 0.15502 11 1PY 0.09910 0.01580 -0.16591 -0.01619 -0.11133 12 1PZ -0.05423 0.22303 -0.00496 -0.09394 0.02653 13 4 C 1S -0.09836 -0.02361 0.01720 -0.02798 -0.26890 14 1PX -0.01316 0.02176 -0.12100 -0.02177 -0.08395 15 1PY -0.20099 -0.02736 0.10887 -0.00311 -0.03894 16 1PZ -0.03067 0.18490 -0.00943 0.14907 -0.01045 17 5 C 1S -0.06299 -0.03189 -0.15589 0.01408 0.11594 18 1PX -0.13864 -0.05197 0.17619 -0.00214 -0.08889 19 1PY -0.19962 -0.04277 -0.17914 0.03018 0.16616 20 1PZ -0.01268 0.06985 0.00687 0.06830 -0.00951 21 6 C 1S 0.04346 0.03228 0.06678 -0.01785 -0.14052 22 1PX 0.15429 0.01188 0.01730 0.00967 0.22465 23 1PY 0.08968 0.03119 -0.23464 -0.01201 -0.07700 24 1PZ -0.00360 0.03413 0.00434 0.02722 0.00739 25 7 H 1S -0.06371 -0.28941 0.13395 0.22580 -0.17625 26 8 H 1S -0.25827 -0.07188 -0.14885 0.01801 0.05982 27 9 H 1S -0.04218 0.00841 -0.12751 -0.02944 -0.27555 28 10 C 1S -0.14085 -0.03529 0.02734 -0.00287 0.01536 29 1PX 0.32958 0.06899 0.06895 -0.01846 -0.25167 30 1PY 0.20177 0.06507 -0.30406 0.03283 0.31934 31 1PZ -0.11115 0.53324 0.00367 -0.48245 0.05816 32 11 C 1S 0.05913 0.03169 0.09620 0.00264 0.04530 33 1PX 0.23074 0.00717 -0.17671 -0.00787 0.05006 34 1PY 0.03249 0.01568 0.26939 0.06104 0.34664 35 1PZ -0.05564 0.32475 -0.01880 0.52942 -0.05708 36 12 H 1S -0.13788 -0.03698 -0.20523 0.02748 0.18847 37 13 H 1S -0.05556 0.01328 -0.02592 -0.01853 -0.23514 38 14 H 1S -0.00671 0.17872 0.15662 0.30629 0.13471 39 15 S 1S 0.18718 0.08157 0.06001 0.01054 0.09298 40 1PX -0.07866 -0.00384 0.16319 0.00107 -0.02817 41 1PY -0.19957 -0.02490 0.07064 0.00672 0.07090 42 1PZ -0.08376 0.34759 0.00245 -0.05054 -0.00333 43 1D 0 0.00992 -0.00699 -0.00220 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0.84574 38 14 H 1S 0.00000 0.00000 0.84119 39 15 S 1S 0.00000 0.00000 0.00000 1.83149 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80918 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78810 42 1PZ 0.00000 0.82767 43 1D 0 0.00000 0.00000 0.16446 44 1D+1 0.00000 0.00000 0.00000 0.02852 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05005 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.07913 47 1D-2 0.00000 0.10500 48 16 O 1S 0.00000 0.00000 1.81206 49 1PX 0.00000 0.00000 0.00000 1.37221 50 1PY 0.00000 0.00000 0.00000 0.00000 1.53751 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.71566 52 17 O 1S 0.00000 1.95180 53 1PX 0.00000 0.00000 1.36196 54 1PY 0.00000 0.00000 0.00000 1.82656 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.66569 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85129 57 19 H 1S 0.00000 0.71479 Gross orbital populations: 1 1 1 C 1S 1.10526 2 1PX 1.02307 3 1PY 1.01096 4 1PZ 0.98753 5 2 C 1S 1.10926 6 1PX 0.98498 7 1PY 1.06788 8 1PZ 1.02865 9 3 C 1S 1.06009 10 1PX 0.87454 11 1PY 0.95359 12 1PZ 1.01986 13 4 C 1S 1.09638 14 1PX 0.98111 15 1PY 0.98119 16 1PZ 1.00895 17 5 C 1S 1.10564 18 1PX 0.96631 19 1PY 1.06938 20 1PZ 1.00992 21 6 C 1S 1.10646 22 1PX 1.05811 23 1PY 0.98176 24 1PZ 0.99252 25 7 H 1S 0.73224 26 8 H 1S 0.84701 27 9 H 1S 0.84317 28 10 C 1S 1.07834 29 1PX 1.19848 30 1PY 1.31957 31 1PZ 1.23413 32 11 C 1S 1.05664 33 1PX 0.88553 34 1PY 1.04169 35 1PZ 1.15598 36 12 H 1S 0.84371 37 13 H 1S 0.84574 38 14 H 1S 0.84119 39 15 S 1S 1.83149 40 1PX 0.80918 41 1PY 0.78810 42 1PZ 0.82767 43 1D 0 0.16446 44 1D+1 0.02852 45 1D-1 0.05005 46 1D+2 0.07913 47 1D-2 0.10500 48 16 O 1S 1.81206 49 1PX 1.37221 50 1PY 1.53751 51 1PZ 1.71566 52 17 O 1S 1.95180 53 1PX 1.36196 54 1PY 1.82656 55 1PZ 1.66569 56 18 H 1S 0.85129 57 19 H 1S 0.71479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.190784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.908083 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067637 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138852 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 0.732239 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847008 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843166 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.830522 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.139850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843710 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 0.845738 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.683623 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.437431 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.806013 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851291 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 0.714787 Mulliken charges: 1 1 C -0.126825 2 C -0.190784 3 C 0.091917 4 C -0.067637 5 C -0.151247 6 C -0.138852 7 H 0.267761 8 H 0.152992 9 H 0.156834 10 C -0.830522 11 C -0.139850 12 H 0.156290 13 H 0.154262 14 H 0.158806 15 S 1.316377 16 O -0.437431 17 O -0.806013 18 H 0.148709 19 H 0.285213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026167 2 C -0.033950 3 C 0.091917 4 C -0.067637 5 C 0.005043 6 C 0.015410 10 C -0.277547 11 C 0.167664 15 S 1.316377 16 O -0.437431 17 O -0.806013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6744 Y= -0.2468 Z= 0.3839 Tot= 7.6879 N-N= 3.454704054184D+02 E-N=-6.175197243992D+02 KE=-3.474882762567D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.270210 -1.124558 2 O -1.147788 -1.019469 3 O -1.119056 -1.088469 4 O -1.038326 -0.987970 5 O -0.986581 -0.937635 6 O -0.910399 -0.861461 7 O -0.898913 -0.814181 8 O -0.829146 -0.743571 9 O -0.802090 -0.759522 10 O -0.700249 -0.637954 11 O -0.683267 -0.596343 12 O -0.671978 -0.600659 13 O -0.649271 -0.579821 14 O -0.598723 -0.558140 15 O -0.596121 -0.580561 16 O -0.578985 -0.515988 17 O -0.551802 -0.462943 18 O -0.547352 -0.509918 19 O -0.511429 -0.450471 20 O -0.505731 -0.453082 21 O -0.488768 -0.414255 22 O -0.464642 -0.417510 23 O -0.449441 -0.387973 24 O -0.442623 -0.375088 25 O -0.381609 -0.391427 26 O -0.360200 -0.378044 27 O -0.352434 -0.268231 28 O -0.345213 -0.255255 29 O -0.239778 -0.203915 30 V -0.018330 -0.252909 31 V -0.012297 -0.284856 32 V -0.006822 -0.183690 33 V 0.052261 -0.141071 34 V 0.070203 -0.244081 35 V 0.076243 -0.167883 36 V 0.116998 -0.191582 37 V 0.119627 -0.132363 38 V 0.141811 -0.117171 39 V 0.145097 -0.262821 40 V 0.147881 -0.197093 41 V 0.152012 -0.191257 42 V 0.154258 -0.227829 43 V 0.158303 -0.157522 44 V 0.170373 -0.193778 45 V 0.182257 -0.244451 46 V 0.187188 -0.251381 47 V 0.189043 -0.248850 48 V 0.191733 -0.239823 49 V 0.201823 -0.229883 50 V 0.202567 -0.230046 51 V 0.205927 -0.205762 52 V 0.214215 -0.239087 53 V 0.292756 -0.088575 54 V 0.322700 -0.117926 55 V 0.330698 -0.123023 56 V 0.346990 -0.083000 57 V 0.359827 -0.056083 Total kinetic energy from orbitals=-3.474882762567D+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 -0.018027968 0.000575819 0.000002718 2 6 0.019274059 0.001240545 0.000157292 3 6 -0.100921981 -0.002427969 0.000877243 4 6 -0.027167099 -0.079892856 0.000317721 5 6 0.011666267 0.014489082 0.000094518 6 6 -0.008028777 -0.015457368 0.000017230 7 1 0.013431322 -0.049001708 -0.037918771 8 1 0.002537827 0.004111405 -0.000020971 9 1 -0.003444785 0.003902619 0.000016083 10 6 -0.137912824 -0.314162970 -0.029040500 11 6 -0.053352090 0.069501066 -0.006724257 12 1 0.001905244 -0.004459626 0.000033033 13 1 0.004823661 0.000149281 -0.000017172 14 1 -0.003528855 0.021917694 0.023394001 15 16 0.422545852 0.287888330 0.033449477 16 8 -0.028628176 0.096804065 -0.007255913 17 8 -0.105895639 -0.018058382 0.006724375 18 1 -0.006057926 0.022134812 -0.023069056 19 1 0.016781888 -0.039253840 0.038962949 ------------------------------------------------------------------- Cartesian Forces: Max 0.422545852 RMS 0.087746916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420388624 RMS 0.051117903 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02380 Eigenvalues --- 0.04534 0.05351 0.05906 0.06349 0.08098 Eigenvalues --- 0.08326 0.12391 0.12799 0.12924 0.13352 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23257 0.23973 0.24472 0.24555 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38147 Eigenvalues --- 0.39757 0.39821 0.40357 0.41525 0.42256 Eigenvalues --- 0.42748 0.48483 0.49241 0.49801 1.07507 Eigenvalues --- 1.34342 RFO step: Lambda=-2.25517959D-01 EMin= 1.80443312D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.04076390 RMS(Int)= 0.00057268 Iteration 2 RMS(Cart)= 0.00067453 RMS(Int)= 0.00025158 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00025158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00833 0.00000 0.00897 0.00900 2.60322 R2 2.67590 -0.01171 0.00000 -0.00892 -0.00887 2.66704 R3 2.07869 -0.00483 0.00000 -0.00540 -0.00540 2.07329 R4 2.68721 -0.00419 0.00000 -0.00435 -0.00437 2.68284 R5 2.07933 -0.00512 0.00000 -0.00572 -0.00572 2.07360 R6 2.68127 0.03109 0.00000 0.01328 0.01297 2.69424 R7 2.68725 0.09344 0.00000 0.09560 0.09560 2.78285 R8 2.68666 -0.00329 0.00000 -0.00519 -0.00522 2.68144 R9 2.68735 0.10775 0.00000 0.08571 0.08544 2.77279 R10 2.59524 0.01024 0.00000 0.00912 0.00914 2.60438 R11 2.07909 -0.00482 0.00000 -0.00539 -0.00539 2.07371 R12 2.07861 -0.00483 0.00000 -0.00539 -0.00539 2.07322 R13 2.02201 0.05952 0.00000 0.06257 0.06257 2.08458 R14 2.59448 0.42039 0.00000 0.16955 0.16982 2.76430 R15 2.02201 0.05644 0.00000 0.05933 0.05933 2.08134 R16 2.02201 0.03116 0.00000 0.03276 0.03276 2.05476 R17 2.59433 0.08616 0.00000 0.07026 0.07027 2.66460 R18 2.02201 0.03175 0.00000 0.03338 0.03338 2.05539 R19 2.67628 0.14340 0.00000 0.07354 0.07381 2.75008 R20 3.15584 -0.10489 0.00000 -0.10580 -0.10580 3.05005 A1 2.10096 -0.00212 0.00000 -0.00243 -0.00242 2.09854 A2 2.10570 0.00097 0.00000 0.00107 0.00106 2.10676 A3 2.07652 0.00115 0.00000 0.00136 0.00136 2.07788 A4 2.10330 0.00540 0.00000 0.00436 0.00430 2.10759 A5 2.10981 -0.00369 0.00000 -0.00380 -0.00377 2.10604 A6 2.07008 -0.00171 0.00000 -0.00056 -0.00053 2.06955 A7 2.07862 0.00021 0.00000 -0.00099 -0.00097 2.07764 A8 2.12407 -0.02363 0.00000 -0.01873 -0.01850 2.10558 A9 2.08050 0.02343 0.00000 0.01972 0.01947 2.09996 A10 2.08061 -0.01454 0.00000 -0.00627 -0.00613 2.07449 A11 2.07798 0.05530 0.00000 0.02985 0.02933 2.10731 A12 2.12459 -0.04076 0.00000 -0.02359 -0.02321 2.10138 A13 2.10235 0.01065 0.00000 0.00674 0.00665 2.10900 A14 2.07073 -0.00474 0.00000 -0.00241 -0.00237 2.06836 A15 2.11010 -0.00591 0.00000 -0.00433 -0.00428 2.10582 A16 2.10053 0.00040 0.00000 -0.00142 -0.00143 2.09910 A17 2.07699 -0.00016 0.00000 0.00077 0.00077 2.07776 A18 2.10566 -0.00023 0.00000 0.00065 0.00066 2.10632 A19 1.86875 0.00445 0.00000 -0.00715 -0.00693 1.86182 A20 2.10307 -0.04487 0.00000 -0.02627 -0.02589 2.07717 A21 1.86875 0.01053 0.00000 0.00273 0.00262 1.87137 A22 1.86875 0.02877 0.00000 0.03712 0.03700 1.90575 A23 1.87557 -0.01355 0.00000 -0.02096 -0.02119 1.85438 A24 1.86875 0.01580 0.00000 0.01307 0.01290 1.88165 A25 1.86853 0.00728 0.00000 0.02256 0.02270 1.89123 A26 2.10398 0.00427 0.00000 -0.03368 -0.03393 2.07004 A27 1.86853 0.00397 0.00000 0.01851 0.01834 1.88688 A28 1.86853 -0.00837 0.00000 -0.00299 -0.00283 1.86571 A29 1.87543 -0.00371 0.00000 -0.00737 -0.00764 1.86778 A30 1.86853 -0.00437 0.00000 0.00428 0.00458 1.87311 A31 2.10005 -0.05752 0.00000 -0.03227 -0.03216 2.06789 A32 2.07960 -0.00232 0.00000 -0.02673 -0.02721 2.05239 A33 2.07411 0.05323 0.00000 0.04733 0.04634 2.12045 A34 2.10080 0.01938 0.00000 0.04265 0.04301 2.14381 D1 -0.00019 0.00019 0.00000 0.00051 0.00051 0.00031 D2 -3.14154 0.00007 0.00000 0.00023 0.00025 -3.14130 D3 3.14151 0.00011 0.00000 0.00027 0.00026 -3.14141 D4 0.00016 -0.00002 0.00000 0.00000 0.00000 0.00016 D5 -0.00005 0.00009 0.00000 0.00023 0.00022 0.00017 D6 -3.14148 -0.00012 0.00000 -0.00031 -0.00031 3.14139 D7 3.14144 0.00017 0.00000 0.00046 0.00045 -3.14130 D8 0.00001 -0.00004 0.00000 -0.00008 -0.00007 -0.00007 D9 0.00030 -0.00033 0.00000 -0.00091 -0.00088 -0.00058 D10 -3.14138 0.00017 0.00000 0.00069 0.00070 -3.14067 D11 -3.14153 -0.00021 0.00000 -0.00064 -0.00062 3.14103 D12 -0.00002 0.00029 0.00000 0.00096 0.00096 0.00094 D13 -0.00017 0.00020 0.00000 0.00058 0.00053 0.00037 D14 3.14150 0.00111 0.00000 0.00267 0.00271 -3.13898 D15 3.14150 -0.00029 0.00000 -0.00097 -0.00104 3.14047 D16 -0.00001 0.00062 0.00000 0.00112 0.00113 0.00112 D17 1.00361 -0.00526 0.00000 -0.01462 -0.01473 0.98888 D18 -3.14158 0.00513 0.00000 0.01065 0.01068 -3.13091 D19 -1.00359 0.00312 0.00000 0.01165 0.01165 -0.99194 D20 -2.13806 -0.00476 0.00000 -0.01303 -0.01313 -2.15119 D21 -0.00007 0.00563 0.00000 0.01225 0.01228 0.01220 D22 2.13792 0.00362 0.00000 0.01325 0.01325 2.15117 D23 -0.00007 0.00007 0.00000 0.00014 0.00017 0.00010 D24 -3.14138 0.00019 0.00000 0.00041 0.00043 -3.14095 D25 3.14145 -0.00086 0.00000 -0.00201 -0.00199 3.13945 D26 0.00014 -0.00074 0.00000 -0.00174 -0.00174 -0.00160 D27 -2.13815 -0.00027 0.00000 0.00367 0.00376 -2.13440 D28 0.00003 -0.00211 0.00000 -0.00516 -0.00527 -0.00524 D29 2.13820 -0.00141 0.00000 -0.00762 -0.00797 2.13024 D30 1.00352 0.00066 0.00000 0.00582 0.00596 1.00948 D31 -3.14149 -0.00118 0.00000 -0.00302 -0.00306 3.13863 D32 -1.00331 -0.00048 0.00000 -0.00547 -0.00576 -1.00907 D33 0.00018 -0.00022 0.00000 -0.00055 -0.00055 -0.00037 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D35 3.14149 -0.00034 0.00000 -0.00083 -0.00082 3.14067 D36 -0.00027 -0.00013 0.00000 -0.00028 -0.00028 -0.00055 D37 0.00015 -0.01035 0.00000 -0.02147 -0.02116 -0.02101 D38 -2.88026 0.01033 0.00000 0.02220 0.02168 -2.85858 D39 2.13814 -0.01168 0.00000 -0.01754 -0.01737 2.12077 D40 -0.74227 0.00900 0.00000 0.02612 0.02547 -0.71680 D41 -2.13784 -0.00579 0.00000 -0.01748 -0.01702 -2.15486 D42 1.26494 0.01489 0.00000 0.02618 0.02582 1.29075 D43 0.00005 -0.00251 0.00000 -0.00385 -0.00435 -0.00430 D44 2.13823 0.00319 0.00000 -0.00038 -0.00057 2.13766 D45 -2.13813 -0.00722 0.00000 -0.00825 -0.00854 -2.14667 D46 -0.00014 0.00884 0.00000 0.01736 0.01766 0.01752 D47 2.88108 -0.01993 0.00000 -0.03707 -0.03836 2.84273 Item Value Threshold Converged? Maximum Force 0.420389 0.000450 NO RMS Force 0.051118 0.000300 NO Maximum Displacement 0.150385 0.001800 NO RMS Displacement 0.040684 0.001200 NO Predicted change in Energy=-1.079254D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.647354 -1.077063 -0.000114 2 6 0 -4.269789 -1.075596 0.000038 3 6 0 -3.545074 0.145196 0.001291 4 6 0 -4.263632 1.376608 0.001677 5 6 0 -5.682162 1.341809 0.001251 6 6 0 -6.359379 0.141496 0.000597 7 1 0 -1.757087 -0.436046 -0.883564 8 1 0 -6.206626 -2.020952 -0.000913 9 1 0 -3.709099 -2.018835 -0.000791 10 6 0 -2.072453 0.143794 0.000284 11 6 0 -3.552383 2.659992 -0.000334 12 1 0 -6.229411 2.292974 0.000934 13 1 0 -7.456217 0.117532 0.000269 14 1 0 -3.867147 3.227365 0.872194 15 16 0 -1.361746 1.422256 0.015297 16 8 0 -2.142377 2.650398 0.003831 17 8 0 0.201728 1.413206 -0.385339 18 1 0 -3.869820 3.221085 -0.876359 19 1 0 -1.746315 -0.433298 0.879873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377565 0.000000 3 C 2.431769 1.419699 0.000000 4 C 2.816947 2.452212 1.425729 0.000000 5 C 2.419123 2.799758 2.449292 1.418957 0.000000 6 C 1.411335 2.418201 2.814308 2.432624 1.378178 7 H 4.040491 2.739243 2.077910 3.217474 4.398850 8 H 1.097138 2.155235 3.431627 3.913904 3.403414 9 H 2.154940 1.097303 2.170239 3.440429 3.897038 10 C 3.777619 2.513006 1.472622 2.514180 3.803320 11 C 4.284213 3.803852 2.514808 1.467295 2.504710 12 H 3.419933 3.897099 3.437822 2.168874 1.097359 13 H 2.167728 3.402480 3.911240 3.431890 2.155486 14 H 4.739004 4.408883 3.219002 2.083339 2.758287 15 S 4.961176 3.833564 2.529427 2.902277 4.321188 16 O 5.116526 4.290562 2.871168 2.474322 3.773923 17 O 6.368799 5.131971 3.974401 4.482250 5.897010 18 H 4.733023 4.403353 3.215093 2.080416 2.754354 19 H 4.050545 2.748559 2.083769 3.222402 4.406118 6 7 8 9 10 6 C 0.000000 7 H 4.721905 0.000000 8 H 2.167837 4.805143 0.000000 9 H 3.419213 2.663619 2.497528 0.000000 10 C 4.286927 1.103112 4.666639 2.712117 0.000000 11 C 3.771214 3.686277 5.381101 4.681451 2.919152 12 H 2.155400 5.313339 4.313986 4.994364 4.679667 13 H 1.097099 5.793763 2.476811 4.313346 5.383828 14 H 4.061218 4.577731 5.812084 5.320686 3.672815 15 S 5.159157 2.101793 5.943804 4.165505 1.462804 16 O 4.906904 3.234509 6.191902 4.925076 2.507581 17 O 6.694350 2.739511 7.280676 5.217409 2.632872 18 H 4.055962 4.223541 5.805689 5.314999 3.669980 19 H 4.731160 1.763472 4.815683 2.672455 1.101398 11 12 13 14 15 11 C 0.000000 12 H 2.702070 0.000000 13 H 4.658757 2.497518 0.000000 14 H 1.087333 2.685605 4.828327 0.000000 15 S 2.516173 4.944949 6.232584 3.204641 0.000000 16 O 1.410045 4.102635 5.886621 2.015386 1.455282 17 O 3.974426 6.502519 7.776348 4.629072 1.614015 18 H 1.087663 2.683040 4.823148 1.748566 3.212673 19 H 3.688508 5.320079 5.803455 4.230655 2.082898 16 17 18 19 16 O 0.000000 17 O 2.678978 0.000000 18 H 2.021009 4.481856 0.000000 19 H 3.230092 2.967358 4.576914 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 -2.945775 -1.071752 -0.024760 2 6 0 -1.648378 -1.532795 0.018664 3 6 0 -0.555790 -0.626347 0.030746 4 6 0 -0.818377 0.774574 -0.003494 5 6 0 -2.165538 1.217972 -0.048152 6 6 0 -3.206542 0.314877 -0.058344 7 1 0 0.955420 -1.791437 -0.791761 8 1 0 -3.789546 -1.772951 -0.033899 9 1 0 -1.437541 -2.609339 0.044681 10 6 0 0.830165 -1.122025 0.076026 11 6 0 0.282658 1.744426 0.004291 12 1 0 -2.361027 2.297445 -0.074970 13 1 0 -4.247205 0.660495 -0.092903 14 1 0 0.154077 2.401672 0.860905 15 16 0 1.928588 -0.156289 0.100857 16 8 0 1.606774 1.262153 0.052853 17 8 0 3.408019 -0.697569 -0.250346 18 1 0 0.195452 2.362083 -0.886723 19 1 0 0.920091 -1.757599 0.971033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5681324 0.6926013 0.5510434 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1851259406 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000387 0.000621 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) = 0.990109857383E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0029 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 -0.013872427 0.001116652 0.000000992 2 6 0.018942820 0.004093919 0.000208735 3 6 -0.048478712 0.009722543 0.000719079 4 6 -0.001646465 -0.047699945 0.000298873 5 6 0.012919656 0.012753414 0.000089160 6 6 -0.005918639 -0.012064183 -0.000008388 7 1 0.005009530 -0.027431642 -0.015163753 8 1 0.002251575 0.002806728 -0.000014625 9 1 -0.002696403 0.002708370 0.000017924 10 6 -0.112623890 -0.214756538 -0.029353234 11 6 -0.035249464 0.033681866 -0.008100947 12 1 0.001023786 -0.003296746 0.000048067 13 1 0.003564242 0.000544887 -0.000000633 14 1 0.000951803 0.011001961 0.012624369 15 16 0.315314308 0.190230231 0.037030165 16 8 -0.052680769 0.062641926 -0.006828233 17 8 -0.093160189 -0.016491242 0.003755037 18 1 -0.001361542 0.011199692 -0.012267546 19 1 0.007710778 -0.020761893 0.016944958 ------------------------------------------------------------------- Cartesian Forces: Max 0.315314308 RMS 0.062548360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.273721032 RMS 0.033220147 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.08D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2838D-01 Trust test= 1.07D+00 RLast= 3.09D-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)= 0.07377941 RMS(Int)= 0.01380910 Iteration 2 RMS(Cart)= 0.01870078 RMS(Int)= 0.00156197 Iteration 3 RMS(Cart)= 0.00012853 RMS(Int)= 0.00155968 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00155968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60322 0.00637 0.01801 0.00000 0.01819 2.62141 R2 2.66704 -0.00918 -0.01773 0.00000 -0.01744 2.64959 R3 2.07329 -0.00356 -0.01080 0.00000 -0.01080 2.06249 R4 2.68284 -0.00776 -0.00874 0.00000 -0.00884 2.67400 R5 2.07360 -0.00371 -0.01145 0.00000 -0.01145 2.06216 R6 2.69424 0.00721 0.02593 0.00000 0.02420 2.71844 R7 2.78285 0.03350 0.19120 0.00000 0.19110 2.97395 R8 2.68144 -0.00647 -0.01044 0.00000 -0.01061 2.67083 R9 2.77279 0.04704 0.17087 0.00000 0.16940 2.94219 R10 2.60438 0.00719 0.01828 0.00000 0.01839 2.62277 R11 2.07371 -0.00337 -0.01077 0.00000 -0.01077 2.06294 R12 2.07322 -0.00358 -0.01079 0.00000 -0.01079 2.06243 R13 2.08458 0.02800 0.12515 0.00000 0.12515 2.20973 R14 2.76430 0.27372 0.33963 0.00000 0.34102 3.10532 R15 2.08134 0.02669 0.11867 0.00000 0.11867 2.20001 R16 2.05476 0.01560 0.06551 0.00000 0.06551 2.12027 R17 2.66460 0.03612 0.14054 0.00000 0.14062 2.80522 R18 2.05539 0.01606 0.06676 0.00000 0.06676 2.12214 R19 2.75008 0.10257 0.14761 0.00000 0.14899 2.89908 R20 3.05005 -0.09108 -0.21159 0.00000 -0.21159 2.83845 A1 2.09854 -0.00279 -0.00485 0.00000 -0.00481 2.09373 A2 2.10676 0.00087 0.00213 0.00000 0.00211 2.10887 A3 2.07788 0.00192 0.00272 0.00000 0.00270 2.08058 A4 2.10759 0.00322 0.00860 0.00000 0.00823 2.11583 A5 2.10604 -0.00258 -0.00753 0.00000 -0.00735 2.09870 A6 2.06955 -0.00064 -0.00107 0.00000 -0.00089 2.06866 A7 2.07764 0.00177 -0.00194 0.00000 -0.00183 2.07581 A8 2.10558 -0.02054 -0.03699 0.00000 -0.03561 2.06997 A9 2.09996 0.01877 0.03893 0.00000 0.03743 2.13740 A10 2.07449 -0.00706 -0.01225 0.00000 -0.01150 2.06299 A11 2.10731 0.03724 0.05866 0.00000 0.05574 2.16306 A12 2.10138 -0.03019 -0.04641 0.00000 -0.04426 2.05712 A13 2.10900 0.00639 0.01330 0.00000 0.01280 2.12180 A14 2.06836 -0.00241 -0.00474 0.00000 -0.00448 2.06388 A15 2.10582 -0.00398 -0.00857 0.00000 -0.00831 2.09750 A16 2.09910 -0.00154 -0.00286 0.00000 -0.00289 2.09621 A17 2.07776 0.00125 0.00154 0.00000 0.00156 2.07932 A18 2.10632 0.00028 0.00131 0.00000 0.00133 2.10765 A19 1.86182 0.00199 -0.01385 0.00000 -0.01247 1.84935 A20 2.07717 -0.02653 -0.05178 0.00000 -0.04970 2.02748 A21 1.87137 0.00689 0.00524 0.00000 0.00457 1.87594 A22 1.90575 0.01931 0.07400 0.00000 0.07324 1.97899 A23 1.85438 -0.00929 -0.04238 0.00000 -0.04367 1.81072 A24 1.88165 0.00834 0.02580 0.00000 0.02484 1.90649 A25 1.89123 0.00588 0.04539 0.00000 0.04614 1.93737 A26 2.07004 0.00244 -0.06787 0.00000 -0.06927 2.00078 A27 1.88688 0.00220 0.03669 0.00000 0.03553 1.92240 A28 1.86571 -0.00704 -0.00565 0.00000 -0.00461 1.86109 A29 1.86778 -0.00111 -0.01529 0.00000 -0.01691 1.85087 A30 1.87311 -0.00284 0.00916 0.00000 0.01100 1.88411 A31 2.06789 -0.04716 -0.06432 0.00000 -0.06361 2.00428 A32 2.05239 -0.00754 -0.05442 0.00000 -0.05670 1.99569 A33 2.12045 0.04637 0.09267 0.00000 0.08572 2.20617 A34 2.14381 0.01506 0.08601 0.00000 0.08790 2.23171 D1 0.00031 0.00024 0.00101 0.00000 0.00099 0.00131 D2 -3.14130 0.00010 0.00049 0.00000 0.00057 -3.14073 D3 -3.14141 0.00014 0.00053 0.00000 0.00047 -3.14094 D4 0.00016 0.00000 0.00001 0.00000 0.00004 0.00021 D5 0.00017 0.00010 0.00043 0.00000 0.00035 0.00052 D6 3.14139 -0.00014 -0.00062 0.00000 -0.00065 3.14074 D7 -3.14130 0.00020 0.00091 0.00000 0.00087 -3.14043 D8 -0.00007 -0.00004 -0.00015 0.00000 -0.00014 -0.00020 D9 -0.00058 -0.00041 -0.00175 0.00000 -0.00157 -0.00214 D10 -3.14067 0.00026 0.00141 0.00000 0.00151 -3.13916 D11 3.14103 -0.00027 -0.00124 0.00000 -0.00115 3.13988 D12 0.00094 0.00040 0.00192 0.00000 0.00193 0.00287 D13 0.00037 0.00024 0.00107 0.00000 0.00080 0.00117 D14 -3.13898 0.00141 0.00541 0.00000 0.00559 -3.13339 D15 3.14047 -0.00046 -0.00208 0.00000 -0.00247 3.13800 D16 0.00112 0.00071 0.00227 0.00000 0.00232 0.00344 D17 0.98888 -0.00375 -0.02946 0.00000 -0.03009 0.95879 D18 -3.13091 0.00474 0.02135 0.00000 0.02146 -3.10944 D19 -0.99194 0.00277 0.02330 0.00000 0.02322 -0.96872 D20 -2.15119 -0.00306 -0.02626 0.00000 -0.02686 -2.17805 D21 0.01220 0.00543 0.02455 0.00000 0.02469 0.03690 D22 2.15117 0.00346 0.02650 0.00000 0.02645 2.17762 D23 0.00010 0.00009 0.00034 0.00000 0.00051 0.00061 D24 -3.14095 0.00022 0.00085 0.00000 0.00094 -3.14002 D25 3.13945 -0.00099 -0.00398 0.00000 -0.00385 3.13560 D26 -0.00160 -0.00086 -0.00347 0.00000 -0.00342 -0.00502 D27 -2.13440 0.00029 0.00751 0.00000 0.00809 -2.12631 D28 -0.00524 -0.00245 -0.01053 0.00000 -0.01115 -0.01639 D29 2.13024 -0.00263 -0.01593 0.00000 -0.01793 2.11231 D30 1.00948 0.00145 0.01192 0.00000 0.01282 1.02229 D31 3.13863 -0.00129 -0.00612 0.00000 -0.00642 3.13221 D32 -1.00907 -0.00147 -0.01152 0.00000 -0.01320 -1.02227 D33 -0.00037 -0.00027 -0.00111 0.00000 -0.00111 -0.00148 D34 3.14159 -0.00002 -0.00003 0.00000 -0.00009 3.14150 D35 3.14067 -0.00040 -0.00163 0.00000 -0.00154 3.13913 D36 -0.00055 -0.00015 -0.00056 0.00000 -0.00052 -0.00107 D37 -0.02101 -0.00958 -0.04231 0.00000 -0.04014 -0.06115 D38 -2.85858 0.01095 0.04335 0.00000 0.03974 -2.81884 D39 2.12077 -0.01022 -0.03473 0.00000 -0.03322 2.08755 D40 -0.71680 0.01031 0.05093 0.00000 0.04666 -0.67014 D41 -2.15486 -0.00673 -0.03403 0.00000 -0.03091 -2.18577 D42 1.29075 0.01381 0.05163 0.00000 0.04897 1.33973 D43 -0.00430 -0.00324 -0.00870 0.00000 -0.01170 -0.01600 D44 2.13766 0.00046 -0.00114 0.00000 -0.00225 2.13540 D45 -2.14667 -0.00556 -0.01707 0.00000 -0.01874 -2.16541 D46 0.01752 0.00881 0.03532 0.00000 0.03707 0.05459 D47 2.84273 -0.02321 -0.07671 0.00000 -0.08438 2.75835 Item Value Threshold Converged? Maximum Force 0.273721 0.000450 NO RMS Force 0.033220 0.000300 NO Maximum Displacement 0.306612 0.001800 NO RMS Displacement 0.080937 0.001200 NO Predicted change in Energy=-7.703192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683161 -1.093236 -0.000075 2 6 0 -4.295980 -1.088613 -0.001034 3 6 0 -3.566404 0.123818 0.001882 4 6 0 -4.286273 1.369280 0.003207 5 6 0 -5.698895 1.324214 0.002984 6 6 0 -6.387449 0.119146 0.002256 7 1 0 -1.702877 -0.598298 -0.926475 8 1 0 -6.239372 -2.032296 -0.001731 9 1 0 -3.743160 -2.029465 -0.003663 10 6 0 -1.994086 0.056924 -0.002771 11 6 0 -3.602844 2.768184 -0.004207 12 1 0 -6.246028 2.268865 0.002472 13 1 0 -7.478669 0.099781 0.002174 14 1 0 -3.917341 3.374127 0.886191 15 16 0 -1.207305 1.498686 0.048330 16 8 0 -2.118888 2.731983 0.009146 17 8 0 0.227937 1.436729 -0.390285 18 1 0 -3.926713 3.352081 -0.907134 19 1 0 -1.668836 -0.589988 0.908858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387189 0.000000 3 C 2.441697 1.415020 0.000000 4 C 2.831129 2.457917 1.438537 0.000000 5 C 2.417503 2.791043 2.447135 1.413340 0.000000 6 C 1.402105 2.415147 2.821049 2.444950 1.387911 7 H 4.116532 2.796611 2.203640 3.377811 4.530795 8 H 1.091424 2.160395 3.434181 3.922415 3.399749 9 H 2.154098 1.091246 2.160533 3.441873 3.882281 10 C 3.864214 2.571182 1.573747 2.641295 3.915568 11 C 4.386148 3.918588 2.644623 1.556939 2.545295 12 H 3.408893 3.882700 3.432435 2.156360 1.091659 13 H 2.155724 3.397322 3.912339 3.435552 2.160285 14 H 4.884764 4.565806 3.386689 2.221527 2.855894 15 S 5.172397 4.029450 2.730891 3.082017 4.495206 16 O 5.228424 4.397361 2.982931 2.560186 3.846856 17 O 6.441588 5.195642 4.034173 4.531830 5.940931 18 H 4.865050 4.547213 3.373101 2.211222 2.842743 19 H 4.146591 2.824609 2.221011 3.392626 4.552598 6 7 8 9 10 6 C 0.000000 7 H 4.829336 0.000000 8 H 2.156535 4.846781 0.000000 9 H 3.407173 2.657551 2.496214 0.000000 10 C 4.393807 1.169336 4.731521 2.722550 0.000000 11 C 3.843367 3.974123 5.476850 4.799700 3.152624 12 H 2.154366 5.451952 4.301168 4.973934 4.792882 13 H 1.091391 5.891474 2.466095 4.299738 5.484753 14 H 4.180631 4.895892 5.950600 5.479140 3.936114 15 S 5.360891 2.364990 6.147523 4.345240 1.643263 16 O 5.004756 3.484138 6.298957 5.030885 2.677995 17 O 6.756734 2.856024 7.349230 5.285223 2.644128 18 H 4.163422 4.533356 5.929558 5.459944 3.925682 19 H 4.856965 1.835667 4.878444 2.684699 1.164194 11 12 13 14 15 11 C 0.000000 12 H 2.689941 0.000000 13 H 4.705574 2.494861 0.000000 14 H 1.122000 2.724949 4.917915 0.000000 15 S 2.711640 5.097450 6.425657 3.400527 0.000000 16 O 1.484458 4.153047 5.971246 2.101426 1.534125 17 O 4.073906 6.539031 7.831553 4.750392 1.502046 18 H 1.122989 2.716608 4.901090 1.793485 3.426830 19 H 3.981380 5.472226 5.920474 4.557465 2.305662 16 17 18 19 16 O 0.000000 17 O 2.710132 0.000000 18 H 2.119510 4.604001 0.000000 19 H 3.470953 3.064816 4.892417 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 -3.018938 -1.065307 -0.021697 2 6 0 -1.714024 -1.534447 0.015705 3 6 0 -0.614342 -0.644018 0.026462 4 6 0 -0.865151 0.772141 -0.004841 5 6 0 -2.207761 1.211935 -0.043718 6 6 0 -3.266434 0.314465 -0.051226 7 1 0 0.910700 -1.976356 -0.842532 8 1 0 -3.862355 -1.757981 -0.029181 9 1 0 -1.516051 -2.607354 0.037974 10 6 0 0.840162 -1.243628 0.066028 11 6 0 0.255122 1.853362 -0.007588 12 1 0 -2.399021 2.286411 -0.069007 13 1 0 -4.298295 0.668716 -0.081325 14 1 0 0.146617 2.547094 0.867538 15 16 0 2.070865 -0.156291 0.124194 16 8 0 1.636689 1.313098 0.047216 17 8 0 3.408050 -0.712737 -0.273858 18 1 0 0.170702 2.495435 -0.925041 19 1 0 0.904153 -1.945224 0.992859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4005585 0.6582568 0.5221446 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 336.2270623167 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000262 -0.000860 0.000961 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.276679091030E-03 A.U. after 19 cycles NFock= 18 Conv=0.61D-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 -0.005860432 0.001883437 -0.000000543 2 6 0.017655542 0.009215512 0.000299365 3 6 0.019343336 0.022005006 0.000491294 4 6 0.027332612 -0.002833132 -0.000026854 5 6 0.014690662 0.009587715 0.000097541 6 6 -0.001940545 -0.005465593 -0.000039100 7 1 -0.005779481 0.010686121 0.020217644 8 1 0.001660978 0.000185270 -0.000008948 9 1 -0.001203424 0.000306259 0.000014369 10 6 -0.082470640 -0.099642280 -0.021161867 11 6 -0.004053935 -0.015435527 -0.008237743 12 1 -0.000805424 -0.001021528 0.000065541 13 1 0.001015514 0.001364444 0.000023210 14 1 0.008611569 -0.008300930 -0.005379189 15 16 0.134495426 0.065991868 0.036084122 16 8 -0.077349603 0.019980163 -0.004621580 17 8 -0.046634177 -0.012487141 -0.006277744 18 1 0.007432039 -0.007663990 0.006076230 19 1 -0.006140018 0.011644325 -0.017615747 ------------------------------------------------------------------- Cartesian Forces: Max 0.134495426 RMS 0.030717016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083472013 RMS 0.014646544 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02199 0.02288 0.02401 Eigenvalues --- 0.04493 0.05545 0.06056 0.06669 0.07975 Eigenvalues --- 0.08511 0.11970 0.12363 0.12508 0.12926 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22466 0.22577 0.23229 0.23945 0.24498 Eigenvalues --- 0.24897 0.33619 0.33654 0.33672 0.33685 Eigenvalues --- 0.35187 0.37230 0.37230 0.37230 0.37936 Eigenvalues --- 0.39519 0.39837 0.40692 0.42034 0.42557 Eigenvalues --- 0.45015 0.48483 0.49772 0.52227 0.70348 Eigenvalues --- 1.14827 RFO step: Lambda=-5.25029915D-02 EMin= 1.80496354D-02 Quartic linear search produced a step of 0.25021. Iteration 1 RMS(Cart)= 0.04837393 RMS(Int)= 0.00554896 Iteration 2 RMS(Cart)= 0.00434952 RMS(Int)= 0.00397531 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00397528 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00397528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62141 0.00229 0.00455 0.00742 0.01209 2.63349 R2 2.64959 -0.00422 -0.00436 -0.00541 -0.00964 2.63996 R3 2.06249 -0.00101 -0.00270 -0.00305 -0.00575 2.05674 R4 2.67400 -0.01401 -0.00221 -0.03581 -0.03804 2.63596 R5 2.06216 -0.00087 -0.00286 -0.00267 -0.00553 2.05663 R6 2.71844 -0.02656 0.00606 -0.07975 -0.07531 2.64313 R7 2.97395 -0.04817 0.04781 -0.10816 -0.06039 2.91356 R8 2.67083 -0.01130 -0.00266 -0.03011 -0.03288 2.63794 R9 2.94219 -0.03485 0.04239 -0.09188 -0.05116 2.89103 R10 2.62277 0.00170 0.00460 0.00547 0.01009 2.63286 R11 2.06294 -0.00048 -0.00269 -0.00150 -0.00420 2.05874 R12 2.06243 -0.00104 -0.00270 -0.00314 -0.00584 2.05659 R13 2.20973 -0.02340 0.03131 -0.06028 -0.02896 2.18076 R14 3.10532 0.08347 0.08532 0.08128 0.16793 3.27324 R15 2.20001 -0.02198 0.02969 -0.05663 -0.02694 2.17307 R16 2.12027 -0.01117 0.01639 -0.02893 -0.01254 2.10773 R17 2.80522 -0.03535 0.03518 -0.06851 -0.03328 2.77194 R18 2.12214 -0.01101 0.01670 -0.02852 -0.01181 2.11033 R19 2.89908 0.03810 0.03728 0.04561 0.08437 2.98344 R20 2.83845 -0.04221 -0.05294 -0.10620 -0.15914 2.67931 A1 2.09373 -0.00366 -0.00120 -0.00740 -0.00867 2.08506 A2 2.10887 0.00045 0.00053 -0.00375 -0.00319 2.10568 A3 2.08058 0.00321 0.00068 0.01115 0.01185 2.09244 A4 2.11583 -0.00039 0.00206 -0.00554 -0.00370 2.11212 A5 2.09870 -0.00072 -0.00184 -0.00215 -0.00388 2.09482 A6 2.06866 0.00110 -0.00022 0.00769 0.00758 2.07624 A7 2.07581 0.00498 -0.00046 0.01375 0.01336 2.08917 A8 2.06997 -0.01519 -0.00891 -0.03852 -0.04663 2.02334 A9 2.13740 0.01021 0.00937 0.02471 0.03314 2.17053 A10 2.06299 0.00307 -0.00288 0.01663 0.01456 2.07754 A11 2.16306 0.01374 0.01395 0.01582 0.02715 2.19021 A12 2.05712 -0.01682 -0.01107 -0.03254 -0.04191 2.01521 A13 2.12180 0.00006 0.00320 -0.00679 -0.00403 2.11777 A14 2.06388 0.00122 -0.00112 0.01017 0.00927 2.07315 A15 2.09750 -0.00128 -0.00208 -0.00338 -0.00524 2.09226 A16 2.09621 -0.00407 -0.00072 -0.01067 -0.01157 2.08465 A17 2.07932 0.00342 0.00039 0.01285 0.01333 2.09264 A18 2.10765 0.00065 0.00033 -0.00219 -0.00177 2.10588 A19 1.84935 -0.00033 -0.00312 -0.01323 -0.01524 1.83411 A20 2.02748 -0.00368 -0.01243 0.01291 0.00227 2.02975 A21 1.87594 0.00206 0.00114 0.00159 0.00037 1.87631 A22 1.97899 0.00484 0.01833 0.02144 0.03905 2.01805 A23 1.81072 -0.00160 -0.01093 -0.01027 -0.02124 1.78948 A24 1.90649 -0.00113 0.00621 -0.01549 -0.00960 1.89689 A25 1.93737 0.00121 0.01154 0.01224 0.02562 1.96299 A26 2.00078 0.00686 -0.01733 -0.00890 -0.02766 1.97312 A27 1.92240 -0.00209 0.00889 0.00895 0.01528 1.93768 A28 1.86109 -0.00692 -0.00115 -0.03291 -0.03365 1.82745 A29 1.85087 0.00430 -0.00423 0.03477 0.02946 1.88034 A30 1.88411 -0.00368 0.00275 -0.01215 -0.00842 1.87570 A31 2.00428 -0.03191 -0.01591 -0.09147 -0.11141 1.89287 A32 1.99569 -0.00925 -0.01419 -0.07832 -0.09807 1.89762 A33 2.20617 0.03089 0.02145 0.08282 0.07763 2.28380 A34 2.23171 0.00433 0.02199 0.04260 0.06810 2.29981 D1 0.00131 0.00026 0.00025 0.00373 0.00381 0.00511 D2 -3.14073 0.00006 0.00014 0.00116 0.00117 -3.13956 D3 -3.14094 0.00019 0.00012 0.00256 0.00256 -3.13838 D4 0.00021 -0.00002 0.00001 -0.00001 -0.00007 0.00013 D5 0.00052 0.00016 0.00009 0.00219 0.00220 0.00272 D6 3.14074 -0.00013 -0.00016 -0.00145 -0.00163 3.13911 D7 -3.14043 0.00023 0.00022 0.00334 0.00343 -3.13699 D8 -0.00020 -0.00005 -0.00003 -0.00029 -0.00039 -0.00059 D9 -0.00214 -0.00055 -0.00039 -0.00807 -0.00818 -0.01032 D10 -3.13916 0.00019 0.00038 0.00465 0.00459 -3.13457 D11 3.13988 -0.00034 -0.00029 -0.00553 -0.00556 3.13432 D12 0.00287 0.00040 0.00048 0.00718 0.00720 0.01007 D13 0.00117 0.00040 0.00020 0.00646 0.00639 0.00757 D14 -3.13339 0.00182 0.00140 0.02119 0.02329 -3.11009 D15 3.13800 -0.00045 -0.00062 -0.00695 -0.00773 3.13027 D16 0.00344 0.00097 0.00058 0.00779 0.00917 0.01261 D17 0.95879 0.00014 -0.00753 0.00830 0.00017 0.95896 D18 -3.10944 0.00362 0.00537 0.03524 0.04123 -3.06822 D19 -0.96872 0.00123 0.00581 0.02509 0.03051 -0.93821 D20 -2.17805 0.00093 -0.00672 0.02153 0.01366 -2.16439 D21 0.03690 0.00441 0.00618 0.04847 0.05472 0.09162 D22 2.17762 0.00202 0.00662 0.03832 0.04401 2.22162 D23 0.00061 0.00002 0.00013 -0.00070 -0.00040 0.00021 D24 -3.14002 0.00020 0.00023 0.00143 0.00182 -3.13819 D25 3.13560 -0.00119 -0.00096 -0.01435 -0.01538 3.12022 D26 -0.00502 -0.00101 -0.00086 -0.01221 -0.01316 -0.01818 D27 -2.12631 0.00098 0.00202 0.01326 0.01497 -2.11135 D28 -0.01639 -0.00225 -0.00279 -0.02712 -0.02970 -0.04610 D29 2.11231 -0.00376 -0.00449 -0.04258 -0.04890 2.06341 D30 1.02229 0.00232 0.00321 0.02777 0.03113 1.05342 D31 3.13221 -0.00091 -0.00161 -0.01261 -0.01354 3.11867 D32 -1.02227 -0.00242 -0.00330 -0.02808 -0.03273 -1.05501 D33 -0.00148 -0.00030 -0.00028 -0.00367 -0.00390 -0.00538 D34 3.14150 -0.00001 -0.00002 0.00002 -0.00006 3.14144 D35 3.13913 -0.00048 -0.00039 -0.00584 -0.00614 3.13299 D36 -0.00107 -0.00020 -0.00013 -0.00215 -0.00230 -0.00337 D37 -0.06115 -0.00718 -0.01004 -0.07685 -0.08177 -0.14293 D38 -2.81884 0.00945 0.00994 0.10773 0.10558 -2.71326 D39 2.08755 -0.00652 -0.00831 -0.06585 -0.06648 2.02107 D40 -0.67014 0.01011 0.01168 0.11873 0.12087 -0.54926 D41 -2.18577 -0.00638 -0.00773 -0.07588 -0.07629 -2.26206 D42 1.33973 0.01025 0.01225 0.10869 0.11107 1.45079 D43 -0.01600 -0.00364 -0.00293 -0.01681 -0.02574 -0.04174 D44 2.13540 -0.00272 -0.00056 -0.03147 -0.03457 2.10083 D45 -2.16541 -0.00284 -0.00469 -0.01308 -0.02066 -2.18607 D46 0.05459 0.00742 0.00927 0.06655 0.07653 0.13112 D47 2.75835 -0.02447 -0.02111 -0.19254 -0.22929 2.52906 Item Value Threshold Converged? Maximum Force 0.083472 0.000450 NO RMS Force 0.014647 0.000300 NO Maximum Displacement 0.174506 0.001800 NO RMS Displacement 0.048121 0.001200 NO Predicted change in Energy=-3.207470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.651731 -1.079297 -0.003303 2 6 0 -4.258382 -1.053723 -0.001007 3 6 0 -3.561711 0.154651 0.013196 4 6 0 -4.268069 1.361870 0.012818 5 6 0 -5.663640 1.330255 0.007374 6 6 0 -6.361129 0.124173 0.002592 7 1 0 -1.773400 -0.600014 -0.918187 8 1 0 -6.189236 -2.025657 -0.011405 9 1 0 -3.696611 -1.985822 -0.007469 10 6 0 -2.023758 0.046280 0.004507 11 6 0 -3.641679 2.757405 -0.011862 12 1 0 -6.209674 2.272969 0.003855 13 1 0 -7.449358 0.112464 -0.001491 14 1 0 -3.936099 3.372518 0.870744 15 16 0 -1.148819 1.535409 0.135787 16 8 0 -2.175584 2.729651 0.025996 17 8 0 0.135592 1.360855 -0.438727 18 1 0 -3.942791 3.315447 -0.931115 19 1 0 -1.720267 -0.637511 0.877821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393585 0.000000 3 C 2.427156 1.394891 0.000000 4 C 2.806079 2.415652 1.398685 0.000000 5 C 2.409605 2.767339 2.408357 1.395940 0.000000 6 C 1.397004 2.410186 2.799604 2.431646 1.393251 7 H 4.013500 2.687417 2.152917 3.307436 4.440334 8 H 1.088381 2.161703 3.414416 3.894459 3.396873 9 H 2.155064 1.088319 2.144820 3.396177 3.855618 10 C 3.798575 2.490699 1.541791 2.601495 3.859707 11 C 4.331359 3.860717 2.604103 1.529867 2.474966 12 H 3.398388 3.856740 3.391027 2.144764 1.089439 13 H 2.156794 3.397398 3.887903 3.417867 2.161453 14 H 4.850362 4.522767 3.351151 2.211096 2.810809 15 S 5.208863 4.048667 2.782727 3.126493 4.521304 16 O 5.156796 4.318876 2.924403 2.499898 3.758349 17 O 6.295796 5.032772 3.915254 4.426751 5.816446 18 H 4.805735 4.478207 3.320779 2.193918 2.789815 19 H 4.053143 2.718014 2.183120 3.352171 4.492213 6 7 8 9 10 6 C 0.000000 7 H 4.734928 0.000000 8 H 2.156737 4.728036 0.000000 9 H 3.398800 2.539412 2.492946 0.000000 10 C 4.338071 1.154010 4.652352 2.632113 0.000000 11 C 3.785437 3.947677 5.419200 4.743548 3.157236 12 H 2.154128 5.365139 4.298702 4.944989 4.741312 13 H 1.088299 5.793484 2.481848 4.299529 5.426007 14 H 4.145625 4.864005 5.915666 5.435110 3.933354 15 S 5.401621 2.461908 6.173222 4.348659 1.732126 16 O 4.930299 3.484236 6.222841 4.954829 2.687749 17 O 6.628087 2.778333 7.187108 5.106076 2.566585 18 H 4.111495 4.476299 5.866836 5.386759 3.904552 19 H 4.783701 1.797185 4.763335 2.551003 1.149937 11 12 13 14 15 11 C 0.000000 12 H 2.613336 0.000000 13 H 4.636188 2.490909 0.000000 14 H 1.115365 2.670140 4.871523 0.000000 15 S 2.780185 5.116020 6.460682 3.418195 0.000000 16 O 1.466846 4.059917 5.887538 2.055793 1.578770 17 O 4.049734 6.425748 7.699423 4.726539 1.417832 18 H 1.116738 2.664523 4.839350 1.802775 3.480387 19 H 4.001102 5.421208 5.844496 4.581516 2.366168 16 17 18 19 16 O 0.000000 17 O 2.726006 0.000000 18 H 2.093379 4.549295 0.000000 19 H 3.502956 3.028362 4.882391 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 -2.984364 -1.076915 -0.019034 2 6 0 -1.664672 -1.523349 0.015497 3 6 0 -0.600845 -0.621230 0.028682 4 6 0 -0.857351 0.753307 -0.005521 5 6 0 -2.181122 1.194740 -0.043164 6 6 0 -3.245105 0.295256 -0.046984 7 1 0 0.842743 -1.955232 -0.849694 8 1 0 -3.809943 -1.786099 -0.026150 9 1 0 -1.451085 -2.590315 0.035537 10 6 0 0.809816 -1.242778 0.057534 11 6 0 0.204288 1.854449 -0.035531 12 1 0 -2.376140 2.266167 -0.072966 13 1 0 -4.272972 0.651657 -0.076361 14 1 0 0.120049 2.551584 0.831040 15 16 0 2.134294 -0.134164 0.187900 16 8 0 1.573790 1.334026 0.037015 17 8 0 3.293728 -0.744472 -0.353843 18 1 0 0.125411 2.461593 -0.969479 19 1 0 0.849208 -1.970039 0.947418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3876670 0.6718745 0.5315666 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 338.2100821539 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001260 -0.001069 -0.002076 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) = -0.387692807675E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-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 -0.001274234 -0.001337304 -0.000004405 2 6 -0.002972213 -0.009547923 0.000987585 3 6 0.037783694 0.006608943 0.000097999 4 6 0.013544825 0.020532254 -0.000788086 5 6 -0.008449551 0.003279905 0.000346309 6 6 -0.002289372 -0.000681841 -0.000129514 7 1 0.000964844 0.013866501 0.015057931 8 1 0.000642152 -0.000628899 -0.000035214 9 1 -0.001076970 -0.002130518 -0.000060558 10 6 -0.052909945 -0.054235082 -0.011640024 11 6 0.012851796 -0.015073171 -0.007088585 12 1 -0.002279349 0.000103434 0.000123401 13 1 -0.000095790 0.000848055 0.000080511 14 1 0.004469674 -0.005299787 -0.002819498 15 16 0.026251723 0.027947634 0.044387684 16 8 -0.046457441 0.015951404 -0.003061189 17 8 0.018588713 -0.007490184 -0.026179371 18 1 0.005325695 -0.004655487 0.003800474 19 1 -0.002618250 0.011942064 -0.013075452 ------------------------------------------------------------------- Cartesian Forces: Max 0.054235082 RMS 0.016968134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039027726 RMS 0.008277398 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.85D-02 DEPred=-3.21D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5143D+00 Trust test= 1.20D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01816 0.01826 0.02009 0.02021 Eigenvalues --- 0.02126 0.02156 0.02201 0.02286 0.02396 Eigenvalues --- 0.04429 0.05254 0.05803 0.06728 0.07859 Eigenvalues --- 0.08532 0.11917 0.12268 0.12562 0.12802 Eigenvalues --- 0.15927 0.16000 0.16000 0.16004 0.19630 Eigenvalues --- 0.22000 0.22551 0.23546 0.23711 0.24386 Eigenvalues --- 0.24795 0.33647 0.33660 0.33663 0.33685 Eigenvalues --- 0.36772 0.37230 0.37230 0.37530 0.39083 Eigenvalues --- 0.39582 0.39941 0.40714 0.42434 0.43172 Eigenvalues --- 0.45833 0.48422 0.49704 0.50877 0.63270 Eigenvalues --- 1.14282 RFO step: Lambda=-2.00871166D-02 EMin= 1.80555458D-02 Quartic linear search produced a step of 0.38718. Iteration 1 RMS(Cart)= 0.03685324 RMS(Int)= 0.00758882 Iteration 2 RMS(Cart)= 0.00758866 RMS(Int)= 0.00467822 Iteration 3 RMS(Cart)= 0.00019361 RMS(Int)= 0.00467521 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00467520 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00467520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 0.00230 0.00468 0.00676 0.01159 2.64509 R2 2.63996 0.00304 -0.00373 0.00847 0.00492 2.64488 R3 2.05674 0.00023 -0.00223 0.00038 -0.00185 2.05490 R4 2.63596 0.01279 -0.01473 0.04333 0.02857 2.66453 R5 2.05663 0.00127 -0.00214 0.00413 0.00199 2.05862 R6 2.64313 0.00432 -0.02916 0.01916 -0.01234 2.63079 R7 2.91356 -0.02887 -0.02338 -0.05452 -0.07816 2.83540 R8 2.63794 0.01141 -0.01273 0.03731 0.02443 2.66237 R9 2.89103 -0.01835 -0.01981 -0.03674 -0.05877 2.83226 R10 2.63286 0.00240 0.00391 0.00662 0.01056 2.64343 R11 2.05874 0.00123 -0.00162 0.00386 0.00223 2.06098 R12 2.05659 0.00009 -0.00226 -0.00014 -0.00240 2.05419 R13 2.18076 -0.01960 -0.01121 -0.04613 -0.05734 2.12342 R14 3.27324 0.03903 0.06502 0.05504 0.12181 3.39505 R15 2.17307 -0.01772 -0.01043 -0.04091 -0.05134 2.12173 R16 2.10773 -0.00633 -0.00485 -0.01122 -0.01608 2.09166 R17 2.77194 -0.02729 -0.01289 -0.04962 -0.06230 2.70964 R18 2.11033 -0.00689 -0.00457 -0.01306 -0.01764 2.09269 R19 2.98344 0.01980 0.03267 0.03143 0.06612 3.04956 R20 2.67931 0.02837 -0.06162 0.08741 0.02580 2.70511 A1 2.08506 0.00153 -0.00336 0.00755 0.00413 2.08919 A2 2.10568 -0.00166 -0.00123 -0.00856 -0.00976 2.09592 A3 2.09244 0.00013 0.00459 0.00101 0.00563 2.09807 A4 2.11212 -0.00033 -0.00143 -0.00168 -0.00341 2.10872 A5 2.09482 -0.00192 -0.00150 -0.01365 -0.01501 2.07981 A6 2.07624 0.00224 0.00293 0.01533 0.01841 2.09465 A7 2.08917 -0.00171 0.00517 -0.00950 -0.00425 2.08492 A8 2.02334 0.00084 -0.01805 0.01405 -0.00300 2.02034 A9 2.17053 0.00086 0.01283 -0.00468 0.00697 2.17750 A10 2.07754 -0.00024 0.00564 0.00325 0.00984 2.08738 A11 2.19021 0.00109 0.01051 -0.01624 -0.00891 2.18129 A12 2.01521 -0.00087 -0.01623 0.01289 -0.00121 2.01400 A13 2.11777 -0.00050 -0.00156 -0.00492 -0.00701 2.11077 A14 2.07315 0.00223 0.00359 0.01558 0.01943 2.09258 A15 2.09226 -0.00173 -0.00203 -0.01066 -0.01242 2.07983 A16 2.08465 0.00124 -0.00448 0.00526 0.00060 2.08525 A17 2.09264 0.00025 0.00516 0.00196 0.00721 2.09985 A18 2.10588 -0.00149 -0.00069 -0.00722 -0.00782 2.09806 A19 1.83411 0.00266 -0.00590 0.02174 0.01644 1.85054 A20 2.02975 0.00182 0.00088 0.02648 0.03000 2.05975 A21 1.87631 0.00272 0.00014 0.02058 0.01872 1.89503 A22 2.01805 -0.00384 0.01512 -0.04447 -0.03113 1.98692 A23 1.78948 0.00104 -0.00822 0.00873 -0.00017 1.78931 A24 1.89689 -0.00398 -0.00372 -0.03053 -0.03482 1.86207 A25 1.96299 -0.00127 0.00992 -0.00443 0.00643 1.96943 A26 1.97312 0.01042 -0.01071 0.02710 0.01504 1.98816 A27 1.93768 -0.00237 0.00592 0.00497 0.00997 1.94766 A28 1.82745 -0.00586 -0.01303 -0.02625 -0.03882 1.78863 A29 1.88034 0.00324 0.01141 0.01657 0.02711 1.90744 A30 1.87570 -0.00466 -0.00326 -0.02032 -0.02316 1.85254 A31 1.89287 -0.01438 -0.04314 -0.05060 -0.09955 1.79332 A32 1.89762 -0.00300 -0.03797 -0.04735 -0.09855 1.79907 A33 2.28380 0.00529 0.03006 -0.01689 -0.02305 2.26075 A34 2.29981 -0.00045 0.02637 0.01165 0.04331 2.34311 D1 0.00511 0.00021 0.00147 0.00133 0.00266 0.00778 D2 -3.13956 0.00008 0.00045 0.00119 0.00160 -3.13796 D3 -3.13838 0.00014 0.00099 0.00090 0.00178 -3.13660 D4 0.00013 0.00001 -0.00003 0.00077 0.00072 0.00085 D5 0.00272 0.00014 0.00085 0.00169 0.00244 0.00515 D6 3.13911 -0.00006 -0.00063 0.00101 0.00036 3.13948 D7 -3.13699 0.00021 0.00133 0.00212 0.00334 -3.13365 D8 -0.00059 0.00001 -0.00015 0.00144 0.00126 0.00067 D9 -0.01032 -0.00045 -0.00317 -0.00439 -0.00721 -0.01753 D10 -3.13457 0.00020 0.00178 0.00355 0.00505 -3.12952 D11 3.13432 -0.00031 -0.00215 -0.00420 -0.00608 3.12824 D12 0.01007 0.00034 0.00279 0.00373 0.00618 0.01625 D13 0.00757 0.00034 0.00248 0.00446 0.00661 0.01417 D14 -3.11009 0.00139 0.00902 0.00980 0.01859 -3.09151 D15 3.13027 -0.00037 -0.00299 -0.00400 -0.00696 3.12331 D16 0.01261 0.00068 0.00355 0.00135 0.00502 0.01763 D17 0.95896 0.00356 0.00006 0.05018 0.04927 1.00823 D18 -3.06822 0.00204 0.01596 0.02892 0.04462 -3.02360 D19 -0.93821 0.00021 0.01181 0.02313 0.03458 -0.90363 D20 -2.16439 0.00427 0.00529 0.05857 0.06240 -2.10199 D21 0.09162 0.00275 0.02119 0.03731 0.05775 0.14937 D22 2.22162 0.00092 0.01704 0.03152 0.04771 2.26933 D23 0.00021 -0.00002 -0.00015 -0.00158 -0.00159 -0.00137 D24 -3.13819 0.00009 0.00071 -0.00175 -0.00097 -3.13916 D25 3.12022 -0.00094 -0.00596 -0.00678 -0.01257 3.10765 D26 -0.01818 -0.00083 -0.00510 -0.00695 -0.01196 -0.03014 D27 -2.11135 -0.00062 0.00579 -0.00443 0.00159 -2.10975 D28 -0.04610 -0.00179 -0.01150 -0.02253 -0.03361 -0.07970 D29 2.06341 -0.00222 -0.01893 -0.02619 -0.04574 2.01767 D30 1.05342 0.00039 0.01205 0.00085 0.01298 1.06640 D31 3.11867 -0.00079 -0.00524 -0.01725 -0.02222 3.09645 D32 -1.05501 -0.00122 -0.01267 -0.02091 -0.03435 -1.08936 D33 -0.00538 -0.00024 -0.00151 -0.00156 -0.00302 -0.00841 D34 3.14144 -0.00004 -0.00002 -0.00091 -0.00100 3.14045 D35 3.13299 -0.00034 -0.00238 -0.00134 -0.00358 3.12941 D36 -0.00337 -0.00015 -0.00089 -0.00068 -0.00155 -0.00492 D37 -0.14293 -0.00394 -0.03166 -0.04536 -0.07023 -0.21315 D38 -2.71326 0.00774 0.04088 0.09312 0.12184 -2.59142 D39 2.02107 -0.00199 -0.02574 -0.03079 -0.04830 1.97277 D40 -0.54926 0.00969 0.04680 0.10769 0.14377 -0.40549 D41 -2.26206 -0.00567 -0.02954 -0.06695 -0.08786 -2.34992 D42 1.45079 0.00601 0.04300 0.07153 0.10421 1.55500 D43 -0.04174 -0.00222 -0.00997 0.00026 -0.01221 -0.05395 D44 2.10083 -0.00163 -0.01338 -0.00705 -0.02182 2.07902 D45 -2.18607 -0.00268 -0.00800 -0.00921 -0.01795 -2.20403 D46 0.13112 0.00385 0.02963 0.02920 0.05494 0.18605 D47 2.52906 -0.01801 -0.08878 -0.17030 -0.26291 2.26614 Item Value Threshold Converged? Maximum Force 0.039028 0.000450 NO RMS Force 0.008277 0.000300 NO Maximum Displacement 0.189361 0.001800 NO RMS Displacement 0.040934 0.001200 NO Predicted change in Energy=-1.604298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.647804 -1.079107 -0.004132 2 6 0 -4.248325 -1.055026 0.005533 3 6 0 -3.546986 0.167964 0.028846 4 6 0 -4.257712 1.365005 0.021132 5 6 0 -5.666253 1.337901 0.007541 6 6 0 -6.362155 0.124468 0.000028 7 1 0 -1.785278 -0.515442 -0.906190 8 1 0 -6.176598 -2.029186 -0.017438 9 1 0 -3.701106 -1.996959 -0.001260 10 6 0 -2.050354 0.061578 0.020852 11 6 0 -3.640733 2.730329 -0.017964 12 1 0 -6.227881 2.272758 -0.000844 13 1 0 -7.449119 0.117364 -0.009375 14 1 0 -3.922294 3.354098 0.851959 15 16 0 -1.096090 1.568500 0.235992 16 8 0 -2.208789 2.723398 0.056187 17 8 0 0.086343 1.315307 -0.530096 18 1 0 -3.898088 3.267246 -0.951686 19 1 0 -1.737123 -0.638273 0.841038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399720 0.000000 3 C 2.443299 1.410009 0.000000 4 C 2.811882 2.420100 1.392156 0.000000 5 C 2.417107 2.781479 2.420847 1.408867 0.000000 6 C 1.399610 2.420643 2.815652 2.442960 1.398840 7 H 4.006312 2.681229 2.108305 3.241749 4.396789 8 H 1.087404 2.160497 3.427020 3.899248 3.405635 9 H 2.152230 1.089372 2.170610 3.407801 3.870810 10 C 3.774048 2.465384 1.500430 2.563465 3.834567 11 C 4.305848 3.833880 2.564507 1.498767 2.458096 12 H 3.401691 3.872058 3.408554 2.169347 1.090621 13 H 2.162477 3.408784 3.902649 3.426750 2.160697 14 H 4.833590 4.501457 3.312073 2.181576 2.796334 15 S 5.271204 4.107626 2.830424 3.175442 4.581676 16 O 5.127330 4.294038 2.884747 2.458566 3.725054 17 O 6.236209 4.969379 3.850960 4.379171 5.777709 18 H 4.780183 4.440830 3.269597 2.166616 2.787274 19 H 4.025180 2.679158 2.141326 3.322460 4.476388 6 7 8 9 10 6 C 0.000000 7 H 4.709407 0.000000 8 H 2.161704 4.729163 0.000000 9 H 3.403181 2.585379 2.475755 0.000000 10 C 4.312310 1.123665 4.625867 2.638758 0.000000 11 C 3.767886 3.842744 5.392920 4.727703 3.106935 12 H 2.152482 5.322634 4.302281 4.961358 4.726682 13 H 1.087029 5.769213 2.495406 4.303259 5.399138 14 H 4.136329 4.757233 5.900634 5.423165 3.877575 15 S 5.465560 2.474343 6.230500 4.422091 1.796585 16 O 4.899800 3.405233 6.191605 4.950967 2.666765 17 O 6.578925 2.645005 7.118488 5.059203 2.537884 18 H 4.105415 4.332985 5.840943 5.352939 3.825736 19 H 4.762352 1.752202 4.730809 2.532335 1.122769 11 12 13 14 15 11 C 0.000000 12 H 2.627356 0.000000 13 H 4.618600 2.477341 0.000000 14 H 1.106857 2.685573 4.863830 0.000000 15 S 2.808834 5.185302 6.521272 3.399295 0.000000 16 O 1.433880 4.044680 5.852929 1.991768 1.613759 17 O 4.019411 6.408295 7.647837 4.704883 1.431484 18 H 1.107406 2.705743 4.839373 1.805898 3.485327 19 H 3.963470 5.417544 5.824182 4.551277 2.376311 16 17 18 19 16 O 0.000000 17 O 2.755735 0.000000 18 H 2.040909 4.456848 0.000000 19 H 3.484149 3.003583 4.810063 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 -2.983283 -1.081520 -0.015564 2 6 0 -1.657969 -1.530217 0.022235 3 6 0 -0.585491 -0.614935 0.035481 4 6 0 -0.850538 0.750979 -0.010648 5 6 0 -2.185352 1.199784 -0.052498 6 6 0 -3.249685 0.292071 -0.050028 7 1 0 0.853925 -1.875815 -0.849511 8 1 0 -3.801396 -1.797838 -0.020723 9 1 0 -1.460579 -2.601306 0.045430 10 6 0 0.787476 -1.219614 0.060219 11 6 0 0.191334 1.827046 -0.064351 12 1 0 -2.398501 2.268680 -0.091017 13 1 0 -4.275109 0.651438 -0.081514 14 1 0 0.125856 2.531334 0.787014 15 16 0 2.191418 -0.117414 0.264720 16 8 0 1.535937 1.339877 0.039191 17 8 0 3.228599 -0.773849 -0.471822 18 1 0 0.141927 2.395118 -1.013667 19 1 0 0.835932 -1.962778 0.900439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3730458 0.6706594 0.5330583 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 338.6317529655 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001316 -0.000953 -0.000426 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572273974827E-01 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007200412 0.000898774 0.000074469 2 6 -0.009732014 -0.001529478 0.001631819 3 6 0.012715060 -0.005762360 -0.000346898 4 6 -0.009077005 0.007739495 -0.001425734 5 6 -0.004606758 -0.005924263 0.000619598 6 6 0.003787248 0.005140679 -0.000096541 7 1 0.005060399 0.007207094 0.002904222 8 1 -0.000102172 -0.000429158 -0.000062285 9 1 -0.000046754 0.000516058 -0.000073807 10 6 -0.021357105 -0.022515766 -0.000487562 11 6 0.013216999 -0.007762741 -0.004411271 12 1 0.000551760 -0.000400635 0.000120866 13 1 -0.000287028 0.000078435 0.000064831 14 1 -0.001573798 0.000113011 0.001531138 15 16 -0.001033640 0.001904209 0.024799028 16 8 -0.007979418 0.016045233 -0.001243216 17 8 0.011677010 0.001143890 -0.019461210 18 1 0.001193215 -0.000298388 -0.001087935 19 1 0.000393590 0.003835910 -0.003049512 ------------------------------------------------------------------- Cartesian Forces: Max 0.024799028 RMS 0.007705535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019858178 RMS 0.003882550 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.85D-02 DEPred=-1.60D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.4270D+00 1.4319D+00 Trust test= 1.15D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.01816 0.01828 0.02007 0.02018 Eigenvalues --- 0.02120 0.02152 0.02200 0.02281 0.02355 Eigenvalues --- 0.04539 0.04941 0.05923 0.06656 0.07788 Eigenvalues --- 0.08431 0.11921 0.12423 0.12860 0.12981 Eigenvalues --- 0.15995 0.16000 0.16000 0.16034 0.18350 Eigenvalues --- 0.22000 0.22513 0.23395 0.24068 0.24569 Eigenvalues --- 0.25073 0.33628 0.33653 0.33680 0.33685 Eigenvalues --- 0.35989 0.37230 0.37230 0.37664 0.39212 Eigenvalues --- 0.39760 0.39874 0.40993 0.41768 0.42586 Eigenvalues --- 0.46043 0.47426 0.48447 0.51542 0.59339 Eigenvalues --- 1.13797 RFO step: Lambda=-5.92548547D-03 EMin= 1.79946233D-02 Quartic linear search produced a step of 0.36389. Iteration 1 RMS(Cart)= 0.03622583 RMS(Int)= 0.00309698 Iteration 2 RMS(Cart)= 0.00243520 RMS(Int)= 0.00200929 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00200926 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00200926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 -0.00688 0.00422 -0.01853 -0.01424 2.63085 R2 2.64488 0.00044 0.00179 -0.00231 -0.00042 2.64446 R3 2.05490 0.00043 -0.00067 0.00102 0.00035 2.05525 R4 2.66453 0.00157 0.01040 -0.00613 0.00423 2.66876 R5 2.05862 -0.00047 0.00072 -0.00325 -0.00253 2.05609 R6 2.63079 0.00699 -0.00449 0.01156 0.00577 2.63657 R7 2.83540 -0.00633 -0.02844 -0.01061 -0.03940 2.79600 R8 2.66237 0.00035 0.00889 -0.00869 0.00012 2.66250 R9 2.83226 0.00231 -0.02139 0.00888 -0.01350 2.81876 R10 2.64343 -0.00606 0.00384 -0.01680 -0.01292 2.63051 R11 2.06098 -0.00063 0.00081 -0.00371 -0.00290 2.05808 R12 2.05419 0.00029 -0.00087 0.00058 -0.00029 2.05390 R13 2.12342 -0.00490 -0.02087 -0.00840 -0.02926 2.09416 R14 3.39505 0.01479 0.04433 0.02062 0.06582 3.46087 R15 2.12173 -0.00451 -0.01868 -0.00801 -0.02669 2.09503 R16 2.09166 0.00167 -0.00585 0.00811 0.00226 2.09391 R17 2.70964 -0.00680 -0.02267 -0.01050 -0.03293 2.67671 R18 2.09269 0.00050 -0.00642 0.00442 -0.00200 2.09070 R19 3.04956 0.00709 0.02406 0.01114 0.03626 3.08583 R20 2.70511 0.01986 0.00939 0.03295 0.04233 2.74745 A1 2.08919 0.00140 0.00150 0.00219 0.00366 2.09286 A2 2.09592 -0.00082 -0.00355 -0.00123 -0.00476 2.09116 A3 2.09807 -0.00058 0.00205 -0.00096 0.00110 2.09916 A4 2.10872 0.00035 -0.00124 0.00201 0.00060 2.10932 A5 2.07981 0.00005 -0.00546 0.00415 -0.00123 2.07858 A6 2.09465 -0.00040 0.00670 -0.00614 0.00064 2.09529 A7 2.08492 -0.00197 -0.00155 -0.00521 -0.00664 2.07828 A8 2.02034 0.00386 -0.00109 0.01228 0.01178 2.03212 A9 2.17750 -0.00191 0.00254 -0.00716 -0.00540 2.17211 A10 2.08738 -0.00129 0.00358 -0.00119 0.00279 2.09017 A11 2.18129 -0.00094 -0.00324 -0.00691 -0.01161 2.16968 A12 2.01400 0.00222 -0.00044 0.00845 0.00903 2.02303 A13 2.11077 0.00015 -0.00255 0.00046 -0.00234 2.10843 A14 2.09258 -0.00035 0.00707 -0.00540 0.00179 2.09437 A15 2.07983 0.00020 -0.00452 0.00495 0.00055 2.08039 A16 2.08525 0.00136 0.00022 0.00179 0.00193 2.08718 A17 2.09985 -0.00060 0.00262 -0.00103 0.00163 2.10148 A18 2.09806 -0.00076 -0.00285 -0.00074 -0.00355 2.09451 A19 1.85054 0.00414 0.00598 0.03343 0.03884 1.88938 A20 2.05975 -0.00010 0.01092 -0.00021 0.01240 2.07214 A21 1.89503 0.00326 0.00681 0.02384 0.03007 1.92509 A22 1.98692 -0.00582 -0.01133 -0.05754 -0.06998 1.91694 A23 1.78931 0.00101 -0.00006 0.01430 0.01220 1.80151 A24 1.86207 -0.00201 -0.01267 -0.00895 -0.02236 1.83970 A25 1.96943 -0.00351 0.00234 -0.02203 -0.01998 1.94945 A26 1.98816 0.00867 0.00547 0.03387 0.03904 2.02720 A27 1.94766 -0.00120 0.00363 -0.00313 0.00096 1.94862 A28 1.78863 -0.00211 -0.01413 0.00352 -0.01041 1.77822 A29 1.90744 0.00130 0.00986 -0.00150 0.00806 1.91550 A30 1.85254 -0.00325 -0.00843 -0.01019 -0.01857 1.83397 A31 1.79332 0.00251 -0.03623 0.01942 -0.02012 1.77320 A32 1.79907 0.00060 -0.03586 0.00107 -0.04553 1.75355 A33 2.26075 -0.00881 -0.00839 -0.07259 -0.09357 2.16717 A34 2.34311 -0.00841 0.01576 -0.03893 -0.02047 2.32265 D1 0.00778 0.00010 0.00097 -0.00215 -0.00120 0.00657 D2 -3.13796 0.00015 0.00058 0.00265 0.00332 -3.13464 D3 -3.13660 0.00003 0.00065 -0.00275 -0.00216 -3.13876 D4 0.00085 0.00008 0.00026 0.00205 0.00237 0.00322 D5 0.00515 0.00006 0.00089 -0.00042 0.00039 0.00555 D6 3.13948 0.00001 0.00013 0.00235 0.00248 -3.14123 D7 -3.13365 0.00013 0.00122 0.00018 0.00136 -3.13229 D8 0.00067 0.00008 0.00046 0.00295 0.00345 0.00412 D9 -0.01753 -0.00019 -0.00262 0.00302 0.00055 -0.01699 D10 -3.12952 0.00039 0.00184 0.00648 0.00855 -3.12097 D11 3.12824 -0.00024 -0.00221 -0.00184 -0.00402 3.12422 D12 0.01625 0.00034 0.00225 0.00162 0.00398 0.02023 D13 0.01417 0.00016 0.00240 -0.00118 0.00105 0.01522 D14 -3.09151 0.00027 0.00676 -0.01337 -0.00707 -3.09858 D15 3.12331 -0.00037 -0.00253 -0.00462 -0.00733 3.11598 D16 0.01763 -0.00026 0.00183 -0.01681 -0.01546 0.00217 D17 1.00823 0.00450 0.01793 0.06856 0.08646 1.09469 D18 -3.02360 0.00015 0.01624 0.01925 0.03466 -2.98893 D19 -0.90363 0.00007 0.01258 0.02686 0.03910 -0.86454 D20 -2.10199 0.00511 0.02271 0.07217 0.09494 -2.00705 D21 0.14937 0.00075 0.02102 0.02286 0.04314 0.19251 D22 2.26933 0.00068 0.01736 0.03047 0.04758 2.31691 D23 -0.00137 -0.00005 -0.00058 -0.00148 -0.00198 -0.00335 D24 -3.13916 -0.00006 -0.00035 -0.00397 -0.00436 3.13967 D25 3.10765 -0.00021 -0.00457 0.00929 0.00508 3.11273 D26 -0.03014 -0.00022 -0.00435 0.00680 0.00270 -0.02744 D27 -2.10975 -0.00180 0.00058 -0.02512 -0.02411 -2.13387 D28 -0.07970 -0.00102 -0.01223 -0.01272 -0.02526 -0.10497 D29 2.01767 0.00005 -0.01664 -0.00412 -0.02053 1.99714 D30 1.06640 -0.00163 0.00472 -0.03669 -0.03186 1.03454 D31 3.09645 -0.00085 -0.00809 -0.02429 -0.03301 3.06344 D32 -1.08936 0.00022 -0.01250 -0.01569 -0.02828 -1.11764 D33 -0.00841 -0.00007 -0.00110 0.00228 0.00122 -0.00719 D34 3.14045 -0.00002 -0.00036 -0.00048 -0.00088 3.13957 D35 3.12941 -0.00006 -0.00130 0.00473 0.00358 3.13299 D36 -0.00492 -0.00001 -0.00056 0.00197 0.00148 -0.00344 D37 -0.21315 -0.00131 -0.02555 -0.00693 -0.02951 -0.24266 D38 -2.59142 0.00724 0.04434 0.06659 0.10796 -2.48346 D39 1.97277 -0.00098 -0.01758 -0.01385 -0.02913 1.94364 D40 -0.40549 0.00757 0.05232 0.05966 0.10833 -0.29716 D41 -2.34992 -0.00391 -0.03197 -0.03110 -0.05962 -2.40953 D42 1.55500 0.00464 0.03792 0.04242 0.07785 1.63285 D43 -0.05395 0.00136 -0.00444 0.04034 0.03687 -0.01708 D44 2.07902 0.00036 -0.00794 0.03411 0.02643 2.10545 D45 -2.20403 -0.00030 -0.00653 0.03009 0.02430 -2.17973 D46 0.18605 -0.00073 0.01999 -0.03046 -0.01339 0.17267 D47 2.26614 -0.00348 -0.09567 -0.06033 -0.15062 2.11553 Item Value Threshold Converged? Maximum Force 0.019858 0.000450 NO RMS Force 0.003883 0.000300 NO Maximum Displacement 0.167002 0.001800 NO RMS Displacement 0.036970 0.001200 NO Predicted change in Energy=-5.231253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.650548 -1.076166 0.002802 2 6 0 -4.258562 -1.063590 0.022621 3 6 0 -3.545442 0.155245 0.041339 4 6 0 -4.254967 1.356365 0.019055 5 6 0 -5.663584 1.336164 -0.002911 6 6 0 -6.359243 0.130462 -0.006691 7 1 0 -1.759152 -0.433562 -0.910945 8 1 0 -6.182634 -2.024640 -0.008766 9 1 0 -3.720898 -2.009496 0.023195 10 6 0 -2.069292 0.054814 0.034234 11 6 0 -3.621810 2.706439 -0.017727 12 1 0 -6.221396 2.271425 -0.018530 13 1 0 -7.446012 0.130018 -0.021819 14 1 0 -3.938378 3.330861 0.841144 15 16 0 -1.082392 1.574250 0.301475 16 8 0 -2.210877 2.737754 0.103227 17 8 0 0.018661 1.339374 -0.618470 18 1 0 -3.841272 3.234479 -0.964838 19 1 0 -1.728547 -0.658272 0.811726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392184 0.000000 3 C 2.439125 1.412249 0.000000 4 C 2.804482 2.419960 1.395210 0.000000 5 C 2.412372 2.780928 2.425501 1.408933 0.000000 6 C 1.399389 2.416502 2.814320 2.435463 1.392004 7 H 4.048560 2.741447 2.108168 3.209023 4.381900 8 H 1.087590 2.150967 3.421869 3.892026 3.400655 9 H 2.143611 1.088035 2.171915 3.407971 3.868869 10 C 3.755729 2.458427 1.479579 2.543902 3.816041 11 C 4.292354 3.823637 2.553020 1.491623 2.459006 12 H 3.395981 3.869979 3.412116 2.169238 1.089087 13 H 2.163140 3.403897 3.901163 3.418826 2.152254 14 H 4.801690 4.481484 3.298276 2.162104 2.769039 15 S 5.289798 4.138117 2.854446 3.192564 4.597461 16 O 5.136867 4.318532 2.907619 2.468526 3.727854 17 O 6.193605 4.947713 3.813179 4.320951 5.715489 18 H 4.774041 4.429740 3.252936 2.160208 2.801735 19 H 4.026300 2.681034 2.134576 3.327144 4.486193 6 7 8 9 10 6 C 0.000000 7 H 4.721932 0.000000 8 H 2.162327 4.786716 0.000000 9 H 3.397230 2.684145 2.461990 0.000000 10 C 4.290813 1.108180 4.609291 2.643728 0.000000 11 C 3.758899 3.758583 5.379685 4.717153 3.073130 12 H 2.145429 5.293863 4.296251 4.957874 4.707028 13 H 1.086875 5.783472 2.497768 4.296047 5.377538 14 H 4.101459 4.689320 5.868596 5.407009 3.857080 15 S 5.479475 2.441163 6.249858 4.458968 1.831414 16 O 4.900917 3.360037 6.202241 4.982263 2.687559 17 O 6.520230 2.527738 7.081270 5.060727 2.536861 18 H 4.110127 4.218134 5.835613 5.337599 3.774695 19 H 4.768150 1.737535 4.730651 2.533190 1.108644 11 12 13 14 15 11 C 0.000000 12 H 2.635732 0.000000 13 H 4.611126 2.466844 0.000000 14 H 1.108051 2.659627 4.826344 0.000000 15 S 2.798640 5.195942 6.533451 3.396112 0.000000 16 O 1.416454 4.039375 5.850005 1.969913 1.632948 17 O 3.934817 6.337740 7.585504 4.664188 1.453885 18 H 1.106349 2.736414 4.849857 1.811157 3.459960 19 H 3.948888 5.427535 5.831433 4.560417 2.379501 16 17 18 19 16 O 0.000000 17 O 2.728947 0.000000 18 H 2.011389 4.313986 0.000000 19 H 3.502514 3.014761 4.772137 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 -2.990255 -1.056972 -0.010731 2 6 0 -1.679474 -1.523758 0.035537 3 6 0 -0.590271 -0.624838 0.040904 4 6 0 -0.842179 0.746016 -0.021645 5 6 0 -2.171176 1.211312 -0.070209 6 6 0 -3.239619 0.319116 -0.060601 7 1 0 0.893514 -1.818417 -0.863598 8 1 0 -3.816434 -1.764277 -0.011472 9 1 0 -1.500723 -2.596535 0.067422 10 6 0 0.760853 -1.227388 0.064383 11 6 0 0.217762 1.794104 -0.076201 12 1 0 -2.372353 2.280622 -0.117283 13 1 0 -4.259762 0.692358 -0.096587 14 1 0 0.126845 2.512655 0.762366 15 16 0 2.208054 -0.133773 0.316756 16 8 0 1.551735 1.341159 0.071106 17 8 0 3.170232 -0.758440 -0.576434 18 1 0 0.203549 2.339214 -1.038834 19 1 0 0.826913 -1.992564 0.863904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3654813 0.6711762 0.5362156 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 338.9502171349 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001457 -0.000460 0.003303 Ang= -0.42 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) = -0.635741524114E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-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 0.001998960 -0.001489938 0.000027045 2 6 -0.003563112 -0.000819216 0.001470879 3 6 -0.000044074 -0.002873994 -0.000789079 4 6 -0.005867496 0.000494079 -0.001291066 5 6 -0.001823675 -0.001664974 0.000771961 6 6 -0.000388083 0.002175265 -0.000024605 7 1 0.003678886 0.001402470 -0.003669373 8 1 -0.000889662 -0.000497476 -0.000031221 9 1 0.001059446 -0.000047164 0.000040723 10 6 -0.001478398 -0.005124023 0.004808755 11 6 0.005110027 -0.002089330 -0.002880294 12 1 0.000384380 0.000729098 -0.000035650 13 1 -0.000803505 -0.000505981 -0.000036606 14 1 -0.002980821 0.002084007 0.001788161 15 16 -0.001384100 -0.010010550 0.006376496 16 8 0.007824421 0.011834042 0.001187811 17 8 -0.000425358 0.006758753 -0.006630412 18 1 -0.000869194 0.000744016 -0.002565084 19 1 0.000461360 -0.001099084 0.001481556 ------------------------------------------------------------------- Cartesian Forces: Max 0.011834042 RMS 0.003415186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009463699 RMS 0.002456615 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.35D-03 DEPred=-5.23D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.4000D+00 1.0550D+00 Trust test= 1.21D+00 RLast= 3.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01697 0.01816 0.01830 0.01980 0.02017 Eigenvalues --- 0.02103 0.02120 0.02151 0.02202 0.02292 Eigenvalues --- 0.04377 0.04688 0.05925 0.06595 0.07787 Eigenvalues --- 0.08240 0.12141 0.12601 0.12854 0.13108 Eigenvalues --- 0.16000 0.16000 0.16005 0.16035 0.16860 Eigenvalues --- 0.21999 0.22125 0.22561 0.23667 0.24453 Eigenvalues --- 0.24781 0.33651 0.33670 0.33685 0.33708 Eigenvalues --- 0.36701 0.37227 0.37233 0.37872 0.39470 Eigenvalues --- 0.39758 0.40390 0.41195 0.42552 0.45327 Eigenvalues --- 0.46040 0.48446 0.50006 0.51980 0.56526 Eigenvalues --- 1.13801 RFO step: Lambda=-3.56888143D-03 EMin= 1.69687983D-02 Quartic linear search produced a step of 0.48296. Iteration 1 RMS(Cart)= 0.04265086 RMS(Int)= 0.00243510 Iteration 2 RMS(Cart)= 0.00224360 RMS(Int)= 0.00073322 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00073321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 -0.00012 -0.00688 0.00329 -0.00355 2.62730 R2 2.64446 0.00217 -0.00020 0.00718 0.00706 2.65152 R3 2.05525 0.00087 0.00017 0.00341 0.00358 2.05883 R4 2.66876 0.00198 0.00204 0.00582 0.00782 2.67658 R5 2.05609 0.00056 -0.00122 0.00294 0.00172 2.05780 R6 2.63657 0.00517 0.00279 0.00948 0.01191 2.64848 R7 2.79600 0.00430 -0.01903 0.00670 -0.01253 2.78347 R8 2.66250 0.00164 0.00006 0.00539 0.00542 2.66792 R9 2.81876 0.00754 -0.00652 0.01439 0.00776 2.82652 R10 2.63051 0.00033 -0.00624 0.00403 -0.00216 2.62835 R11 2.05808 0.00043 -0.00140 0.00252 0.00112 2.05920 R12 2.05390 0.00080 -0.00014 0.00320 0.00305 2.05695 R13 2.09416 0.00354 -0.01413 0.00871 -0.00542 2.08873 R14 3.46087 0.00373 0.03179 0.00780 0.03967 3.50054 R15 2.09503 0.00189 -0.01289 0.00265 -0.01024 2.08479 R16 2.09391 0.00341 0.00109 0.00873 0.00982 2.10373 R17 2.67671 0.00472 -0.01590 0.00807 -0.00767 2.66904 R18 2.09070 0.00272 -0.00096 0.00671 0.00575 2.09644 R19 3.08583 0.00275 0.01751 0.00583 0.02362 3.10944 R20 2.74745 0.00278 0.02045 -0.00101 0.01944 2.76688 A1 2.09286 0.00013 0.00177 -0.00123 0.00054 2.09339 A2 2.09116 0.00048 -0.00230 0.00485 0.00255 2.09371 A3 2.09916 -0.00061 0.00053 -0.00363 -0.00309 2.09607 A4 2.10932 0.00047 0.00029 0.00210 0.00224 2.11156 A5 2.07858 0.00069 -0.00060 0.00591 0.00538 2.08396 A6 2.09529 -0.00116 0.00031 -0.00801 -0.00763 2.08765 A7 2.07828 -0.00051 -0.00321 -0.00051 -0.00355 2.07474 A8 2.03212 0.00214 0.00569 0.00626 0.01245 2.04457 A9 2.17211 -0.00165 -0.00261 -0.00579 -0.00910 2.16300 A10 2.09017 -0.00102 0.00135 -0.00257 -0.00116 2.08901 A11 2.16968 0.00040 -0.00561 0.00240 -0.00385 2.16584 A12 2.02303 0.00063 0.00436 0.00041 0.00525 2.02828 A13 2.10843 0.00057 -0.00113 0.00244 0.00119 2.10962 A14 2.09437 -0.00101 0.00087 -0.00617 -0.00525 2.08912 A15 2.08039 0.00044 0.00027 0.00374 0.00406 2.08444 A16 2.08718 0.00036 0.00093 -0.00011 0.00084 2.08802 A17 2.10148 -0.00070 0.00079 -0.00386 -0.00308 2.09840 A18 2.09451 0.00034 -0.00172 0.00398 0.00226 2.09676 A19 1.88938 0.00157 0.01876 0.01265 0.02997 1.91935 A20 2.07214 -0.00152 0.00599 -0.01055 -0.00426 2.06788 A21 1.92509 0.00193 0.01452 0.01057 0.02525 1.95034 A22 1.91694 -0.00232 -0.03380 -0.02534 -0.05937 1.85757 A23 1.80151 0.00048 0.00589 0.01092 0.01498 1.81648 A24 1.83970 0.00010 -0.01080 0.00450 -0.00648 1.83323 A25 1.94945 -0.00274 -0.00965 -0.01735 -0.02713 1.92232 A26 2.02720 0.00394 0.01886 0.01987 0.03831 2.06551 A27 1.94862 -0.00058 0.00047 -0.00744 -0.00697 1.94165 A28 1.77822 -0.00001 -0.00503 0.00777 0.00255 1.78076 A29 1.91550 0.00012 0.00389 -0.00496 -0.00141 1.91409 A30 1.83397 -0.00064 -0.00897 0.00368 -0.00464 1.82932 A31 1.77320 0.00697 -0.00972 0.03134 0.02024 1.79344 A32 1.75355 0.00348 -0.02199 0.02624 0.00032 1.75386 A33 2.16717 -0.00946 -0.04519 -0.07151 -0.11768 2.04949 A34 2.32265 -0.00809 -0.00988 -0.03770 -0.04740 2.27525 D1 0.00657 0.00004 -0.00058 -0.00147 -0.00197 0.00460 D2 -3.13464 0.00013 0.00160 0.00164 0.00356 -3.13108 D3 -3.13876 -0.00003 -0.00104 -0.00259 -0.00371 3.14072 D4 0.00322 0.00006 0.00114 0.00053 0.00183 0.00505 D5 0.00555 -0.00004 0.00019 -0.00357 -0.00352 0.00202 D6 -3.14123 -0.00003 0.00120 -0.00158 -0.00047 3.14149 D7 -3.13229 0.00003 0.00066 -0.00247 -0.00180 -3.13409 D8 0.00412 0.00004 0.00166 -0.00048 0.00126 0.00538 D9 -0.01699 0.00000 0.00026 0.00709 0.00748 -0.00951 D10 -3.12097 0.00043 0.00413 0.00819 0.01305 -3.10792 D11 3.12422 -0.00010 -0.00194 0.00395 0.00194 3.12616 D12 0.02023 0.00034 0.00192 0.00504 0.00751 0.02774 D13 0.01522 -0.00002 0.00051 -0.00764 -0.00743 0.00780 D14 -3.09858 -0.00026 -0.00342 -0.01870 -0.02248 -3.12106 D15 3.11598 -0.00041 -0.00354 -0.00854 -0.01290 3.10308 D16 0.00217 -0.00064 -0.00747 -0.01960 -0.02795 -0.02577 D17 1.09469 0.00290 0.04176 0.05663 0.09889 1.19358 D18 -2.98893 -0.00013 0.01674 0.02434 0.04002 -2.94892 D19 -0.86454 0.00052 0.01888 0.03160 0.04994 -0.81460 D20 -2.00705 0.00333 0.04585 0.05764 0.10460 -1.90245 D21 0.19251 0.00030 0.02084 0.02535 0.04573 0.23825 D22 2.31691 0.00095 0.02298 0.03262 0.05565 2.37257 D23 -0.00335 0.00001 -0.00096 0.00268 0.00200 -0.00135 D24 3.13967 -0.00002 -0.00210 0.00206 0.00002 3.13968 D25 3.11273 0.00022 0.00245 0.01288 0.01576 3.12848 D26 -0.02744 0.00019 0.00130 0.01225 0.01377 -0.01367 D27 -2.13387 -0.00154 -0.01165 -0.03195 -0.04354 -2.17740 D28 -0.10497 -0.00089 -0.01220 -0.02107 -0.03477 -0.13974 D29 1.99714 0.00075 -0.00992 -0.00723 -0.01754 1.97959 D30 1.03454 -0.00175 -0.01539 -0.04258 -0.05802 0.97652 D31 3.06344 -0.00109 -0.01594 -0.03170 -0.04925 3.01419 D32 -1.11764 0.00054 -0.01366 -0.01786 -0.03203 -1.14967 D33 -0.00719 0.00002 0.00059 0.00300 0.00354 -0.00365 D34 3.13957 0.00001 -0.00043 0.00104 0.00050 3.14007 D35 3.13299 0.00006 0.00173 0.00361 0.00551 3.13850 D36 -0.00344 0.00004 0.00071 0.00165 0.00247 -0.00097 D37 -0.24266 -0.00027 -0.01425 -0.00209 -0.01487 -0.25753 D38 -2.48346 0.00590 0.05214 0.05308 0.10568 -2.37778 D39 1.94364 -0.00147 -0.01407 -0.01647 -0.02981 1.91383 D40 -0.29716 0.00470 0.05232 0.03869 0.09074 -0.20642 D41 -2.40953 -0.00187 -0.02879 -0.01264 -0.04021 -2.44974 D42 1.63285 0.00430 0.03760 0.04253 0.08034 1.71319 D43 -0.01708 0.00275 0.01781 0.05979 0.07795 0.06087 D44 2.10545 0.00151 0.01277 0.05463 0.06720 2.17265 D45 -2.17973 0.00141 0.01174 0.05355 0.06501 -2.11472 D46 0.17267 -0.00209 -0.00646 -0.04554 -0.05195 0.12072 D47 2.11553 0.00348 -0.07274 -0.02072 -0.09006 2.02547 Item Value Threshold Converged? Maximum Force 0.009464 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.179256 0.001800 NO RMS Displacement 0.043318 0.001200 NO Predicted change in Energy=-2.968962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.664371 -1.079402 0.018086 2 6 0 -4.274358 -1.081159 0.046583 3 6 0 -3.543593 0.132153 0.049638 4 6 0 -4.245168 1.344832 0.011681 5 6 0 -5.656603 1.335505 -0.019034 6 6 0 -6.362671 0.137200 -0.013766 7 1 0 -1.731719 -0.368550 -0.935149 8 1 0 -6.209718 -2.022569 0.015353 9 1 0 -3.741145 -2.030509 0.061218 10 6 0 -2.074132 0.031658 0.036600 11 6 0 -3.592664 2.690471 -0.014901 12 1 0 -6.202227 2.278338 -0.046739 13 1 0 -7.450908 0.144026 -0.036253 14 1 0 -3.970873 3.316517 0.824348 15 16 0 -1.081140 1.563356 0.351669 16 8 0 -2.194453 2.761537 0.171700 17 8 0 -0.055669 1.434232 -0.685410 18 1 0 -3.776789 3.207604 -0.978964 19 1 0 -1.708145 -0.703318 0.773464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390306 0.000000 3 C 2.442654 1.416387 0.000000 4 C 2.809108 2.426418 1.401513 0.000000 5 C 2.415205 2.784810 2.432608 1.411800 0.000000 6 C 1.403125 2.418489 2.819795 2.437794 1.390860 7 H 4.108493 2.817201 2.122120 3.185842 4.375818 8 H 1.089484 2.152405 3.428152 3.898572 3.403495 9 H 2.145988 1.088943 2.171697 3.413125 3.873689 10 C 3.758272 2.465655 1.472951 2.537409 3.812769 11 C 4.301744 3.833233 2.559602 1.495731 2.468966 12 H 3.401163 3.874482 3.418148 2.169084 1.089683 13 H 2.165975 3.405644 3.908277 3.423595 2.153938 14 H 4.779341 4.476224 3.304984 2.150164 2.734481 15 S 5.301080 4.157304 2.864130 3.189736 4.596107 16 O 5.178488 4.371267 2.957827 2.497617 3.749191 17 O 6.186340 4.965918 3.794907 4.248039 5.641300 18 H 4.789102 4.437658 3.251277 2.161174 2.821333 19 H 4.045215 2.693802 2.142617 3.348391 4.513887 6 7 8 9 10 6 C 0.000000 7 H 4.748730 0.000000 8 H 2.165375 4.867412 0.000000 9 H 3.402497 2.791531 2.469012 0.000000 10 C 4.290132 1.105309 4.617723 2.651805 0.000000 11 C 3.767244 3.696969 5.390977 4.723928 3.062332 12 H 2.147394 5.270743 4.301362 4.963340 4.700604 13 H 1.088491 5.812045 2.497470 4.301215 5.378443 14 H 4.065856 4.657184 5.845746 5.406093 3.874077 15 S 5.482885 2.410687 6.266919 4.480609 1.852404 16 O 4.929055 3.352116 6.247757 5.036683 2.735867 17 O 6.473922 2.474174 7.093156 5.113181 2.561778 18 H 4.128652 4.119843 5.853419 5.340513 3.743934 19 H 4.794874 1.741259 4.751770 2.530182 1.103225 11 12 13 14 15 11 C 0.000000 12 H 2.642099 0.000000 13 H 4.622865 2.472772 0.000000 14 H 1.113245 2.610660 4.787063 0.000000 15 S 2.777141 5.186083 6.537501 3.412852 0.000000 16 O 1.412397 4.042703 5.875792 1.972213 1.645446 17 O 3.812880 6.237034 7.534959 4.599043 1.464171 18 H 1.109390 2.759589 4.875793 1.816993 3.426464 19 H 3.961153 5.455253 5.861140 4.613199 2.389321 16 17 18 19 16 O 0.000000 17 O 2.659093 0.000000 18 H 2.006686 4.132524 0.000000 19 H 3.550188 3.070523 4.758740 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 -3.016468 -1.015950 -0.002871 2 6 0 -1.719434 -1.513932 0.048787 3 6 0 -0.602901 -0.642487 0.039306 4 6 0 -0.823675 0.739532 -0.034999 5 6 0 -2.144659 1.234771 -0.089006 6 6 0 -3.232830 0.368713 -0.071099 7 1 0 0.917843 -1.782406 -0.904791 8 1 0 -3.863194 -1.701497 0.004519 9 1 0 -1.561432 -2.590499 0.091617 10 6 0 0.733322 -1.262092 0.052776 11 6 0 0.267386 1.761755 -0.078104 12 1 0 -2.316475 2.309366 -0.144974 13 1 0 -4.246322 0.763666 -0.111830 14 1 0 0.131359 2.502392 0.741816 15 16 0 2.206073 -0.179401 0.353084 16 8 0 1.596831 1.332772 0.130258 17 8 0 3.125941 -0.692530 -0.663940 18 1 0 0.288497 2.286297 -1.055424 19 1 0 0.805937 -2.060704 0.810438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3577793 0.6696213 0.5379735 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 338.7345954831 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005261 -0.000110 0.005755 Ang= -0.89 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) = -0.673191978152E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-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 -0.000110218 0.000395217 -0.000084776 2 6 0.000237314 0.001896628 0.001028385 3 6 -0.007762051 0.000189231 -0.001195689 4 6 -0.000901702 -0.004322942 -0.000522473 5 6 0.001433415 -0.000757060 0.000821427 6 6 0.000559381 -0.000143921 0.000096728 7 1 0.000779425 -0.001689305 -0.005061142 8 1 -0.000276128 0.000385803 0.000046388 9 1 0.000534278 0.000237964 0.000133812 10 6 0.007798968 0.004916285 0.005000029 11 6 -0.002751709 0.000116226 -0.002496020 12 1 0.000267716 0.000254773 -0.000129537 13 1 0.000134841 -0.000384907 -0.000084927 14 1 -0.001461099 0.002090952 0.000138428 15 16 -0.000613331 -0.012489283 -0.002701499 16 8 0.007332510 0.005812226 0.003691040 17 8 -0.004070903 0.005859074 0.000780609 18 1 -0.000778382 0.000182310 -0.001794660 19 1 -0.000352326 -0.002549273 0.002333878 ------------------------------------------------------------------- Cartesian Forces: Max 0.012489283 RMS 0.003197080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006188276 RMS 0.001853793 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.75D-03 DEPred=-2.97D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.4000D+00 1.0596D+00 Trust test= 1.26D+00 RLast= 3.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01292 0.01815 0.01836 0.01916 0.02019 Eigenvalues --- 0.02035 0.02122 0.02153 0.02202 0.02291 Eigenvalues --- 0.04348 0.04866 0.06049 0.06553 0.07820 Eigenvalues --- 0.08121 0.12536 0.12570 0.12774 0.13409 Eigenvalues --- 0.14565 0.16000 0.16001 0.16008 0.16059 Eigenvalues --- 0.21999 0.22480 0.22615 0.23695 0.24406 Eigenvalues --- 0.24727 0.33651 0.33685 0.33687 0.33717 Eigenvalues --- 0.36919 0.37218 0.37235 0.37855 0.39464 Eigenvalues --- 0.39759 0.40618 0.41098 0.42782 0.44179 Eigenvalues --- 0.46187 0.48449 0.50572 0.51968 0.57177 Eigenvalues --- 1.14352 RFO step: Lambda=-1.95376318D-03 EMin= 1.29227349D-02 Quartic linear search produced a step of 0.63094. Iteration 1 RMS(Cart)= 0.04821390 RMS(Int)= 0.00277335 Iteration 2 RMS(Cart)= 0.00265426 RMS(Int)= 0.00072640 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00072638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62730 -0.00036 -0.00224 -0.00267 -0.00483 2.62247 R2 2.65152 -0.00130 0.00445 -0.00600 -0.00135 2.65017 R3 2.05883 -0.00020 0.00226 -0.00166 0.00059 2.05942 R4 2.67658 -0.00217 0.00493 -0.00834 -0.00350 2.67308 R5 2.05780 0.00006 0.00108 -0.00023 0.00085 2.05865 R6 2.64848 -0.00117 0.00752 -0.00721 0.00021 2.64869 R7 2.78347 0.00529 -0.00790 0.00992 0.00214 2.78561 R8 2.66792 -0.00166 0.00342 -0.00645 -0.00312 2.66480 R9 2.82652 0.00367 0.00490 0.00416 0.00908 2.83560 R10 2.62835 -0.00044 -0.00136 -0.00303 -0.00429 2.62405 R11 2.05920 0.00009 0.00071 0.00002 0.00073 2.05993 R12 2.05695 -0.00014 0.00193 -0.00135 0.00058 2.05753 R13 2.08873 0.00530 -0.00342 0.01405 0.01062 2.09936 R14 3.50054 -0.00365 0.02503 -0.00961 0.01528 3.51581 R15 2.08479 0.00314 -0.00646 0.00708 0.00062 2.08541 R16 2.10373 0.00178 0.00619 0.00271 0.00890 2.11263 R17 2.66904 0.00610 -0.00484 0.01147 0.00667 2.67571 R18 2.09644 0.00177 0.00363 0.00310 0.00673 2.10317 R19 3.10944 0.00208 0.01490 0.00031 0.01515 3.12459 R20 2.76688 -0.00392 0.01226 -0.00547 0.00680 2.77368 A1 2.09339 -0.00041 0.00034 -0.00157 -0.00120 2.09219 A2 2.09371 0.00065 0.00161 0.00340 0.00499 2.09870 A3 2.09607 -0.00024 -0.00195 -0.00183 -0.00380 2.09227 A4 2.11156 0.00020 0.00141 0.00007 0.00123 2.11279 A5 2.08396 0.00050 0.00339 0.00303 0.00654 2.09050 A6 2.08765 -0.00070 -0.00482 -0.00311 -0.00780 2.07985 A7 2.07474 0.00044 -0.00224 0.00261 0.00053 2.07526 A8 2.04457 -0.00051 0.00785 -0.00261 0.00606 2.05063 A9 2.16300 0.00006 -0.00574 0.00013 -0.00663 2.15637 A10 2.08901 -0.00044 -0.00073 -0.00197 -0.00262 2.08638 A11 2.16584 0.00181 -0.00243 0.00887 0.00539 2.17123 A12 2.02828 -0.00137 0.00331 -0.00686 -0.00271 2.02557 A13 2.10962 0.00038 0.00075 0.00120 0.00173 2.11135 A14 2.08912 -0.00056 -0.00331 -0.00198 -0.00518 2.08394 A15 2.08444 0.00018 0.00256 0.00078 0.00345 2.08789 A16 2.08802 -0.00017 0.00053 -0.00026 0.00032 2.08834 A17 2.09840 -0.00031 -0.00194 -0.00209 -0.00407 2.09433 A18 2.09676 0.00048 0.00142 0.00235 0.00375 2.10051 A19 1.91935 -0.00111 0.01891 -0.00966 0.00783 1.92718 A20 2.06788 -0.00191 -0.00269 -0.01488 -0.01799 2.04989 A21 1.95034 0.00040 0.01593 -0.00600 0.01055 1.96090 A22 1.85757 0.00160 -0.03746 0.01892 -0.01868 1.83889 A23 1.81648 0.00030 0.00945 0.00504 0.01378 1.83026 A24 1.83323 0.00111 -0.00409 0.01052 0.00680 1.84003 A25 1.92232 -0.00024 -0.01712 0.00340 -0.01308 1.90924 A26 2.06551 -0.00083 0.02417 -0.00476 0.01783 2.08334 A27 1.94165 0.00014 -0.00440 -0.00294 -0.00768 1.93396 A28 1.78076 0.00037 0.00161 0.00008 0.00120 1.78196 A29 1.91409 -0.00055 -0.00089 -0.00497 -0.00625 1.90784 A30 1.82932 0.00113 -0.00293 0.00918 0.00784 1.83716 A31 1.79344 0.00481 0.01277 0.02077 0.03244 1.82589 A32 1.75386 0.00397 0.00020 0.03091 0.03137 1.78523 A33 2.04949 -0.00619 -0.07425 -0.04152 -0.11467 1.93483 A34 2.27525 -0.00408 -0.02991 -0.01599 -0.04720 2.22805 D1 0.00460 0.00002 -0.00124 -0.00071 -0.00180 0.00280 D2 -3.13108 0.00007 0.00225 -0.00010 0.00266 -3.12841 D3 3.14072 -0.00002 -0.00234 -0.00083 -0.00328 3.13744 D4 0.00505 0.00003 0.00115 -0.00022 0.00118 0.00622 D5 0.00202 -0.00009 -0.00222 -0.00529 -0.00774 -0.00572 D6 3.14149 -0.00007 -0.00029 -0.00420 -0.00466 3.13683 D7 -3.13409 -0.00005 -0.00114 -0.00519 -0.00629 -3.14038 D8 0.00538 -0.00004 0.00079 -0.00409 -0.00321 0.00217 D9 -0.00951 0.00010 0.00472 0.00982 0.01476 0.00526 D10 -3.10792 0.00031 0.00823 0.00668 0.01602 -3.09190 D11 3.12616 0.00005 0.00122 0.00922 0.01038 3.13653 D12 0.02774 0.00027 0.00474 0.00608 0.01164 0.03938 D13 0.00780 -0.00015 -0.00469 -0.01288 -0.01810 -0.01030 D14 -3.12106 -0.00033 -0.01418 -0.01643 -0.03112 3.13101 D15 3.10308 -0.00039 -0.00814 -0.00958 -0.01909 3.08400 D16 -0.02577 -0.00057 -0.01763 -0.01313 -0.03211 -0.05788 D17 1.19358 0.00078 0.06239 0.02552 0.08805 1.28162 D18 -2.94892 0.00051 0.02525 0.03152 0.05554 -2.89337 D19 -0.81460 0.00086 0.03151 0.02876 0.05969 -0.75490 D20 -1.90245 0.00100 0.06600 0.02214 0.08916 -1.81329 D21 0.23825 0.00073 0.02885 0.02815 0.05665 0.29490 D22 2.37257 0.00107 0.03511 0.02538 0.06080 2.43337 D23 -0.00135 0.00008 0.00126 0.00713 0.00889 0.00754 D24 3.13968 0.00007 0.00001 0.00732 0.00752 -3.13599 D25 3.12848 0.00027 0.00994 0.01051 0.02091 -3.13379 D26 -0.01367 0.00026 0.00869 0.01070 0.01953 0.00587 D27 -2.17740 -0.00070 -0.02747 -0.03256 -0.06046 -2.23787 D28 -0.13974 -0.00096 -0.02194 -0.03301 -0.05717 -0.19690 D29 1.97959 0.00007 -0.01107 -0.02662 -0.03887 1.94072 D30 0.97652 -0.00088 -0.03661 -0.03602 -0.07307 0.90345 D31 3.01419 -0.00114 -0.03108 -0.03647 -0.06978 2.94441 D32 -1.14967 -0.00011 -0.02021 -0.03008 -0.05148 -1.20115 D33 -0.00365 0.00004 0.00223 0.00210 0.00421 0.00056 D34 3.14007 0.00002 0.00032 0.00102 0.00113 3.14120 D35 3.13850 0.00005 0.00348 0.00191 0.00559 -3.13910 D36 -0.00097 0.00004 0.00156 0.00083 0.00251 0.00154 D37 -0.25753 -0.00001 -0.00938 -0.00497 -0.01274 -0.27026 D38 -2.37778 0.00349 0.06668 0.02100 0.08849 -2.28929 D39 1.91383 -0.00154 -0.01881 -0.01262 -0.03044 1.88339 D40 -0.20642 0.00196 0.05725 0.01335 0.07079 -0.13563 D41 -2.44974 -0.00012 -0.02537 0.00476 -0.01975 -2.46949 D42 1.71319 0.00338 0.05069 0.03073 0.08148 1.79467 D43 0.06087 0.00241 0.04919 0.06415 0.11231 0.17318 D44 2.17265 0.00191 0.04240 0.06582 0.10681 2.27946 D45 -2.11472 0.00185 0.04102 0.06367 0.10321 -2.01150 D46 0.12072 -0.00165 -0.03278 -0.04206 -0.07329 0.04743 D47 2.02547 0.00354 -0.05682 -0.00928 -0.06597 1.95950 Item Value Threshold Converged? Maximum Force 0.006188 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.257816 0.001800 NO RMS Displacement 0.049064 0.001200 NO Predicted change in Energy=-1.839981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.674027 -1.078049 0.041038 2 6 0 -4.286698 -1.092811 0.071939 3 6 0 -3.543496 0.110543 0.049611 4 6 0 -4.231358 1.330837 0.001807 5 6 0 -5.641011 1.333359 -0.035513 6 6 0 -6.358473 0.144634 -0.016634 7 1 0 -1.729342 -0.328397 -0.982832 8 1 0 -6.233411 -2.013227 0.054875 9 1 0 -3.756355 -2.043845 0.104281 10 6 0 -2.073698 0.002144 0.020327 11 6 0 -3.569201 2.677288 -0.013023 12 1 0 -6.173512 2.283565 -0.077981 13 1 0 -7.446802 0.158392 -0.045450 14 1 0 -4.012706 3.317883 0.788704 15 16 0 -1.092824 1.537561 0.396889 16 8 0 -2.183769 2.772835 0.263197 17 8 0 -0.127820 1.570662 -0.708559 18 1 0 -3.706260 3.174429 -0.999291 19 1 0 -1.695584 -0.765884 0.716739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387751 0.000000 3 C 2.439669 1.414535 0.000000 4 C 2.808125 2.425294 1.401626 0.000000 5 C 2.412849 2.780649 2.429422 1.410149 0.000000 6 C 1.402408 2.414822 2.815963 2.435577 1.388588 7 H 4.143769 2.870007 2.133017 3.159534 4.354308 8 H 1.089798 2.153403 3.427253 3.897922 3.399816 9 H 2.148075 1.089393 2.165568 3.409487 3.870010 10 C 3.758938 2.469608 1.474081 2.534021 3.808014 11 C 4.305319 3.838706 2.567638 1.500534 2.469625 12 H 3.400603 3.870717 3.413984 2.164721 1.090070 13 H 2.163100 3.400815 3.904756 3.422856 2.154421 14 H 4.758488 4.476946 3.324672 2.148340 2.696117 15 S 5.287293 4.150335 2.857057 3.170050 4.573256 16 O 5.201977 4.404782 2.997044 2.517995 3.756838 17 O 6.191767 4.999954 3.791255 4.171470 5.559188 18 H 4.799788 4.437767 3.242543 2.162581 2.839307 19 H 4.047471 2.690078 2.151270 3.367122 4.532008 6 7 8 9 10 6 C 0.000000 7 H 4.752489 0.000000 8 H 2.162665 4.919565 0.000000 9 H 3.402217 2.869382 2.477738 0.000000 10 C 4.287303 1.110931 4.622351 2.650368 0.000000 11 C 3.767544 3.655100 5.394771 4.726297 3.064969 12 H 2.147789 5.233712 4.299263 4.960075 4.692869 13 H 1.088797 5.814206 2.489641 4.300194 5.375778 14 H 4.027493 4.652682 5.821578 5.411310 3.917177 15 S 5.462445 2.406364 6.257052 4.472861 1.860488 16 O 4.941042 3.372942 6.272909 5.069387 2.783492 17 O 6.429102 2.499305 7.120768 5.185714 2.603453 18 H 4.144817 4.022221 5.865964 5.333925 3.710562 19 H 4.807225 1.755299 4.752452 2.501013 1.103552 11 12 13 14 15 11 C 0.000000 12 H 2.634705 0.000000 13 H 4.624032 2.477637 0.000000 14 H 1.117955 2.547555 4.740381 0.000000 15 S 2.756710 5.157074 6.516963 3.442205 0.000000 16 O 1.415926 4.034084 5.884733 1.979455 1.653462 17 O 3.681236 6.120151 7.483429 4.515187 1.467769 18 H 1.112950 2.780249 4.898770 1.819729 3.385070 19 H 3.987283 5.475633 5.874668 4.695890 2.402391 16 17 18 19 16 O 0.000000 17 O 2.572248 0.000000 18 H 2.018199 3.932152 0.000000 19 H 3.600911 3.154173 4.744854 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 -3.036662 -0.968771 0.011801 2 6 0 -1.754595 -1.497869 0.058832 3 6 0 -0.616908 -0.657969 0.025016 4 6 0 -0.801096 0.729425 -0.050945 5 6 0 -2.108410 1.255341 -0.104447 6 6 0 -3.216747 0.419375 -0.074027 7 1 0 0.908228 -1.760420 -0.979139 8 1 0 -3.903908 -1.628328 0.034775 9 1 0 -1.616354 -2.577093 0.113054 10 6 0 0.707133 -1.305825 0.014377 11 6 0 0.314579 1.732418 -0.080573 12 1 0 -2.248916 2.334400 -0.168803 13 1 0 -4.221670 0.836372 -0.115533 14 1 0 0.137720 2.507667 0.705260 15 16 0 2.187208 -0.238300 0.376570 16 8 0 1.634840 1.311229 0.209872 17 8 0 3.100143 -0.588277 -0.718149 18 1 0 0.376731 2.225343 -1.076474 19 1 0 0.769218 -2.145513 0.727746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633849 0.6710266 0.5417513 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 338.8506444638 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007954 0.000301 0.005707 Ang= -1.12 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) = -0.695443449579E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063521 -0.000722419 -0.000154186 2 6 0.003111354 0.000179059 0.000497136 3 6 -0.004939510 0.001691243 -0.000898099 4 6 0.003293265 -0.002189965 0.000696901 5 6 0.000907818 0.001899053 0.000752663 6 6 -0.001405095 -0.001097210 0.000110853 7 1 -0.001256756 -0.001782868 -0.002258576 8 1 0.000111630 0.000197096 0.000100929 9 1 -0.000088675 -0.000151405 0.000135157 10 6 0.010511379 0.009306764 0.002064864 11 6 -0.004999060 0.002062995 -0.003001882 12 1 -0.000269323 0.000094362 -0.000123636 13 1 0.000103193 0.000006666 -0.000108912 14 1 0.000455698 0.001218753 -0.001391596 15 16 0.001656155 -0.010423708 -0.006615562 16 8 -0.000781039 0.000931294 0.005513825 17 8 -0.003899830 0.000986923 0.003745833 18 1 0.000316509 -0.000673909 -0.000306566 19 1 -0.000764191 -0.001532723 0.001240857 ------------------------------------------------------------------- Cartesian Forces: Max 0.010511379 RMS 0.003086092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008398594 RMS 0.001435196 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.23D-03 DEPred=-1.84D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1262D+00 Trust test= 1.21D+00 RLast= 3.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01816 0.01844 0.01907 0.02021 Eigenvalues --- 0.02030 0.02124 0.02154 0.02204 0.02291 Eigenvalues --- 0.04456 0.05054 0.06443 0.06707 0.07863 Eigenvalues --- 0.08147 0.12129 0.12794 0.13058 0.13131 Eigenvalues --- 0.14654 0.16000 0.16000 0.16009 0.16069 Eigenvalues --- 0.22000 0.22451 0.22860 0.23855 0.24204 Eigenvalues --- 0.24683 0.33651 0.33683 0.33685 0.33717 Eigenvalues --- 0.36683 0.37209 0.37231 0.37835 0.39436 Eigenvalues --- 0.39746 0.40545 0.41060 0.42651 0.43048 Eigenvalues --- 0.46294 0.48364 0.48532 0.53032 0.57766 Eigenvalues --- 1.14969 RFO step: Lambda=-1.10722729D-03 EMin= 9.09045259D-03 Quartic linear search produced a step of 0.40208. Iteration 1 RMS(Cart)= 0.03705069 RMS(Int)= 0.00142901 Iteration 2 RMS(Cart)= 0.00148051 RMS(Int)= 0.00047027 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00047026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62247 0.00212 -0.00194 0.00487 0.00302 2.62549 R2 2.65017 0.00035 -0.00054 0.00288 0.00251 2.65268 R3 2.05942 -0.00023 0.00024 -0.00034 -0.00010 2.05932 R4 2.67308 -0.00031 -0.00141 0.00069 -0.00079 2.67229 R5 2.05865 0.00009 0.00034 0.00056 0.00090 2.05955 R6 2.64869 -0.00097 0.00009 -0.00004 -0.00005 2.64864 R7 2.78561 0.00352 0.00086 0.00869 0.00983 2.79544 R8 2.66480 0.00048 -0.00125 0.00293 0.00157 2.66637 R9 2.83560 -0.00024 0.00365 0.00003 0.00351 2.83911 R10 2.62405 0.00179 -0.00173 0.00433 0.00268 2.62673 R11 2.05993 0.00022 0.00029 0.00097 0.00126 2.06119 R12 2.05753 -0.00010 0.00023 0.00010 0.00034 2.05787 R13 2.09936 0.00218 0.00427 0.00522 0.00949 2.10885 R14 3.51581 -0.00840 0.00614 -0.01385 -0.00761 3.50820 R15 2.08541 0.00159 0.00025 0.00393 0.00418 2.08959 R16 2.11263 -0.00048 0.00358 -0.00198 0.00160 2.11423 R17 2.67571 0.00255 0.00268 0.00553 0.00803 2.68375 R18 2.10317 -0.00007 0.00271 -0.00077 0.00194 2.10511 R19 3.12459 0.00371 0.00609 0.00147 0.00744 3.13203 R20 2.77368 -0.00536 0.00273 -0.00940 -0.00666 2.76702 A1 2.09219 -0.00034 -0.00048 -0.00051 -0.00093 2.09126 A2 2.09870 0.00017 0.00201 0.00003 0.00201 2.10071 A3 2.09227 0.00017 -0.00153 0.00048 -0.00108 2.09119 A4 2.11279 -0.00004 0.00049 -0.00081 -0.00053 2.11226 A5 2.09050 -0.00014 0.00263 -0.00104 0.00169 2.09219 A6 2.07985 0.00017 -0.00314 0.00186 -0.00118 2.07867 A7 2.07526 0.00055 0.00021 0.00210 0.00233 2.07759 A8 2.05063 -0.00154 0.00244 -0.00320 -0.00005 2.05058 A9 2.15637 0.00099 -0.00267 0.00117 -0.00225 2.15412 A10 2.08638 0.00016 -0.00105 -0.00037 -0.00124 2.08514 A11 2.17123 0.00099 0.00217 0.00276 0.00377 2.17500 A12 2.02557 -0.00116 -0.00109 -0.00238 -0.00253 2.02304 A13 2.11135 -0.00001 0.00070 -0.00029 0.00016 2.11151 A14 2.08394 0.00020 -0.00208 0.00169 -0.00027 2.08367 A15 2.08789 -0.00019 0.00139 -0.00140 0.00011 2.08800 A16 2.08834 -0.00032 0.00013 -0.00020 -0.00003 2.08831 A17 2.09433 0.00017 -0.00164 0.00037 -0.00128 2.09305 A18 2.10051 0.00015 0.00151 -0.00017 0.00132 2.10182 A19 1.92718 -0.00173 0.00315 -0.00920 -0.00632 1.92086 A20 2.04989 -0.00064 -0.00724 -0.00823 -0.01592 2.03397 A21 1.96090 -0.00067 0.00424 -0.00919 -0.00455 1.95634 A22 1.83889 0.00256 -0.00751 0.02359 0.01605 1.85494 A23 1.83026 0.00023 0.00554 0.00183 0.00721 1.83747 A24 1.84003 0.00057 0.00273 0.00436 0.00722 1.84725 A25 1.90924 0.00155 -0.00526 0.01199 0.00748 1.91672 A26 2.08334 -0.00342 0.00717 -0.01502 -0.00965 2.07369 A27 1.93396 0.00092 -0.00309 0.00316 0.00010 1.93406 A28 1.78196 0.00028 0.00048 -0.00356 -0.00301 1.77895 A29 1.90784 -0.00066 -0.00251 -0.00240 -0.00507 1.90277 A30 1.83716 0.00131 0.00315 0.00550 0.00975 1.84691 A31 1.82589 0.00079 0.01305 0.00375 0.01575 1.84164 A32 1.78523 0.00122 0.01261 0.01241 0.02581 1.81104 A33 1.93483 -0.00121 -0.04610 -0.00905 -0.05463 1.88020 A34 2.22805 0.00093 -0.01898 0.00308 -0.01766 2.21039 D1 0.00280 0.00000 -0.00072 0.00008 -0.00056 0.00224 D2 -3.12841 -0.00004 0.00107 -0.00069 0.00059 -3.12782 D3 3.13744 0.00003 -0.00132 0.00094 -0.00041 3.13703 D4 0.00622 -0.00001 0.00047 0.00017 0.00074 0.00697 D5 -0.00572 -0.00004 -0.00311 -0.00361 -0.00681 -0.01252 D6 3.13683 -0.00006 -0.00187 -0.00396 -0.00591 3.13092 D7 -3.14038 -0.00007 -0.00253 -0.00447 -0.00697 3.13584 D8 0.00217 -0.00009 -0.00129 -0.00482 -0.00607 -0.00390 D9 0.00526 0.00006 0.00594 0.00613 0.01216 0.01741 D10 -3.09190 0.00004 0.00644 0.00451 0.01141 -3.08049 D11 3.13653 0.00010 0.00417 0.00688 0.01103 -3.13562 D12 0.03938 0.00008 0.00468 0.00526 0.01028 0.04966 D13 -0.01030 -0.00008 -0.00728 -0.00872 -0.01623 -0.02653 D14 3.13101 -0.00009 -0.01251 -0.00552 -0.01822 3.11279 D15 3.08400 -0.00012 -0.00768 -0.00712 -0.01536 3.06863 D16 -0.05788 -0.00013 -0.01291 -0.00392 -0.01735 -0.07523 D17 1.28162 -0.00050 0.03540 0.01010 0.04544 1.32707 D18 -2.89337 0.00106 0.02233 0.02823 0.05013 -2.84324 D19 -0.75490 0.00074 0.02400 0.01950 0.04335 -0.71155 D20 -1.81329 -0.00051 0.03585 0.00839 0.04453 -1.76876 D21 0.29490 0.00105 0.02278 0.02651 0.04922 0.34412 D22 2.43337 0.00074 0.02445 0.01778 0.04244 2.47581 D23 0.00754 0.00003 0.00358 0.00533 0.00911 0.01666 D24 -3.13599 0.00009 0.00302 0.00637 0.00948 -3.12651 D25 -3.13379 0.00004 0.00841 0.00239 0.01093 -3.12286 D26 0.00587 0.00009 0.00785 0.00343 0.01129 0.01716 D27 -2.23787 -0.00005 -0.02431 -0.03728 -0.06180 -2.29967 D28 -0.19690 -0.00073 -0.02299 -0.04253 -0.06637 -0.26327 D29 1.94072 -0.00082 -0.01563 -0.04408 -0.06042 1.88030 D30 0.90345 -0.00005 -0.02938 -0.03418 -0.06373 0.83973 D31 2.94441 -0.00074 -0.02805 -0.03943 -0.06829 2.87612 D32 -1.20115 -0.00082 -0.02070 -0.04098 -0.06234 -1.26349 D33 0.00056 0.00003 0.00169 0.00092 0.00254 0.00309 D34 3.14120 0.00005 0.00045 0.00126 0.00164 -3.14035 D35 -3.13910 -0.00002 0.00225 -0.00013 0.00217 -3.13692 D36 0.00154 0.00000 0.00101 0.00022 0.00127 0.00282 D37 -0.27026 -0.00006 -0.00512 -0.00574 -0.01009 -0.28036 D38 -2.28929 0.00049 0.03558 -0.00208 0.03384 -2.25545 D39 1.88339 -0.00070 -0.01224 -0.00438 -0.01631 1.86708 D40 -0.13563 -0.00015 0.02846 -0.00072 0.02762 -0.10801 D41 -2.46949 0.00080 -0.00794 0.00877 0.00129 -2.46820 D42 1.79467 0.00136 0.03276 0.01243 0.04522 1.83989 D43 0.17318 0.00169 0.04516 0.06706 0.11126 0.28445 D44 2.27946 0.00192 0.04294 0.07096 0.11294 2.39240 D45 -2.01150 0.00177 0.04150 0.06889 0.10965 -1.90185 D46 0.04743 -0.00108 -0.02947 -0.04077 -0.06971 -0.02228 D47 1.95950 0.00021 -0.02652 -0.02841 -0.05554 1.90397 Item Value Threshold Converged? Maximum Force 0.008399 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.170548 0.001800 NO RMS Displacement 0.037479 0.001200 NO Predicted change in Energy=-8.411455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.678069 -1.078645 0.060208 2 6 0 -4.289089 -1.098120 0.085779 3 6 0 -3.542459 0.102076 0.043354 4 6 0 -4.223956 1.325916 -0.004167 5 6 0 -5.634428 1.334030 -0.041238 6 6 0 -6.357796 0.147449 -0.011487 7 1 0 -1.741147 -0.308193 -1.030386 8 1 0 -6.242634 -2.010297 0.089108 9 1 0 -3.760224 -2.050116 0.128431 10 6 0 -2.068397 -0.012127 -0.005396 11 6 0 -3.559119 2.673142 -0.016674 12 1 0 -6.163001 2.286756 -0.092524 13 1 0 -7.446224 0.164199 -0.041687 14 1 0 -4.041655 3.341323 0.739904 15 16 0 -1.103481 1.513313 0.428674 16 8 0 -2.188429 2.763380 0.343840 17 8 0 -0.165196 1.660912 -0.685705 18 1 0 -3.640351 3.145313 -1.022357 19 1 0 -1.690690 -0.808389 0.662446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389351 0.000000 3 C 2.440331 1.414117 0.000000 4 C 2.810783 2.426578 1.401600 0.000000 5 C 2.415201 2.782340 2.429239 1.410982 0.000000 6 C 1.403737 2.416702 2.816237 2.437645 1.390008 7 H 4.157204 2.891681 2.136811 3.144484 4.339694 8 H 1.089745 2.156018 3.428579 3.900523 3.401679 9 H 2.150939 1.089869 2.164853 3.410311 3.872192 10 C 3.764505 2.473695 1.479283 2.537084 3.811824 11 C 4.309497 3.842625 2.571821 1.502392 2.469966 12 H 3.403588 3.873076 3.414459 2.165852 1.090737 13 H 2.163658 3.402528 3.905186 3.425493 2.156643 14 H 4.761928 4.494191 3.350687 2.156094 2.678868 15 S 5.270756 4.133432 2.844060 3.155921 4.558776 16 O 5.197999 4.403470 3.001038 2.516104 3.750498 17 O 6.201075 5.021349 3.790436 4.129195 5.516764 18 H 4.813114 4.433458 3.225929 2.165067 2.867000 19 H 4.041648 2.677343 2.154359 3.378915 4.542927 6 7 8 9 10 6 C 0.000000 7 H 4.749654 0.000000 8 H 2.163157 4.941033 0.000000 9 H 3.405327 2.907546 2.483041 0.000000 10 C 4.292371 1.115954 4.628809 2.652091 0.000000 11 C 3.769847 3.636069 5.398800 4.729764 3.071327 12 H 2.149686 5.212114 4.301627 4.962924 4.696620 13 H 1.088975 5.809353 2.488808 4.303339 5.380839 14 H 4.016209 4.663178 5.823030 5.433297 3.961672 15 S 5.446757 2.419372 6.240355 4.454936 1.856461 16 O 4.934873 3.394572 6.268130 5.068203 2.799966 17 O 6.410416 2.545546 7.142364 5.230562 2.623748 18 H 4.170559 3.941288 5.881118 5.322703 3.670787 19 H 4.811412 1.765906 4.742730 2.471847 1.105761 11 12 13 14 15 11 C 0.000000 12 H 2.633486 0.000000 13 H 4.626554 2.480825 0.000000 14 H 1.118801 2.511007 4.721874 0.000000 15 S 2.752035 5.144765 6.501672 3.474385 0.000000 16 O 1.420178 4.026761 5.877821 1.981245 1.657400 17 O 3.604293 6.059472 7.461118 4.459044 1.464242 18 H 1.113977 2.822317 4.932892 1.817974 3.347331 19 H 4.009150 5.491034 5.879447 4.770025 2.406193 16 17 18 19 16 O 0.000000 17 O 2.523662 0.000000 18 H 2.029888 3.793874 0.000000 19 H 3.620329 3.200327 4.719269 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 -3.044285 -0.947004 0.028667 2 6 0 -1.766233 -1.490751 0.063579 3 6 0 -0.620545 -0.663764 0.006865 4 6 0 -0.787559 0.726014 -0.064610 5 6 0 -2.089805 1.267192 -0.110978 6 6 0 -3.208808 0.443771 -0.067002 7 1 0 0.891009 -1.744258 -1.048454 8 1 0 -3.919737 -1.594708 0.068758 9 1 0 -1.637478 -2.571252 0.124855 10 6 0 0.700355 -1.328675 -0.030468 11 6 0 0.338140 1.720551 -0.094288 12 1 0 -2.218013 2.348109 -0.180897 13 1 0 -4.209747 0.871064 -0.104544 14 1 0 0.144753 2.534655 0.648377 15 16 0 2.171293 -0.275214 0.385472 16 8 0 1.640842 1.291021 0.273647 17 8 0 3.095520 -0.513278 -0.724995 18 1 0 0.441829 2.170899 -1.107885 19 1 0 0.748239 -2.197038 0.652437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3679931 0.6728796 0.5443388 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 338.9538133411 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005420 0.000426 0.002438 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707582891948E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 -0.001156479 0.000673174 -0.000131286 2 6 0.001798083 0.000250548 0.000142721 3 6 -0.001848265 0.001376974 -0.000593512 4 6 0.002086983 -0.000802723 0.001253786 5 6 0.000753018 0.000670916 0.000805693 6 6 0.000076621 -0.001178225 0.000095748 7 1 -0.001541494 -0.000584713 0.000674852 8 1 0.000350871 0.000236379 0.000065697 9 1 -0.000489002 0.000030405 0.000043939 10 6 0.006964176 0.008793926 0.000279218 11 6 -0.002707459 0.002052232 -0.003685799 12 1 -0.000123224 -0.000314957 0.000008837 13 1 0.000326423 0.000150992 -0.000058077 14 1 0.000997982 0.000313182 -0.001695535 15 16 0.001177188 -0.007586152 -0.005169900 16 8 -0.006385207 -0.000625489 0.006482459 17 8 -0.000411940 -0.001952008 0.001058918 18 1 0.000740681 -0.001169569 0.000383070 19 1 -0.000608956 -0.000334893 0.000039172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008793926 RMS 0.002498349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008855304 RMS 0.001305017 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.21D-03 DEPred=-8.41D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.4000D+00 9.2223D-01 Trust test= 1.44D+00 RLast= 3.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.01822 0.01842 0.01914 0.02019 Eigenvalues --- 0.02029 0.02124 0.02155 0.02204 0.02291 Eigenvalues --- 0.04507 0.05002 0.06120 0.06756 0.07875 Eigenvalues --- 0.08183 0.12035 0.12756 0.12768 0.13241 Eigenvalues --- 0.15999 0.16000 0.16009 0.16043 0.17208 Eigenvalues --- 0.21999 0.22122 0.22458 0.23268 0.24134 Eigenvalues --- 0.24707 0.33651 0.33682 0.33686 0.33735 Eigenvalues --- 0.36307 0.37230 0.37256 0.37962 0.39430 Eigenvalues --- 0.39746 0.40398 0.40981 0.42655 0.45539 Eigenvalues --- 0.46362 0.48443 0.49647 0.52813 0.58657 Eigenvalues --- 1.11981 RFO step: Lambda=-1.56991402D-03 EMin= 4.03097205D-03 Quartic linear search produced a step of 1.16659. Iteration 1 RMS(Cart)= 0.06531982 RMS(Int)= 0.00799391 Iteration 2 RMS(Cart)= 0.00817596 RMS(Int)= 0.00156628 Iteration 3 RMS(Cart)= 0.00008590 RMS(Int)= 0.00156435 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00156435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 0.00029 0.00353 -0.00053 0.00339 2.62888 R2 2.65268 -0.00113 0.00293 -0.00451 -0.00095 2.65173 R3 2.05932 -0.00038 -0.00012 -0.00164 -0.00176 2.05756 R4 2.67229 -0.00069 -0.00092 -0.00339 -0.00453 2.66776 R5 2.05955 -0.00026 0.00105 -0.00123 -0.00018 2.05938 R6 2.64864 -0.00172 -0.00006 -0.00519 -0.00572 2.64292 R7 2.79544 0.00045 0.01147 0.00502 0.01771 2.81315 R8 2.66637 -0.00053 0.00184 -0.00294 -0.00149 2.66488 R9 2.83911 -0.00212 0.00410 -0.00340 -0.00035 2.83876 R10 2.62673 0.00008 0.00313 -0.00093 0.00244 2.62917 R11 2.06119 -0.00022 0.00147 -0.00113 0.00034 2.06154 R12 2.05787 -0.00032 0.00039 -0.00137 -0.00097 2.05689 R13 2.10885 -0.00092 0.01107 -0.00085 0.01022 2.11907 R14 3.50820 -0.00886 -0.00888 -0.02059 -0.02829 3.47991 R15 2.08959 0.00006 0.00487 0.00279 0.00766 2.09725 R16 2.11423 -0.00139 0.00186 -0.00439 -0.00253 2.11170 R17 2.68375 -0.00048 0.00937 0.00287 0.01091 2.69466 R18 2.10511 -0.00090 0.00226 -0.00231 -0.00005 2.10506 R19 3.13203 0.00459 0.00868 0.00358 0.01181 3.14385 R20 2.76702 -0.00127 -0.00777 0.00020 -0.00758 2.75944 A1 2.09126 -0.00008 -0.00109 0.00007 -0.00077 2.09049 A2 2.10071 -0.00015 0.00235 -0.00100 0.00123 2.10194 A3 2.09119 0.00023 -0.00125 0.00093 -0.00045 2.09075 A4 2.11226 -0.00007 -0.00061 -0.00117 -0.00241 2.10985 A5 2.09219 -0.00039 0.00197 -0.00248 -0.00020 2.09199 A6 2.07867 0.00046 -0.00137 0.00367 0.00261 2.08129 A7 2.07759 0.00013 0.00272 0.00142 0.00410 2.08169 A8 2.05058 -0.00134 -0.00006 -0.00228 0.00019 2.05077 A9 2.15412 0.00122 -0.00262 0.00076 -0.00435 2.14977 A10 2.08514 0.00024 -0.00145 0.00004 -0.00042 2.08472 A11 2.17500 -0.00001 0.00440 -0.00309 -0.00344 2.17156 A12 2.02304 -0.00023 -0.00295 0.00305 0.00386 2.02690 A13 2.11151 -0.00007 0.00018 -0.00051 -0.00128 2.11023 A14 2.08367 0.00030 -0.00032 0.00175 0.00191 2.08558 A15 2.08800 -0.00023 0.00013 -0.00123 -0.00063 2.08738 A16 2.08831 -0.00015 -0.00004 0.00010 0.00015 2.08846 A17 2.09305 0.00024 -0.00150 0.00070 -0.00084 2.09221 A18 2.10182 -0.00009 0.00153 -0.00080 0.00069 2.10252 A19 1.92086 -0.00114 -0.00737 -0.00786 -0.01492 1.90594 A20 2.03397 0.00084 -0.01857 -0.00339 -0.02374 2.01023 A21 1.95634 -0.00096 -0.00531 -0.01120 -0.01568 1.94066 A22 1.85494 0.00142 0.01873 0.02259 0.04189 1.89683 A23 1.83747 0.00015 0.00841 -0.00013 0.00746 1.84493 A24 1.84725 -0.00023 0.00842 0.00208 0.01023 1.85748 A25 1.91672 0.00129 0.00872 0.01131 0.02235 1.93906 A26 2.07369 -0.00291 -0.01126 -0.02148 -0.03991 2.03378 A27 1.93406 0.00086 0.00012 0.00590 0.00701 1.94107 A28 1.77895 0.00021 -0.00351 -0.00537 -0.00659 1.77236 A29 1.90277 -0.00032 -0.00592 -0.00073 -0.00717 1.89560 A30 1.84691 0.00088 0.01137 0.01036 0.02426 1.87118 A31 1.84164 -0.00176 0.01837 -0.00659 0.00749 1.84912 A32 1.81104 -0.00085 0.03011 0.00701 0.03846 1.84950 A33 1.88020 0.00204 -0.06373 0.01131 -0.05105 1.82914 A34 2.21039 0.00220 -0.02060 0.00552 -0.02357 2.18682 D1 0.00224 0.00000 -0.00065 0.00090 0.00033 0.00258 D2 -3.12782 -0.00010 0.00069 -0.00040 0.00032 -3.12749 D3 3.13703 0.00006 -0.00048 0.00190 0.00148 3.13851 D4 0.00697 -0.00004 0.00087 0.00059 0.00147 0.00844 D5 -0.01252 0.00003 -0.00794 -0.00131 -0.00919 -0.02172 D6 3.13092 -0.00001 -0.00689 -0.00224 -0.00915 3.12176 D7 3.13584 -0.00003 -0.00813 -0.00229 -0.01034 3.12550 D8 -0.00390 -0.00007 -0.00708 -0.00322 -0.01030 -0.01421 D9 0.01741 -0.00006 0.01418 0.00056 0.01461 0.03203 D10 -3.08049 -0.00017 0.01331 0.00294 0.01630 -3.06419 D11 -3.13562 0.00003 0.01287 0.00181 0.01460 -3.12102 D12 0.04966 -0.00008 0.01199 0.00419 0.01629 0.06594 D13 -0.02653 0.00010 -0.01893 -0.00157 -0.02043 -0.04695 D14 3.11279 0.00020 -0.02125 0.00435 -0.01665 3.09614 D15 3.06863 0.00014 -0.01792 -0.00418 -0.02207 3.04656 D16 -0.07523 0.00024 -0.02024 0.00174 -0.01830 -0.09353 D17 1.32707 -0.00054 0.05301 0.01211 0.06550 1.39257 D18 -2.84324 0.00105 0.05848 0.03347 0.09206 -2.75118 D19 -0.71155 0.00059 0.05058 0.02418 0.07495 -0.63660 D20 -1.76876 -0.00062 0.05195 0.01459 0.06702 -1.70174 D21 0.34412 0.00097 0.05742 0.03595 0.09358 0.43770 D22 2.47581 0.00051 0.04951 0.02666 0.07647 2.55228 D23 0.01666 -0.00008 0.01063 0.00115 0.01173 0.02839 D24 -3.12651 0.00000 0.01106 0.00169 0.01275 -3.11376 D25 -3.12286 -0.00017 0.01275 -0.00426 0.00827 -3.11459 D26 0.01716 -0.00009 0.01318 -0.00372 0.00929 0.02646 D27 -2.29967 0.00002 -0.07210 -0.06016 -0.13167 -2.43134 D28 -0.26327 -0.00064 -0.07743 -0.07289 -0.15006 -0.41333 D29 1.88030 -0.00097 -0.07049 -0.07044 -0.14226 1.73804 D30 0.83973 0.00012 -0.07434 -0.05443 -0.12802 0.71171 D31 2.87612 -0.00054 -0.07967 -0.06716 -0.14640 2.72972 D32 -1.26349 -0.00088 -0.07273 -0.06471 -0.13860 -1.40209 D33 0.00309 0.00002 0.00296 0.00030 0.00320 0.00629 D34 -3.14035 0.00006 0.00191 0.00123 0.00316 -3.13720 D35 -3.13692 -0.00006 0.00254 -0.00025 0.00217 -3.13475 D36 0.00282 -0.00002 0.00148 0.00069 0.00213 0.00494 D37 -0.28036 0.00005 -0.01177 -0.00379 -0.01447 -0.29483 D38 -2.25545 -0.00119 0.03948 -0.01662 0.02355 -2.23190 D39 1.86708 0.00025 -0.01902 0.00143 -0.01761 1.84948 D40 -0.10801 -0.00100 0.03223 -0.01140 0.02042 -0.08759 D41 -2.46820 0.00091 0.00150 0.01168 0.01419 -2.45401 D42 1.83989 -0.00033 0.05275 -0.00115 0.05222 1.89210 D43 0.28445 0.00153 0.12980 0.11088 0.23797 0.52242 D44 2.39240 0.00168 0.13175 0.10889 0.23911 2.63150 D45 -1.90185 0.00173 0.12792 0.10962 0.23716 -1.66469 D46 -0.02228 -0.00117 -0.08132 -0.07010 -0.15120 -0.17348 D47 1.90397 -0.00206 -0.06479 -0.06043 -0.12608 1.77788 Item Value Threshold Converged? Maximum Force 0.008855 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.291798 0.001800 NO RMS Displacement 0.070441 0.001200 NO Predicted change in Energy=-1.432728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.679525 -1.077287 0.093738 2 6 0 -4.288587 -1.099891 0.101706 3 6 0 -3.543937 0.097227 0.028560 4 6 0 -4.219317 1.321187 -0.013814 5 6 0 -5.629199 1.334451 -0.040349 6 6 0 -6.356075 0.149153 0.008908 7 1 0 -1.773365 -0.258995 -1.115925 8 1 0 -6.246501 -2.005271 0.147585 9 1 0 -3.761668 -2.052366 0.154239 10 6 0 -2.062436 -0.019078 -0.059357 11 6 0 -3.544480 2.663102 -0.035820 12 1 0 -6.156338 2.287705 -0.099813 13 1 0 -7.444091 0.167553 -0.016129 14 1 0 -4.081571 3.394238 0.616637 15 16 0 -1.126033 1.470325 0.484617 16 8 0 -2.223568 2.720512 0.498253 17 8 0 -0.210150 1.789832 -0.606876 18 1 0 -3.500125 3.075100 -1.069831 19 1 0 -1.689378 -0.865578 0.553795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391145 0.000000 3 C 2.438128 1.411717 0.000000 4 C 2.810063 2.424822 1.398575 0.000000 5 C 2.415986 2.782703 2.425652 1.410194 0.000000 6 C 1.403235 2.417277 2.812686 2.437194 1.391297 7 H 4.170248 2.918231 2.138145 3.113568 4.308525 8 H 1.088814 2.157602 3.426153 3.898827 3.401488 9 H 2.152351 1.089776 2.164244 3.408599 3.872475 10 C 3.771814 2.479888 1.488657 2.539787 3.814996 11 C 4.308795 3.838323 2.566683 1.502206 2.472122 12 H 3.404112 3.873617 3.411644 2.166472 1.090919 13 H 2.162264 3.402573 3.901044 3.424915 2.157793 14 H 4.777177 4.528267 3.391927 2.171170 2.658854 15 S 5.232343 4.093212 2.817738 3.136731 4.535698 16 O 5.150782 4.360852 2.974157 2.490650 3.716124 17 O 6.214925 5.048389 3.792469 4.079800 5.467578 18 H 4.831769 4.407348 3.174289 2.169935 2.936434 19 H 4.022158 2.648618 2.154589 3.391860 4.551409 6 7 8 9 10 6 C 0.000000 7 H 4.736356 0.000000 8 H 2.161661 4.965368 0.000000 9 H 3.405694 2.963586 2.485289 0.000000 10 C 4.297475 1.121365 4.636183 2.658434 0.000000 11 C 3.771870 3.583592 5.397060 4.724291 3.064490 12 H 2.150609 5.169973 4.301044 4.963386 4.699246 13 H 1.088460 5.792117 2.486400 4.303173 5.385063 14 H 4.009150 4.655717 5.836234 5.475549 4.023008 15 S 5.415269 2.443629 6.197787 4.411924 1.841489 16 O 4.891724 3.418438 6.216107 5.026376 2.800401 17 O 6.390885 2.626874 7.170046 5.287254 2.646298 18 H 4.228628 3.754999 5.902106 5.278035 3.558363 19 H 4.806729 1.778472 4.715006 2.421260 1.109816 11 12 13 14 15 11 C 0.000000 12 H 2.639473 0.000000 13 H 4.629808 2.482007 0.000000 14 H 1.117464 2.458124 4.703024 0.000000 15 S 2.746354 5.129682 6.470381 3.529033 0.000000 16 O 1.425952 4.001460 5.834043 1.979923 1.663652 17 O 3.493775 5.988500 7.437114 4.365661 1.460233 18 H 1.113952 2.935369 5.011884 1.812209 3.260050 19 H 4.029967 5.506735 5.874428 4.885956 2.403869 16 17 18 19 16 O 0.000000 17 O 2.478170 0.000000 18 H 2.052856 3.562328 0.000000 19 H 3.626084 3.253686 4.630757 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 -3.042951 -0.924228 0.062318 2 6 0 -1.768236 -1.481325 0.067506 3 6 0 -0.620349 -0.665299 -0.029463 4 6 0 -0.772027 0.723579 -0.092899 5 6 0 -2.067994 1.279064 -0.116435 6 6 0 -3.195145 0.466702 -0.043609 7 1 0 0.865366 -1.695190 -1.171235 8 1 0 -3.923329 -1.560800 0.134609 9 1 0 -1.648779 -2.562339 0.136423 10 6 0 0.700915 -1.345309 -0.118620 11 6 0 0.367740 1.700931 -0.141253 12 1 0 -2.187416 2.360771 -0.192295 13 1 0 -4.192147 0.902832 -0.066482 14 1 0 0.160089 2.593076 0.498813 15 16 0 2.144111 -0.323613 0.395581 16 8 0 1.613557 1.253157 0.388631 17 8 0 3.102236 -0.399690 -0.703732 18 1 0 0.557935 2.047186 -1.182801 19 1 0 0.724449 -2.260166 0.509214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3843583 0.6777290 0.5501434 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 339.4637488795 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007622 0.001127 0.001824 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728010244496E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-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 0.000136180 0.000953806 0.000011210 2 6 -0.000117788 -0.000807187 -0.000001390 3 6 0.004997417 -0.001057179 -0.000603287 4 6 -0.001548772 0.003004415 0.001140664 5 6 -0.000398753 -0.000217113 0.000903050 6 6 0.000562501 -0.000566412 -0.000050890 7 1 -0.000815886 0.001150871 0.004274063 8 1 0.000301795 -0.000198758 -0.000025433 9 1 -0.000580765 0.000034234 -0.000092719 10 6 -0.000842323 0.004892855 -0.001551052 11 6 0.002676447 0.001875788 -0.003876667 12 1 0.000026939 -0.000399437 0.000211390 13 1 0.000069067 0.000300921 0.000046974 14 1 0.000922378 -0.000658555 -0.001354723 15 16 0.001566592 -0.001859140 -0.002043044 16 8 -0.011836716 -0.001423424 0.006658849 17 8 0.003614640 -0.004662724 -0.003202676 18 1 0.001136287 -0.001681532 0.001146657 19 1 0.000130761 0.001318571 -0.001590977 ------------------------------------------------------------------- Cartesian Forces: Max 0.011836716 RMS 0.002550214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005978635 RMS 0.001677588 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.04D-03 DEPred=-1.43D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 2.4000D+00 1.8576D+00 Trust test= 1.43D+00 RLast= 6.19D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.01827 0.01838 0.01927 0.02019 Eigenvalues --- 0.02031 0.02124 0.02155 0.02204 0.02291 Eigenvalues --- 0.04537 0.04898 0.05773 0.06907 0.07864 Eigenvalues --- 0.08290 0.12154 0.12599 0.12635 0.13123 Eigenvalues --- 0.15999 0.16000 0.16009 0.16018 0.18055 Eigenvalues --- 0.21656 0.22000 0.22579 0.23968 0.24485 Eigenvalues --- 0.25352 0.33651 0.33685 0.33703 0.33735 Eigenvalues --- 0.36543 0.37230 0.37264 0.38095 0.39361 Eigenvalues --- 0.39727 0.40669 0.40928 0.43112 0.45661 Eigenvalues --- 0.45985 0.48442 0.52575 0.56162 0.60258 Eigenvalues --- 1.09282 RFO step: Lambda=-2.19954707D-03 EMin= 1.73500909D-03 Quartic linear search produced a step of 1.07220. Iteration 1 RMS(Cart)= 0.08369674 RMS(Int)= 0.03098635 Iteration 2 RMS(Cart)= 0.03211471 RMS(Int)= 0.00482445 Iteration 3 RMS(Cart)= 0.00113466 RMS(Int)= 0.00472384 Iteration 4 RMS(Cart)= 0.00000417 RMS(Int)= 0.00472384 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00472384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 -0.00061 0.00363 0.00197 0.00674 2.63562 R2 2.65173 -0.00055 -0.00102 0.00085 0.00159 2.65332 R3 2.05756 0.00001 -0.00189 0.00016 -0.00172 2.05584 R4 2.66776 0.00051 -0.00486 0.00046 -0.00501 2.66275 R5 2.05938 -0.00032 -0.00019 -0.00064 -0.00083 2.05855 R6 2.64292 0.00069 -0.00613 0.00278 -0.00472 2.63821 R7 2.81315 -0.00357 0.01899 0.00012 0.02250 2.83565 R8 2.66488 -0.00011 -0.00160 0.00005 -0.00266 2.66222 R9 2.83876 -0.00233 -0.00038 -0.00177 -0.00539 2.83337 R10 2.62917 -0.00046 0.00261 0.00206 0.00531 2.63448 R11 2.06154 -0.00037 0.00037 -0.00065 -0.00028 2.06126 R12 2.05689 -0.00007 -0.00104 0.00011 -0.00094 2.05595 R13 2.11907 -0.00448 0.01096 -0.00635 0.00461 2.12368 R14 3.47991 -0.00598 -0.03034 -0.01455 -0.04042 3.43949 R15 2.09725 -0.00184 0.00822 0.00017 0.00838 2.10563 R16 2.11170 -0.00167 -0.00271 -0.00398 -0.00669 2.10501 R17 2.69466 -0.00352 0.01170 -0.00054 0.00622 2.70088 R18 2.10506 -0.00164 -0.00005 -0.00365 -0.00370 2.10136 R19 3.14385 0.00529 0.01267 0.00683 0.01838 3.16223 R20 2.75944 0.00364 -0.00812 0.00101 -0.00712 2.75232 A1 2.09049 0.00040 -0.00083 0.00140 0.00135 2.09183 A2 2.10194 -0.00057 0.00132 -0.00256 -0.00163 2.10031 A3 2.09075 0.00017 -0.00048 0.00116 0.00029 2.09104 A4 2.10985 -0.00010 -0.00259 -0.00193 -0.00617 2.10368 A5 2.09199 -0.00045 -0.00021 -0.00177 -0.00115 2.09084 A6 2.08129 0.00055 0.00280 0.00371 0.00734 2.08862 A7 2.08169 -0.00048 0.00440 0.00063 0.00495 2.08664 A8 2.05077 -0.00034 0.00020 0.00174 0.00915 2.05992 A9 2.14977 0.00083 -0.00467 -0.00250 -0.01427 2.13550 A10 2.08472 0.00020 -0.00045 0.00140 0.00410 2.08882 A11 2.17156 -0.00185 -0.00369 -0.01336 -0.03113 2.14043 A12 2.02690 0.00165 0.00414 0.01195 0.02701 2.05391 A13 2.11023 -0.00017 -0.00137 -0.00182 -0.00587 2.10436 A14 2.08558 0.00026 0.00204 0.00159 0.00497 2.09055 A15 2.08738 -0.00009 -0.00067 0.00023 0.00089 2.08827 A16 2.08846 0.00017 0.00016 0.00061 0.00104 2.08950 A17 2.09221 0.00022 -0.00090 0.00118 0.00014 2.09235 A18 2.10252 -0.00039 0.00074 -0.00179 -0.00118 2.10134 A19 1.90594 0.00014 -0.01600 -0.00323 -0.01850 1.88744 A20 2.01023 0.00277 -0.02545 0.00308 -0.02722 1.98300 A21 1.94066 -0.00088 -0.01681 -0.00510 -0.01963 1.92103 A22 1.89683 -0.00103 0.04492 0.01016 0.05672 1.95355 A23 1.84493 -0.00001 0.00800 -0.00358 0.00256 1.84749 A24 1.85748 -0.00124 0.01097 -0.00153 0.00912 1.86660 A25 1.93906 0.00005 0.02396 0.00652 0.03640 1.97546 A26 2.03378 -0.00047 -0.04279 -0.02013 -0.08385 1.94993 A27 1.94107 0.00039 0.00751 0.00664 0.01727 1.95834 A28 1.77236 -0.00005 -0.00707 -0.00402 -0.00192 1.77044 A29 1.89560 0.00034 -0.00769 0.00167 -0.00788 1.88772 A30 1.87118 -0.00025 0.02602 0.00948 0.04091 1.91209 A31 1.84912 -0.00360 0.00803 -0.01444 -0.01917 1.82996 A32 1.84950 -0.00419 0.04123 -0.00996 0.03192 1.88141 A33 1.82914 0.00569 -0.05474 0.02996 -0.02014 1.80901 A34 2.18682 0.00196 -0.02527 -0.00348 -0.05543 2.13139 D1 0.00258 -0.00004 0.00036 0.00057 0.00084 0.00341 D2 -3.12749 -0.00015 0.00035 -0.00075 -0.00101 -3.12851 D3 3.13851 0.00005 0.00159 0.00131 0.00315 -3.14153 D4 0.00844 -0.00006 0.00158 0.00000 0.00130 0.00974 D5 -0.02172 0.00012 -0.00986 0.00234 -0.00709 -0.02881 D6 3.12176 0.00010 -0.00982 0.00226 -0.00735 3.11442 D7 3.12550 0.00004 -0.01109 0.00162 -0.00938 3.11612 D8 -0.01421 0.00002 -0.01105 0.00153 -0.00964 -0.02384 D9 0.03203 -0.00019 0.01567 -0.00562 0.00934 0.04137 D10 -3.06419 -0.00039 0.01747 -0.00254 0.01368 -3.05052 D11 -3.12102 -0.00009 0.01566 -0.00435 0.01113 -3.10989 D12 0.06594 -0.00029 0.01746 -0.00127 0.01547 0.08142 D13 -0.04695 0.00032 -0.02190 0.00758 -0.01329 -0.06024 D14 3.09614 0.00041 -0.01785 0.00918 -0.00796 3.08818 D15 3.04656 0.00049 -0.02367 0.00444 -0.01716 3.02940 D16 -0.09353 0.00058 -0.01962 0.00604 -0.01183 -0.10536 D17 1.39257 -0.00012 0.07023 0.01650 0.08834 1.48091 D18 -2.75118 0.00060 0.09871 0.02954 0.12891 -2.62227 D19 -0.63660 0.00032 0.08036 0.02578 0.10693 -0.52967 D20 -1.70174 -0.00029 0.07186 0.01962 0.09225 -1.60949 D21 0.43770 0.00044 0.10034 0.03265 0.13282 0.57052 D22 2.55228 0.00015 0.08199 0.02889 0.11084 2.66312 D23 0.02839 -0.00022 0.01258 -0.00482 0.00686 0.03525 D24 -3.11376 -0.00017 0.01367 -0.00607 0.00724 -3.10652 D25 -3.11459 -0.00030 0.00887 -0.00630 0.00175 -3.11284 D26 0.02646 -0.00025 0.00996 -0.00756 0.00213 0.02858 D27 -2.43134 -0.00018 -0.14118 -0.06369 -0.20103 -2.63237 D28 -0.41333 -0.00052 -0.16089 -0.07755 -0.23358 -0.64691 D29 1.73804 -0.00090 -0.15253 -0.07484 -0.22966 1.50838 D30 0.71171 -0.00009 -0.13726 -0.06214 -0.19579 0.51592 D31 2.72972 -0.00043 -0.15697 -0.07599 -0.22834 2.50138 D32 -1.40209 -0.00081 -0.14861 -0.07329 -0.22442 -1.62651 D33 0.00629 0.00000 0.00343 -0.00023 0.00330 0.00959 D34 -3.13720 0.00003 0.00338 -0.00014 0.00355 -3.13364 D35 -3.13475 -0.00005 0.00233 0.00102 0.00292 -3.13183 D36 0.00494 -0.00003 0.00228 0.00111 0.00317 0.00812 D37 -0.29483 0.00021 -0.01552 0.00157 -0.01182 -0.30665 D38 -2.23190 -0.00293 0.02525 -0.02185 0.00595 -2.22595 D39 1.84948 0.00155 -0.01888 0.00741 -0.01204 1.83744 D40 -0.08759 -0.00159 0.02189 -0.01601 0.00573 -0.08186 D41 -2.45401 0.00043 0.01522 0.00726 0.02416 -2.42985 D42 1.89210 -0.00270 0.05599 -0.01616 0.04193 1.93404 D43 0.52242 0.00156 0.25515 0.11999 0.36768 0.89010 D44 2.63150 0.00133 0.25637 0.11445 0.36808 2.99958 D45 -1.66469 0.00159 0.25428 0.11799 0.37356 -1.29113 D46 -0.17348 -0.00129 -0.16212 -0.07918 -0.23761 -0.41109 D47 1.77788 -0.00504 -0.13519 -0.08365 -0.21779 1.56009 Item Value Threshold Converged? Maximum Force 0.005979 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.447323 0.001800 NO RMS Displacement 0.107828 0.001200 NO Predicted change in Energy=-2.126394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.679301 -1.076203 0.139149 2 6 0 -4.285004 -1.099796 0.114718 3 6 0 -3.550624 0.097692 0.004389 4 6 0 -4.226066 1.318991 -0.030840 5 6 0 -5.634729 1.337377 -0.029406 6 6 0 -6.359274 0.148935 0.049132 7 1 0 -1.820667 -0.152926 -1.224119 8 1 0 -6.243157 -2.002655 0.224484 9 1 0 -3.758634 -2.051781 0.172286 10 6 0 -2.059912 0.000086 -0.136789 11 6 0 -3.512345 2.636678 -0.079500 12 1 0 -6.164166 2.289113 -0.090070 13 1 0 -7.447084 0.165921 0.042583 14 1 0 -4.086121 3.464086 0.396949 15 16 0 -1.166516 1.423548 0.562038 16 8 0 -2.322928 2.623613 0.712872 17 8 0 -0.271571 1.935986 -0.466445 18 1 0 -3.263412 2.941621 -1.119487 19 1 0 -1.684833 -0.908365 0.388180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394711 0.000000 3 C 2.434636 1.409065 0.000000 4 C 2.806731 2.423880 1.396078 0.000000 5 C 2.419869 2.789685 2.425171 1.408784 0.000000 6 C 1.404076 2.422030 2.809473 2.434338 1.394104 7 H 4.195234 2.960068 2.136538 3.062091 4.265608 8 H 1.087902 2.159067 3.421934 3.894506 3.404476 9 H 2.154486 1.089337 2.166032 3.409085 3.879021 10 C 3.786095 2.494801 1.500561 2.538299 3.818272 11 C 4.304531 3.820466 2.540660 1.499355 2.489018 12 H 3.407784 3.880450 3.412015 2.168150 1.090773 13 H 2.162696 3.406758 3.897245 3.421976 2.159195 14 H 4.818600 4.576923 3.431248 2.191807 2.665119 15 S 5.176178 4.036376 2.784392 3.118218 4.508011 16 O 5.028224 4.251036 2.896457 2.424269 3.629519 17 O 6.219611 5.065705 3.788561 4.025974 5.414130 18 H 4.854234 4.347409 3.071403 2.178252 3.063498 19 H 4.005741 2.621510 2.154211 3.405079 4.562830 6 7 8 9 10 6 C 0.000000 7 H 4.723477 0.000000 8 H 2.161844 5.007830 0.000000 9 H 3.409054 3.051444 2.485557 0.000000 10 C 4.305954 1.123805 4.651992 2.681668 0.000000 11 C 3.782911 3.457430 5.391953 4.701671 3.010725 12 H 2.153557 5.110343 4.304005 4.969787 4.699652 13 H 1.087963 5.776051 2.487016 4.305774 5.392709 14 H 4.034653 4.565404 5.879439 5.530145 4.048419 15 S 5.371447 2.470535 6.133930 4.353033 1.820099 16 O 4.780865 3.422480 6.083509 4.920650 2.770198 17 O 6.365492 2.708749 7.186802 5.335717 2.656039 18 H 4.330025 3.415945 5.927141 5.181504 3.326671 19 H 4.804502 1.785678 4.690692 2.377954 1.114252 11 12 13 14 15 11 C 0.000000 12 H 2.674522 0.000000 13 H 4.647765 2.484235 0.000000 14 H 1.113923 2.436395 4.722239 0.000000 15 S 2.717751 5.113800 6.426274 3.565829 0.000000 16 O 1.429244 3.938491 5.722458 1.978649 1.673378 17 O 3.338160 5.915153 7.408119 4.198968 1.456467 18 H 1.111994 3.146400 5.153448 1.802609 3.086915 19 H 4.015701 5.524221 5.871718 4.988445 2.395140 16 17 18 19 16 O 0.000000 17 O 2.464079 0.000000 18 H 2.084030 3.223179 0.000000 19 H 3.603811 3.289076 4.425761 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 -3.028136 -0.906477 0.109204 2 6 0 -1.755158 -1.474711 0.066141 3 6 0 -0.613428 -0.662616 -0.083586 4 6 0 -0.757744 0.724861 -0.139392 5 6 0 -2.046489 1.293537 -0.118991 6 6 0 -3.176339 0.485368 -0.001400 7 1 0 0.852712 -1.591797 -1.329319 8 1 0 -3.907490 -1.536451 0.224959 9 1 0 -1.642112 -2.555664 0.139737 10 6 0 0.716693 -1.338702 -0.242866 11 6 0 0.413386 1.656679 -0.230131 12 1 0 -2.162523 2.375409 -0.195634 13 1 0 -4.170626 0.926949 0.006633 14 1 0 0.219873 2.650743 0.233782 15 16 0 2.111158 -0.367145 0.408519 16 8 0 1.520184 1.192369 0.545853 17 8 0 3.112112 -0.263877 -0.644440 18 1 0 0.738562 1.821893 -1.280605 19 1 0 0.717995 -2.312341 0.298967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4139906 0.6862387 0.5609284 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 340.5348397281 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008504 0.002260 0.000426 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) = -0.755177664533E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-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 0.001762784 0.002526518 0.000025141 2 6 -0.002921930 -0.000836448 0.000197978 3 6 0.011397236 -0.004952986 -0.001336047 4 6 -0.007780170 0.005451855 -0.001534924 5 6 -0.000744642 -0.002088384 0.001199528 6 6 0.002260877 -0.000525087 -0.000076369 7 1 0.000899983 0.002479910 0.006714717 8 1 0.000131205 -0.000447390 -0.000172439 9 1 -0.000492488 0.000220241 -0.000241990 10 6 -0.011445121 -0.002824165 -0.002843014 11 6 0.005491966 0.002326187 -0.001216899 12 1 0.000424929 -0.000486079 0.000368673 13 1 -0.000051290 0.000265595 0.000179213 14 1 -0.000471173 -0.001400097 -0.000757117 15 16 0.002193719 0.004015061 0.004588805 16 8 -0.009983106 -0.000649168 0.004082445 17 8 0.007084464 -0.004230831 -0.008043715 18 1 0.001285066 -0.001732732 0.001761355 19 1 0.000957691 0.002888000 -0.002895340 ------------------------------------------------------------------- Cartesian Forces: Max 0.011445121 RMS 0.003830690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008544646 RMS 0.002325411 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.72D-03 DEPred=-2.13D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 3.1241D+00 2.8563D+00 Trust test= 1.28D+00 RLast= 9.52D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01818 0.01869 0.01950 0.02020 Eigenvalues --- 0.02038 0.02122 0.02155 0.02205 0.02292 Eigenvalues --- 0.04568 0.04916 0.05865 0.07288 0.07828 Eigenvalues --- 0.08424 0.11833 0.12295 0.12492 0.12822 Eigenvalues --- 0.15978 0.16000 0.16002 0.16010 0.16912 Eigenvalues --- 0.20702 0.21998 0.22560 0.23811 0.24548 Eigenvalues --- 0.25211 0.33651 0.33685 0.33703 0.33735 Eigenvalues --- 0.36586 0.37223 0.37239 0.37986 0.39227 Eigenvalues --- 0.39715 0.40441 0.41251 0.43084 0.45303 Eigenvalues --- 0.46030 0.48441 0.52333 0.56366 0.60046 Eigenvalues --- 1.08142 RFO step: Lambda=-1.85584369D-03 EMin= 2.13111866D-03 Quartic linear search produced a step of 0.28170. Iteration 1 RMS(Cart)= 0.05090093 RMS(Int)= 0.00329253 Iteration 2 RMS(Cart)= 0.00317604 RMS(Int)= 0.00185381 Iteration 3 RMS(Cart)= 0.00001141 RMS(Int)= 0.00185377 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00185377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00260 0.00190 -0.00113 0.00118 2.63680 R2 2.65332 -0.00169 0.00045 -0.00369 -0.00259 2.65073 R3 2.05584 0.00030 -0.00049 0.00008 -0.00040 2.05543 R4 2.66275 0.00047 -0.00141 -0.00158 -0.00322 2.65953 R5 2.05855 -0.00044 -0.00023 -0.00121 -0.00145 2.05710 R6 2.63821 0.00385 -0.00133 0.00527 0.00342 2.64163 R7 2.83565 -0.00747 0.00634 -0.00678 0.00072 2.83637 R8 2.66222 -0.00119 -0.00075 -0.00403 -0.00519 2.65702 R9 2.83337 0.00016 -0.00152 0.00139 -0.00131 2.83206 R10 2.63448 -0.00186 0.00149 -0.00041 0.00132 2.63580 R11 2.06126 -0.00065 -0.00008 -0.00152 -0.00160 2.05967 R12 2.05595 0.00005 -0.00026 -0.00032 -0.00058 2.05537 R13 2.12368 -0.00664 0.00130 -0.00946 -0.00816 2.11552 R14 3.43949 0.00112 -0.01139 -0.00083 -0.01040 3.42909 R15 2.10563 -0.00340 0.00236 -0.00321 -0.00085 2.10478 R16 2.10501 -0.00112 -0.00188 -0.00286 -0.00474 2.10027 R17 2.70088 -0.00224 0.00175 0.00151 0.00124 2.70212 R18 2.10136 -0.00183 -0.00104 -0.00384 -0.00488 2.09648 R19 3.16223 0.00521 0.00518 0.00819 0.01303 3.17526 R20 2.75232 0.00854 -0.00200 0.00557 0.00356 2.75589 A1 2.09183 0.00098 0.00038 0.00217 0.00283 2.09466 A2 2.10031 -0.00084 -0.00046 -0.00256 -0.00316 2.09715 A3 2.09104 -0.00014 0.00008 0.00040 0.00034 2.09138 A4 2.10368 -0.00004 -0.00174 -0.00163 -0.00397 2.09971 A5 2.09084 -0.00030 -0.00033 -0.00111 -0.00113 2.08970 A6 2.08862 0.00034 0.00207 0.00275 0.00512 2.09375 A7 2.08664 -0.00127 0.00139 -0.00077 0.00062 2.08727 A8 2.05992 0.00088 0.00258 0.00397 0.00917 2.06909 A9 2.13550 0.00039 -0.00402 -0.00312 -0.00975 2.12575 A10 2.08882 -0.00025 0.00115 0.00148 0.00377 2.09259 A11 2.14043 -0.00311 -0.00877 -0.01642 -0.03040 2.11003 A12 2.05391 0.00336 0.00761 0.01502 0.02663 2.08054 A13 2.10436 -0.00011 -0.00165 -0.00173 -0.00436 2.10001 A14 2.09055 -0.00007 0.00140 0.00042 0.00230 2.09286 A15 2.08827 0.00018 0.00025 0.00131 0.00205 2.09032 A16 2.08950 0.00071 0.00029 0.00124 0.00163 2.09114 A17 2.09235 -0.00010 0.00004 0.00042 0.00041 2.09275 A18 2.10134 -0.00061 -0.00033 -0.00166 -0.00204 2.09930 A19 1.88744 0.00125 -0.00521 0.00033 -0.00471 1.88272 A20 1.98300 0.00457 -0.00767 0.00946 0.00012 1.98312 A21 1.92103 -0.00037 -0.00553 0.00231 -0.00238 1.91864 A22 1.95355 -0.00407 0.01598 -0.00569 0.01070 1.96425 A23 1.84749 -0.00003 0.00072 -0.00558 -0.00528 1.84221 A24 1.86660 -0.00169 0.00257 -0.00181 0.00107 1.86767 A25 1.97546 -0.00165 0.01025 -0.00054 0.01185 1.98731 A26 1.94993 0.00270 -0.02362 -0.01155 -0.04337 1.90656 A27 1.95834 -0.00045 0.00486 0.00368 0.00988 1.96823 A28 1.77044 0.00009 -0.00054 0.00690 0.01036 1.78080 A29 1.88772 0.00108 -0.00222 0.00151 -0.00158 1.88614 A30 1.91209 -0.00178 0.01153 0.00048 0.01368 1.92577 A31 1.82996 -0.00384 -0.00540 -0.01757 -0.02786 1.80209 A32 1.88141 -0.00691 0.00899 -0.02356 -0.01493 1.86648 A33 1.80901 0.00747 -0.00567 0.03542 0.03138 1.84038 A34 2.13139 0.00001 -0.01561 -0.01114 -0.03726 2.09413 D1 0.00341 -0.00009 0.00024 -0.00108 -0.00097 0.00245 D2 -3.12851 -0.00012 -0.00029 -0.00292 -0.00349 -3.13199 D3 -3.14153 -0.00004 0.00089 0.00013 0.00106 -3.14047 D4 0.00974 -0.00007 0.00037 -0.00171 -0.00146 0.00828 D5 -0.02881 0.00016 -0.00200 0.00607 0.00422 -0.02459 D6 3.11442 0.00019 -0.00207 0.00626 0.00434 3.11876 D7 3.11612 0.00011 -0.00264 0.00488 0.00220 3.11832 D8 -0.02384 0.00014 -0.00272 0.00506 0.00233 -0.02152 D9 0.04137 -0.00025 0.00263 -0.00983 -0.00738 0.03399 D10 -3.05052 -0.00044 0.00385 -0.01136 -0.00806 -3.05857 D11 -3.10989 -0.00022 0.00314 -0.00801 -0.00489 -3.11478 D12 0.08142 -0.00041 0.00436 -0.00954 -0.00557 0.07585 D13 -0.06024 0.00043 -0.00374 0.01540 0.01211 -0.04813 D14 3.08818 0.00015 -0.00224 0.00153 -0.00051 3.08767 D15 3.02940 0.00064 -0.00483 0.01722 0.01339 3.04279 D16 -0.10536 0.00036 -0.00333 0.00335 0.00076 -0.10461 D17 1.48091 0.00059 0.02489 0.01751 0.04292 1.52383 D18 -2.62227 -0.00053 0.03631 0.01704 0.05330 -2.56897 D19 -0.52967 0.00012 0.03012 0.02273 0.05305 -0.47662 D20 -1.60949 0.00044 0.02599 0.01585 0.04189 -1.56760 D21 0.57052 -0.00067 0.03742 0.01538 0.05228 0.62279 D22 2.66312 -0.00002 0.03122 0.02107 0.05203 2.71514 D23 0.03525 -0.00029 0.00193 -0.01048 -0.00900 0.02624 D24 -3.10652 -0.00037 0.00204 -0.01315 -0.01140 -3.11792 D25 -3.11284 -0.00004 0.00049 0.00259 0.00319 -3.10965 D26 0.02858 -0.00013 0.00060 -0.00007 0.00080 0.02938 D27 -2.63237 -0.00079 -0.05663 -0.04212 -0.09682 -2.72919 D28 -0.64691 0.00003 -0.06580 -0.04124 -0.10452 -0.75143 D29 1.50838 -0.00062 -0.06470 -0.04656 -0.11176 1.39663 D30 0.51592 -0.00105 -0.05515 -0.05569 -0.10928 0.40664 D31 2.50138 -0.00024 -0.06432 -0.05481 -0.11698 2.38440 D32 -1.62651 -0.00088 -0.06322 -0.06012 -0.12422 -1.75073 D33 0.00959 -0.00001 0.00093 -0.00037 0.00072 0.01030 D34 -3.13364 -0.00005 0.00100 -0.00056 0.00059 -3.13305 D35 -3.13183 0.00007 0.00082 0.00229 0.00311 -3.12873 D36 0.00812 0.00003 0.00089 0.00210 0.00298 0.01110 D37 -0.30665 0.00070 -0.00333 0.00764 0.00502 -0.30163 D38 -2.22595 -0.00326 0.00168 -0.01507 -0.01236 -2.23831 D39 1.83744 0.00266 -0.00339 0.01085 0.00721 1.84465 D40 -0.08186 -0.00129 0.00161 -0.01187 -0.01016 -0.09203 D41 -2.42985 -0.00053 0.00681 0.00006 0.00719 -2.42265 D42 1.93404 -0.00448 0.01181 -0.02265 -0.01018 1.92385 D43 0.89010 0.00067 0.10358 0.07211 0.17343 1.06352 D44 2.99958 0.00006 0.10369 0.07004 0.17285 -3.11076 D45 -1.29113 0.00064 0.10523 0.07524 0.18154 -1.10959 D46 -0.41109 -0.00055 -0.06693 -0.05039 -0.11423 -0.52532 D47 1.56009 -0.00668 -0.06135 -0.06908 -0.12951 1.43059 Item Value Threshold Converged? Maximum Force 0.008545 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.235746 0.001800 NO RMS Displacement 0.051750 0.001200 NO Predicted change in Energy=-1.407625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.677723 -1.074940 0.153821 2 6 0 -4.283225 -1.097612 0.111174 3 6 0 -3.556853 0.101718 -0.009892 4 6 0 -4.239089 1.321282 -0.046198 5 6 0 -5.644775 1.338995 -0.020325 6 6 0 -6.362428 0.146625 0.072985 7 1 0 -1.835743 -0.083098 -1.251274 8 1 0 -6.236683 -2.003200 0.248484 9 1 0 -3.756857 -2.048928 0.165236 10 6 0 -2.065506 0.025003 -0.160967 11 6 0 -3.492355 2.619312 -0.105231 12 1 0 -6.177386 2.288577 -0.070955 13 1 0 -7.449928 0.160549 0.084946 14 1 0 -4.069925 3.488151 0.277876 15 16 0 -1.184874 1.416682 0.600921 16 8 0 -2.389644 2.570245 0.803744 17 8 0 -0.292044 1.962029 -0.415074 18 1 0 -3.138661 2.865107 -1.127619 19 1 0 -1.682646 -0.904575 0.318473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395334 0.000000 3 C 2.430929 1.407362 0.000000 4 C 2.802063 2.424409 1.397891 0.000000 5 C 2.420433 2.794309 2.427010 1.406036 0.000000 6 C 1.402704 2.423359 2.807158 2.429525 1.394804 7 H 4.209378 2.979207 2.130119 3.033243 4.248095 8 H 1.087688 2.157531 3.417445 3.889653 3.404832 9 H 2.153720 1.088572 2.167014 3.411094 3.882871 10 C 3.789074 2.500521 1.500942 2.533372 3.815432 11 C 4.300051 3.806288 2.520224 1.498659 2.505860 12 H 3.407848 3.884236 3.413688 2.166395 1.089928 13 H 2.161454 3.407589 3.894674 3.416722 2.158331 14 H 4.839649 4.593746 3.437146 2.197490 2.681035 15 S 5.156915 4.020113 2.780019 3.123474 4.503632 16 O 4.951892 4.185508 2.849211 2.388044 3.576443 17 O 6.209055 5.056468 3.779405 4.015692 5.403307 18 H 4.859310 4.306713 3.010069 2.182615 3.136196 19 H 4.002097 2.615961 2.152465 3.409226 4.565836 6 7 8 9 10 6 C 0.000000 7 H 4.722004 0.000000 8 H 2.160640 5.030342 0.000000 9 H 3.408514 3.092195 2.481644 0.000000 10 C 4.305005 1.119485 4.656176 2.695972 0.000000 11 C 3.792527 3.370578 5.387399 4.683543 2.961325 12 H 2.154742 5.086046 4.304057 4.972795 4.694617 13 H 1.087654 5.776151 2.486065 4.304301 5.391739 14 H 4.057505 4.481482 5.903443 5.547066 4.025378 15 S 5.357129 2.470546 6.110694 4.337669 1.814596 16 O 4.710727 3.401490 6.002035 4.859395 2.741166 17 O 6.354798 2.695325 7.176495 5.331928 2.638524 18 H 4.384549 3.225647 5.932269 5.118728 3.186263 19 H 4.802672 1.778305 4.685204 2.373895 1.113804 11 12 13 14 15 11 C 0.000000 12 H 2.705541 0.000000 13 H 4.663053 2.484385 0.000000 14 H 1.111412 2.449909 4.747060 0.000000 15 S 2.696189 5.112416 6.410538 3.566351 0.000000 16 O 1.429900 3.897617 5.650644 1.985555 1.680273 17 O 3.281770 5.904430 7.398016 4.132990 1.458353 18 H 1.109411 3.268451 5.231823 1.797457 2.983801 19 H 3.984012 5.527256 5.869461 4.999679 2.390772 16 17 18 19 16 O 0.000000 17 O 2.501074 0.000000 18 H 2.092399 3.070260 0.000000 19 H 3.579066 3.269447 4.292047 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 -3.014452 -0.908289 0.126186 2 6 0 -1.741539 -1.475998 0.060176 3 6 0 -0.607720 -0.659547 -0.108724 4 6 0 -0.759593 0.728752 -0.169212 5 6 0 -2.045198 1.295937 -0.119627 6 6 0 -3.169036 0.481910 0.021178 7 1 0 0.869422 -1.528740 -1.373620 8 1 0 -3.889002 -1.541457 0.257816 9 1 0 -1.627708 -2.556137 0.133186 10 6 0 0.730194 -1.317102 -0.283174 11 6 0 0.433247 1.629295 -0.279378 12 1 0 -2.165356 2.376995 -0.189048 13 1 0 -4.163770 0.920747 0.051482 14 1 0 0.252052 2.662521 0.087842 15 16 0 2.105340 -0.366093 0.422029 16 8 0 1.453486 1.170952 0.611491 17 8 0 3.112093 -0.234690 -0.624860 18 1 0 0.826708 1.696083 -1.314520 19 1 0 0.732159 -2.312382 0.216799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4278361 0.6897008 0.5666051 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 341.1422277541 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001332 0.001300 -0.001208 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) = -0.772205867266E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402306 0.001861742 0.000094943 2 6 -0.002707573 -0.000505782 0.000420471 3 6 0.010609552 -0.005184250 -0.001368010 4 6 -0.007426295 0.004476322 -0.002657842 5 6 -0.000264404 -0.001586188 0.001063992 6 6 0.001609366 -0.000404393 -0.000159042 7 1 0.001931901 0.002479255 0.004658408 8 1 -0.000105621 -0.000584871 -0.000185730 9 1 -0.000148901 0.000106551 -0.000243064 10 6 -0.012927887 -0.006522441 -0.002013265 11 6 0.003265912 0.002507315 0.000380568 12 1 0.000331201 -0.000182446 0.000205980 13 1 -0.000288836 0.000195217 0.000194701 14 1 -0.000911916 -0.001203327 -0.000282911 15 16 0.001613945 0.005580270 0.005838784 16 8 -0.003392669 0.000136185 0.001958167 17 8 0.005211181 -0.002268970 -0.006552126 18 1 0.001007007 -0.001295520 0.001101065 19 1 0.001191731 0.002395330 -0.002455090 ------------------------------------------------------------------- Cartesian Forces: Max 0.012927887 RMS 0.003465053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006906592 RMS 0.001864438 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.70D-03 DEPred=-1.41D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.8038D+00 1.4101D+00 Trust test= 1.21D+00 RLast= 4.70D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.01785 0.01897 0.01955 0.02019 Eigenvalues --- 0.02052 0.02122 0.02154 0.02204 0.02293 Eigenvalues --- 0.04567 0.05129 0.05776 0.07392 0.07800 Eigenvalues --- 0.08449 0.10459 0.11740 0.12120 0.12642 Eigenvalues --- 0.13630 0.16000 0.16001 0.16009 0.16043 Eigenvalues --- 0.19761 0.21422 0.21999 0.22663 0.23904 Eigenvalues --- 0.24608 0.33651 0.33671 0.33685 0.33743 Eigenvalues --- 0.36359 0.37167 0.37230 0.37393 0.38934 Eigenvalues --- 0.39364 0.39830 0.40378 0.42455 0.43760 Eigenvalues --- 0.45281 0.48350 0.48470 0.52862 0.58121 Eigenvalues --- 1.08738 RFO step: Lambda=-1.90391985D-03 EMin= 4.38612102D-03 Quartic linear search produced a step of 0.53646. Iteration 1 RMS(Cart)= 0.02636338 RMS(Int)= 0.00084788 Iteration 2 RMS(Cart)= 0.00062436 RMS(Int)= 0.00055286 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00055286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63680 -0.00168 0.00063 -0.00278 -0.00204 2.63476 R2 2.65073 -0.00094 -0.00139 -0.00380 -0.00502 2.64570 R3 2.05543 0.00054 -0.00022 0.00200 0.00179 2.05722 R4 2.65953 0.00060 -0.00173 0.00106 -0.00073 2.65880 R5 2.05710 -0.00018 -0.00078 -0.00059 -0.00137 2.05573 R6 2.64163 0.00473 0.00184 0.01280 0.01444 2.65607 R7 2.83637 -0.00635 0.00039 -0.02179 -0.02108 2.81529 R8 2.65702 -0.00099 -0.00279 -0.00387 -0.00676 2.65026 R9 2.83206 0.00174 -0.00071 0.00611 0.00502 2.83708 R10 2.63580 -0.00104 0.00071 -0.00132 -0.00055 2.63525 R11 2.05967 -0.00033 -0.00086 -0.00109 -0.00194 2.05772 R12 2.05537 0.00029 -0.00031 0.00100 0.00068 2.05605 R13 2.11552 -0.00438 -0.00438 -0.01312 -0.01750 2.09802 R14 3.42909 0.00464 -0.00558 0.02208 0.01699 3.44608 R15 2.10478 -0.00265 -0.00045 -0.00899 -0.00945 2.09534 R16 2.10027 -0.00056 -0.00255 -0.00112 -0.00366 2.09660 R17 2.70212 0.00000 0.00067 0.00037 0.00057 2.70269 R18 2.09648 -0.00098 -0.00262 -0.00255 -0.00517 2.09132 R19 3.17526 0.00244 0.00699 0.00528 0.01221 3.18746 R20 2.75589 0.00691 0.00191 0.01063 0.01254 2.76843 A1 2.09466 0.00079 0.00152 0.00158 0.00314 2.09780 A2 2.09715 -0.00061 -0.00170 -0.00230 -0.00402 2.09313 A3 2.09138 -0.00018 0.00018 0.00072 0.00088 2.09225 A4 2.09971 0.00011 -0.00213 0.00174 -0.00058 2.09914 A5 2.08970 -0.00012 -0.00061 -0.00073 -0.00124 2.08846 A6 2.09375 0.00001 0.00275 -0.00102 0.00182 2.09557 A7 2.08727 -0.00123 0.00033 -0.00413 -0.00387 2.08340 A8 2.06909 0.00136 0.00492 0.00234 0.00789 2.07698 A9 2.12575 -0.00012 -0.00523 0.00204 -0.00376 2.12199 A10 2.09259 -0.00033 0.00202 -0.00072 0.00150 2.09409 A11 2.11003 -0.00212 -0.01631 -0.00309 -0.02086 2.08917 A12 2.08054 0.00245 0.01429 0.00373 0.01900 2.09955 A13 2.10001 0.00005 -0.00234 0.00159 -0.00104 2.09897 A14 2.09286 -0.00022 0.00124 -0.00236 -0.00098 2.09187 A15 2.09032 0.00017 0.00110 0.00077 0.00202 2.09234 A16 2.09114 0.00062 0.00088 0.00073 0.00160 2.09273 A17 2.09275 -0.00013 0.00022 0.00106 0.00128 2.09403 A18 2.09930 -0.00049 -0.00109 -0.00179 -0.00288 2.09642 A19 1.88272 0.00170 -0.00253 0.01521 0.01303 1.89576 A20 1.98312 0.00344 0.00006 0.02372 0.02340 2.00652 A21 1.91864 0.00032 -0.00128 0.01705 0.01566 1.93431 A22 1.96425 -0.00452 0.00574 -0.04544 -0.03991 1.92434 A23 1.84221 -0.00006 -0.00283 -0.00640 -0.00972 1.83249 A24 1.86767 -0.00110 0.00057 -0.00545 -0.00510 1.86257 A25 1.98731 -0.00150 0.00636 -0.01891 -0.01201 1.97530 A26 1.90656 0.00297 -0.02327 0.02910 0.00346 1.91002 A27 1.96823 -0.00095 0.00530 -0.00575 0.00000 1.96823 A28 1.78080 0.00005 0.00556 0.00729 0.01404 1.79483 A29 1.88614 0.00116 -0.00085 0.00635 0.00525 1.89139 A30 1.92577 -0.00172 0.00734 -0.01764 -0.00986 1.91591 A31 1.80209 -0.00189 -0.01495 -0.00700 -0.02330 1.77879 A32 1.86648 -0.00532 -0.00801 -0.04527 -0.05302 1.81346 A33 1.84038 0.00475 0.01683 0.03870 0.05519 1.89557 A34 2.09413 -0.00073 -0.01999 0.01001 -0.01299 2.08114 D1 0.00245 -0.00009 -0.00052 -0.00266 -0.00324 -0.00079 D2 -3.13199 -0.00004 -0.00187 -0.00123 -0.00312 -3.13511 D3 -3.14047 -0.00010 0.00057 -0.00396 -0.00340 3.13932 D4 0.00828 -0.00004 -0.00078 -0.00253 -0.00328 0.00500 D5 -0.02459 0.00009 0.00226 0.00841 0.01069 -0.01390 D6 3.11876 0.00017 0.00233 0.00980 0.01224 3.13100 D7 3.11832 0.00010 0.00118 0.00971 0.01086 3.12917 D8 -0.02152 0.00018 0.00125 0.01110 0.01240 -0.00912 D9 0.03399 -0.00013 -0.00396 -0.01167 -0.01552 0.01847 D10 -3.05857 -0.00026 -0.00432 -0.01744 -0.02180 -3.08038 D11 -3.11478 -0.00019 -0.00262 -0.01310 -0.01565 -3.13042 D12 0.07585 -0.00032 -0.00299 -0.01888 -0.02193 0.05392 D13 -0.04813 0.00028 0.00650 0.02002 0.02656 -0.02156 D14 3.08767 -0.00008 -0.00028 0.00288 0.00277 3.09044 D15 3.04279 0.00045 0.00718 0.02599 0.03335 3.07614 D16 -0.10461 0.00010 0.00041 0.00885 0.00956 -0.09504 D17 1.52383 0.00102 0.02302 0.00476 0.02773 1.55156 D18 -2.56897 -0.00112 0.02859 -0.02591 0.00234 -2.56663 D19 -0.47662 0.00000 0.02846 -0.00486 0.02365 -0.45297 D20 -1.56760 0.00092 0.02247 -0.00097 0.02130 -1.54630 D21 0.62279 -0.00123 0.02804 -0.03163 -0.00409 0.61870 D22 2.71514 -0.00010 0.02791 -0.01058 0.01721 2.73236 D23 0.02624 -0.00022 -0.00483 -0.01418 -0.01917 0.00707 D24 -3.11792 -0.00029 -0.00612 -0.01488 -0.02119 -3.13911 D25 -3.10965 0.00015 0.00171 0.00269 0.00490 -3.10475 D26 0.02938 0.00007 0.00043 0.00199 0.00288 0.03226 D27 -2.72919 -0.00076 -0.05194 0.01130 -0.03999 -2.76919 D28 -0.75143 0.00032 -0.05607 0.02790 -0.02741 -0.77885 D29 1.39663 -0.00038 -0.05995 0.02245 -0.03756 1.35906 D30 0.40664 -0.00112 -0.05862 -0.00574 -0.06392 0.34272 D31 2.38440 -0.00004 -0.06276 0.01086 -0.05134 2.33306 D32 -1.75073 -0.00074 -0.06664 0.00541 -0.06149 -1.81222 D33 0.01030 0.00002 0.00038 -0.00009 0.00043 0.01074 D34 -3.13305 -0.00005 0.00032 -0.00149 -0.00111 -3.13416 D35 -3.12873 0.00010 0.00167 0.00061 0.00246 -3.12627 D36 0.01110 0.00003 0.00160 -0.00078 0.00092 0.01202 D37 -0.30163 0.00076 0.00269 0.01341 0.01635 -0.28528 D38 -2.23831 -0.00176 -0.00663 -0.00987 -0.01646 -2.25476 D39 1.84465 0.00214 0.00387 0.01634 0.01990 1.86455 D40 -0.09203 -0.00038 -0.00545 -0.00694 -0.01291 -0.10494 D41 -2.42265 -0.00103 0.00386 -0.01910 -0.01500 -2.43765 D42 1.92385 -0.00355 -0.00546 -0.04238 -0.04780 1.87605 D43 1.06352 -0.00040 0.09304 -0.04227 0.05039 1.11392 D44 -3.11076 -0.00075 0.09272 -0.04690 0.04567 -3.06508 D45 -1.10959 -0.00008 0.09739 -0.04311 0.05469 -1.05491 D46 -0.52532 0.00022 -0.06128 0.02384 -0.03578 -0.56110 D47 1.43059 -0.00464 -0.06948 -0.01455 -0.08439 1.34620 Item Value Threshold Converged? Maximum Force 0.006907 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.111421 0.001800 NO RMS Displacement 0.026387 0.001200 NO Predicted change in Energy=-1.306481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.677885 -1.075198 0.147950 2 6 0 -4.284676 -1.096922 0.098461 3 6 0 -3.560239 0.103753 -0.016238 4 6 0 -4.253384 1.325777 -0.057835 5 6 0 -5.655011 1.338445 -0.011296 6 6 0 -6.365820 0.142536 0.084740 7 1 0 -1.818781 -0.035186 -1.222985 8 1 0 -6.232879 -2.007718 0.234604 9 1 0 -3.759231 -2.048454 0.142151 10 6 0 -2.077366 0.043058 -0.146134 11 6 0 -3.485789 2.614825 -0.113535 12 1 0 -6.189988 2.286232 -0.045999 13 1 0 -7.453383 0.154702 0.113699 14 1 0 -4.076041 3.489654 0.228827 15 16 0 -1.180126 1.434002 0.619185 16 8 0 -2.410080 2.569223 0.827875 17 8 0 -0.286249 1.903068 -0.442493 18 1 0 -3.090359 2.834592 -1.123520 19 1 0 -1.679058 -0.884465 0.312666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394257 0.000000 3 C 2.429261 1.406977 0.000000 4 C 2.799328 2.427937 1.405534 0.000000 5 C 2.419000 2.796584 2.431576 1.402457 0.000000 6 C 1.400045 2.422314 2.807666 2.425444 1.394515 7 H 4.225372 2.992347 2.123257 3.022762 4.251085 8 H 1.088633 2.154897 3.415295 3.887945 3.404587 9 H 2.151393 1.087848 2.167182 3.416082 3.884406 10 C 3.781629 2.496316 1.489787 2.527492 3.807329 11 C 4.299992 3.802661 2.514060 1.501316 2.518953 12 H 3.405742 3.885462 3.417555 2.161724 1.088900 13 H 2.160144 3.406978 3.895645 3.411867 2.156621 14 H 4.838421 4.593168 3.433720 2.189974 2.679273 15 S 5.171845 4.039177 2.799689 3.148806 4.520092 16 O 4.941928 4.181718 2.848497 2.393409 3.570518 17 O 6.187764 5.027920 3.760085 4.027330 5.415565 18 H 4.857816 4.286774 2.984014 2.182849 3.170637 19 H 4.006760 2.623026 2.150255 3.413151 4.566672 6 7 8 9 10 6 C 0.000000 7 H 4.734691 0.000000 8 H 2.159566 5.049724 0.000000 9 H 3.405589 3.111622 2.475710 0.000000 10 C 4.295816 1.110224 4.649616 2.699296 0.000000 11 C 3.800804 3.321500 5.388471 4.678281 2.932354 12 H 2.154865 5.087409 4.303323 4.973276 4.685671 13 H 1.088016 5.794094 2.486022 4.301332 5.383450 14 H 4.057961 4.430291 5.905344 5.547838 4.001789 15 S 5.370748 2.441308 6.125655 4.359683 1.823589 16 O 4.699887 3.367285 5.992842 4.859358 2.727801 17 O 6.351271 2.591264 7.149484 5.293197 2.599147 18 H 4.408594 3.140451 5.930253 5.088560 3.126355 19 H 4.803377 1.760404 4.690957 2.389784 1.108804 11 12 13 14 15 11 C 0.000000 12 H 2.724927 0.000000 13 H 4.673932 2.482960 0.000000 14 H 1.109474 2.447964 4.747799 0.000000 15 S 2.692081 5.125181 6.422295 3.572730 0.000000 16 O 1.430203 3.889915 5.636919 1.995364 1.686732 17 O 3.294218 5.929431 7.398239 4.162985 1.464991 18 H 1.106676 3.327078 5.267684 1.797086 2.940691 19 H 3.961182 5.525437 5.870459 4.988534 2.391270 16 17 18 19 16 O 0.000000 17 O 2.562861 0.000000 18 H 2.083541 3.032255 0.000000 19 H 3.567603 3.206325 4.229159 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 -3.008391 -0.920406 0.125818 2 6 0 -1.734186 -1.482093 0.056110 3 6 0 -0.604933 -0.659966 -0.112645 4 6 0 -0.771834 0.733603 -0.187713 5 6 0 -2.057386 1.290132 -0.120499 6 6 0 -3.172755 0.466599 0.029230 7 1 0 0.912596 -1.496318 -1.339772 8 1 0 -3.878459 -1.561955 0.254341 9 1 0 -1.617068 -2.561353 0.126070 10 6 0 0.734580 -1.294528 -0.262651 11 6 0 0.433049 1.622025 -0.301344 12 1 0 -2.184488 2.369883 -0.181200 13 1 0 -4.169546 0.900383 0.074153 14 1 0 0.237269 2.666295 0.018192 15 16 0 2.121271 -0.340080 0.438486 16 8 0 1.433014 1.188538 0.624745 17 8 0 3.097074 -0.283585 -0.652759 18 1 0 0.854410 1.643556 -1.324440 19 1 0 0.755391 -2.291024 0.223159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4197839 0.6881944 0.5668152 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 341.1513140984 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004097 -0.000055 -0.001579 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786227608750E-01 A.U. after 17 cycles NFock= 16 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 -0.000284429 -0.000032938 0.000093905 2 6 -0.000384827 0.000517064 0.000249048 3 6 0.002089499 -0.001007949 -0.000354416 4 6 -0.000215980 0.000247536 -0.000321189 5 6 0.000631749 0.000197958 0.000436474 6 6 -0.000366627 -0.000342884 -0.000165485 7 1 0.001796135 0.001171783 -0.001221155 8 1 -0.000182440 -0.000293169 -0.000050209 9 1 0.000254706 -0.000135512 -0.000064060 10 6 -0.005736022 -0.004989898 0.001278548 11 6 0.000201527 0.001091519 -0.000242039 12 1 -0.000181012 0.000264755 -0.000046120 13 1 -0.000274874 0.000059448 0.000096426 14 1 -0.000071467 -0.000118684 0.000432458 15 16 -0.001205228 0.005609852 0.000733371 16 8 0.001652992 -0.001320996 0.000861543 17 8 0.000986806 -0.000158845 -0.000474289 18 1 0.000402098 -0.000663588 -0.000555817 19 1 0.000887394 -0.000095455 -0.000686995 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736022 RMS 0.001430890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003956111 RMS 0.000678224 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.40D-03 DEPred=-1.31D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.8038D+00 6.9224D-01 Trust test= 1.07D+00 RLast= 2.31D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.01782 0.01908 0.01951 0.02018 Eigenvalues --- 0.02052 0.02122 0.02153 0.02203 0.02293 Eigenvalues --- 0.04521 0.05234 0.05484 0.07109 0.07879 Eigenvalues --- 0.08341 0.09515 0.11848 0.12119 0.12646 Eigenvalues --- 0.14446 0.16000 0.16005 0.16008 0.16037 Eigenvalues --- 0.19192 0.21709 0.22000 0.22632 0.23867 Eigenvalues --- 0.24681 0.33651 0.33667 0.33686 0.33737 Eigenvalues --- 0.36353 0.37223 0.37250 0.37817 0.38705 Eigenvalues --- 0.39291 0.39766 0.40547 0.42298 0.43980 Eigenvalues --- 0.45272 0.48334 0.48485 0.52898 0.57774 Eigenvalues --- 1.09731 RFO step: Lambda=-1.84893535D-04 EMin= 4.69008325D-03 Quartic linear search produced a step of 0.17083. Iteration 1 RMS(Cart)= 0.00992209 RMS(Int)= 0.00010728 Iteration 2 RMS(Cart)= 0.00009972 RMS(Int)= 0.00004332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 0.00059 -0.00035 0.00163 0.00129 2.63605 R2 2.64570 0.00019 -0.00086 0.00045 -0.00040 2.64530 R3 2.05722 0.00034 0.00031 0.00090 0.00120 2.05842 R4 2.65880 0.00022 -0.00012 0.00009 -0.00003 2.65877 R5 2.05573 0.00024 -0.00023 0.00075 0.00051 2.05625 R6 2.65607 0.00094 0.00247 0.00109 0.00356 2.65963 R7 2.81529 -0.00121 -0.00360 -0.00188 -0.00545 2.80984 R8 2.65026 0.00007 -0.00116 -0.00005 -0.00121 2.64905 R9 2.83708 0.00070 0.00086 0.00046 0.00130 2.83837 R10 2.63525 0.00062 -0.00009 0.00152 0.00142 2.63668 R11 2.05772 0.00032 -0.00033 0.00108 0.00075 2.05847 R12 2.05605 0.00028 0.00012 0.00075 0.00087 2.05692 R13 2.09802 0.00152 -0.00299 0.00518 0.00219 2.10021 R14 3.44608 0.00396 0.00290 0.00537 0.00829 3.45438 R15 2.09534 0.00011 -0.00161 0.00052 -0.00109 2.09424 R16 2.09660 0.00008 -0.00063 0.00016 -0.00047 2.09614 R17 2.70269 0.00007 0.00010 -0.00105 -0.00098 2.70172 R18 2.09132 0.00052 -0.00088 0.00163 0.00074 2.09206 R19 3.18746 -0.00263 0.00209 -0.00080 0.00127 3.18873 R20 2.76843 0.00089 0.00214 0.00077 0.00292 2.77135 A1 2.09780 -0.00010 0.00054 -0.00065 -0.00011 2.09769 A2 2.09313 0.00006 -0.00069 0.00039 -0.00030 2.09283 A3 2.09225 0.00004 0.00015 0.00026 0.00041 2.09266 A4 2.09914 0.00034 -0.00010 0.00167 0.00156 2.10069 A5 2.08846 0.00000 -0.00021 0.00023 0.00002 2.08848 A6 2.09557 -0.00033 0.00031 -0.00190 -0.00159 2.09398 A7 2.08340 -0.00030 -0.00066 -0.00141 -0.00209 2.08131 A8 2.07698 0.00096 0.00135 0.00362 0.00498 2.08196 A9 2.12199 -0.00066 -0.00064 -0.00205 -0.00271 2.11928 A10 2.09409 -0.00006 0.00026 0.00025 0.00050 2.09459 A11 2.08917 0.00058 -0.00356 0.00197 -0.00167 2.08750 A12 2.09955 -0.00051 0.00325 -0.00222 0.00107 2.10061 A13 2.09897 0.00027 -0.00018 0.00106 0.00086 2.09983 A14 2.09187 -0.00011 -0.00017 -0.00010 -0.00026 2.09162 A15 2.09234 -0.00016 0.00034 -0.00095 -0.00060 2.09174 A16 2.09273 -0.00014 0.00027 -0.00093 -0.00066 2.09207 A17 2.09403 0.00012 0.00022 0.00083 0.00105 2.09508 A18 2.09642 0.00002 -0.00049 0.00010 -0.00040 2.09602 A19 1.89576 0.00144 0.00223 0.00871 0.01091 1.90667 A20 2.00652 -0.00052 0.00400 -0.00323 0.00075 2.00728 A21 1.93431 0.00079 0.00268 0.00829 0.01088 1.94519 A22 1.92434 -0.00180 -0.00682 -0.01674 -0.02359 1.90074 A23 1.83249 -0.00024 -0.00166 -0.00003 -0.00188 1.83062 A24 1.86257 0.00031 -0.00087 0.00299 0.00199 1.86456 A25 1.97530 -0.00015 -0.00205 0.00161 -0.00041 1.97490 A26 1.91002 0.00042 0.00059 -0.00450 -0.00405 1.90597 A27 1.96823 -0.00052 0.00000 -0.00271 -0.00270 1.96553 A28 1.79483 -0.00044 0.00240 -0.00293 -0.00049 1.79435 A29 1.89139 0.00057 0.00090 0.00628 0.00717 1.89856 A30 1.91591 0.00015 -0.00168 0.00237 0.00072 1.91663 A31 1.77879 0.00085 -0.00398 0.00361 -0.00044 1.77835 A32 1.81346 -0.00010 -0.00906 0.00194 -0.00705 1.80641 A33 1.89557 0.00035 0.00943 -0.00035 0.00899 1.90456 A34 2.08114 -0.00068 -0.00222 -0.00836 -0.01070 2.07044 D1 -0.00079 -0.00003 -0.00055 -0.00181 -0.00236 -0.00315 D2 -3.13511 0.00004 -0.00053 -0.00023 -0.00075 -3.13587 D3 3.13932 -0.00006 -0.00058 -0.00203 -0.00261 3.13671 D4 0.00500 0.00001 -0.00056 -0.00045 -0.00100 0.00399 D5 -0.01390 -0.00001 0.00183 -0.00007 0.00176 -0.01214 D6 3.13100 0.00004 0.00209 0.00194 0.00404 3.13503 D7 3.12917 0.00002 0.00185 0.00015 0.00201 3.13118 D8 -0.00912 0.00007 0.00212 0.00216 0.00429 -0.00483 D9 0.01847 0.00004 -0.00265 0.00123 -0.00141 0.01706 D10 -3.08038 0.00003 -0.00372 -0.00292 -0.00664 -3.08701 D11 -3.13042 -0.00002 -0.00267 -0.00035 -0.00301 -3.13344 D12 0.05392 -0.00004 -0.00375 -0.00450 -0.00824 0.04568 D13 -0.02156 -0.00002 0.00454 0.00122 0.00575 -0.01581 D14 3.09044 -0.00006 0.00047 0.00166 0.00216 3.09260 D15 3.07614 0.00004 0.00570 0.00562 0.01129 3.08743 D16 -0.09504 0.00000 0.00163 0.00606 0.00770 -0.08735 D17 1.55156 0.00087 0.00474 0.01794 0.02271 1.57427 D18 -2.56663 -0.00074 0.00040 0.00042 0.00076 -2.56587 D19 -0.45297 -0.00010 0.00404 0.00843 0.01247 -0.44050 D20 -1.54630 0.00085 0.00364 0.01368 0.01735 -1.52895 D21 0.61870 -0.00076 -0.00070 -0.00384 -0.00461 0.61409 D22 2.73236 -0.00012 0.00294 0.00417 0.00710 2.73946 D23 0.00707 -0.00002 -0.00327 -0.00309 -0.00637 0.00070 D24 -3.13911 0.00001 -0.00362 0.00051 -0.00313 3.14095 D25 -3.10475 0.00000 0.00084 -0.00360 -0.00271 -3.10746 D26 0.03226 0.00003 0.00049 0.00000 0.00054 0.03280 D27 -2.76919 -0.00003 -0.00683 -0.00812 -0.01493 -2.78412 D28 -0.77885 -0.00040 -0.00468 -0.01361 -0.01829 -0.79713 D29 1.35906 -0.00026 -0.00642 -0.01568 -0.02211 1.33696 D30 0.34272 -0.00006 -0.01092 -0.00764 -0.01854 0.32418 D31 2.33306 -0.00043 -0.00877 -0.01313 -0.02190 2.31116 D32 -1.81222 -0.00030 -0.01050 -0.01520 -0.02572 -1.83794 D33 0.01074 0.00004 0.00007 0.00253 0.00261 0.01335 D34 -3.13416 -0.00001 -0.00019 0.00052 0.00033 -3.13383 D35 -3.12627 0.00001 0.00042 -0.00107 -0.00064 -3.12690 D36 0.01202 -0.00004 0.00016 -0.00308 -0.00291 0.00911 D37 -0.28528 0.00046 0.00279 0.00433 0.00716 -0.27812 D38 -2.25476 -0.00020 -0.00281 0.00277 -0.00007 -2.25483 D39 1.86455 0.00055 0.00340 0.00016 0.00354 1.86809 D40 -0.10494 -0.00010 -0.00221 -0.00139 -0.00368 -0.10862 D41 -2.43765 -0.00045 -0.00256 -0.00646 -0.00894 -2.44659 D42 1.87605 -0.00110 -0.00817 -0.00801 -0.01616 1.85988 D43 1.11392 0.00006 0.00861 0.01219 0.02076 1.13467 D44 -3.06508 -0.00016 0.00780 0.01033 0.01812 -3.04697 D45 -1.05491 0.00033 0.00934 0.01704 0.02638 -1.02853 D46 -0.56110 -0.00031 -0.00611 -0.00939 -0.01536 -0.57646 D47 1.34620 0.00006 -0.01442 -0.00581 -0.02031 1.32589 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.041450 0.001800 NO RMS Displacement 0.009937 0.001200 NO Predicted change in Energy=-1.222333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.681633 -1.075581 0.147832 2 6 0 -4.287866 -1.098903 0.095679 3 6 0 -3.560377 0.099871 -0.019365 4 6 0 -4.253835 1.323906 -0.060328 5 6 0 -5.654519 1.338380 -0.005897 6 6 0 -6.367911 0.143102 0.089788 7 1 0 -1.804150 -0.013252 -1.218629 8 1 0 -6.237695 -2.008405 0.232341 9 1 0 -3.763363 -2.051411 0.136074 10 6 0 -2.079745 0.043132 -0.143436 11 6 0 -3.483127 2.611756 -0.119166 12 1 0 -6.188391 2.287362 -0.037198 13 1 0 -7.455731 0.158052 0.124520 14 1 0 -4.075578 3.489991 0.209606 15 16 0 -1.185784 1.440426 0.624615 16 8 0 -2.422007 2.568938 0.838016 17 8 0 -0.292006 1.902856 -0.442176 18 1 0 -3.071859 2.816149 -1.126482 19 1 0 -1.670766 -0.884447 0.304331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394938 0.000000 3 C 2.430919 1.406959 0.000000 4 C 2.799907 2.428065 1.407417 0.000000 5 C 2.419003 2.796141 2.433005 1.401816 0.000000 6 C 1.399834 2.422643 2.809988 2.426140 1.395269 7 H 4.246249 3.012455 2.129639 3.021689 4.257107 8 H 1.089269 2.155854 3.417048 3.889172 3.405558 9 H 2.152241 1.088120 2.166421 3.416416 3.884238 10 C 3.782850 2.497442 1.486904 2.524669 3.804680 11 C 4.301300 3.802993 2.515054 1.502002 2.519774 12 H 3.405941 3.885415 3.419341 2.161317 1.089297 13 H 2.160976 3.408245 3.898444 3.412554 2.157440 14 H 4.840214 4.595214 3.436680 2.190105 2.677485 15 S 5.173999 4.043621 2.801873 3.145736 4.514150 16 O 4.938020 4.181573 2.850839 2.390129 3.560280 17 O 6.186055 5.026603 3.756564 4.022074 5.409761 18 H 4.855962 4.277848 2.973638 2.181866 3.179566 19 H 4.018467 2.634148 2.155062 3.417900 4.572470 6 7 8 9 10 6 C 0.000000 7 H 4.750191 0.000000 8 H 2.160153 5.073684 0.000000 9 H 3.406127 3.134936 2.476578 0.000000 10 C 4.295667 1.111383 4.651727 2.701815 0.000000 11 C 3.802618 3.304308 5.390464 4.678548 2.927097 12 H 2.155506 5.090204 4.304498 4.973504 4.682823 13 H 1.088476 5.811519 2.487725 4.302957 5.383886 14 H 4.058425 4.412703 5.908267 5.550677 3.998602 15 S 5.368755 2.427572 6.129447 4.367552 1.827977 16 O 4.691981 3.358458 5.989857 4.862056 2.731316 17 O 6.347941 2.561431 7.148718 5.293479 2.596889 18 H 4.414573 3.101788 5.928342 5.075959 3.104882 19 H 4.813009 1.759597 4.703755 2.401890 1.108225 11 12 13 14 15 11 C 0.000000 12 H 2.725877 0.000000 13 H 4.675642 2.483196 0.000000 14 H 1.109227 2.443605 4.747050 0.000000 15 S 2.683842 5.116774 6.419253 3.567052 0.000000 16 O 1.429687 3.876975 5.626706 1.994375 1.687403 17 O 3.284833 5.922771 7.394893 4.154423 1.466535 18 H 1.107070 3.343490 5.277198 1.801844 2.918259 19 H 3.960737 5.530457 5.880897 4.992775 2.396419 16 17 18 19 16 O 0.000000 17 O 2.572832 0.000000 18 H 2.083907 3.004989 0.000000 19 H 3.574221 3.198017 4.207695 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 -3.010668 -0.917001 0.126198 2 6 0 -1.737334 -1.482130 0.054781 3 6 0 -0.605046 -0.664641 -0.116006 4 6 0 -0.769758 0.730974 -0.193145 5 6 0 -2.052835 1.290713 -0.119019 6 6 0 -3.171325 0.470395 0.032089 7 1 0 0.935140 -1.486923 -1.335451 8 1 0 -3.882657 -1.557177 0.253941 9 1 0 -1.622854 -2.562025 0.123539 10 6 0 0.733313 -1.296427 -0.259277 11 6 0 0.438499 1.615312 -0.311764 12 1 0 -2.177061 2.371271 -0.178422 13 1 0 -4.166578 0.908304 0.081984 14 1 0 0.242943 2.664021 -0.007868 15 16 0 2.120775 -0.335124 0.442395 16 8 0 1.426147 1.191078 0.630881 17 8 0 3.093687 -0.288110 -0.653943 18 1 0 0.868443 1.614146 -1.331936 19 1 0 0.762480 -2.296544 0.217251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187349 0.6885026 0.5674091 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 341.1740791748 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001000 0.000222 0.000263 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) = -0.787762328326E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.000111249 0.000011084 0.000022449 2 6 -0.000088015 0.000549241 0.000054333 3 6 0.000257345 -0.000352369 -0.000061176 4 6 0.000226676 -0.000518320 -0.000121201 5 6 0.000302187 0.000077690 -0.000002367 6 6 -0.000129449 -0.000193049 0.000064528 7 1 0.000537966 0.000226934 -0.001268782 8 1 0.000016777 0.000016307 -0.000027168 9 1 0.000127005 -0.000059693 0.000004452 10 6 -0.002719683 -0.003290690 0.000275700 11 6 -0.000836292 0.000640441 -0.000353277 12 1 -0.000114919 0.000089882 0.000015640 13 1 0.000023078 0.000015178 0.000014785 14 1 -0.000125269 0.000045504 0.000010481 15 16 -0.000657437 0.004800380 0.001330700 16 8 0.003200245 -0.001792087 0.000291204 17 8 -0.000171966 -0.000046429 0.000479774 18 1 0.000069101 -0.000190187 -0.000347414 19 1 0.000193899 -0.000029816 -0.000382661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800380 RMS 0.001042522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528823 RMS 0.000520670 Search for a local minimum. Step number 14 out of a maximum of 111 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 12 13 14 DE= -1.53D-04 DEPred=-1.22D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 4.8038D+00 2.6641D-01 Trust test= 1.26D+00 RLast= 8.88D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00509 0.01780 0.01888 0.01937 0.02015 Eigenvalues --- 0.02044 0.02127 0.02154 0.02202 0.02292 Eigenvalues --- 0.04106 0.05097 0.05657 0.06793 0.07832 Eigenvalues --- 0.08284 0.09212 0.11821 0.12072 0.12562 Eigenvalues --- 0.14379 0.15995 0.16001 0.16007 0.16045 Eigenvalues --- 0.19142 0.21637 0.21999 0.22608 0.23883 Eigenvalues --- 0.24504 0.33652 0.33681 0.33693 0.33722 Eigenvalues --- 0.36167 0.36920 0.37237 0.37742 0.38628 Eigenvalues --- 0.39249 0.39691 0.40719 0.42210 0.43982 Eigenvalues --- 0.44877 0.48458 0.49447 0.53519 0.56546 Eigenvalues --- 1.06119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.66286611D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33571 -0.33571 Iteration 1 RMS(Cart)= 0.00363801 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63605 0.00005 0.00043 -0.00041 0.00002 2.63607 R2 2.64530 -0.00012 -0.00013 -0.00055 -0.00069 2.64462 R3 2.05842 -0.00002 0.00040 -0.00027 0.00014 2.05856 R4 2.65877 -0.00033 -0.00001 -0.00069 -0.00070 2.65807 R5 2.05625 0.00011 0.00017 0.00030 0.00047 2.05672 R6 2.65963 -0.00003 0.00119 -0.00058 0.00062 2.66026 R7 2.80984 -0.00049 -0.00183 -0.00214 -0.00396 2.80588 R8 2.64905 -0.00003 -0.00041 0.00022 -0.00019 2.64886 R9 2.83837 0.00044 0.00044 0.00059 0.00103 2.83940 R10 2.63668 0.00014 0.00048 -0.00011 0.00037 2.63704 R11 2.05847 0.00013 0.00025 0.00031 0.00057 2.05904 R12 2.05692 -0.00002 0.00029 -0.00026 0.00004 2.05696 R13 2.10021 0.00135 0.00073 0.00310 0.00384 2.10404 R14 3.45438 0.00353 0.00278 0.00667 0.00946 3.46384 R15 2.09424 -0.00006 -0.00037 -0.00104 -0.00141 2.09284 R16 2.09614 0.00011 -0.00016 0.00048 0.00032 2.09646 R17 2.70172 0.00118 -0.00033 0.00201 0.00167 2.70339 R18 2.09206 0.00031 0.00025 0.00083 0.00108 2.09314 R19 3.18873 -0.00297 0.00043 -0.00232 -0.00190 3.18683 R20 2.77135 -0.00047 0.00098 -0.00129 -0.00031 2.77104 A1 2.09769 -0.00006 -0.00004 -0.00027 -0.00030 2.09739 A2 2.09283 0.00002 -0.00010 -0.00002 -0.00012 2.09271 A3 2.09266 0.00004 0.00014 0.00029 0.00043 2.09309 A4 2.10069 0.00015 0.00052 0.00086 0.00138 2.10207 A5 2.08848 0.00001 0.00001 0.00001 0.00001 2.08849 A6 2.09398 -0.00016 -0.00053 -0.00086 -0.00139 2.09259 A7 2.08131 -0.00001 -0.00070 -0.00041 -0.00111 2.08020 A8 2.08196 0.00026 0.00167 -0.00029 0.00139 2.08335 A9 2.11928 -0.00025 -0.00091 0.00076 -0.00016 2.11912 A10 2.09459 -0.00006 0.00017 -0.00022 -0.00005 2.09454 A11 2.08750 0.00042 -0.00056 0.00294 0.00237 2.08987 A12 2.10061 -0.00036 0.00036 -0.00273 -0.00236 2.09826 A13 2.09983 0.00006 0.00029 0.00041 0.00070 2.10053 A14 2.09162 0.00003 -0.00009 0.00035 0.00027 2.09188 A15 2.09174 -0.00009 -0.00020 -0.00077 -0.00097 2.09077 A16 2.09207 -0.00008 -0.00022 -0.00036 -0.00058 2.09149 A17 2.09508 0.00006 0.00035 0.00034 0.00069 2.09577 A18 2.09602 0.00003 -0.00013 0.00002 -0.00011 2.09591 A19 1.90667 0.00036 0.00366 0.00189 0.00551 1.91217 A20 2.00728 -0.00058 0.00025 -0.00024 0.00001 2.00729 A21 1.94519 0.00030 0.00365 0.00175 0.00539 1.95058 A22 1.90074 -0.00019 -0.00792 -0.00360 -0.01151 1.88923 A23 1.83062 -0.00015 -0.00063 -0.00062 -0.00131 1.82931 A24 1.86456 0.00028 0.00067 0.00062 0.00125 1.86581 A25 1.97490 -0.00003 -0.00014 -0.00128 -0.00141 1.97349 A26 1.90597 0.00000 -0.00136 0.00293 0.00154 1.90751 A27 1.96553 -0.00022 -0.00090 -0.00245 -0.00336 1.96218 A28 1.79435 0.00001 -0.00016 0.00042 0.00027 1.79462 A29 1.89856 0.00012 0.00241 0.00120 0.00360 1.90216 A30 1.91663 0.00016 0.00024 -0.00054 -0.00030 1.91634 A31 1.77835 0.00034 -0.00015 0.00144 0.00127 1.77963 A32 1.80641 0.00016 -0.00237 -0.00111 -0.00348 1.80293 A33 1.90456 -0.00019 0.00302 -0.00193 0.00111 1.90568 A34 2.07044 0.00008 -0.00359 0.00400 0.00038 2.07082 D1 -0.00315 0.00000 -0.00079 0.00013 -0.00066 -0.00381 D2 -3.13587 -0.00001 -0.00025 -0.00090 -0.00116 -3.13703 D3 3.13671 0.00000 -0.00088 0.00023 -0.00065 3.13606 D4 0.00399 -0.00001 -0.00034 -0.00081 -0.00115 0.00285 D5 -0.01214 0.00001 0.00059 0.00119 0.00179 -0.01035 D6 3.13503 0.00001 0.00136 0.00050 0.00186 3.13689 D7 3.13118 0.00002 0.00067 0.00110 0.00177 3.13296 D8 -0.00483 0.00001 0.00144 0.00041 0.00185 -0.00298 D9 0.01706 0.00000 -0.00047 -0.00073 -0.00121 0.01585 D10 -3.08701 -0.00002 -0.00223 -0.00272 -0.00495 -3.09196 D11 -3.13344 0.00001 -0.00101 0.00032 -0.00070 -3.13413 D12 0.04568 -0.00001 -0.00277 -0.00167 -0.00444 0.04124 D13 -0.01581 -0.00001 0.00193 0.00001 0.00195 -0.01386 D14 3.09260 -0.00002 0.00073 0.00003 0.00077 3.09337 D15 3.08743 0.00003 0.00379 0.00202 0.00581 3.09324 D16 -0.08735 0.00001 0.00258 0.00204 0.00462 -0.08272 D17 1.57427 0.00025 0.00763 0.00215 0.00981 1.58409 D18 -2.56587 -0.00013 0.00025 -0.00128 -0.00103 -2.56690 D19 -0.44050 0.00005 0.00419 0.00076 0.00494 -0.43555 D20 -1.52895 0.00023 0.00582 0.00014 0.00600 -1.52295 D21 0.61409 -0.00016 -0.00155 -0.00329 -0.00484 0.60924 D22 2.73946 0.00002 0.00238 -0.00125 0.00113 2.74059 D23 0.00070 0.00002 -0.00214 0.00132 -0.00083 -0.00013 D24 3.14095 -0.00001 -0.00105 -0.00085 -0.00190 3.13906 D25 -3.10746 0.00002 -0.00091 0.00119 0.00027 -3.10719 D26 0.03280 -0.00001 0.00018 -0.00097 -0.00080 0.03200 D27 -2.78412 -0.00008 -0.00501 0.00339 -0.00163 -2.78574 D28 -0.79713 -0.00008 -0.00614 0.00500 -0.00114 -0.79827 D29 1.33696 -0.00003 -0.00742 0.00474 -0.00269 1.33427 D30 0.32418 -0.00009 -0.00623 0.00346 -0.00276 0.32141 D31 2.31116 -0.00009 -0.00735 0.00507 -0.00228 2.30888 D32 -1.83794 -0.00005 -0.00863 0.00481 -0.00383 -1.84177 D33 0.01335 -0.00003 0.00088 -0.00192 -0.00104 0.01231 D34 -3.13383 -0.00002 0.00011 -0.00123 -0.00111 -3.13494 D35 -3.12690 0.00000 -0.00021 0.00025 0.00003 -3.12688 D36 0.00911 0.00001 -0.00098 0.00093 -0.00005 0.00906 D37 -0.27812 -0.00001 0.00240 -0.00257 -0.00015 -0.27827 D38 -2.25483 0.00002 -0.00002 -0.00062 -0.00065 -2.25548 D39 1.86809 -0.00009 0.00119 -0.00306 -0.00185 1.86624 D40 -0.10862 -0.00006 -0.00124 -0.00111 -0.00234 -0.11096 D41 -2.44659 -0.00022 -0.00300 -0.00516 -0.00814 -2.45473 D42 1.85988 -0.00019 -0.00543 -0.00322 -0.00863 1.85125 D43 1.13467 -0.00001 0.00697 -0.01240 -0.00545 1.12923 D44 -3.04697 -0.00005 0.00608 -0.01228 -0.00621 -3.05318 D45 -1.02853 0.00016 0.00886 -0.01093 -0.00208 -1.03061 D46 -0.57646 0.00006 -0.00516 0.00974 0.00460 -0.57186 D47 1.32589 0.00033 -0.00682 0.00848 0.00167 1.32756 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.016239 0.001800 NO RMS Displacement 0.003641 0.001200 NO Predicted change in Energy=-3.551449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683122 -1.075491 0.147176 2 6 0 -4.289424 -1.099460 0.093182 3 6 0 -3.560012 0.097743 -0.021508 4 6 0 -4.252819 1.322548 -0.061774 5 6 0 -5.653285 1.338006 -0.004631 6 6 0 -6.368282 0.143542 0.092092 7 1 0 -1.795557 -0.007149 -1.216066 8 1 0 -6.239491 -2.008295 0.230820 9 1 0 -3.765198 -2.052456 0.132368 10 6 0 -2.081113 0.040775 -0.140962 11 6 0 -3.484048 2.612157 -0.121301 12 1 0 -6.186897 2.287553 -0.033591 13 1 0 -7.455991 0.160198 0.129931 14 1 0 -4.079467 3.488813 0.206900 15 16 0 -1.186921 1.443789 0.628326 16 8 0 -2.421550 2.573638 0.835854 17 8 0 -0.291304 1.899306 -0.439673 18 1 0 -3.073110 2.812910 -1.130109 19 1 0 -1.668750 -0.886203 0.303090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394949 0.000000 3 C 2.431569 1.406588 0.000000 4 C 2.800003 2.427236 1.407747 0.000000 5 C 2.418450 2.794803 2.433173 1.401717 0.000000 6 C 1.399471 2.422128 2.810940 2.426709 1.395464 7 H 4.255931 3.021034 2.133371 3.023015 4.261348 8 H 1.089342 2.155849 3.417407 3.889343 3.405408 9 H 2.152467 1.088370 2.165441 3.415570 3.883153 10 C 3.782002 2.496316 1.484809 2.522998 3.802868 11 C 4.301947 3.804042 2.517540 1.502545 2.518464 12 H 3.405368 3.884370 3.419932 2.161640 1.089596 13 H 2.161086 3.408114 3.899422 3.412934 2.157565 14 H 4.838197 4.594482 3.438221 2.189736 2.673504 15 S 5.176301 4.047223 2.804583 3.144943 4.512231 16 O 4.942496 4.187142 2.856785 2.392594 3.560521 17 O 6.185912 5.026081 3.755655 4.021077 5.408804 18 H 4.854203 4.275804 2.972912 2.180420 3.177947 19 H 4.021855 2.637702 2.156475 3.418936 4.573655 6 7 8 9 10 6 C 0.000000 7 H 4.758550 0.000000 8 H 2.160146 5.083957 0.000000 9 H 3.405888 3.143413 2.476645 0.000000 10 C 4.294728 1.113412 4.650700 2.700457 0.000000 11 C 3.802421 3.303071 5.391199 4.679958 2.929269 12 H 2.155338 5.093895 4.304299 4.972710 4.681560 13 H 1.088495 5.820673 2.488456 4.303232 5.383025 14 H 4.054960 4.411670 5.906308 5.550675 4.000425 15 S 5.368863 2.424343 6.132157 4.372324 1.832985 16 O 4.694171 3.355995 5.994735 4.868370 2.735957 17 O 6.347845 2.549536 7.148414 5.292598 2.597457 18 H 4.413328 3.097138 5.926391 5.073917 3.105995 19 H 4.815651 1.759730 4.707015 2.405075 1.107481 11 12 13 14 15 11 C 0.000000 12 H 2.723683 0.000000 13 H 4.674564 2.482535 0.000000 14 H 1.109399 2.437647 4.741995 0.000000 15 S 2.683993 5.113690 6.418508 3.567429 0.000000 16 O 1.430570 3.874999 5.627487 1.995449 1.686397 17 O 3.286812 5.922301 7.394707 4.158698 1.466372 18 H 1.107640 3.342756 5.275815 1.804769 2.919640 19 H 3.964081 5.531703 5.883630 4.996156 2.401416 16 17 18 19 16 O 0.000000 17 O 2.572866 0.000000 18 H 2.084897 3.008292 0.000000 19 H 3.580649 3.195014 4.208293 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 -3.012243 -0.915477 0.126659 2 6 0 -1.739541 -1.481791 0.053144 3 6 0 -0.605810 -0.667030 -0.118046 4 6 0 -0.769053 0.729099 -0.195030 5 6 0 -2.051205 1.290306 -0.117942 6 6 0 -3.171108 0.471921 0.034979 7 1 0 0.944451 -1.485937 -1.333512 8 1 0 -3.884746 -1.555124 0.254155 9 1 0 -1.625963 -2.562083 0.121111 10 6 0 0.730673 -1.298832 -0.256954 11 6 0 0.438406 1.615237 -0.315223 12 1 0 -2.174477 2.371379 -0.175422 13 1 0 -4.165305 0.911886 0.088135 14 1 0 0.240048 2.663837 -0.012140 15 16 0 2.121290 -0.332610 0.444781 16 8 0 1.429197 1.194394 0.626985 17 8 0 3.092752 -0.293565 -0.652938 18 1 0 0.866177 1.610211 -1.336914 19 1 0 0.762860 -2.299641 0.216185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4169028 0.6883203 0.5671843 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 341.1309992217 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000626 -0.000037 0.000183 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) = -0.788219090211E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072426 -0.000178536 0.000001772 2 6 0.000067690 0.000016176 0.000072707 3 6 -0.000372869 0.000191794 0.000135234 4 6 0.000244441 -0.000209739 0.000137145 5 6 0.000072951 0.000129306 0.000039947 6 6 -0.000136961 0.000055689 -0.000004544 7 1 -0.000207438 -0.000074864 -0.000539080 8 1 0.000029435 0.000049380 0.000000615 9 1 0.000026585 -0.000047505 0.000001050 10 6 -0.000371828 -0.001665804 -0.000546613 11 6 -0.000582621 0.000059216 -0.000417133 12 1 -0.000016665 -0.000007893 -0.000017453 13 1 0.000048944 -0.000004315 -0.000009821 14 1 0.000141607 0.000012473 -0.000113822 15 16 -0.001334851 0.003534490 0.001044701 16 8 0.002541224 -0.001882095 -0.000096671 17 8 -0.000090427 0.000018774 0.000457896 18 1 0.000014972 0.000034242 0.000008646 19 1 -0.000001762 -0.000030788 -0.000154577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534490 RMS 0.000727167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846923 RMS 0.000381318 Search for a local minimum. Step number 15 out of a maximum of 111 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 12 13 14 15 DE= -4.57D-05 DEPred=-3.55D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 4.8038D+00 9.4399D-02 Trust test= 1.29D+00 RLast= 3.15D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00479 0.01783 0.01900 0.01930 0.02013 Eigenvalues --- 0.02045 0.02132 0.02154 0.02202 0.02291 Eigenvalues --- 0.03430 0.05290 0.05763 0.07367 0.07817 Eigenvalues --- 0.08326 0.09998 0.11737 0.12085 0.12851 Eigenvalues --- 0.14355 0.15978 0.16001 0.16007 0.16049 Eigenvalues --- 0.19175 0.21288 0.22000 0.22638 0.23997 Eigenvalues --- 0.24285 0.33564 0.33659 0.33682 0.33738 Eigenvalues --- 0.34783 0.36510 0.37240 0.37601 0.38748 Eigenvalues --- 0.39288 0.39693 0.40174 0.42098 0.43888 Eigenvalues --- 0.44451 0.48456 0.48685 0.52711 0.55149 Eigenvalues --- 0.90479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.93298854D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34254 -0.29315 -0.04939 Iteration 1 RMS(Cart)= 0.00461526 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63607 0.00008 0.00007 0.00030 0.00037 2.63644 R2 2.64462 0.00012 -0.00025 0.00036 0.00011 2.64472 R3 2.05856 -0.00006 0.00011 -0.00016 -0.00006 2.05850 R4 2.65807 0.00003 -0.00024 0.00010 -0.00014 2.65792 R5 2.05672 0.00005 0.00019 0.00020 0.00039 2.05711 R6 2.66026 -0.00020 0.00039 -0.00025 0.00014 2.66039 R7 2.80588 0.00013 -0.00163 0.00060 -0.00102 2.80486 R8 2.64886 0.00000 -0.00012 -0.00012 -0.00025 2.64861 R9 2.83940 0.00006 0.00042 -0.00006 0.00035 2.83975 R10 2.63704 0.00009 0.00020 0.00028 0.00048 2.63752 R11 2.05904 0.00000 0.00023 0.00003 0.00026 2.05930 R12 2.05696 -0.00005 0.00005 -0.00015 -0.00009 2.05686 R13 2.10404 0.00047 0.00142 0.00152 0.00294 2.10698 R14 3.46384 0.00207 0.00365 0.00255 0.00620 3.47004 R15 2.09284 -0.00004 -0.00054 -0.00025 -0.00078 2.09205 R16 2.09646 -0.00010 0.00009 -0.00046 -0.00037 2.09609 R17 2.70339 0.00058 0.00052 0.00108 0.00160 2.70498 R18 2.09314 0.00000 0.00041 -0.00001 0.00040 2.09353 R19 3.18683 -0.00285 -0.00059 -0.00270 -0.00329 3.18354 R20 2.77104 -0.00038 0.00004 -0.00073 -0.00069 2.77035 A1 2.09739 -0.00006 -0.00011 -0.00008 -0.00019 2.09720 A2 2.09271 0.00003 -0.00006 -0.00005 -0.00010 2.09261 A3 2.09309 0.00003 0.00017 0.00012 0.00029 2.09338 A4 2.10207 -0.00004 0.00055 -0.00013 0.00042 2.10249 A5 2.08849 0.00002 0.00001 0.00000 0.00001 2.08850 A6 2.09259 0.00002 -0.00055 0.00012 -0.00043 2.09216 A7 2.08020 0.00011 -0.00048 0.00009 -0.00039 2.07981 A8 2.08335 0.00008 0.00072 0.00071 0.00144 2.08479 A9 2.11912 -0.00019 -0.00019 -0.00080 -0.00100 2.11813 A10 2.09454 -0.00001 0.00001 0.00026 0.00027 2.09481 A11 2.08987 0.00015 0.00073 -0.00058 0.00014 2.09001 A12 2.09826 -0.00014 -0.00075 0.00034 -0.00041 2.09784 A13 2.10053 0.00000 0.00028 -0.00019 0.00009 2.10061 A14 2.09188 0.00002 0.00008 0.00031 0.00039 2.09228 A15 2.09077 -0.00002 -0.00036 -0.00012 -0.00048 2.09029 A16 2.09149 -0.00001 -0.00023 0.00004 -0.00020 2.09129 A17 2.09577 0.00000 0.00029 0.00006 0.00034 2.09612 A18 2.09591 0.00001 -0.00006 -0.00009 -0.00015 2.09576 A19 1.91217 -0.00004 0.00242 -0.00033 0.00208 1.91425 A20 2.00729 -0.00060 0.00004 -0.00264 -0.00261 2.00468 A21 1.95058 0.00011 0.00238 0.00036 0.00274 1.95332 A22 1.88923 0.00043 -0.00511 0.00215 -0.00295 1.88628 A23 1.82931 -0.00007 -0.00054 -0.00019 -0.00076 1.82855 A24 1.86581 0.00023 0.00053 0.00094 0.00146 1.86727 A25 1.97349 0.00002 -0.00050 0.00186 0.00137 1.97486 A26 1.90751 -0.00008 0.00033 -0.00330 -0.00298 1.90453 A27 1.96218 0.00014 -0.00128 0.00070 -0.00058 1.96159 A28 1.79462 -0.00004 0.00007 -0.00014 -0.00007 1.79455 A29 1.90216 -0.00009 0.00159 0.00010 0.00168 1.90385 A30 1.91634 0.00003 -0.00007 0.00068 0.00062 1.91695 A31 1.77963 0.00026 0.00041 0.00009 0.00050 1.78013 A32 1.80293 0.00028 -0.00154 0.00180 0.00026 1.80319 A33 1.90568 -0.00024 0.00083 -0.00084 -0.00001 1.90566 A34 2.07082 0.00026 -0.00040 -0.00187 -0.00228 2.06854 D1 -0.00381 0.00000 -0.00034 -0.00036 -0.00070 -0.00451 D2 -3.13703 0.00001 -0.00043 0.00034 -0.00009 -3.13712 D3 3.13606 -0.00001 -0.00035 -0.00046 -0.00081 3.13525 D4 0.00285 0.00001 -0.00044 0.00023 -0.00021 0.00264 D5 -0.01035 -0.00001 0.00070 -0.00029 0.00041 -0.00995 D6 3.13689 -0.00001 0.00084 -0.00016 0.00068 3.13757 D7 3.13296 -0.00001 0.00071 -0.00018 0.00052 3.13348 D8 -0.00298 0.00000 0.00085 -0.00005 0.00080 -0.00218 D9 0.01585 0.00002 -0.00048 0.00074 0.00026 0.01611 D10 -3.09196 0.00003 -0.00202 0.00061 -0.00142 -3.09338 D11 -3.13413 0.00001 -0.00039 0.00005 -0.00034 -3.13448 D12 0.04124 0.00001 -0.00193 -0.00009 -0.00202 0.03922 D13 -0.01386 -0.00003 0.00095 -0.00050 0.00046 -0.01340 D14 3.09337 -0.00003 0.00037 -0.00008 0.00029 3.09366 D15 3.09324 -0.00003 0.00255 -0.00033 0.00222 3.09545 D16 -0.08272 -0.00003 0.00196 0.00008 0.00205 -0.08067 D17 1.58409 -0.00003 0.00448 0.00412 0.00862 1.59271 D18 -2.56690 0.00007 -0.00032 0.00481 0.00449 -2.56241 D19 -0.43555 0.00001 0.00231 0.00435 0.00665 -0.42890 D20 -1.52295 -0.00003 0.00291 0.00397 0.00689 -1.51606 D21 0.60924 0.00007 -0.00189 0.00465 0.00276 0.61201 D22 2.74059 0.00001 0.00074 0.00419 0.00493 2.74552 D23 -0.00013 0.00001 -0.00060 -0.00015 -0.00075 -0.00087 D24 3.13906 0.00002 -0.00080 0.00065 -0.00015 3.13891 D25 -3.10719 0.00000 -0.00004 -0.00054 -0.00059 -3.10777 D26 0.03200 0.00001 -0.00025 0.00026 0.00001 0.03201 D27 -2.78574 0.00000 -0.00129 -0.00494 -0.00623 -2.79198 D28 -0.79827 -0.00009 -0.00129 -0.00609 -0.00739 -0.80566 D29 1.33427 -0.00002 -0.00201 -0.00708 -0.00910 1.32517 D30 0.32141 0.00000 -0.00186 -0.00453 -0.00639 0.31502 D31 2.30888 -0.00009 -0.00186 -0.00568 -0.00754 2.30133 D32 -1.84177 -0.00001 -0.00258 -0.00667 -0.00926 -1.85102 D33 0.01231 0.00001 -0.00023 0.00054 0.00031 0.01262 D34 -3.13494 0.00000 -0.00036 0.00041 0.00004 -3.13490 D35 -3.12688 0.00000 -0.00002 -0.00026 -0.00028 -3.12716 D36 0.00906 0.00000 -0.00016 -0.00039 -0.00055 0.00851 D37 -0.27827 -0.00016 0.00030 -0.00325 -0.00295 -0.28122 D38 -2.25548 -0.00009 -0.00022 -0.00297 -0.00320 -2.25867 D39 1.86624 -0.00031 -0.00046 -0.00386 -0.00431 1.86193 D40 -0.11096 -0.00023 -0.00098 -0.00358 -0.00456 -0.11552 D41 -2.45473 -0.00007 -0.00323 -0.00263 -0.00585 -2.46058 D42 1.85125 0.00001 -0.00375 -0.00235 -0.00610 1.84516 D43 1.12923 0.00025 -0.00084 0.00690 0.00605 1.13527 D44 -3.05318 0.00021 -0.00123 0.00743 0.00620 -3.04698 D45 -1.03061 0.00011 0.00059 0.00776 0.00835 -1.02225 D46 -0.57186 0.00002 0.00082 -0.00226 -0.00144 -0.57330 D47 1.32756 0.00036 -0.00043 -0.00051 -0.00094 1.32662 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.018717 0.001800 NO RMS Displacement 0.004618 0.001200 NO Predicted change in Energy=-1.780722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684226 -1.075607 0.148792 2 6 0 -4.290421 -1.100228 0.092872 3 6 0 -3.560175 0.096219 -0.023451 4 6 0 -4.252480 1.321411 -0.063085 5 6 0 -5.652687 1.337988 -0.003176 6 6 0 -6.368685 0.143934 0.094835 7 1 0 -1.793491 0.000092 -1.219418 8 1 0 -6.240813 -2.008202 0.232930 9 1 0 -3.766480 -2.053650 0.131272 10 6 0 -2.081801 0.040151 -0.143116 11 6 0 -3.483256 2.610868 -0.124728 12 1 0 -6.186054 2.287848 -0.031504 13 1 0 -7.456252 0.161716 0.134769 14 1 0 -4.078417 3.489550 0.197816 15 16 0 -1.190613 1.445311 0.633532 16 8 0 -2.425651 2.572475 0.839090 17 8 0 -0.291678 1.904101 -0.429768 18 1 0 -3.066498 2.805880 -1.132505 19 1 0 -1.666664 -0.887934 0.294966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395144 0.000000 3 C 2.431961 1.406511 0.000000 4 C 2.800086 2.426953 1.407819 0.000000 5 C 2.418580 2.794619 2.433312 1.401586 0.000000 6 C 1.399527 2.422215 2.811405 2.426873 1.395717 7 H 4.262270 3.027783 2.135592 3.021526 4.261761 8 H 1.089313 2.155937 3.417622 3.889398 3.405676 9 H 2.152818 1.088577 2.165279 3.415407 3.883177 10 C 3.782537 2.496829 1.484269 2.521880 3.801998 11 C 4.302230 3.804090 2.517863 1.502732 2.518219 12 H 3.405461 3.884322 3.420314 2.161876 1.089732 13 H 2.161305 3.408335 3.899838 3.412945 2.157659 14 H 4.839595 4.595870 3.439801 2.190706 2.673563 15 S 5.175187 4.047332 2.804729 3.142556 4.508550 16 O 4.939972 4.186043 2.857091 2.390896 3.556280 17 O 6.188131 5.028826 3.757207 4.020191 5.407669 18 H 4.853881 4.272846 2.969172 2.180335 3.180953 19 H 4.024598 2.640077 2.157622 3.419920 4.575150 6 7 8 9 10 6 C 0.000000 7 H 4.762390 0.000000 8 H 2.160350 5.091291 0.000000 9 H 3.406196 3.151969 2.476837 0.000000 10 C 4.294737 1.114968 4.651295 2.701376 0.000000 11 C 3.802587 3.296938 5.391461 4.680115 2.927969 12 H 2.155384 5.093092 4.304529 4.972870 4.680758 13 H 1.088445 5.824673 2.489070 4.303751 5.383003 14 H 4.055746 4.405197 5.907831 5.552368 4.000133 15 S 5.366210 2.426014 6.131212 4.373796 1.836267 16 O 4.690335 3.354734 5.992120 4.868251 2.737815 17 O 6.348497 2.550341 7.151048 5.296490 2.600196 18 H 4.415513 3.082296 5.925882 5.069727 3.098028 19 H 4.818071 1.760124 4.709744 2.407263 1.107067 11 12 13 14 15 11 C 0.000000 12 H 2.723628 0.000000 13 H 4.674439 2.482235 0.000000 14 H 1.109204 2.436968 4.742175 0.000000 15 S 2.681361 5.109460 6.415187 3.564853 0.000000 16 O 1.431415 3.870346 5.622702 1.995969 1.684658 17 O 3.283099 5.920266 7.394980 4.152939 1.466007 18 H 1.107849 3.348461 5.278970 1.805862 2.913585 19 H 3.964564 5.533269 5.886149 4.998836 2.405263 16 17 18 19 16 O 0.000000 17 O 2.571103 0.000000 18 H 2.086229 3.001112 0.000000 19 H 3.584211 3.195511 4.200175 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 -3.013074 -0.913369 0.128568 2 6 0 -1.741097 -1.481414 0.052240 3 6 0 -0.606395 -0.668635 -0.121298 4 6 0 -0.767921 0.727810 -0.197473 5 6 0 -2.048807 1.291067 -0.116751 6 6 0 -3.169996 0.474393 0.038180 7 1 0 0.947782 -1.481575 -1.339664 8 1 0 -3.886116 -1.552021 0.257116 9 1 0 -1.628804 -2.562105 0.119297 10 6 0 0.729338 -1.300492 -0.261404 11 6 0 0.440472 1.612592 -0.320561 12 1 0 -2.170872 2.372456 -0.173462 13 1 0 -4.163166 0.916205 0.094097 14 1 0 0.244040 2.662931 -0.023010 15 16 0 2.119511 -0.332083 0.446747 16 8 0 1.427309 1.193105 0.627666 17 8 0 3.094712 -0.291905 -0.647121 18 1 0 0.870687 1.599756 -1.341384 19 1 0 0.762983 -2.303633 0.205686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4179933 0.6884637 0.5674274 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 341.1437012912 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000127 0.000201 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) = -0.788463998169E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000053421 -0.000037414 -0.000019311 2 6 0.000067531 -0.000131301 0.000017017 3 6 -0.000407965 0.000169080 0.000217891 4 6 0.000044571 0.000067977 0.000027859 5 6 -0.000147404 -0.000021478 -0.000006966 6 6 0.000055644 0.000100666 0.000020732 7 1 -0.000551722 -0.000090255 0.000230761 8 1 0.000021548 0.000062147 0.000015557 9 1 -0.000040551 0.000029275 0.000017131 10 6 0.000501688 -0.000747298 -0.001175390 11 6 -0.000444911 -0.000213632 -0.000175262 12 1 0.000048153 -0.000056527 -0.000000702 13 1 0.000047383 -0.000025098 -0.000020001 14 1 0.000103514 -0.000014875 -0.000189668 15 16 -0.001291936 0.002240591 0.001182380 16 8 0.002024393 -0.001532358 -0.000447626 17 8 0.000019831 -0.000016464 0.000165682 18 1 -0.000036556 0.000148487 0.000181273 19 1 -0.000066631 0.000068476 -0.000041356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240591 RMS 0.000562522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185386 RMS 0.000275537 Search for a local minimum. Step number 16 out of a maximum of 111 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 12 13 14 15 16 DE= -2.45D-05 DEPred=-1.78D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 4.8038D+00 9.4545D-02 Trust test= 1.38D+00 RLast= 3.15D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00546 0.01751 0.01790 0.01946 0.02004 Eigenvalues --- 0.02033 0.02136 0.02156 0.02200 0.02285 Eigenvalues --- 0.02591 0.05393 0.05739 0.07384 0.07992 Eigenvalues --- 0.08271 0.09640 0.11664 0.12158 0.13147 Eigenvalues --- 0.15271 0.16000 0.16004 0.16034 0.16047 Eigenvalues --- 0.19595 0.21276 0.22001 0.22636 0.23865 Eigenvalues --- 0.24930 0.32617 0.33660 0.33681 0.33730 Eigenvalues --- 0.33808 0.36762 0.37245 0.38251 0.38622 Eigenvalues --- 0.39367 0.39482 0.40044 0.42109 0.44152 Eigenvalues --- 0.44495 0.48030 0.48462 0.51379 0.54832 Eigenvalues --- 0.73792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.25330860D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94823 -0.80829 -0.35764 0.21770 Iteration 1 RMS(Cart)= 0.00431969 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 -0.00009 0.00007 0.00000 0.00007 2.63651 R2 2.64472 0.00001 0.00009 -0.00001 0.00008 2.64480 R3 2.05850 -0.00006 -0.00029 0.00010 -0.00020 2.05831 R4 2.65792 -0.00001 -0.00023 0.00015 -0.00008 2.65784 R5 2.05711 -0.00004 0.00032 -0.00015 0.00017 2.05728 R6 2.66039 -0.00017 -0.00056 0.00045 -0.00012 2.66028 R7 2.80486 0.00021 -0.00034 0.00006 -0.00028 2.80459 R8 2.64861 0.00001 0.00000 -0.00001 -0.00001 2.64861 R9 2.83975 -0.00012 0.00020 -0.00025 -0.00006 2.83970 R10 2.63752 -0.00009 0.00019 -0.00007 0.00013 2.63765 R11 2.05930 -0.00007 0.00016 -0.00015 0.00001 2.05931 R12 2.05686 -0.00005 -0.00027 0.00009 -0.00018 2.05668 R13 2.10698 -0.00036 0.00285 -0.00161 0.00124 2.10823 R14 3.47004 0.00109 0.00540 0.00156 0.00695 3.47699 R15 2.09205 -0.00010 -0.00070 -0.00030 -0.00100 2.09106 R16 2.09609 -0.00012 -0.00020 -0.00044 -0.00064 2.09545 R17 2.70498 0.00040 0.00196 0.00042 0.00240 2.70738 R18 2.09353 -0.00015 0.00036 -0.00042 -0.00005 2.09348 R19 3.18354 -0.00219 -0.00366 -0.00292 -0.00658 3.17697 R20 2.77035 -0.00011 -0.00133 0.00059 -0.00075 2.76961 A1 2.09720 0.00001 -0.00020 0.00011 -0.00008 2.09712 A2 2.09261 0.00001 -0.00005 0.00009 0.00004 2.09264 A3 2.09338 -0.00002 0.00025 -0.00020 0.00004 2.09342 A4 2.10249 -0.00010 0.00025 -0.00013 0.00012 2.10261 A5 2.08850 0.00002 0.00001 0.00007 0.00007 2.08858 A6 2.09216 0.00007 -0.00026 0.00006 -0.00020 2.09196 A7 2.07981 0.00011 -0.00007 -0.00003 -0.00010 2.07971 A8 2.08479 -0.00005 0.00047 0.00007 0.00055 2.08534 A9 2.11813 -0.00005 -0.00038 -0.00005 -0.00043 2.11770 A10 2.09481 -0.00001 0.00014 0.00000 0.00014 2.09496 A11 2.09001 -0.00010 0.00082 -0.00051 0.00031 2.09032 A12 2.09784 0.00012 -0.00095 0.00049 -0.00046 2.09739 A13 2.10061 -0.00005 -0.00001 -0.00006 -0.00007 2.10054 A14 2.09228 0.00001 0.00047 -0.00019 0.00028 2.09255 A15 2.09029 0.00004 -0.00046 0.00025 -0.00020 2.09009 A16 2.09129 0.00004 -0.00012 0.00010 -0.00002 2.09127 A17 2.09612 -0.00004 0.00019 -0.00019 0.00001 2.09612 A18 2.09576 0.00000 -0.00007 0.00008 0.00001 2.09577 A19 1.91425 -0.00019 0.00036 0.00031 0.00071 1.91496 A20 2.00468 -0.00034 -0.00264 -0.00080 -0.00344 2.00124 A21 1.95332 -0.00001 0.00098 0.00060 0.00160 1.95492 A22 1.88628 0.00051 0.00073 0.00030 0.00102 1.88730 A23 1.82855 0.00002 -0.00049 0.00038 -0.00007 1.82848 A24 1.86727 0.00007 0.00113 -0.00071 0.00045 1.86773 A25 1.97486 -0.00001 0.00119 -0.00008 0.00111 1.97597 A26 1.90453 -0.00002 -0.00173 0.00052 -0.00120 1.90332 A27 1.96159 0.00021 -0.00044 0.00098 0.00054 1.96213 A28 1.79455 0.00006 0.00008 0.00012 0.00020 1.79475 A29 1.90385 -0.00016 0.00054 -0.00057 -0.00003 1.90382 A30 1.91695 -0.00010 0.00039 -0.00110 -0.00071 1.91624 A31 1.78013 0.00002 0.00075 0.00004 0.00078 1.78090 A32 1.80319 0.00005 0.00129 -0.00086 0.00044 1.80363 A33 1.90566 -0.00014 -0.00181 0.00212 0.00029 1.90596 A34 2.06854 0.00042 0.00022 0.00151 0.00174 2.07028 D1 -0.00451 0.00000 -0.00024 0.00011 -0.00013 -0.00463 D2 -3.13712 -0.00001 -0.00009 -0.00022 -0.00031 -3.13743 D3 3.13525 0.00001 -0.00029 0.00029 0.00000 3.13525 D4 0.00264 0.00000 -0.00014 -0.00004 -0.00018 0.00246 D5 -0.00995 0.00000 0.00025 -0.00015 0.00010 -0.00985 D6 3.13757 -0.00001 0.00003 0.00009 0.00011 3.13769 D7 3.13348 -0.00001 0.00031 -0.00033 -0.00003 3.13346 D8 -0.00218 -0.00002 0.00008 -0.00010 -0.00001 -0.00220 D9 0.01611 0.00000 0.00038 -0.00026 0.00013 0.01624 D10 -3.09338 0.00000 -0.00059 -0.00014 -0.00072 -3.09410 D11 -3.13448 0.00001 0.00023 0.00007 0.00031 -3.13417 D12 0.03922 0.00001 -0.00074 0.00020 -0.00054 0.03868 D13 -0.01340 0.00000 -0.00054 0.00045 -0.00010 -0.01350 D14 3.09366 -0.00002 -0.00009 -0.00021 -0.00031 3.09335 D15 3.09545 0.00000 0.00046 0.00033 0.00078 3.09624 D16 -0.08067 -0.00001 0.00091 -0.00033 0.00058 -0.08010 D17 1.59271 -0.00010 0.00460 0.00195 0.00653 1.59923 D18 -2.56241 0.00018 0.00395 0.00202 0.00596 -2.55645 D19 -0.42890 0.00000 0.00429 0.00093 0.00522 -0.42368 D20 -1.51606 -0.00010 0.00360 0.00208 0.00565 -1.51041 D21 0.61201 0.00017 0.00295 0.00214 0.00509 0.61709 D22 2.74552 -0.00001 0.00328 0.00106 0.00434 2.74986 D23 -0.00087 0.00000 0.00056 -0.00049 0.00008 -0.00080 D24 3.13891 0.00000 0.00027 -0.00018 0.00009 3.13899 D25 -3.10777 0.00002 0.00007 0.00019 0.00027 -3.10751 D26 0.03201 0.00002 -0.00022 0.00050 0.00028 0.03229 D27 -2.79198 -0.00001 -0.00289 -0.00008 -0.00297 -2.79494 D28 -0.80566 0.00005 -0.00318 0.00034 -0.00284 -0.80850 D29 1.32517 0.00004 -0.00419 -0.00004 -0.00423 1.32094 D30 0.31502 -0.00002 -0.00241 -0.00075 -0.00316 0.31186 D31 2.30133 0.00003 -0.00270 -0.00032 -0.00304 2.29830 D32 -1.85102 0.00003 -0.00371 -0.00071 -0.00442 -1.85545 D33 0.01262 0.00000 -0.00042 0.00034 -0.00007 0.01255 D34 -3.13490 0.00001 -0.00019 0.00010 -0.00009 -3.13498 D35 -3.12716 0.00000 -0.00013 0.00003 -0.00009 -3.12724 D36 0.00851 0.00001 0.00010 -0.00021 -0.00010 0.00841 D37 -0.28122 -0.00026 -0.00438 -0.00345 -0.00783 -0.28906 D38 -2.25867 -0.00013 -0.00311 -0.00547 -0.00857 -2.26725 D39 1.86193 -0.00035 -0.00512 -0.00337 -0.00850 1.85343 D40 -0.11552 -0.00023 -0.00385 -0.00539 -0.00924 -0.12476 D41 -2.46058 -0.00006 -0.00474 -0.00313 -0.00789 -2.46847 D42 1.84516 0.00007 -0.00347 -0.00515 -0.00863 1.83653 D43 1.13527 0.00018 0.00045 -0.00173 -0.00128 1.13399 D44 -3.04698 0.00019 0.00106 -0.00152 -0.00045 -3.04743 D45 -1.02225 0.00000 0.00189 -0.00257 -0.00069 -1.02294 D46 -0.57330 0.00015 0.00262 0.00349 0.00611 -0.56720 D47 1.32662 0.00017 0.00377 0.00328 0.00704 1.33367 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.026559 0.001800 NO RMS Displacement 0.004323 0.001200 NO Predicted change in Energy=-1.461038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684688 -1.075741 0.150779 2 6 0 -4.290942 -1.100671 0.092664 3 6 0 -3.560523 0.095431 -0.025595 4 6 0 -4.252579 1.320708 -0.064775 5 6 0 -5.652678 1.337838 -0.002643 6 6 0 -6.368908 0.144000 0.097255 7 1 0 -1.793959 0.005441 -1.223802 8 1 0 -6.241304 -2.008062 0.236400 9 1 0 -3.767005 -2.054200 0.131023 10 6 0 -2.082397 0.039678 -0.146653 11 6 0 -3.483572 2.610179 -0.128077 12 1 0 -6.186006 2.287735 -0.030701 13 1 0 -7.456305 0.162123 0.138996 14 1 0 -4.078126 3.489821 0.191786 15 16 0 -1.194080 1.446102 0.639643 16 8 0 -2.426484 2.572207 0.838206 17 8 0 -0.286761 1.905464 -0.415714 18 1 0 -3.064428 2.803193 -1.135217 19 1 0 -1.665600 -0.889325 0.286550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395180 0.000000 3 C 2.432042 1.406470 0.000000 4 C 2.800065 2.426795 1.407757 0.000000 5 C 2.418662 2.794591 2.433355 1.401582 0.000000 6 C 1.399568 2.422225 2.811491 2.426879 1.395784 7 H 4.265700 3.031746 2.136480 3.019616 4.261012 8 H 1.089209 2.155907 3.417589 3.889273 3.405682 9 H 2.152970 1.088668 2.165197 3.415278 3.883240 10 C 3.782741 2.497066 1.484123 2.521395 3.801693 11 C 4.302171 3.804074 2.518011 1.502702 2.517857 12 H 3.405469 3.884299 3.420436 2.162046 1.089738 13 H 2.161267 3.408273 3.899828 3.412873 2.157646 14 H 4.840153 4.596491 3.440501 2.191189 2.673583 15 S 5.173417 4.046701 2.804801 3.141074 4.505924 16 O 4.939228 4.185936 2.857728 2.390867 3.555140 17 O 6.192424 5.032768 3.761107 4.024029 5.411645 18 H 4.854449 4.272257 2.968054 2.180667 3.182614 19 H 4.025699 2.640962 2.158220 3.420546 4.576099 6 7 8 9 10 6 C 0.000000 7 H 4.763879 0.000000 8 H 2.160328 5.095612 0.000000 9 H 3.406336 3.157622 2.476972 0.000000 10 C 4.294712 1.115625 4.651503 2.701727 0.000000 11 C 3.802364 3.292425 5.391297 4.680160 2.927647 12 H 2.155324 5.091407 4.304448 4.972938 4.680471 13 H 1.088349 5.826142 2.489060 4.303846 5.382888 14 H 4.056000 4.400252 5.908304 5.553076 4.000121 15 S 5.363628 2.430595 6.129301 4.373872 1.839945 16 O 4.689126 3.352648 5.991151 4.868341 2.738986 17 O 6.352827 2.556314 7.155245 5.299996 2.603433 18 H 4.416999 3.073980 5.926386 5.068653 3.094941 19 H 4.819202 1.760184 4.710749 2.407701 1.106540 11 12 13 14 15 11 C 0.000000 12 H 2.723343 0.000000 13 H 4.674068 2.482072 0.000000 14 H 1.108863 2.436733 4.742200 0.000000 15 S 2.680717 5.106568 6.412076 3.563017 0.000000 16 O 1.432683 3.869099 5.621077 1.996947 1.681178 17 O 3.286177 5.924142 7.399278 4.153757 1.465612 18 H 1.107821 3.351105 5.280858 1.805541 2.913765 19 H 3.965283 5.534296 5.887239 5.000619 2.408574 16 17 18 19 16 O 0.000000 17 O 2.568127 0.000000 18 H 2.086797 3.006499 0.000000 19 H 3.586847 3.194561 4.196764 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 -3.013297 -0.912763 0.131234 2 6 0 -1.741786 -1.481430 0.051189 3 6 0 -0.607068 -0.669301 -0.124931 4 6 0 -0.768020 0.727221 -0.199752 5 6 0 -2.048296 1.291307 -0.115290 6 6 0 -3.169624 0.475192 0.042165 7 1 0 0.947925 -1.476369 -1.347708 8 1 0 -3.886259 -1.550945 0.261752 9 1 0 -1.629763 -2.562286 0.117518 10 6 0 0.728212 -1.301092 -0.268068 11 6 0 0.440245 1.611798 -0.325185 12 1 0 -2.170068 2.372784 -0.171032 13 1 0 -4.162279 0.917539 0.101069 14 1 0 0.245232 2.662597 -0.029604 15 16 0 2.117467 -0.330872 0.448899 16 8 0 1.427648 1.192196 0.624315 17 8 0 3.099801 -0.292881 -0.638113 18 1 0 0.870907 1.596646 -1.345757 19 1 0 0.763064 -2.306128 0.193581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4194595 0.6883078 0.5673345 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 341.1301541505 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000096 0.000066 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) = -0.788714680744E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.000126105 0.000035871 -0.000022421 2 6 0.000040063 -0.000218603 0.000030202 3 6 -0.000218862 0.000096865 0.000234041 4 6 -0.000037625 0.000312104 -0.000014475 5 6 -0.000232045 -0.000117573 0.000002919 6 6 0.000140441 0.000128357 0.000007953 7 1 -0.000593891 0.000058314 0.000756560 8 1 -0.000004290 0.000020552 0.000016951 9 1 -0.000068541 0.000059401 0.000008067 10 6 0.000884986 0.000209901 -0.001251063 11 6 0.000018166 -0.000403632 0.000068281 12 1 0.000069556 -0.000053300 0.000002780 13 1 0.000004061 -0.000023895 -0.000020245 14 1 0.000057230 0.000013187 -0.000114298 15 16 -0.001009825 0.000612949 0.000779656 16 8 0.000721580 -0.000835945 -0.000639378 17 8 0.000162257 -0.000101917 -0.000096988 18 1 -0.000034729 0.000127751 0.000213936 19 1 -0.000024636 0.000079612 0.000037521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251063 RMS 0.000366478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058494 RMS 0.000175251 Search for a local minimum. Step number 17 out of a maximum of 111 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 12 13 14 15 16 17 DE= -2.51D-05 DEPred=-1.46D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 4.8038D+00 9.0093D-02 Trust test= 1.72D+00 RLast= 3.00D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00510 0.01392 0.01788 0.01949 0.01980 Eigenvalues --- 0.02027 0.02130 0.02149 0.02157 0.02206 Eigenvalues --- 0.02302 0.05373 0.05476 0.07242 0.07920 Eigenvalues --- 0.08262 0.09498 0.11635 0.12183 0.12690 Eigenvalues --- 0.15466 0.16001 0.16007 0.16031 0.16114 Eigenvalues --- 0.19167 0.22000 0.22146 0.22634 0.23686 Eigenvalues --- 0.25083 0.33657 0.33681 0.33710 0.33750 Eigenvalues --- 0.34716 0.37184 0.37290 0.37932 0.38824 Eigenvalues --- 0.39394 0.39999 0.41154 0.42109 0.44187 Eigenvalues --- 0.46352 0.48440 0.49352 0.54474 0.56586 Eigenvalues --- 0.65983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.15774535D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.80692 -2.85197 0.62181 0.67443 -0.25119 Iteration 1 RMS(Cart)= 0.00632908 RMS(Int)= 0.00002755 Iteration 2 RMS(Cart)= 0.00003260 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 -0.00013 0.00005 -0.00017 -0.00011 2.63640 R2 2.64480 0.00001 0.00022 -0.00011 0.00011 2.64491 R3 2.05831 -0.00001 -0.00005 0.00000 -0.00005 2.05825 R4 2.65784 0.00003 0.00030 -0.00041 -0.00011 2.65773 R5 2.05728 -0.00008 -0.00017 -0.00007 -0.00024 2.05705 R6 2.66028 -0.00010 0.00028 -0.00041 -0.00013 2.66014 R7 2.80459 0.00013 0.00088 -0.00047 0.00040 2.80499 R8 2.64861 0.00002 0.00002 0.00000 0.00002 2.64862 R9 2.83970 -0.00027 -0.00058 -0.00039 -0.00097 2.83873 R10 2.63765 -0.00015 -0.00007 -0.00011 -0.00018 2.63747 R11 2.05931 -0.00008 -0.00030 0.00007 -0.00023 2.05907 R12 2.05668 -0.00001 -0.00003 0.00001 -0.00001 2.05667 R13 2.10823 -0.00089 -0.00190 -0.00072 -0.00262 2.10561 R14 3.47699 -0.00013 0.00416 0.00055 0.00471 3.48170 R15 2.09106 -0.00006 -0.00066 0.00004 -0.00063 2.09043 R16 2.09545 -0.00005 -0.00103 0.00046 -0.00057 2.09487 R17 2.70738 -0.00015 0.00171 -0.00009 0.00162 2.70900 R18 2.09348 -0.00019 -0.00078 0.00014 -0.00064 2.09284 R19 3.17697 -0.00106 -0.00733 -0.00073 -0.00806 3.16891 R20 2.76961 0.00014 0.00024 -0.00052 -0.00028 2.76932 A1 2.09712 0.00004 0.00015 0.00008 0.00022 2.09734 A2 2.09264 -0.00001 0.00015 -0.00008 0.00007 2.09272 A3 2.09342 -0.00004 -0.00030 0.00000 -0.00030 2.09312 A4 2.10261 -0.00011 -0.00041 -0.00015 -0.00056 2.10205 A5 2.08858 0.00002 0.00012 0.00009 0.00021 2.08879 A6 2.09196 0.00009 0.00029 0.00006 0.00035 2.09231 A7 2.07971 0.00008 0.00018 0.00021 0.00040 2.08011 A8 2.08534 -0.00007 0.00015 0.00038 0.00055 2.08590 A9 2.11770 -0.00001 -0.00034 -0.00059 -0.00096 2.11673 A10 2.09496 -0.00001 0.00012 0.00002 0.00014 2.09510 A11 2.09032 -0.00024 -0.00100 -0.00078 -0.00180 2.08852 A12 2.09739 0.00025 0.00086 0.00076 0.00164 2.09903 A13 2.10054 -0.00006 -0.00030 -0.00017 -0.00047 2.10007 A14 2.09255 -0.00001 -0.00009 0.00010 0.00001 2.09256 A15 2.09009 0.00007 0.00039 0.00007 0.00046 2.09055 A16 2.09127 0.00006 0.00025 0.00001 0.00026 2.09153 A17 2.09612 -0.00005 -0.00037 0.00002 -0.00036 2.09577 A18 2.09577 0.00000 0.00012 -0.00002 0.00010 2.09587 A19 1.91496 -0.00016 -0.00048 0.00058 0.00009 1.91504 A20 2.00124 -0.00005 -0.00330 -0.00035 -0.00368 1.99755 A21 1.95492 -0.00008 0.00049 -0.00015 0.00032 1.95524 A22 1.88730 0.00030 0.00386 -0.00050 0.00338 1.89067 A23 1.82848 0.00009 0.00075 0.00088 0.00159 1.83007 A24 1.86773 -0.00008 -0.00074 -0.00037 -0.00113 1.86660 A25 1.97597 -0.00002 0.00107 0.00028 0.00135 1.97732 A26 1.90332 0.00003 -0.00073 -0.00110 -0.00186 1.90147 A27 1.96213 0.00018 0.00233 -0.00023 0.00210 1.96423 A28 1.79475 0.00004 0.00019 0.00022 0.00042 1.79517 A29 1.90382 -0.00012 -0.00153 0.00012 -0.00142 1.90239 A30 1.91624 -0.00013 -0.00162 0.00078 -0.00083 1.91541 A31 1.78090 -0.00014 0.00023 -0.00130 -0.00111 1.77979 A32 1.80363 -0.00015 0.00023 -0.00143 -0.00120 1.80243 A33 1.90596 0.00002 0.00233 -0.00007 0.00228 1.90824 A34 2.07028 0.00037 0.00268 0.00058 0.00324 2.07352 D1 -0.00463 0.00000 0.00019 -0.00002 0.00017 -0.00447 D2 -3.13743 -0.00001 -0.00015 0.00021 0.00006 -3.13737 D3 3.13525 0.00001 0.00047 -0.00026 0.00021 3.13546 D4 0.00246 0.00000 0.00013 -0.00003 0.00010 0.00255 D5 -0.00985 0.00000 -0.00056 0.00030 -0.00027 -0.01011 D6 3.13769 -0.00001 -0.00028 -0.00032 -0.00061 3.13708 D7 3.13346 -0.00001 -0.00084 0.00054 -0.00031 3.13315 D8 -0.00220 -0.00002 -0.00056 -0.00008 -0.00065 -0.00284 D9 0.01624 -0.00001 0.00011 0.00002 0.00014 0.01638 D10 -3.09410 -0.00001 0.00060 -0.00001 0.00059 -3.09351 D11 -3.13417 0.00000 0.00045 -0.00020 0.00025 -3.13392 D12 0.03868 0.00000 0.00094 -0.00024 0.00070 0.03938 D13 -0.01350 0.00001 -0.00004 -0.00030 -0.00035 -0.01385 D14 3.09335 0.00001 -0.00064 -0.00024 -0.00088 3.09246 D15 3.09624 0.00001 -0.00052 -0.00025 -0.00078 3.09546 D16 -0.08010 0.00001 -0.00112 -0.00019 -0.00131 -0.08141 D17 1.59923 -0.00004 0.00434 0.00447 0.00882 1.60806 D18 -2.55645 0.00019 0.00671 0.00401 0.01070 -2.54575 D19 -0.42368 -0.00002 0.00351 0.00312 0.00662 -0.41706 D20 -1.51041 -0.00005 0.00482 0.00442 0.00926 -1.50115 D21 0.61709 0.00019 0.00719 0.00396 0.01113 0.62823 D22 2.74986 -0.00002 0.00400 0.00307 0.00706 2.75692 D23 -0.00080 -0.00001 -0.00033 0.00058 0.00025 -0.00055 D24 3.13899 -0.00001 0.00034 -0.00019 0.00014 3.13914 D25 -3.10751 0.00000 0.00030 0.00055 0.00086 -3.10665 D26 0.03229 0.00000 0.00097 -0.00022 0.00075 0.03304 D27 -2.79494 0.00001 -0.00191 -0.00200 -0.00391 -2.79885 D28 -0.80850 0.00006 -0.00152 -0.00225 -0.00378 -0.81228 D29 1.32094 0.00004 -0.00255 -0.00219 -0.00474 1.31619 D30 0.31186 0.00000 -0.00252 -0.00195 -0.00447 0.30739 D31 2.29830 0.00006 -0.00214 -0.00220 -0.00434 2.29396 D32 -1.85545 0.00003 -0.00316 -0.00214 -0.00531 -1.86076 D33 0.01255 0.00000 0.00064 -0.00058 0.00006 0.01261 D34 -3.13498 0.00001 0.00035 0.00004 0.00039 -3.13459 D35 -3.12724 0.00000 -0.00003 0.00020 0.00016 -3.12708 D36 0.00841 0.00001 -0.00031 0.00082 0.00050 0.00891 D37 -0.28906 -0.00027 -0.00921 -0.00418 -0.01337 -0.30243 D38 -2.26725 -0.00019 -0.01189 -0.00317 -0.01505 -2.28229 D39 1.85343 -0.00028 -0.00919 -0.00405 -0.01324 1.84019 D40 -0.12476 -0.00021 -0.01187 -0.00304 -0.01491 -0.13967 D41 -2.46847 -0.00007 -0.00694 -0.00345 -0.01038 -2.47885 D42 1.83653 0.00000 -0.00962 -0.00244 -0.01205 1.82448 D43 1.13399 0.00013 -0.00110 0.00184 0.00073 1.13472 D44 -3.04743 0.00014 -0.00011 0.00177 0.00165 -3.04578 D45 -1.02294 -0.00003 -0.00247 0.00235 -0.00012 -1.02306 D46 -0.56720 0.00017 0.00673 0.00145 0.00821 -0.55899 D47 1.33367 -0.00005 0.00790 -0.00074 0.00717 1.34083 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.036128 0.001800 NO RMS Displacement 0.006338 0.001200 NO Predicted change in Energy=-5.643774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684405 -1.075870 0.154113 2 6 0 -4.290834 -1.100703 0.093240 3 6 0 -3.561507 0.095697 -0.028008 4 6 0 -4.253945 1.320676 -0.067186 5 6 0 -5.653940 1.337676 -0.002516 6 6 0 -6.369194 0.143604 0.100217 7 1 0 -1.797651 0.015989 -1.229503 8 1 0 -6.240778 -2.008070 0.242235 9 1 0 -3.766555 -2.053890 0.131852 10 6 0 -2.083419 0.041571 -0.152837 11 6 0 -3.483348 2.608498 -0.132493 12 1 0 -6.187408 2.287346 -0.030720 13 1 0 -7.456532 0.160977 0.143589 14 1 0 -4.076033 3.490472 0.183341 15 16 0 -1.198524 1.445061 0.648257 16 8 0 -2.428328 2.569293 0.837268 17 8 0 -0.278747 1.903181 -0.396595 18 1 0 -3.060367 2.799645 -1.138012 19 1 0 -1.664831 -0.889231 0.273883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395121 0.000000 3 C 2.431550 1.406410 0.000000 4 C 2.799754 2.426967 1.407686 0.000000 5 C 2.418815 2.795160 2.433401 1.401591 0.000000 6 C 1.399628 2.422381 2.811022 2.426479 1.395689 7 H 4.267716 3.035228 2.135680 3.014393 4.257149 8 H 1.089180 2.155876 3.417216 3.888933 3.405628 9 H 2.152943 1.088542 2.165253 3.415386 3.883683 10 C 3.782855 2.497603 1.484336 2.520839 3.801461 11 C 4.301321 3.802783 2.516187 1.502189 2.518602 12 H 3.405643 3.884744 3.420335 2.161958 1.089614 13 H 2.161096 3.408227 3.899350 3.412607 2.157615 14 H 4.841405 4.597080 3.440045 2.191445 2.675606 15 S 5.169371 4.043678 2.803891 3.140529 4.503972 16 O 4.935175 4.182269 2.855079 2.389552 3.553405 17 O 6.196705 5.035881 3.765550 4.031131 5.419206 18 H 4.855387 4.271152 2.965567 2.181432 3.186428 19 H 4.025686 2.640689 2.158378 3.421042 4.576953 6 7 8 9 10 6 C 0.000000 7 H 4.762714 0.000000 8 H 2.160176 5.099432 0.000000 9 H 3.406421 3.164533 2.477108 0.000000 10 C 4.294451 1.114239 4.651961 2.702767 0.000000 11 C 3.802363 3.281175 5.390413 4.678456 2.923924 12 H 2.155417 5.085873 4.304411 4.973257 4.679866 13 H 1.088341 5.824889 2.488484 4.303684 5.382608 14 H 4.057958 4.388529 5.909616 5.553231 3.997305 15 S 5.360033 2.434580 6.124810 4.370825 1.842437 16 O 4.685897 3.344945 5.986743 4.864390 2.736540 17 O 6.358968 2.561698 7.159037 5.301176 2.604199 18 H 4.419966 3.058032 5.927413 5.066366 3.087389 19 H 4.819536 1.759896 4.710848 2.407041 1.106208 11 12 13 14 15 11 C 0.000000 12 H 2.724965 0.000000 13 H 4.674695 2.482439 0.000000 14 H 1.108560 2.439516 4.744986 0.000000 15 S 2.680220 5.104842 6.408293 3.560886 0.000000 16 O 1.433541 3.868278 5.618185 1.997779 1.676915 17 O 3.291913 5.932430 7.405921 4.156344 1.465463 18 H 1.107483 3.356625 5.285010 1.804104 2.914123 19 H 3.963112 5.535081 5.887589 5.000389 2.409671 16 17 18 19 16 O 0.000000 17 O 2.566481 0.000000 18 H 2.086687 3.015088 0.000000 19 H 3.586324 3.188783 4.189126 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 -3.011724 -0.914231 0.135165 2 6 0 -1.740249 -1.482108 0.050137 3 6 0 -0.607149 -0.668629 -0.129657 4 6 0 -0.769358 0.727762 -0.202879 5 6 0 -2.049675 1.291040 -0.113645 6 6 0 -3.169494 0.473698 0.047310 7 1 0 0.948038 -1.463300 -1.358893 8 1 0 -3.883850 -1.552887 0.268696 9 1 0 -1.627149 -2.562784 0.115496 10 6 0 0.728733 -1.298209 -0.278995 11 6 0 0.439064 1.610866 -0.331004 12 1 0 -2.172277 2.372353 -0.168304 13 1 0 -4.162475 0.914827 0.109607 14 1 0 0.246421 2.662584 -0.038288 15 16 0 2.114622 -0.328955 0.452052 16 8 0 1.425646 1.190595 0.620346 17 8 0 3.106825 -0.295119 -0.625895 18 1 0 0.871249 1.593756 -1.350534 19 1 0 0.765435 -2.306214 0.175182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4224626 0.6882342 0.5674040 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 341.1544933385 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000151 -0.000191 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) = -0.788932846714E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.000073351 0.000019603 -0.000011243 2 6 -0.000032678 -0.000150679 0.000056464 3 6 0.000047997 -0.000110872 0.000151812 4 6 -0.000106840 0.000233057 -0.000110338 5 6 -0.000125469 -0.000090059 0.000023826 6 6 0.000074256 0.000080050 -0.000012879 7 1 -0.000272813 0.000181053 0.000411969 8 1 -0.000009017 -0.000008532 0.000011160 9 1 -0.000030465 0.000019387 0.000002003 10 6 0.000614890 0.000614138 -0.000304810 11 6 0.000237376 -0.000180131 0.000237392 12 1 0.000032994 -0.000015571 0.000000032 13 1 -0.000010799 -0.000005278 -0.000004869 14 1 -0.000029259 0.000047202 0.000016312 15 16 -0.000363089 -0.000829896 0.000108334 16 8 -0.000404042 0.000254866 -0.000468304 17 8 0.000262940 -0.000068390 -0.000140967 18 1 -0.000008381 0.000025358 0.000060737 19 1 0.000049049 -0.000015305 -0.000026631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829896 RMS 0.000223326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725095 RMS 0.000116744 Search for a local minimum. Step number 18 out of a maximum of 111 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 12 13 14 15 16 17 18 DE= -2.18D-05 DEPred=-5.64D-06 R= 3.87D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 4.8038D+00 1.3306D-01 Trust test= 3.87D+00 RLast= 4.44D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00522 0.00816 0.01787 0.01936 0.01970 Eigenvalues --- 0.02026 0.02094 0.02141 0.02158 0.02203 Eigenvalues --- 0.02298 0.05074 0.05536 0.06899 0.07854 Eigenvalues --- 0.08280 0.09440 0.11670 0.12139 0.12473 Eigenvalues --- 0.14868 0.16000 0.16001 0.16009 0.16054 Eigenvalues --- 0.18962 0.21877 0.22000 0.22619 0.23819 Eigenvalues --- 0.24580 0.33657 0.33681 0.33701 0.33734 Eigenvalues --- 0.35943 0.36998 0.37246 0.37630 0.38797 Eigenvalues --- 0.39383 0.39898 0.41247 0.41866 0.44197 Eigenvalues --- 0.45047 0.48444 0.49090 0.54700 0.57704 Eigenvalues --- 0.75479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.49628366D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65920 -0.81865 -0.02281 0.25165 -0.06938 Iteration 1 RMS(Cart)= 0.00436349 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63640 -0.00005 -0.00015 0.00003 -0.00012 2.63628 R2 2.64491 0.00003 0.00000 0.00016 0.00016 2.64507 R3 2.05825 0.00001 0.00002 0.00003 0.00005 2.05830 R4 2.65773 0.00009 -0.00008 0.00023 0.00015 2.65788 R5 2.05705 -0.00003 -0.00022 0.00007 -0.00015 2.05690 R6 2.66014 0.00011 -0.00005 0.00037 0.00032 2.66046 R7 2.80499 0.00006 0.00022 0.00004 0.00026 2.80525 R8 2.64862 0.00002 0.00004 -0.00004 0.00000 2.64863 R9 2.83873 -0.00008 -0.00062 0.00025 -0.00037 2.83836 R10 2.63747 -0.00008 -0.00020 -0.00001 -0.00021 2.63726 R11 2.05907 -0.00003 -0.00016 0.00001 -0.00015 2.05892 R12 2.05667 0.00001 0.00004 0.00001 0.00005 2.05672 R13 2.10561 -0.00047 -0.00219 0.00003 -0.00217 2.10344 R14 3.48170 -0.00073 0.00152 -0.00050 0.00102 3.48272 R15 2.09043 0.00002 -0.00021 0.00017 -0.00004 2.09039 R16 2.09487 0.00006 -0.00019 0.00017 -0.00001 2.09486 R17 2.70900 -0.00035 0.00051 -0.00016 0.00035 2.70935 R18 2.09284 -0.00005 -0.00041 0.00006 -0.00035 2.09249 R19 3.16891 0.00032 -0.00379 -0.00063 -0.00443 3.16448 R20 2.76932 0.00024 0.00004 0.00033 0.00037 2.76969 A1 2.09734 0.00003 0.00017 -0.00001 0.00017 2.09751 A2 2.09272 -0.00001 0.00005 -0.00002 0.00004 2.09275 A3 2.09312 -0.00002 -0.00023 0.00002 -0.00020 2.09292 A4 2.10205 -0.00005 -0.00037 -0.00010 -0.00047 2.10158 A5 2.08879 0.00001 0.00013 0.00003 0.00016 2.08895 A6 2.09231 0.00004 0.00024 0.00006 0.00031 2.09262 A7 2.08011 0.00000 0.00027 0.00008 0.00035 2.08046 A8 2.08590 0.00000 0.00011 0.00035 0.00047 2.08636 A9 2.11673 0.00000 -0.00040 -0.00042 -0.00083 2.11590 A10 2.09510 -0.00001 0.00002 -0.00012 -0.00010 2.09499 A11 2.08852 -0.00013 -0.00110 0.00008 -0.00102 2.08750 A12 2.09903 0.00015 0.00107 0.00003 0.00110 2.10013 A13 2.10007 -0.00001 -0.00027 0.00006 -0.00021 2.09986 A14 2.09256 -0.00001 -0.00009 -0.00008 -0.00017 2.09239 A15 2.09055 0.00003 0.00035 0.00003 0.00038 2.09093 A16 2.09153 0.00004 0.00017 0.00009 0.00026 2.09179 A17 2.09577 -0.00003 -0.00025 -0.00001 -0.00027 2.09550 A18 2.09587 -0.00002 0.00008 -0.00008 0.00001 2.09588 A19 1.91504 -0.00005 -0.00005 0.00023 0.00018 1.91523 A20 1.99755 0.00012 -0.00140 -0.00043 -0.00185 1.99570 A21 1.95524 -0.00008 -0.00017 -0.00012 -0.00029 1.95495 A22 1.89067 0.00000 0.00180 -0.00039 0.00142 1.89209 A23 1.83007 0.00008 0.00110 0.00032 0.00142 1.83148 A24 1.86660 -0.00008 -0.00100 0.00045 -0.00055 1.86605 A25 1.97732 0.00001 0.00037 0.00011 0.00048 1.97780 A26 1.90147 0.00000 -0.00038 0.00001 -0.00037 1.90109 A27 1.96423 0.00002 0.00117 -0.00019 0.00097 1.96520 A28 1.79517 0.00002 0.00028 -0.00023 0.00004 1.79521 A29 1.90239 -0.00001 -0.00099 0.00029 -0.00070 1.90170 A30 1.91541 -0.00004 -0.00057 0.00002 -0.00055 1.91486 A31 1.77979 -0.00009 -0.00086 0.00029 -0.00059 1.77920 A32 1.80243 -0.00009 -0.00115 0.00038 -0.00077 1.80167 A33 1.90824 0.00006 0.00154 0.00101 0.00256 1.91079 A34 2.07352 0.00012 0.00230 0.00079 0.00308 2.07660 D1 -0.00447 0.00000 0.00021 -0.00015 0.00006 -0.00441 D2 -3.13737 -0.00001 0.00002 0.00009 0.00011 -3.13726 D3 3.13546 0.00001 0.00024 -0.00006 0.00018 3.13563 D4 0.00255 0.00000 0.00005 0.00018 0.00023 0.00278 D5 -0.01011 0.00000 -0.00014 -0.00020 -0.00034 -0.01045 D6 3.13708 0.00000 -0.00041 0.00014 -0.00027 3.13681 D7 3.13315 0.00000 -0.00017 -0.00029 -0.00046 3.13269 D8 -0.00284 -0.00001 -0.00044 0.00005 -0.00039 -0.00323 D9 0.01638 -0.00001 -0.00006 0.00026 0.00021 0.01658 D10 -3.09351 -0.00001 0.00042 0.00012 0.00054 -3.09297 D11 -3.13392 0.00000 0.00013 0.00002 0.00015 -3.13377 D12 0.03938 0.00000 0.00061 -0.00013 0.00048 0.03986 D13 -0.01385 0.00002 -0.00016 -0.00003 -0.00019 -0.01404 D14 3.09246 0.00002 -0.00053 -0.00052 -0.00105 3.09141 D15 3.09546 0.00002 -0.00064 0.00014 -0.00050 3.09496 D16 -0.08141 0.00002 -0.00101 -0.00035 -0.00136 -0.08277 D17 1.60806 0.00005 0.00389 0.00275 0.00664 1.61470 D18 -2.54575 0.00010 0.00521 0.00211 0.00732 -2.53843 D19 -0.41706 0.00003 0.00266 0.00229 0.00495 -0.41211 D20 -1.50115 0.00005 0.00436 0.00259 0.00696 -1.49419 D21 0.62823 0.00010 0.00569 0.00195 0.00764 0.63587 D22 2.75692 0.00003 0.00314 0.00213 0.00527 2.76219 D23 -0.00055 -0.00001 0.00023 -0.00032 -0.00009 -0.00064 D24 3.13914 -0.00001 -0.00002 0.00000 -0.00003 3.13911 D25 -3.10665 -0.00001 0.00065 0.00017 0.00082 -3.10583 D26 0.03304 0.00000 0.00039 0.00049 0.00088 0.03392 D27 -2.79885 0.00001 -0.00108 0.00042 -0.00066 -2.79951 D28 -0.81228 0.00004 -0.00077 0.00020 -0.00057 -0.81285 D29 1.31619 0.00001 -0.00098 0.00010 -0.00089 1.31531 D30 0.30739 0.00001 -0.00147 -0.00008 -0.00155 0.30584 D31 2.29396 0.00004 -0.00116 -0.00030 -0.00146 2.29250 D32 -1.86076 0.00000 -0.00137 -0.00040 -0.00177 -1.86253 D33 0.01261 0.00000 -0.00008 0.00044 0.00036 0.01296 D34 -3.13459 0.00001 0.00019 0.00010 0.00028 -3.13430 D35 -3.12708 0.00000 0.00017 0.00011 0.00029 -3.12679 D36 0.00891 0.00000 0.00044 -0.00023 0.00022 0.00913 D37 -0.30243 -0.00017 -0.00704 -0.00302 -0.01005 -0.31248 D38 -2.28229 -0.00017 -0.00801 -0.00434 -0.01235 -2.29464 D39 1.84019 -0.00014 -0.00671 -0.00331 -0.01002 1.83017 D40 -0.13967 -0.00015 -0.00769 -0.00463 -0.01232 -0.15199 D41 -2.47885 -0.00009 -0.00508 -0.00291 -0.00799 -2.48684 D42 1.82448 -0.00010 -0.00606 -0.00423 -0.01029 1.81419 D43 1.13472 -0.00004 -0.00080 -0.00172 -0.00252 1.13220 D44 -3.04578 -0.00001 -0.00040 -0.00171 -0.00212 -3.04790 D45 -1.02306 -0.00003 -0.00164 -0.00149 -0.00313 -1.02619 D46 -0.55899 0.00011 0.00502 0.00275 0.00778 -0.55121 D47 1.34083 -0.00001 0.00389 0.00365 0.00754 1.34837 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.024596 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-4.970443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684087 -1.076104 0.156337 2 6 0 -4.290646 -1.100792 0.093907 3 6 0 -3.562163 0.095989 -0.029507 4 6 0 -4.255042 1.320904 -0.069001 5 6 0 -5.654969 1.337461 -0.002712 6 6 0 -6.369370 0.143161 0.101814 7 1 0 -1.799934 0.024150 -1.232792 8 1 0 -6.240256 -2.008278 0.246298 9 1 0 -3.766067 -2.053707 0.132914 10 6 0 -2.084092 0.043293 -0.156751 11 6 0 -3.483614 2.607953 -0.135235 12 1 0 -6.188610 2.286936 -0.031140 13 1 0 -7.456703 0.159931 0.146187 14 1 0 -4.075307 3.490925 0.179645 15 16 0 -1.201391 1.443621 0.653485 16 8 0 -2.428756 2.568270 0.834959 17 8 0 -0.270981 1.898576 -0.383580 18 1 0 -3.059749 2.798730 -1.140248 19 1 0 -1.664609 -0.889097 0.265544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395057 0.000000 3 C 2.431235 1.406487 0.000000 4 C 2.799749 2.427431 1.407856 0.000000 5 C 2.418974 2.795673 2.433476 1.401593 0.000000 6 C 1.399712 2.422514 2.810673 2.426239 1.395580 7 H 4.269295 3.037971 2.135065 3.010571 4.254312 8 H 1.089205 2.155860 3.417045 3.888952 3.405662 9 H 2.152918 1.088463 2.165445 3.415826 3.884117 10 C 3.782993 2.498128 1.484473 2.520518 3.801284 11 C 4.301089 3.802447 2.515415 1.501993 2.519225 12 H 3.405837 3.885177 3.420303 2.161789 1.089534 13 H 2.161030 3.408236 3.899026 3.412447 2.157543 14 H 4.842155 4.597563 3.439861 2.191602 2.676937 15 S 5.166307 4.041122 2.802826 3.140355 4.502913 16 O 4.933474 4.180647 2.853784 2.389223 3.553172 17 O 6.200157 5.038047 3.769160 4.037996 5.426531 18 H 4.856194 4.271361 2.964957 2.181803 3.188175 19 H 4.025307 2.640141 2.158277 3.421457 4.577389 6 7 8 9 10 6 C 0.000000 7 H 4.761835 0.000000 8 H 2.160148 5.102443 0.000000 9 H 3.406521 3.169908 2.477203 0.000000 10 C 4.294232 1.113092 4.652429 2.703767 0.000000 11 C 3.802496 3.273446 5.390199 4.677902 2.921747 12 H 2.155486 5.081795 4.304475 4.973611 4.679399 13 H 1.088367 5.824006 2.488151 4.303622 5.382408 14 H 4.059101 4.380733 5.910388 5.553445 3.995530 15 S 5.357569 2.435404 6.121403 4.368050 1.842977 16 O 4.684772 3.338197 5.984885 4.862504 2.734555 17 O 6.364545 2.563657 7.161879 5.301221 2.604016 18 H 4.421351 3.048606 5.928361 5.066160 3.084089 19 H 4.819454 1.759927 4.710572 2.406249 1.106188 11 12 13 14 15 11 C 0.000000 12 H 2.725966 0.000000 13 H 4.675195 2.482671 0.000000 14 H 1.108552 2.441326 4.746628 0.000000 15 S 2.680726 5.104140 6.405790 3.560248 0.000000 16 O 1.433728 3.868562 5.617362 1.997963 1.674573 17 O 3.299379 5.940823 7.412027 4.162414 1.465657 18 H 1.107298 3.358842 5.286906 1.803499 2.916727 19 H 3.962166 5.535502 5.887534 5.000343 2.409697 16 17 18 19 16 O 0.000000 17 O 2.566967 0.000000 18 H 2.086314 3.026559 0.000000 19 H 3.586299 3.183501 4.186017 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 -3.010389 -0.916233 0.137726 2 6 0 -1.738697 -1.482998 0.049633 3 6 0 -0.607023 -0.667950 -0.132622 4 6 0 -0.770726 0.728486 -0.204911 5 6 0 -2.051425 1.290392 -0.112534 6 6 0 -3.169775 0.471635 0.050488 7 1 0 0.949204 -1.452715 -1.365831 8 1 0 -3.881692 -1.555620 0.273308 9 1 0 -1.624379 -2.563500 0.114422 10 6 0 0.729643 -1.295205 -0.286036 11 6 0 0.437396 1.611490 -0.334254 12 1 0 -2.175084 2.371542 -0.166449 13 1 0 -4.163215 0.911478 0.114983 14 1 0 0.245520 2.663345 -0.041556 15 16 0 2.112498 -0.327352 0.453921 16 8 0 1.424747 1.190804 0.616396 17 8 0 3.112594 -0.298800 -0.617126 18 1 0 0.869431 1.594822 -1.353655 19 1 0 0.767504 -2.305472 0.162937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238839 0.6881051 0.5673036 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 341.1527797750 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000102 -0.000219 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) = -0.789018818481E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.000000392 0.000030708 -0.000000429 2 6 -0.000010705 0.000022887 0.000041436 3 6 0.000049849 -0.000126406 0.000086929 4 6 -0.000013569 0.000013374 -0.000077200 5 6 -0.000007736 -0.000024868 0.000004348 6 6 0.000014372 -0.000014251 0.000001608 7 1 -0.000063765 0.000167044 0.000008939 8 1 -0.000004070 -0.000007145 0.000001757 9 1 -0.000000912 0.000006716 0.000000779 10 6 0.000291099 0.000623131 0.000320478 11 6 0.000244906 -0.000070071 0.000214086 12 1 -0.000005656 0.000007485 -0.000000372 13 1 -0.000008495 0.000001418 -0.000001491 14 1 -0.000049317 0.000023725 0.000059301 15 16 0.000289108 -0.001350020 -0.000250407 16 8 -0.000920665 0.000853732 -0.000287653 17 8 0.000095193 -0.000079015 0.000017289 18 1 0.000000427 -0.000033454 -0.000025014 19 1 0.000099546 -0.000044989 -0.000114383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350020 RMS 0.000278860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021020 RMS 0.000138819 Search for a local minimum. Step number 19 out of a maximum of 111 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 12 13 14 15 16 17 18 19 DE= -8.60D-06 DEPred=-4.97D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 4.8038D+00 1.0142D-01 Trust test= 1.73D+00 RLast= 3.38D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00606 0.01790 0.01920 0.01969 Eigenvalues --- 0.02027 0.02089 0.02142 0.02158 0.02202 Eigenvalues --- 0.02297 0.05243 0.05587 0.06835 0.07845 Eigenvalues --- 0.08389 0.09447 0.11671 0.12174 0.12499 Eigenvalues --- 0.14461 0.15979 0.16001 0.16009 0.16054 Eigenvalues --- 0.18918 0.21311 0.22001 0.22632 0.23962 Eigenvalues --- 0.24264 0.33484 0.33661 0.33684 0.33732 Eigenvalues --- 0.34488 0.36455 0.37254 0.37842 0.38844 Eigenvalues --- 0.39246 0.39453 0.40169 0.42177 0.44150 Eigenvalues --- 0.44355 0.48456 0.48801 0.53383 0.55589 Eigenvalues --- 0.84651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.75290373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69803 -0.59222 -0.35484 0.31314 -0.06411 Iteration 1 RMS(Cart)= 0.00477998 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63628 0.00000 -0.00009 0.00002 -0.00007 2.63621 R2 2.64507 -0.00003 0.00011 -0.00005 0.00006 2.64513 R3 2.05830 0.00001 0.00007 -0.00003 0.00004 2.05834 R4 2.65788 -0.00001 0.00010 -0.00014 -0.00004 2.65783 R5 2.05690 -0.00001 -0.00015 0.00000 -0.00015 2.05675 R6 2.66046 0.00004 0.00025 -0.00019 0.00005 2.66052 R7 2.80525 0.00002 0.00023 -0.00006 0.00017 2.80541 R8 2.64863 0.00001 -0.00001 0.00003 0.00002 2.64865 R9 2.83836 -0.00002 -0.00032 -0.00001 -0.00033 2.83803 R10 2.63726 -0.00001 -0.00016 0.00002 -0.00015 2.63712 R11 2.05892 0.00001 -0.00012 0.00004 -0.00008 2.05884 R12 2.05672 0.00001 0.00007 -0.00001 0.00006 2.05677 R13 2.10344 -0.00003 -0.00191 0.00026 -0.00165 2.10179 R14 3.48272 -0.00076 -0.00012 -0.00003 -0.00016 3.48256 R15 2.09039 0.00003 0.00010 0.00000 0.00011 2.09050 R16 2.09486 0.00006 0.00007 0.00009 0.00016 2.09502 R17 2.70935 -0.00035 -0.00008 -0.00018 -0.00025 2.70910 R18 2.09249 0.00002 -0.00027 0.00004 -0.00023 2.09226 R19 3.16448 0.00102 -0.00251 0.00013 -0.00239 3.16210 R20 2.76969 0.00002 0.00037 -0.00023 0.00014 2.76983 A1 2.09751 0.00001 0.00015 0.00002 0.00016 2.09767 A2 2.09275 -0.00001 0.00002 0.00001 0.00003 2.09278 A3 2.09292 -0.00001 -0.00017 -0.00002 -0.00019 2.09273 A4 2.10158 0.00002 -0.00039 0.00000 -0.00040 2.10119 A5 2.08895 -0.00001 0.00012 0.00005 0.00017 2.08912 A6 2.09262 -0.00001 0.00027 -0.00005 0.00022 2.09284 A7 2.08046 -0.00003 0.00029 0.00002 0.00031 2.08077 A8 2.08636 0.00001 0.00034 0.00049 0.00084 2.08720 A9 2.11590 0.00003 -0.00064 -0.00051 -0.00116 2.11475 A10 2.09499 0.00001 -0.00008 0.00006 -0.00002 2.09497 A11 2.08750 -0.00003 -0.00097 -0.00024 -0.00122 2.08628 A12 2.10013 0.00002 0.00103 0.00018 0.00121 2.10134 A13 2.09986 0.00000 -0.00017 -0.00005 -0.00023 2.09963 A14 2.09239 0.00000 -0.00016 0.00008 -0.00008 2.09231 A15 2.09093 0.00000 0.00033 -0.00003 0.00031 2.09124 A16 2.09179 -0.00001 0.00020 -0.00003 0.00017 2.09196 A17 2.09550 0.00000 -0.00020 0.00000 -0.00020 2.09530 A18 2.09588 0.00000 0.00000 0.00003 0.00003 2.09591 A19 1.91523 -0.00002 0.00009 0.00008 0.00018 1.91540 A20 1.99570 0.00016 -0.00099 -0.00049 -0.00151 1.99419 A21 1.95495 -0.00002 -0.00039 0.00018 -0.00021 1.95475 A22 1.89209 -0.00007 0.00091 -0.00008 0.00083 1.89293 A23 1.83148 0.00002 0.00112 0.00005 0.00117 1.83266 A24 1.86605 -0.00008 -0.00052 0.00031 -0.00021 1.86583 A25 1.97780 0.00002 0.00029 -0.00007 0.00022 1.97802 A26 1.90109 -0.00001 -0.00035 -0.00006 -0.00042 1.90068 A27 1.96520 -0.00007 0.00073 -0.00020 0.00053 1.96574 A28 1.79521 -0.00001 0.00002 -0.00011 -0.00009 1.79512 A29 1.90170 0.00004 -0.00052 0.00027 -0.00025 1.90144 A30 1.91486 0.00004 -0.00026 0.00019 -0.00006 1.91480 A31 1.77920 -0.00009 -0.00069 -0.00028 -0.00100 1.77820 A32 1.80167 -0.00004 -0.00076 -0.00019 -0.00095 1.80072 A33 1.91079 0.00003 0.00195 -0.00034 0.00162 1.91241 A34 2.07660 -0.00005 0.00192 0.00060 0.00251 2.07911 D1 -0.00441 0.00001 0.00004 0.00012 0.00017 -0.00424 D2 -3.13726 0.00000 0.00015 -0.00001 0.00014 -3.13712 D3 3.13563 0.00001 0.00009 0.00008 0.00018 3.13581 D4 0.00278 0.00000 0.00020 -0.00005 0.00015 0.00293 D5 -0.01045 0.00000 -0.00026 -0.00010 -0.00037 -0.01082 D6 3.13681 0.00000 -0.00024 -0.00018 -0.00041 3.13640 D7 3.13269 0.00000 -0.00031 -0.00007 -0.00038 3.13231 D8 -0.00323 0.00000 -0.00029 -0.00014 -0.00042 -0.00365 D9 0.01658 -0.00001 0.00014 0.00006 0.00020 0.01679 D10 -3.09297 0.00000 0.00053 0.00012 0.00064 -3.09233 D11 -3.13377 -0.00001 0.00003 0.00020 0.00023 -3.13354 D12 0.03986 0.00001 0.00042 0.00025 0.00067 0.04053 D13 -0.01404 0.00001 -0.00011 -0.00026 -0.00037 -0.01442 D14 3.09141 0.00003 -0.00073 -0.00035 -0.00108 3.09034 D15 3.09496 -0.00001 -0.00049 -0.00030 -0.00078 3.09417 D16 -0.08277 0.00002 -0.00110 -0.00039 -0.00149 -0.08426 D17 1.61470 0.00007 0.00450 0.00361 0.00811 1.62280 D18 -2.53843 0.00007 0.00505 0.00321 0.00826 -2.53017 D19 -0.41211 0.00007 0.00329 0.00339 0.00667 -0.40543 D20 -1.49419 0.00009 0.00487 0.00365 0.00853 -1.48566 D21 0.63587 0.00008 0.00542 0.00326 0.00868 0.64455 D22 2.76219 0.00009 0.00366 0.00344 0.00709 2.76928 D23 -0.00064 0.00000 -0.00011 0.00028 0.00017 -0.00047 D24 3.13911 0.00000 -0.00003 0.00014 0.00010 3.13922 D25 -3.10583 -0.00002 0.00056 0.00038 0.00094 -3.10490 D26 0.03392 -0.00002 0.00063 0.00024 0.00087 0.03479 D27 -2.79951 -0.00001 -0.00054 -0.00061 -0.00115 -2.80066 D28 -0.81285 -0.00003 -0.00057 -0.00083 -0.00139 -0.81425 D29 1.31531 -0.00003 -0.00065 -0.00076 -0.00141 1.31389 D30 0.30584 0.00001 -0.00118 -0.00071 -0.00189 0.30395 D31 2.29250 0.00000 -0.00121 -0.00093 -0.00213 2.29037 D32 -1.86253 -0.00001 -0.00129 -0.00086 -0.00215 -1.86468 D33 0.01296 -0.00001 0.00029 -0.00010 0.00020 0.01316 D34 -3.13430 0.00000 0.00026 -0.00003 0.00024 -3.13406 D35 -3.12679 -0.00001 0.00022 0.00004 0.00026 -3.12653 D36 0.00913 0.00000 0.00019 0.00011 0.00031 0.00944 D37 -0.31248 -0.00011 -0.00667 -0.00435 -0.01101 -0.32350 D38 -2.29464 -0.00010 -0.00828 -0.00382 -0.01210 -2.30674 D39 1.83017 -0.00009 -0.00655 -0.00464 -0.01120 1.81898 D40 -0.15199 -0.00008 -0.00817 -0.00411 -0.01228 -0.16427 D41 -2.48684 -0.00013 -0.00509 -0.00447 -0.00956 -2.49639 D42 1.81419 -0.00012 -0.00670 -0.00394 -0.01064 1.80355 D43 1.13220 -0.00010 -0.00098 -0.00109 -0.00208 1.13013 D44 -3.04790 -0.00009 -0.00079 -0.00127 -0.00206 -3.04996 D45 -1.02619 -0.00003 -0.00149 -0.00093 -0.00242 -1.02861 D46 -0.55121 0.00009 0.00469 0.00341 0.00810 -0.54311 D47 1.34837 0.00001 0.00421 0.00295 0.00715 1.35552 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.025789 0.001800 NO RMS Displacement 0.004783 0.001200 NO Predicted change in Energy=-4.251061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683789 -1.076239 0.158902 2 6 0 -4.290453 -1.100760 0.094864 3 6 0 -3.562814 0.096266 -0.030869 4 6 0 -4.256064 1.320991 -0.070792 5 6 0 -5.655938 1.337223 -0.003071 6 6 0 -6.369576 0.142739 0.103508 7 1 0 -1.802307 0.034327 -1.236414 8 1 0 -6.239717 -2.008394 0.250826 9 1 0 -3.765533 -2.053375 0.134429 10 6 0 -2.084816 0.045457 -0.160732 11 6 0 -3.483539 2.607125 -0.138084 12 1 0 -6.189778 2.286523 -0.031937 13 1 0 -7.456911 0.158951 0.148784 14 1 0 -4.074490 3.491211 0.175353 15 16 0 -1.204249 1.441284 0.659342 16 8 0 -2.429791 2.567259 0.833109 17 8 0 -0.263956 1.893843 -0.369932 18 1 0 -3.058474 2.796671 -1.142688 19 1 0 -1.664149 -0.889179 0.255528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395022 0.000000 3 C 2.430909 1.406464 0.000000 4 C 2.799619 2.427653 1.407885 0.000000 5 C 2.419051 2.796051 2.433498 1.401605 0.000000 6 C 1.399743 2.422626 2.810361 2.426023 1.395503 7 H 4.271553 3.041643 2.134610 3.005844 4.250781 8 H 1.089229 2.155865 3.416835 3.888845 3.405644 9 H 2.152928 1.088385 2.165497 3.416003 3.884416 10 C 3.783249 2.498795 1.484561 2.519800 3.800845 11 C 4.300752 3.801813 2.514396 1.501820 2.519959 12 H 3.405967 3.885512 3.420259 2.161716 1.089491 13 H 2.160962 3.408259 3.898743 3.412326 2.157519 14 H 4.842697 4.597752 3.439475 2.191669 2.678148 15 S 5.162813 4.037980 2.801480 3.140245 4.501905 16 O 4.931342 4.178688 2.852368 2.388618 3.552493 17 O 6.202873 5.039480 3.772096 4.044078 5.433036 18 H 4.856526 4.270746 2.963559 2.181929 3.189911 19 H 4.025150 2.639707 2.158252 3.421894 4.578003 6 7 8 9 10 6 C 0.000000 7 H 4.760996 0.000000 8 H 2.160079 5.106387 0.000000 9 H 3.406598 3.176785 2.477328 0.000000 10 C 4.294002 1.112217 4.653051 2.705000 0.000000 11 C 3.802731 3.263764 5.389877 4.676969 2.918747 12 H 2.155570 5.076717 4.304505 4.973867 4.678641 13 H 1.088398 5.823130 2.487841 4.303586 5.382200 14 H 4.060153 4.371035 5.910970 5.553338 3.993117 15 S 5.354976 2.435383 6.117442 4.364442 1.842893 16 O 4.683216 3.330527 5.982574 4.860311 2.732438 17 O 6.369388 2.564199 7.163973 5.300561 2.603042 18 H 4.422641 3.035998 5.928814 5.064968 3.079192 19 H 4.819648 1.760068 4.710466 2.405376 1.106244 11 12 13 14 15 11 C 0.000000 12 H 2.727230 0.000000 13 H 4.675845 2.482912 0.000000 14 H 1.108637 2.443090 4.748204 0.000000 15 S 2.681461 5.103704 6.403188 3.560159 0.000000 16 O 1.433594 3.868414 5.616065 1.997841 1.673310 17 O 3.305789 5.948429 7.417379 4.167624 1.465731 18 H 1.107175 3.361411 5.288829 1.803304 2.919338 19 H 3.960965 5.536158 5.887789 5.000399 2.409487 16 17 18 19 16 O 0.000000 17 O 2.567419 0.000000 18 H 2.086060 3.036706 0.000000 19 H 3.587028 3.177569 4.181463 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 -3.008795 -0.918332 0.140478 2 6 0 -1.736813 -1.483837 0.049088 3 6 0 -0.606720 -0.667216 -0.135735 4 6 0 -0.772041 0.729112 -0.206975 5 6 0 -2.053136 1.289619 -0.111465 6 6 0 -3.169979 0.469397 0.053843 7 1 0 0.951193 -1.439840 -1.373684 8 1 0 -3.879165 -1.558572 0.278205 9 1 0 -1.621118 -2.564149 0.113295 10 6 0 0.730887 -1.291553 -0.293637 11 6 0 0.435873 1.611913 -0.337629 12 1 0 -2.177979 2.370625 -0.164678 13 1 0 -4.163901 0.907890 0.120576 14 1 0 0.244486 2.664038 -0.045265 15 16 0 2.110250 -0.326341 0.456015 16 8 0 1.423366 1.191417 0.612757 17 8 0 3.117784 -0.301818 -0.608240 18 1 0 0.867639 1.594962 -1.357006 19 1 0 0.769989 -2.304899 0.148379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252791 0.6880768 0.5673027 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 341.1627360963 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000107 -0.000246 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) = -0.789091767681E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048822 0.000003061 0.000005141 2 6 -0.000002121 0.000102332 0.000041046 3 6 0.000093774 -0.000175353 0.000022950 4 6 -0.000049362 -0.000099988 -0.000065542 5 6 0.000098050 0.000049890 0.000002442 6 6 -0.000044123 -0.000062671 0.000002599 7 1 0.000088370 0.000120867 -0.000326718 8 1 0.000003645 -0.000007931 -0.000004284 9 1 0.000020719 -0.000015995 -0.000001840 10 6 0.000011684 0.000435004 0.000797063 11 6 0.000137813 0.000066650 0.000137832 12 1 -0.000025009 0.000016055 -0.000002119 13 1 -0.000001647 0.000009386 0.000004709 14 1 -0.000047177 -0.000005534 0.000058042 15 16 0.000649201 -0.001538119 -0.000459602 16 8 -0.001077513 0.001253643 -0.000045704 17 8 0.000052875 -0.000038109 0.000113199 18 1 0.000011044 -0.000056666 -0.000072929 19 1 0.000128597 -0.000056521 -0.000206286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538119 RMS 0.000348286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424980 RMS 0.000167927 Search for a local minimum. Step number 20 out of a maximum of 111 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 12 13 14 15 16 17 18 19 20 DE= -7.29D-06 DEPred=-4.25D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.8038D+00 1.0868D-01 Trust test= 1.72D+00 RLast= 3.62D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.00571 0.01778 0.01920 0.01970 Eigenvalues --- 0.02027 0.02092 0.02143 0.02159 0.02201 Eigenvalues --- 0.02297 0.05453 0.05560 0.06865 0.07843 Eigenvalues --- 0.08428 0.09365 0.11648 0.12218 0.12684 Eigenvalues --- 0.14802 0.15974 0.16002 0.16014 0.16054 Eigenvalues --- 0.19018 0.20359 0.22001 0.22648 0.23700 Eigenvalues --- 0.24424 0.29387 0.33661 0.33682 0.33711 Eigenvalues --- 0.33799 0.36671 0.37264 0.37859 0.38722 Eigenvalues --- 0.38898 0.39443 0.40091 0.42112 0.43919 Eigenvalues --- 0.44404 0.47402 0.48471 0.52003 0.55360 Eigenvalues --- 0.91289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.99969011D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.37451 -4.05389 -0.27078 1.52058 -0.57042 Iteration 1 RMS(Cart)= 0.01201232 RMS(Int)= 0.00009623 Iteration 2 RMS(Cart)= 0.00011638 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 0.00004 0.00001 0.00002 0.00003 2.63624 R2 2.64513 -0.00002 0.00003 0.00012 0.00015 2.64528 R3 2.05834 0.00000 0.00006 0.00000 0.00006 2.05840 R4 2.65783 -0.00004 -0.00019 -0.00015 -0.00034 2.65750 R5 2.05675 0.00002 -0.00007 -0.00003 -0.00011 2.05664 R6 2.66052 0.00011 0.00003 0.00031 0.00034 2.66086 R7 2.80541 0.00001 -0.00015 -0.00003 -0.00019 2.80523 R8 2.64865 -0.00003 0.00005 -0.00028 -0.00023 2.64842 R9 2.83803 0.00010 0.00004 0.00011 0.00015 2.83818 R10 2.63712 0.00005 -0.00011 0.00011 0.00000 2.63712 R11 2.05884 0.00003 0.00006 -0.00010 -0.00004 2.05880 R12 2.05677 0.00000 0.00007 -0.00001 0.00006 2.05684 R13 2.10179 0.00034 -0.00091 0.00000 -0.00091 2.10087 R14 3.48256 -0.00059 -0.00174 -0.00026 -0.00201 3.48055 R15 2.09050 0.00002 0.00041 -0.00025 0.00017 2.09067 R16 2.09502 0.00004 0.00073 -0.00028 0.00044 2.09546 R17 2.70910 -0.00019 -0.00127 0.00022 -0.00104 2.70806 R18 2.09226 0.00006 0.00003 -0.00021 -0.00018 2.09208 R19 3.16210 0.00142 -0.00114 0.00065 -0.00049 3.16160 R20 2.76983 -0.00006 0.00006 0.00005 0.00011 2.76994 A1 2.09767 0.00000 0.00018 0.00006 0.00024 2.09792 A2 2.09278 -0.00001 0.00001 -0.00009 -0.00008 2.09270 A3 2.09273 0.00001 -0.00020 0.00003 -0.00016 2.09257 A4 2.10119 0.00005 -0.00041 -0.00025 -0.00067 2.10052 A5 2.08912 -0.00001 0.00031 0.00004 0.00036 2.08948 A6 2.09284 -0.00004 0.00010 0.00020 0.00031 2.09315 A7 2.08077 -0.00006 0.00036 0.00019 0.00055 2.08132 A8 2.08720 0.00001 0.00230 0.00040 0.00273 2.08993 A9 2.11475 0.00004 -0.00267 -0.00059 -0.00330 2.11145 A10 2.09497 0.00001 -0.00005 0.00005 0.00001 2.09498 A11 2.08628 0.00007 -0.00153 -0.00055 -0.00211 2.08417 A12 2.10134 -0.00008 0.00153 0.00050 0.00205 2.10339 A13 2.09963 0.00002 -0.00022 -0.00021 -0.00044 2.09920 A14 2.09231 0.00001 -0.00001 0.00007 0.00007 2.09238 A15 2.09124 -0.00002 0.00023 0.00013 0.00037 2.09161 A16 2.09196 -0.00002 0.00013 0.00015 0.00028 2.09224 A17 2.09530 0.00002 -0.00015 -0.00005 -0.00020 2.09510 A18 2.09591 0.00000 0.00002 -0.00010 -0.00008 2.09583 A19 1.91540 -0.00001 0.00080 -0.00042 0.00039 1.91579 A20 1.99419 0.00013 -0.00230 -0.00096 -0.00332 1.99087 A21 1.95475 0.00003 0.00011 0.00062 0.00077 1.95551 A22 1.89293 -0.00010 -0.00079 0.00106 0.00029 1.89321 A23 1.83266 -0.00004 0.00145 -0.00074 0.00070 1.83335 A24 1.86583 -0.00004 0.00099 0.00049 0.00152 1.86735 A25 1.97802 0.00004 -0.00023 0.00013 -0.00008 1.97794 A26 1.90068 -0.00003 -0.00007 -0.00036 -0.00044 1.90023 A27 1.96574 -0.00011 -0.00056 0.00041 -0.00015 1.96559 A28 1.79512 -0.00003 -0.00062 0.00021 -0.00040 1.79473 A29 1.90144 0.00006 0.00095 -0.00033 0.00062 1.90206 A30 1.91480 0.00009 0.00055 -0.00010 0.00045 1.91525 A31 1.77820 -0.00002 -0.00146 0.00014 -0.00142 1.77678 A32 1.80072 0.00006 -0.00128 0.00040 -0.00087 1.79985 A33 1.91241 0.00000 0.00173 0.00002 0.00177 1.91418 A34 2.07911 -0.00020 0.00429 -0.00039 0.00384 2.08295 D1 -0.00424 0.00001 0.00029 -0.00017 0.00012 -0.00412 D2 -3.13712 0.00001 0.00017 0.00017 0.00033 -3.13679 D3 3.13581 0.00000 0.00028 -0.00016 0.00012 3.13594 D4 0.00293 0.00000 0.00016 0.00018 0.00034 0.00327 D5 -0.01082 0.00000 -0.00070 0.00004 -0.00066 -0.01148 D6 3.13640 0.00000 -0.00057 -0.00001 -0.00058 3.13582 D7 3.13231 0.00001 -0.00069 0.00002 -0.00067 3.13164 D8 -0.00365 0.00000 -0.00055 -0.00003 -0.00058 -0.00424 D9 0.01679 -0.00001 0.00049 0.00025 0.00073 0.01752 D10 -3.09233 0.00002 0.00083 0.00041 0.00124 -3.09109 D11 -3.13354 -0.00001 0.00061 -0.00009 0.00052 -3.13302 D12 0.04053 0.00002 0.00096 0.00007 0.00102 0.04155 D13 -0.01442 0.00000 -0.00086 -0.00020 -0.00106 -0.01547 D14 3.09034 0.00003 -0.00227 -0.00026 -0.00253 3.08780 D15 3.09417 -0.00003 -0.00111 -0.00034 -0.00145 3.09273 D16 -0.08426 0.00000 -0.00252 -0.00041 -0.00292 -0.08719 D17 1.62280 0.00006 0.01819 0.00355 0.02175 1.64455 D18 -2.53017 0.00002 0.01614 0.00394 0.02007 -2.51010 D19 -0.40543 0.00009 0.01584 0.00436 0.02018 -0.38525 D20 -1.48566 0.00009 0.01848 0.00370 0.02218 -1.46348 D21 0.64455 0.00005 0.01643 0.00409 0.02051 0.66506 D22 2.76928 0.00012 0.01613 0.00451 0.02062 2.78990 D23 -0.00047 0.00001 0.00045 0.00006 0.00052 0.00005 D24 3.13922 0.00001 0.00029 0.00009 0.00038 3.13959 D25 -3.10490 -0.00002 0.00195 0.00015 0.00210 -3.10280 D26 0.03479 -0.00002 0.00178 0.00018 0.00196 0.03675 D27 -2.80066 -0.00004 -0.00142 -0.00225 -0.00366 -2.80432 D28 -0.81425 -0.00007 -0.00235 -0.00213 -0.00447 -0.81872 D29 1.31389 -0.00006 -0.00207 -0.00224 -0.00431 1.30958 D30 0.30395 -0.00001 -0.00287 -0.00232 -0.00519 0.29877 D31 2.29037 -0.00004 -0.00380 -0.00221 -0.00600 2.28437 D32 -1.86468 -0.00003 -0.00352 -0.00232 -0.00584 -1.87052 D33 0.01316 -0.00001 0.00032 0.00001 0.00034 0.01350 D34 -3.13406 0.00000 0.00019 0.00007 0.00026 -3.13381 D35 -3.12653 -0.00001 0.00049 -0.00001 0.00048 -3.12605 D36 0.00944 -0.00001 0.00036 0.00004 0.00040 0.00983 D37 -0.32350 -0.00003 -0.02210 -0.00493 -0.02703 -0.35053 D38 -2.30674 -0.00004 -0.02303 -0.00514 -0.02816 -2.33490 D39 1.81898 -0.00003 -0.02324 -0.00533 -0.02859 1.79039 D40 -0.16427 -0.00004 -0.02417 -0.00554 -0.02972 -0.19398 D41 -2.49639 -0.00014 -0.02146 -0.00545 -0.02690 -2.52330 D42 1.80355 -0.00015 -0.02239 -0.00566 -0.02803 1.77551 D43 1.13013 -0.00015 -0.00672 -0.00006 -0.00680 1.12333 D44 -3.04996 -0.00013 -0.00734 0.00004 -0.00732 -3.05728 D45 -1.02861 -0.00005 -0.00633 -0.00028 -0.00661 -1.03523 D46 -0.54311 0.00005 0.01772 0.00326 0.02098 -0.52212 D47 1.35552 0.00011 0.01622 0.00378 0.01999 1.37551 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.064957 0.001800 NO RMS Displacement 0.012030 0.001200 NO Predicted change in Energy=-4.641607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683380 -1.076582 0.165282 2 6 0 -4.290202 -1.100941 0.097561 3 6 0 -3.564122 0.096207 -0.033907 4 6 0 -4.257980 1.320757 -0.074937 5 6 0 -5.657567 1.336675 -0.003872 6 6 0 -6.369986 0.141926 0.107759 7 1 0 -1.807251 0.060499 -1.245506 8 1 0 -6.238740 -2.008649 0.261776 9 1 0 -3.764619 -2.053068 0.138492 10 6 0 -2.086576 0.050324 -0.169482 11 6 0 -3.483276 2.605521 -0.145071 12 1 0 -6.191870 2.285656 -0.033950 13 1 0 -7.457263 0.157471 0.155413 14 1 0 -4.073701 3.491735 0.164149 15 16 0 -1.211567 1.434417 0.673718 16 8 0 -2.432885 2.567273 0.829004 17 8 0 -0.247853 1.882915 -0.335559 18 1 0 -3.055369 2.790445 -1.149224 19 1 0 -1.662136 -0.890660 0.228478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395036 0.000000 3 C 2.430301 1.406286 0.000000 4 C 2.799411 2.428048 1.408064 0.000000 5 C 2.419316 2.796776 2.433552 1.401481 0.000000 6 C 1.399821 2.422876 2.809811 2.425612 1.395503 7 H 4.278744 3.052510 2.134442 2.994086 4.242077 8 H 1.089259 2.155853 3.416348 3.888667 3.405808 9 H 2.153111 1.088328 2.165480 3.416380 3.885085 10 C 3.784043 2.500538 1.484462 2.517525 3.799224 11 C 4.300542 3.801035 2.513076 1.501900 2.521398 12 H 3.406303 3.886217 3.420343 2.161629 1.089472 13 H 2.160936 3.408406 3.898223 3.411995 2.157499 14 H 4.843612 4.598259 3.439259 2.191863 2.679766 15 S 5.153710 4.029639 2.797508 3.139113 4.498399 16 O 4.927872 4.176174 2.851399 2.387862 3.550582 17 O 6.209220 5.042973 3.779015 4.057716 5.447330 18 H 4.856775 4.268744 2.960014 2.181822 3.193230 19 H 4.026035 2.639713 2.158773 3.423570 4.580227 6 7 8 9 10 6 C 0.000000 7 H 4.759885 0.000000 8 H 2.160074 5.117750 0.000000 9 H 3.406888 3.195920 2.477589 0.000000 10 C 4.293351 1.111734 4.654656 2.708309 0.000000 11 C 3.803462 3.239931 5.389682 4.675684 2.912113 12 H 2.155780 5.063998 4.304731 4.974516 4.676379 13 H 1.088432 5.821908 2.487607 4.303765 5.381572 14 H 4.061690 4.347103 5.911949 5.553470 3.987892 15 S 5.347909 2.434319 6.107116 4.355122 1.841830 16 O 4.680093 3.313446 5.978741 4.857764 2.729823 17 O 6.380289 2.565331 7.168808 5.299465 2.601321 18 H 4.425082 3.003277 5.929256 5.061706 3.067037 19 H 4.821271 1.760225 4.711296 2.404106 1.106333 11 12 13 14 15 11 C 0.000000 12 H 2.729678 0.000000 13 H 4.677159 2.483194 0.000000 14 H 1.108870 2.445508 4.750356 0.000000 15 S 2.683759 5.101844 6.395932 3.561464 0.000000 16 O 1.433042 3.867036 5.612954 1.997234 1.673049 17 O 3.320604 5.965275 7.429254 4.180326 1.465788 18 H 1.107079 3.366941 5.292571 1.803818 2.926010 19 H 3.959719 5.538622 5.889602 5.002516 2.409820 16 17 18 19 16 O 0.000000 17 O 2.568836 0.000000 18 H 2.085829 3.060688 0.000000 19 H 3.593325 3.164024 4.170095 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 -3.005207 -0.922931 0.147128 2 6 0 -1.732632 -1.485789 0.047790 3 6 0 -0.606032 -0.666100 -0.143322 4 6 0 -0.774701 0.730144 -0.211884 5 6 0 -2.056323 1.287778 -0.108754 6 6 0 -3.170105 0.464543 0.062134 7 1 0 0.957000 -1.407460 -1.393584 8 1 0 -3.873385 -1.565105 0.289833 9 1 0 -1.613994 -2.565815 0.110446 10 6 0 0.733618 -1.283051 -0.311653 11 6 0 0.432698 1.613268 -0.345988 12 1 0 -2.183830 2.368536 -0.160250 13 1 0 -4.164781 0.900494 0.134591 14 1 0 0.241235 2.665992 -0.054940 15 16 0 2.104109 -0.325277 0.460850 16 8 0 1.420743 1.195119 0.604026 17 8 0 3.129901 -0.308677 -0.586056 18 1 0 0.863019 1.594218 -1.365833 19 1 0 0.775937 -2.305141 0.109671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4269441 0.6881421 0.5673106 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 341.1663377687 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000263 -0.000520 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) = -0.789303771352E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 -0.000145883 0.000031461 0.000014085 2 6 0.000063225 0.000172526 0.000001983 3 6 0.000067160 -0.000122583 -0.000047847 4 6 -0.000055242 -0.000170275 -0.000013103 5 6 0.000187365 0.000125557 0.000002850 6 6 -0.000068792 -0.000165735 0.000009135 7 1 0.000183657 -0.000016214 -0.000546610 8 1 0.000006280 -0.000001062 -0.000010801 9 1 0.000030696 -0.000026670 0.000000126 10 6 -0.000321934 -0.000024627 0.000936642 11 6 -0.000151480 0.000090768 -0.000049033 12 1 -0.000037462 0.000011280 -0.000000751 13 1 0.000006772 0.000010769 0.000010405 14 1 -0.000007623 -0.000063322 -0.000016448 15 16 0.001044806 -0.001292810 -0.000464539 16 8 -0.000912046 0.001475772 0.000281593 17 8 -0.000057444 0.000002091 0.000238742 18 1 0.000018828 -0.000028231 -0.000062435 19 1 0.000149116 -0.000008694 -0.000283994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475772 RMS 0.000369576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001573075 RMS 0.000184828 Search for a local minimum. Step number 21 out of a maximum of 111 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 12 13 14 15 16 17 18 19 20 21 DE= -2.12D-05 DEPred=-4.64D-06 R= 4.57D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 4.8038D+00 2.7806D-01 Trust test= 4.57D+00 RLast= 9.27D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00104 0.00562 0.01784 0.01931 0.01969 Eigenvalues --- 0.02026 0.02094 0.02144 0.02159 0.02202 Eigenvalues --- 0.02298 0.05358 0.05609 0.06947 0.07831 Eigenvalues --- 0.08384 0.09348 0.11577 0.12070 0.12610 Eigenvalues --- 0.15591 0.15984 0.16002 0.16022 0.16103 Eigenvalues --- 0.18430 0.19547 0.22001 0.22635 0.23010 Eigenvalues --- 0.24572 0.26171 0.33660 0.33683 0.33703 Eigenvalues --- 0.33764 0.36770 0.37267 0.37736 0.38548 Eigenvalues --- 0.38865 0.39495 0.40062 0.42100 0.43650 Eigenvalues --- 0.44550 0.46067 0.48472 0.51847 0.55474 Eigenvalues --- 0.89902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.15597252D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.26411 -7.24766 3.34640 1.45946 -0.82230 Iteration 1 RMS(Cart)= 0.02441891 RMS(Int)= 0.00039547 Iteration 2 RMS(Cart)= 0.00047436 RMS(Int)= 0.00009011 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 0.00011 0.00033 0.00030 0.00065 2.63688 R2 2.64528 -0.00008 0.00024 -0.00056 -0.00028 2.64499 R3 2.05840 0.00000 -0.00006 0.00007 0.00001 2.05841 R4 2.65750 -0.00008 -0.00111 0.00006 -0.00107 2.65643 R5 2.05664 0.00004 0.00014 -0.00008 0.00006 2.05670 R6 2.66086 0.00013 0.00058 0.00009 0.00063 2.66149 R7 2.80523 0.00002 -0.00111 -0.00014 -0.00129 2.80393 R8 2.64842 -0.00005 -0.00084 0.00003 -0.00082 2.64759 R9 2.83818 0.00015 0.00124 -0.00033 0.00095 2.83913 R10 2.63712 0.00012 0.00057 0.00012 0.00071 2.63783 R11 2.05880 0.00003 0.00010 -0.00008 0.00003 2.05883 R12 2.05684 -0.00001 -0.00007 0.00005 -0.00002 2.05682 R13 2.10087 0.00058 0.00284 -0.00090 0.00194 2.10281 R14 3.48055 -0.00007 -0.00270 0.00092 -0.00185 3.47870 R15 2.09067 -0.00004 -0.00037 -0.00032 -0.00069 2.08998 R16 2.09546 -0.00005 0.00034 -0.00027 0.00008 2.09554 R17 2.70806 0.00015 -0.00129 0.00041 -0.00081 2.70725 R18 2.09208 0.00006 0.00003 -0.00022 -0.00019 2.09189 R19 3.16160 0.00157 0.00409 0.00114 0.00524 3.16684 R20 2.76994 -0.00020 -0.00067 -0.00015 -0.00081 2.76913 A1 2.09792 -0.00002 0.00022 0.00005 0.00028 2.09820 A2 2.09270 0.00000 -0.00033 0.00010 -0.00023 2.09247 A3 2.09257 0.00002 0.00011 -0.00015 -0.00005 2.09252 A4 2.10052 0.00008 -0.00077 -0.00002 -0.00083 2.09969 A5 2.08948 -0.00002 0.00054 -0.00008 0.00048 2.08996 A6 2.09315 -0.00005 0.00022 0.00011 0.00035 2.09350 A7 2.08132 -0.00007 0.00069 -0.00006 0.00069 2.08201 A8 2.08993 -0.00003 0.00573 0.00015 0.00607 2.09600 A9 2.11145 0.00009 -0.00641 -0.00009 -0.00675 2.10470 A10 2.09498 0.00001 0.00028 -0.00006 0.00024 2.09522 A11 2.08417 0.00016 -0.00285 -0.00040 -0.00340 2.08076 A12 2.10339 -0.00017 0.00250 0.00045 0.00310 2.10649 A13 2.09920 0.00003 -0.00076 0.00005 -0.00074 2.09845 A14 2.09238 0.00001 0.00066 0.00003 0.00070 2.09308 A15 2.09161 -0.00004 0.00011 -0.00008 0.00004 2.09165 A16 2.09224 -0.00003 0.00030 0.00004 0.00035 2.09260 A17 2.09510 0.00002 0.00001 -0.00006 -0.00006 2.09504 A18 2.09583 0.00000 -0.00032 0.00002 -0.00030 2.09553 A19 1.91579 -0.00002 0.00052 0.00042 0.00105 1.91684 A20 1.99087 0.00004 -0.00668 -0.00045 -0.00754 1.98333 A21 1.95551 0.00013 0.00377 0.00106 0.00496 1.96047 A22 1.89321 -0.00003 -0.00050 0.00046 0.00002 1.89323 A23 1.83335 -0.00012 -0.00200 -0.00091 -0.00296 1.83040 A24 1.86735 -0.00001 0.00522 -0.00064 0.00476 1.87211 A25 1.97794 0.00004 -0.00035 -0.00020 -0.00050 1.97744 A26 1.90023 -0.00003 -0.00108 0.00085 -0.00030 1.89993 A27 1.96559 -0.00009 -0.00149 0.00066 -0.00085 1.96474 A28 1.79473 -0.00004 -0.00062 0.00015 -0.00042 1.79430 A29 1.90206 0.00003 0.00232 -0.00084 0.00147 1.90353 A30 1.91525 0.00010 0.00137 -0.00069 0.00068 1.91593 A31 1.77678 0.00004 -0.00120 -0.00003 -0.00174 1.77504 A32 1.79985 0.00015 0.00045 -0.00056 -0.00003 1.79983 A33 1.91418 -0.00004 -0.00042 0.00025 -0.00008 1.91410 A34 2.08295 -0.00033 0.00322 0.00027 0.00322 2.08617 D1 -0.00412 0.00001 -0.00017 0.00028 0.00010 -0.00402 D2 -3.13679 0.00002 0.00051 -0.00045 0.00006 -3.13673 D3 3.13594 0.00000 -0.00024 0.00032 0.00007 3.13600 D4 0.00327 0.00000 0.00044 -0.00041 0.00003 0.00330 D5 -0.01148 0.00000 -0.00070 -0.00004 -0.00075 -0.01223 D6 3.13582 0.00000 -0.00058 0.00024 -0.00033 3.13549 D7 3.13164 0.00001 -0.00063 -0.00008 -0.00072 3.13093 D8 -0.00424 0.00001 -0.00050 0.00020 -0.00030 -0.00454 D9 0.01752 -0.00001 0.00157 -0.00061 0.00098 0.01850 D10 -3.09109 0.00003 0.00162 -0.00087 0.00074 -3.09036 D11 -3.13302 -0.00001 0.00089 0.00011 0.00102 -3.13200 D12 0.04155 0.00003 0.00094 -0.00015 0.00078 0.04233 D13 -0.01547 -0.00001 -0.00212 0.00071 -0.00142 -0.01689 D14 3.08780 0.00002 -0.00402 0.00060 -0.00344 3.08436 D15 3.09273 -0.00005 -0.00193 0.00098 -0.00093 3.09180 D16 -0.08719 -0.00002 -0.00383 0.00087 -0.00295 -0.09014 D17 1.64455 0.00001 0.04171 0.00177 0.04352 1.68807 D18 -2.51010 -0.00002 0.03675 0.00237 0.03905 -2.47104 D19 -0.38525 0.00009 0.04158 0.00200 0.04352 -0.34173 D20 -1.46348 0.00005 0.04162 0.00151 0.04312 -1.42036 D21 0.66506 0.00002 0.03665 0.00210 0.03866 0.70372 D22 2.78990 0.00014 0.04149 0.00173 0.04313 2.83303 D23 0.00005 0.00002 0.00126 -0.00049 0.00078 0.00083 D24 3.13959 0.00001 0.00094 -0.00038 0.00056 3.14016 D25 -3.10280 -0.00002 0.00331 -0.00035 0.00298 -3.09982 D26 0.03675 -0.00002 0.00299 -0.00025 0.00276 0.03951 D27 -2.80432 -0.00008 -0.01015 -0.00201 -0.01213 -2.81645 D28 -0.81872 -0.00012 -0.01178 -0.00140 -0.01312 -0.83183 D29 1.30958 -0.00008 -0.01178 -0.00124 -0.01303 1.29655 D30 0.29877 -0.00005 -0.01211 -0.00213 -0.01423 0.28453 D31 2.28437 -0.00009 -0.01374 -0.00152 -0.01522 2.26915 D32 -1.87052 -0.00005 -0.01375 -0.00136 -0.01513 -1.88565 D33 0.01350 -0.00001 0.00015 0.00015 0.00030 0.01380 D34 -3.13381 -0.00001 0.00002 -0.00014 -0.00011 -3.13392 D35 -3.12605 -0.00001 0.00047 0.00004 0.00052 -3.12553 D36 0.00983 0.00000 0.00034 -0.00025 0.00010 0.00993 D37 -0.35053 0.00005 -0.04894 -0.00433 -0.05328 -0.40380 D38 -2.33490 0.00004 -0.04822 -0.00441 -0.05258 -2.38748 D39 1.79039 0.00003 -0.05321 -0.00375 -0.05704 1.73336 D40 -0.19398 0.00001 -0.05249 -0.00383 -0.05634 -0.25032 D41 -2.52330 -0.00013 -0.05319 -0.00491 -0.05810 -2.58140 D42 1.77551 -0.00015 -0.05247 -0.00499 -0.05741 1.71811 D43 1.12333 -0.00015 -0.01172 -0.00235 -0.01416 1.10917 D44 -3.05728 -0.00014 -0.01296 -0.00209 -0.01510 -3.07237 D45 -1.03523 -0.00009 -0.01004 -0.00328 -0.01334 -1.04857 D46 -0.52212 0.00002 0.03803 0.00494 0.04302 -0.47911 D47 1.37551 0.00020 0.03785 0.00439 0.04218 1.41770 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.135004 0.001800 NO RMS Displacement 0.024491 0.001200 NO Predicted change in Energy=-9.422038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683214 -1.077099 0.177631 2 6 0 -4.290112 -1.101580 0.101828 3 6 0 -3.566368 0.095092 -0.040369 4 6 0 -4.260977 1.319553 -0.082789 5 6 0 -5.659721 1.335706 -0.004140 6 6 0 -6.370681 0.140621 0.117435 7 1 0 -1.815722 0.111720 -1.262997 8 1 0 -6.237577 -2.008856 0.282532 9 1 0 -3.763615 -2.053147 0.144846 10 6 0 -2.090188 0.058926 -0.185910 11 6 0 -3.482363 2.602137 -0.159992 12 1 0 -6.194947 2.284130 -0.035795 13 1 0 -7.457673 0.155838 0.171121 14 1 0 -4.073120 3.492416 0.136814 15 16 0 -1.227310 1.420324 0.703339 16 8 0 -2.439952 2.570862 0.822241 17 8 0 -0.219940 1.863617 -0.264118 18 1 0 -3.046867 2.775105 -1.162902 19 1 0 -1.655996 -0.893443 0.171349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395378 0.000000 3 C 2.429526 1.405721 0.000000 4 C 2.799022 2.428337 1.408398 0.000000 5 C 2.419757 2.797753 2.433631 1.401047 0.000000 6 C 1.399670 2.423236 2.809118 2.425041 1.395877 7 H 4.294903 3.075297 2.135382 2.971703 4.226013 8 H 1.089263 2.156020 3.415585 3.888280 3.406200 9 H 2.153742 1.088361 2.165212 3.416767 3.886096 10 C 3.785836 2.503844 1.483778 2.512396 3.795362 11 C 4.300525 3.799806 2.511302 1.502405 2.523693 12 H 3.406653 3.887206 3.420722 2.161680 1.089485 13 H 2.160759 3.408716 3.897521 3.411389 2.157646 14 H 4.845053 4.599251 3.439476 2.191996 2.681150 15 S 5.135035 4.012802 2.789361 3.135488 4.489316 16 O 4.923606 4.174796 2.853479 2.387673 3.546185 17 O 6.220154 5.049021 3.791612 4.081527 5.471517 18 H 4.856628 4.263085 2.951683 2.181591 3.200251 19 H 4.031409 2.643241 2.161376 3.427516 4.585817 6 7 8 9 10 6 C 0.000000 7 H 4.759629 0.000000 8 H 2.159913 5.141819 0.000000 9 H 3.407369 3.234650 2.478186 0.000000 10 C 4.292005 1.112760 4.657896 2.714887 0.000000 11 C 3.805050 3.193194 5.389646 4.673724 2.899438 12 H 2.156152 5.040139 4.304983 4.975539 4.671521 13 H 1.088424 5.821533 2.487357 4.304227 5.380219 14 H 4.063704 4.299351 5.913552 5.554199 3.978067 15 S 5.332465 2.434163 6.085979 4.337022 1.840850 16 O 4.674768 3.284091 5.973865 4.857202 2.729198 17 O 6.398899 2.571658 7.176826 5.297729 2.600164 18 H 4.430294 2.935874 5.929266 5.053311 3.040950 19 H 4.827054 1.758753 4.716714 2.405759 1.105968 11 12 13 14 15 11 C 0.000000 12 H 2.733984 0.000000 13 H 4.679434 2.483328 0.000000 14 H 1.108911 2.447836 4.752802 0.000000 15 S 2.688361 5.096067 6.379624 3.565550 0.000000 16 O 1.432613 3.862439 5.606588 1.996575 1.675820 17 O 3.346589 5.994137 7.449209 4.202467 1.465358 18 H 1.106980 3.379621 5.300508 1.804714 2.937529 19 H 3.957838 5.544543 5.895799 5.007937 2.412531 16 17 18 19 16 O 0.000000 17 O 2.570763 0.000000 18 H 2.085870 3.103247 0.000000 19 H 3.611046 3.138992 4.144031 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 -2.998693 -0.930374 0.160324 2 6 0 -1.725375 -1.489155 0.044116 3 6 0 -0.604937 -0.664928 -0.159156 4 6 0 -0.778893 0.731289 -0.221632 5 6 0 -2.060493 1.284602 -0.102136 6 6 0 -3.169351 0.456535 0.080103 7 1 0 0.968097 -1.345149 -1.433017 8 1 0 -3.862870 -1.575765 0.312514 9 1 0 -1.602065 -2.568898 0.103104 10 6 0 0.737783 -1.267732 -0.347108 11 6 0 0.427686 1.615023 -0.364456 12 1 0 -2.192607 2.365013 -0.149409 13 1 0 -4.164586 0.888842 0.165451 14 1 0 0.235236 2.669415 -0.080016 15 16 0 2.091083 -0.324909 0.470444 16 8 0 1.417188 1.205016 0.586943 17 8 0 3.151725 -0.321009 -0.540643 18 1 0 0.855606 1.588177 -1.385028 19 1 0 0.788203 -2.306715 0.028572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4274484 0.6885063 0.5674800 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 341.1493697859 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 0.000494 -0.000818 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789608251019E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.000071532 0.000024415 0.000008560 2 6 0.000108064 0.000090997 -0.000033324 3 6 -0.000051500 -0.000081275 -0.000061873 4 6 -0.000055204 0.000062529 0.000051265 5 6 0.000130751 0.000075231 0.000010225 6 6 -0.000015945 -0.000095369 0.000013782 7 1 0.000067960 -0.000141185 -0.000154927 8 1 0.000011188 -0.000008782 -0.000011818 9 1 0.000000892 -0.000001775 -0.000007332 10 6 -0.000245500 -0.000305212 0.000128599 11 6 -0.000347351 -0.000140174 -0.000109983 12 1 -0.000010070 -0.000002432 0.000006732 13 1 -0.000005038 0.000014936 0.000005401 14 1 0.000036485 -0.000032478 -0.000096172 15 16 0.000773092 -0.000564225 -0.000166347 16 8 -0.000389810 0.000964574 0.000332172 17 8 -0.000023465 0.000061842 0.000169967 18 1 0.000022283 0.000053221 0.000010114 19 1 0.000064700 0.000025163 -0.000095039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964574 RMS 0.000215709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968398 RMS 0.000123023 Search for a local minimum. Step number 22 out of a maximum of 111 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 12 13 14 15 16 17 18 19 20 21 22 DE= -3.04D-05 DEPred=-9.42D-06 R= 3.23D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 4.8038D+00 5.6079D-01 Trust test= 3.23D+00 RLast= 1.87D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00104 0.00570 0.01781 0.01943 0.01969 Eigenvalues --- 0.02026 0.02097 0.02145 0.02160 0.02203 Eigenvalues --- 0.02298 0.05237 0.05578 0.06939 0.07699 Eigenvalues --- 0.08109 0.09420 0.11491 0.11942 0.12476 Eigenvalues --- 0.15306 0.15996 0.16002 0.16009 0.16082 Eigenvalues --- 0.17643 0.19726 0.22001 0.22469 0.22675 Eigenvalues --- 0.24539 0.25354 0.33659 0.33683 0.33697 Eigenvalues --- 0.33747 0.36797 0.37265 0.37366 0.38336 Eigenvalues --- 0.38785 0.39470 0.40022 0.41624 0.43445 Eigenvalues --- 0.44606 0.45340 0.48474 0.50921 0.55488 Eigenvalues --- 0.70652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.15855526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37632 -0.70869 -0.44027 1.00267 -0.23002 Iteration 1 RMS(Cart)= 0.00294691 RMS(Int)= 0.00003328 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00003266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 0.00004 0.00026 -0.00004 0.00021 2.63709 R2 2.64499 -0.00003 -0.00016 0.00001 -0.00016 2.64483 R3 2.05841 0.00000 -0.00004 0.00003 -0.00001 2.05839 R4 2.65643 -0.00010 -0.00022 -0.00017 -0.00039 2.65604 R5 2.05670 0.00000 0.00014 -0.00011 0.00003 2.05673 R6 2.66149 0.00016 0.00016 0.00007 0.00023 2.66172 R7 2.80393 0.00005 -0.00049 0.00019 -0.00029 2.80364 R8 2.64759 -0.00008 -0.00025 -0.00005 -0.00029 2.64731 R9 2.83913 0.00001 0.00048 -0.00036 0.00009 2.83922 R10 2.63783 0.00007 0.00033 -0.00003 0.00029 2.63812 R11 2.05883 0.00000 0.00005 -0.00003 0.00002 2.05884 R12 2.05682 0.00001 -0.00006 0.00006 0.00000 2.05682 R13 2.10281 0.00016 0.00181 -0.00077 0.00104 2.10385 R14 3.47870 0.00033 0.00033 -0.00031 0.00005 3.47875 R15 2.08998 -0.00003 -0.00041 0.00013 -0.00028 2.08970 R16 2.09554 -0.00007 -0.00024 0.00004 -0.00021 2.09533 R17 2.70725 0.00029 0.00032 -0.00012 0.00018 2.70742 R18 2.09189 0.00001 0.00009 -0.00005 0.00004 2.09192 R19 3.16684 0.00097 0.00296 0.00097 0.00393 3.17078 R20 2.76913 -0.00011 -0.00036 -0.00004 -0.00040 2.76872 A1 2.09820 -0.00001 -0.00007 0.00002 -0.00005 2.09815 A2 2.09247 -0.00001 -0.00007 -0.00008 -0.00015 2.09232 A3 2.09252 0.00002 0.00014 0.00006 0.00020 2.09272 A4 2.09969 0.00003 0.00011 -0.00010 0.00002 2.09971 A5 2.08996 -0.00001 -0.00003 -0.00001 -0.00005 2.08991 A6 2.09350 -0.00001 -0.00007 0.00011 0.00003 2.09353 A7 2.08201 -0.00001 -0.00008 0.00017 0.00007 2.08208 A8 2.09600 -0.00010 0.00084 -0.00037 0.00039 2.09640 A9 2.10470 0.00011 -0.00074 0.00020 -0.00044 2.10426 A10 2.09522 -0.00003 0.00008 -0.00011 -0.00003 2.09519 A11 2.08076 0.00013 0.00013 0.00006 0.00025 2.08101 A12 2.10649 -0.00010 -0.00020 0.00006 -0.00020 2.10629 A13 2.09845 0.00002 -0.00001 -0.00002 -0.00002 2.09844 A14 2.09308 0.00000 0.00026 -0.00003 0.00023 2.09331 A15 2.09165 -0.00002 -0.00026 0.00005 -0.00021 2.09144 A16 2.09260 0.00000 -0.00003 0.00004 0.00001 2.09260 A17 2.09504 0.00002 0.00014 0.00004 0.00018 2.09522 A18 2.09553 -0.00001 -0.00011 -0.00008 -0.00018 2.09535 A19 1.91684 -0.00002 0.00017 0.00004 0.00018 1.91702 A20 1.98333 -0.00007 -0.00099 -0.00014 -0.00098 1.98235 A21 1.96047 0.00010 0.00170 -0.00025 0.00140 1.96186 A22 1.89323 0.00008 -0.00041 0.00096 0.00051 1.89374 A23 1.83040 -0.00010 -0.00192 -0.00007 -0.00198 1.82842 A24 1.87211 0.00000 0.00133 -0.00050 0.00078 1.87289 A25 1.97744 0.00005 -0.00022 0.00010 -0.00014 1.97730 A26 1.89993 -0.00001 0.00027 0.00058 0.00088 1.90081 A27 1.96474 0.00001 -0.00046 0.00037 -0.00008 1.96466 A28 1.79430 -0.00003 0.00005 -0.00010 -0.00006 1.79424 A29 1.90353 -0.00005 0.00038 -0.00068 -0.00029 1.90324 A30 1.91593 0.00003 0.00003 -0.00033 -0.00031 1.91562 A31 1.77504 0.00005 0.00045 0.00028 0.00092 1.77596 A32 1.79983 0.00017 0.00083 0.00047 0.00128 1.80110 A33 1.91410 -0.00003 -0.00128 -0.00014 -0.00147 1.91263 A34 2.08617 -0.00022 -0.00129 0.00024 -0.00097 2.08520 D1 -0.00402 0.00000 -0.00012 -0.00005 -0.00017 -0.00419 D2 -3.13673 0.00001 -0.00017 -0.00001 -0.00018 -3.13691 D3 3.13600 -0.00001 -0.00011 -0.00008 -0.00019 3.13582 D4 0.00330 0.00000 -0.00016 -0.00004 -0.00020 0.00310 D5 -0.01223 0.00000 0.00014 0.00026 0.00040 -0.01183 D6 3.13549 0.00000 0.00032 -0.00005 0.00028 3.13577 D7 3.13093 0.00001 0.00014 0.00028 0.00042 3.13135 D8 -0.00454 0.00001 0.00032 -0.00002 0.00030 -0.00424 D9 0.01850 0.00000 0.00002 -0.00022 -0.00021 0.01830 D10 -3.09036 0.00002 -0.00051 -0.00047 -0.00098 -3.09133 D11 -3.13200 -0.00001 0.00007 -0.00026 -0.00019 -3.13219 D12 0.04233 0.00001 -0.00045 -0.00051 -0.00097 0.04136 D13 -0.01689 -0.00001 0.00006 0.00029 0.00035 -0.01654 D14 3.08436 0.00000 0.00014 0.00076 0.00090 3.08525 D15 3.09180 -0.00004 0.00062 0.00053 0.00114 3.09294 D16 -0.09014 -0.00002 0.00070 0.00100 0.00169 -0.08845 D17 1.68807 -0.00006 0.00441 -0.00116 0.00323 1.69130 D18 -2.47104 -0.00003 0.00333 0.00002 0.00335 -2.46769 D19 -0.34173 0.00000 0.00565 -0.00094 0.00472 -0.33700 D20 -1.42036 -0.00004 0.00387 -0.00141 0.00244 -1.41792 D21 0.70372 0.00000 0.00278 -0.00024 0.00256 0.70628 D22 2.83303 0.00003 0.00511 -0.00119 0.00393 2.83696 D23 0.00083 0.00002 -0.00003 -0.00009 -0.00012 0.00071 D24 3.14016 0.00001 0.00000 -0.00013 -0.00013 3.14003 D25 -3.09982 0.00000 -0.00011 -0.00057 -0.00068 -3.10051 D26 0.03951 -0.00001 -0.00008 -0.00061 -0.00069 0.03881 D27 -2.81645 -0.00008 -0.00261 -0.00057 -0.00318 -2.81963 D28 -0.83183 -0.00010 -0.00250 -0.00027 -0.00279 -0.83462 D29 1.29655 -0.00006 -0.00258 -0.00004 -0.00261 1.29394 D30 0.28453 -0.00007 -0.00253 -0.00009 -0.00263 0.28191 D31 2.26915 -0.00008 -0.00242 0.00020 -0.00224 2.26691 D32 -1.88565 -0.00005 -0.00250 0.00044 -0.00206 -1.88771 D33 0.01380 -0.00001 -0.00007 -0.00019 -0.00026 0.01355 D34 -3.13392 -0.00001 -0.00025 0.00012 -0.00013 -3.13405 D35 -3.12553 0.00000 -0.00010 -0.00014 -0.00025 -3.12578 D36 0.00993 0.00000 -0.00028 0.00016 -0.00012 0.00981 D37 -0.40380 0.00008 -0.00487 -0.00125 -0.00615 -0.40995 D38 -2.38748 0.00004 -0.00392 -0.00135 -0.00530 -2.39279 D39 1.73336 0.00007 -0.00562 -0.00059 -0.00620 1.72715 D40 -0.25032 0.00003 -0.00467 -0.00069 -0.00536 -0.25568 D41 -2.58140 0.00000 -0.00738 -0.00046 -0.00786 -2.58926 D42 1.71811 -0.00005 -0.00643 -0.00056 -0.00702 1.71109 D43 1.10917 -0.00008 -0.00204 -0.00192 -0.00391 1.10525 D44 -3.07237 -0.00004 -0.00214 -0.00158 -0.00370 -3.07608 D45 -1.04857 -0.00010 -0.00167 -0.00255 -0.00420 -1.05277 D46 -0.47911 0.00001 0.00475 0.00244 0.00716 -0.47194 D47 1.41770 0.00022 0.00544 0.00305 0.00850 1.42619 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.018047 0.001800 NO RMS Displacement 0.002948 0.001200 NO Predicted change in Energy=-9.376162D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683301 -1.077165 0.178450 2 6 0 -4.290163 -1.101718 0.101330 3 6 0 -3.566564 0.094740 -0.041375 4 6 0 -4.261107 1.319400 -0.083259 5 6 0 -5.659613 1.335717 -0.003136 6 6 0 -6.370642 0.140575 0.119251 7 1 0 -1.815801 0.115069 -1.264505 8 1 0 -6.237484 -2.008994 0.283575 9 1 0 -3.763718 -2.053359 0.143752 10 6 0 -2.090541 0.059133 -0.187078 11 6 0 -3.482704 2.602060 -0.162212 12 1 0 -6.194980 2.284090 -0.034230 13 1 0 -7.457566 0.156113 0.174198 14 1 0 -4.074099 3.492621 0.132057 15 16 0 -1.229311 1.418580 0.706792 16 8 0 -2.440661 2.574013 0.820647 17 8 0 -0.216460 1.861945 -0.254568 18 1 0 -3.046588 2.773277 -1.165175 19 1 0 -1.655041 -0.894174 0.165608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395487 0.000000 3 C 2.429456 1.405515 0.000000 4 C 2.799044 2.428318 1.408522 0.000000 5 C 2.419821 2.797748 2.433585 1.400894 0.000000 6 C 1.399583 2.423223 2.809049 2.425031 1.396032 7 H 4.296638 3.077099 2.135797 2.970736 4.225626 8 H 1.089255 2.156021 3.415422 3.888296 3.406351 9 H 2.153823 1.088377 2.165057 3.416787 3.886107 10 C 3.785856 2.503815 1.483624 2.512052 3.794967 11 C 4.300625 3.799923 2.511630 1.502452 2.523462 12 H 3.406623 3.887210 3.420800 2.161689 1.089494 13 H 2.160789 3.408797 3.897452 3.411286 2.157672 14 H 4.845062 4.599519 3.439951 2.191854 2.680367 15 S 5.132828 4.010898 2.788380 3.134614 4.487587 16 O 4.925264 4.177208 2.856139 2.388540 3.545934 17 O 6.221914 5.050249 3.793634 4.084466 5.474307 18 H 4.856283 4.262171 2.950908 2.181595 3.200751 19 H 4.032434 2.644063 2.162108 3.428326 4.586663 6 7 8 9 10 6 C 0.000000 7 H 4.760463 0.000000 8 H 2.159950 5.143878 0.000000 9 H 3.407345 3.237229 2.478111 0.000000 10 C 4.291822 1.113311 4.657875 2.715068 0.000000 11 C 3.805038 3.190413 5.389746 4.673918 2.899175 12 H 2.156170 5.039388 4.305041 4.975557 4.671211 13 H 1.088423 5.822462 2.487620 4.304324 5.380045 14 H 4.063309 4.296295 5.913625 5.554671 3.978089 15 S 5.330271 2.434979 6.083517 4.335274 1.840874 16 O 4.675289 3.284008 5.975639 4.860168 2.731797 17 O 6.401313 2.574770 7.178196 5.298236 2.601320 18 H 4.430598 2.931002 5.928812 5.052127 3.039289 19 H 4.828016 1.757737 4.717576 2.406389 1.105821 11 12 13 14 15 11 C 0.000000 12 H 2.733848 0.000000 13 H 4.679248 2.483113 0.000000 14 H 1.108802 2.446699 4.752043 0.000000 15 S 2.689530 5.094712 6.377197 3.567182 0.000000 16 O 1.432708 3.861319 5.606556 1.996527 1.677902 17 O 3.350320 5.997454 7.451665 4.205944 1.465145 18 H 1.106999 3.380933 5.300961 1.804451 2.939721 19 H 3.958720 5.545479 5.896818 5.009684 2.413081 16 17 18 19 16 O 0.000000 17 O 2.571030 0.000000 18 H 2.085747 3.109559 0.000000 19 H 3.615880 3.137237 4.142171 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 -2.998299 -0.930864 0.161547 2 6 0 -1.725003 -1.489485 0.043038 3 6 0 -0.605075 -0.665140 -0.161137 4 6 0 -0.779157 0.731236 -0.222489 5 6 0 -2.060437 1.284369 -0.100544 6 6 0 -3.169089 0.456032 0.082908 7 1 0 0.968793 -1.341273 -1.436838 8 1 0 -3.862121 -1.576592 0.314267 9 1 0 -1.601567 -2.569285 0.100980 10 6 0 0.737698 -1.267067 -0.350308 11 6 0 0.426941 1.615353 -0.367495 12 1 0 -2.192899 2.364791 -0.146790 13 1 0 -4.164110 0.888427 0.170272 14 1 0 0.233896 2.670068 -0.085091 15 16 0 2.089259 -0.325372 0.471466 16 8 0 1.418026 1.208320 0.583675 17 8 0 3.154607 -0.322852 -0.534355 18 1 0 0.854132 1.587084 -1.388355 19 1 0 0.789197 -2.307627 0.020400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4261480 0.6885434 0.5673756 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 341.1195897218 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000046 -0.000028 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) = -0.789660664555E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 -0.000047646 0.000028886 0.000004823 2 6 0.000053495 0.000000399 -0.000029291 3 6 -0.000033175 0.000018260 0.000009707 4 6 0.000026649 0.000079801 0.000037187 5 6 0.000026150 -0.000000581 0.000019398 6 6 0.000009317 -0.000048446 -0.000002257 7 1 -0.000014551 -0.000079206 0.000074503 8 1 0.000001009 -0.000004110 -0.000004733 9 1 -0.000005928 -0.000002373 -0.000004944 10 6 -0.000078429 -0.000098429 -0.000268833 11 6 -0.000134126 -0.000169518 -0.000028428 12 1 -0.000000169 0.000000561 0.000008246 13 1 -0.000003922 0.000004387 0.000006092 14 1 0.000014033 0.000016607 -0.000066823 15 16 0.000317509 -0.000155312 0.000010558 16 8 -0.000153598 0.000352319 0.000119565 17 8 -0.000008769 0.000015201 0.000065870 18 1 0.000013846 0.000033278 0.000013346 19 1 0.000018307 0.000008278 0.000036013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352319 RMS 0.000090620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343259 RMS 0.000048128 Search for a local minimum. Step number 23 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 DE= -5.24D-06 DEPred=-9.38D-09 R= 5.59D+02 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 4.8038D+00 7.1521D-02 Trust test= 5.59D+02 RLast= 2.38D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00107 0.00591 0.01618 0.01887 0.01969 Eigenvalues --- 0.02020 0.02099 0.02145 0.02161 0.02198 Eigenvalues --- 0.02299 0.04787 0.05216 0.07005 0.07169 Eigenvalues --- 0.08066 0.09422 0.11599 0.11926 0.12323 Eigenvalues --- 0.13219 0.15970 0.16002 0.16005 0.16035 Eigenvalues --- 0.18064 0.21206 0.22001 0.22524 0.22779 Eigenvalues --- 0.24562 0.26752 0.33658 0.33681 0.33692 Eigenvalues --- 0.33744 0.34639 0.37119 0.37406 0.37551 Eigenvalues --- 0.38545 0.38842 0.39496 0.40181 0.42109 Eigenvalues --- 0.44030 0.44892 0.48469 0.48753 0.52317 Eigenvalues --- 0.55790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.78983118D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71232 -0.58129 -0.74314 1.49860 -0.88649 Iteration 1 RMS(Cart)= 0.00285974 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00003 0.00016 0.00005 0.00021 2.63730 R2 2.64483 -0.00004 -0.00019 0.00001 -0.00018 2.64465 R3 2.05839 0.00000 -0.00001 0.00001 0.00001 2.05840 R4 2.65604 -0.00001 -0.00025 0.00006 -0.00019 2.65585 R5 2.05673 0.00000 -0.00004 0.00002 -0.00001 2.05672 R6 2.66172 0.00003 0.00009 -0.00002 0.00007 2.66179 R7 2.80364 0.00002 -0.00011 -0.00001 -0.00012 2.80352 R8 2.64731 -0.00001 -0.00015 -0.00002 -0.00017 2.64714 R9 2.83922 -0.00005 -0.00019 -0.00008 -0.00028 2.83894 R10 2.63812 0.00002 0.00017 0.00004 0.00021 2.63833 R11 2.05884 0.00000 -0.00003 0.00003 -0.00001 2.05884 R12 2.05682 0.00000 0.00001 0.00001 0.00002 2.05684 R13 2.10385 -0.00008 0.00009 -0.00025 -0.00016 2.10369 R14 3.47875 0.00019 0.00088 -0.00005 0.00083 3.47958 R15 2.08970 0.00001 -0.00030 0.00017 -0.00013 2.08957 R16 2.09533 -0.00001 -0.00027 0.00014 -0.00013 2.09520 R17 2.70742 0.00010 0.00044 -0.00011 0.00033 2.70775 R18 2.09192 0.00000 -0.00009 0.00006 -0.00003 2.09189 R19 3.17078 0.00034 0.00168 0.00049 0.00216 3.17294 R20 2.76872 -0.00004 -0.00034 -0.00001 -0.00035 2.76838 A1 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A2 2.09232 0.00000 -0.00006 -0.00003 -0.00010 2.09222 A3 2.09272 0.00001 0.00007 0.00004 0.00011 2.09283 A4 2.09971 0.00000 -0.00004 -0.00006 -0.00009 2.09961 A5 2.08991 -0.00001 -0.00004 -0.00003 -0.00006 2.08985 A6 2.09353 0.00000 0.00007 0.00008 0.00016 2.09369 A7 2.08208 0.00001 0.00007 0.00008 0.00015 2.08223 A8 2.09640 -0.00005 0.00015 0.00012 0.00026 2.09666 A9 2.10426 0.00004 -0.00021 -0.00019 -0.00040 2.10386 A10 2.09519 -0.00003 -0.00001 -0.00004 -0.00005 2.09513 A11 2.08101 0.00004 -0.00006 -0.00028 -0.00034 2.08067 A12 2.10629 -0.00001 0.00009 0.00033 0.00041 2.10670 A13 2.09844 0.00002 -0.00004 0.00002 -0.00003 2.09841 A14 2.09331 -0.00001 0.00014 -0.00003 0.00011 2.09342 A15 2.09144 -0.00001 -0.00010 0.00001 -0.00009 2.09135 A16 2.09260 0.00000 0.00003 0.00002 0.00005 2.09265 A17 2.09522 0.00000 0.00007 0.00002 0.00009 2.09531 A18 2.09535 -0.00001 -0.00009 -0.00005 -0.00014 2.09521 A19 1.91702 0.00001 0.00018 0.00041 0.00059 1.91761 A20 1.98235 -0.00004 -0.00099 -0.00015 -0.00112 1.98122 A21 1.96186 0.00002 0.00099 -0.00036 0.00063 1.96249 A22 1.89374 0.00006 0.00093 0.00019 0.00112 1.89486 A23 1.82842 -0.00002 -0.00118 0.00030 -0.00089 1.82753 A24 1.87289 -0.00002 0.00006 -0.00035 -0.00030 1.87259 A25 1.97730 0.00002 0.00008 0.00033 0.00041 1.97771 A26 1.90081 0.00001 0.00049 -0.00042 0.00006 1.90087 A27 1.96466 0.00002 0.00040 -0.00008 0.00032 1.96498 A28 1.79424 -0.00002 0.00006 0.00015 0.00021 1.79445 A29 1.90324 -0.00004 -0.00062 -0.00014 -0.00076 1.90248 A30 1.91562 0.00001 -0.00046 0.00018 -0.00027 1.91536 A31 1.77596 -0.00001 0.00041 -0.00012 0.00030 1.77626 A32 1.80110 0.00005 0.00060 0.00008 0.00068 1.80178 A33 1.91263 0.00000 -0.00070 0.00000 -0.00071 1.91193 A34 2.08520 -0.00007 -0.00039 -0.00059 -0.00096 2.08424 D1 -0.00419 0.00000 -0.00003 -0.00008 -0.00011 -0.00430 D2 -3.13691 0.00001 -0.00020 -0.00004 -0.00024 -3.13714 D3 3.13582 0.00000 -0.00005 0.00003 -0.00002 3.13580 D4 0.00310 0.00000 -0.00021 0.00007 -0.00015 0.00295 D5 -0.01183 0.00000 0.00027 0.00025 0.00052 -0.01131 D6 3.13577 0.00000 0.00014 0.00034 0.00048 3.13625 D7 3.13135 0.00000 0.00028 0.00015 0.00043 3.13178 D8 -0.00424 0.00001 0.00015 0.00024 0.00039 -0.00384 D9 0.01830 0.00000 -0.00029 -0.00034 -0.00063 0.01766 D10 -3.09133 0.00001 -0.00079 -0.00036 -0.00114 -3.09247 D11 -3.13219 -0.00001 -0.00012 -0.00038 -0.00050 -3.13270 D12 0.04136 0.00001 -0.00062 -0.00039 -0.00101 0.04035 D13 -0.01654 0.00000 0.00038 0.00059 0.00096 -0.01558 D14 3.08525 0.00001 0.00078 0.00069 0.00146 3.08672 D15 3.09294 -0.00002 0.00088 0.00061 0.00148 3.09442 D16 -0.08845 -0.00001 0.00129 0.00070 0.00198 -0.08646 D17 1.69130 -0.00004 0.00188 0.00004 0.00192 1.69322 D18 -2.46769 0.00001 0.00254 0.00048 0.00302 -2.46467 D19 -0.33700 -0.00004 0.00263 -0.00037 0.00226 -0.33475 D20 -1.41792 -0.00003 0.00137 0.00002 0.00140 -1.41652 D21 0.70628 0.00002 0.00203 0.00047 0.00250 0.70877 D22 2.83696 -0.00002 0.00212 -0.00039 0.00173 2.83870 D23 0.00071 0.00001 -0.00015 -0.00041 -0.00056 0.00015 D24 3.14003 0.00000 -0.00016 -0.00046 -0.00062 3.13941 D25 -3.10051 0.00000 -0.00055 -0.00050 -0.00105 -3.10156 D26 0.03881 -0.00001 -0.00056 -0.00055 -0.00111 0.03771 D27 -2.81963 -0.00005 -0.00264 -0.00183 -0.00447 -2.82410 D28 -0.83462 -0.00006 -0.00221 -0.00172 -0.00394 -0.83856 D29 1.29394 -0.00003 -0.00218 -0.00184 -0.00402 1.28992 D30 0.28191 -0.00005 -0.00223 -0.00174 -0.00397 0.27793 D31 2.26691 -0.00005 -0.00180 -0.00163 -0.00345 2.26347 D32 -1.88771 -0.00002 -0.00178 -0.00175 -0.00353 -1.89124 D33 0.01355 0.00000 -0.00018 -0.00001 -0.00019 0.01336 D34 -3.13405 -0.00001 -0.00005 -0.00010 -0.00015 -3.13420 D35 -3.12578 0.00000 -0.00017 0.00004 -0.00013 -3.12590 D36 0.00981 0.00000 -0.00004 -0.00005 -0.00009 0.00972 D37 -0.40995 0.00001 -0.00458 -0.00065 -0.00522 -0.41517 D38 -2.39279 -0.00001 -0.00416 -0.00063 -0.00478 -2.39757 D39 1.72715 0.00003 -0.00432 -0.00009 -0.00440 1.72275 D40 -0.25568 0.00001 -0.00390 -0.00007 -0.00396 -0.25964 D41 -2.58926 0.00002 -0.00522 0.00017 -0.00504 -2.59430 D42 1.71109 0.00000 -0.00479 0.00019 -0.00460 1.70649 D43 1.10525 -0.00001 -0.00232 0.00127 -0.00106 1.10419 D44 -3.07608 0.00001 -0.00196 0.00153 -0.00044 -3.07652 D45 -1.05277 -0.00005 -0.00284 0.00152 -0.00132 -1.05410 D46 -0.47194 0.00003 0.00507 -0.00014 0.00493 -0.46701 D47 1.42619 0.00009 0.00568 -0.00010 0.00558 1.43178 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.016483 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-1.093115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683364 -1.077265 0.178912 2 6 0 -4.290205 -1.101831 0.100193 3 6 0 -3.566883 0.094668 -0.042599 4 6 0 -4.261424 1.319396 -0.083740 5 6 0 -5.659725 1.335742 -0.001623 6 6 0 -6.370654 0.140473 0.121357 7 1 0 -1.815742 0.117777 -1.265683 8 1 0 -6.237379 -2.009192 0.284084 9 1 0 -3.763807 -2.053536 0.141572 10 6 0 -2.090935 0.059699 -0.188572 11 6 0 -3.482706 2.601566 -0.164709 12 1 0 -6.195198 2.284088 -0.031549 13 1 0 -7.457498 0.156167 0.177988 14 1 0 -4.074114 3.493256 0.125831 15 16 0 -1.231395 1.417565 0.710223 16 8 0 -2.442007 2.575835 0.819886 17 8 0 -0.213891 1.861105 -0.245845 18 1 0 -3.044831 2.770446 -1.167284 19 1 0 -1.654584 -0.894038 0.161681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395598 0.000000 3 C 2.429400 1.405416 0.000000 4 C 2.799086 2.428373 1.408559 0.000000 5 C 2.419867 2.797805 2.433502 1.400806 0.000000 6 C 1.399487 2.423228 2.808935 2.425031 1.396142 7 H 4.298078 3.078316 2.136109 2.970225 4.225812 8 H 1.089258 2.156063 3.415333 3.888341 3.406450 9 H 2.153880 1.088370 2.165058 3.416878 3.886157 10 C 3.785931 2.503862 1.483561 2.511742 3.794667 11 C 4.300554 3.799654 2.511281 1.502304 2.523553 12 H 3.406606 3.887261 3.420778 2.161675 1.089489 13 H 2.160765 3.408864 3.897349 3.411231 2.157695 14 H 4.845840 4.600236 3.440357 2.191956 2.680536 15 S 5.130935 4.009464 2.787705 3.133861 4.485925 16 O 4.925686 4.178399 2.857519 2.388610 3.544914 17 O 6.223309 5.051244 3.795282 4.086839 5.476565 18 H 4.855819 4.260514 2.949109 2.181677 3.202314 19 H 4.032981 2.644514 2.162442 3.428576 4.586910 6 7 8 9 10 6 C 0.000000 7 H 4.761472 0.000000 8 H 2.159931 5.145546 0.000000 9 H 3.407306 3.238815 2.478070 0.000000 10 C 4.291687 1.113226 4.657973 2.715374 0.000000 11 C 3.805136 3.187494 5.389687 4.673628 2.898048 12 H 2.156212 5.039407 4.305074 4.975602 4.670925 13 H 1.088432 5.823665 2.487716 4.304354 5.379932 14 H 4.063898 4.293066 5.914533 5.555487 3.977583 15 S 5.328199 2.436209 6.081458 4.334168 1.841315 16 O 4.674741 3.283878 5.976153 4.861927 2.733346 17 O 6.403214 2.577827 7.179306 5.298718 2.602238 18 H 4.431530 2.925234 5.928219 5.049835 3.035778 19 H 4.828370 1.757017 4.718110 2.407003 1.105754 11 12 13 14 15 11 C 0.000000 12 H 2.734253 0.000000 13 H 4.679358 2.483013 0.000000 14 H 1.108733 2.446600 4.752491 0.000000 15 S 2.689938 5.093175 6.374853 3.568061 0.000000 16 O 1.432880 3.859598 5.605531 1.996785 1.679047 17 O 3.352613 6.000073 7.453610 4.207539 1.464961 18 H 1.106983 3.383970 5.302438 1.803892 2.940046 19 H 3.958258 5.545719 5.897203 5.010365 2.413192 16 17 18 19 16 O 0.000000 17 O 2.571211 0.000000 18 H 2.085693 3.112904 0.000000 19 H 3.618465 3.135680 4.138523 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 -2.997923 -0.931168 0.162561 2 6 0 -1.724713 -1.489747 0.041652 3 6 0 -0.605196 -0.665168 -0.163152 4 6 0 -0.779341 0.731281 -0.223494 5 6 0 -2.060301 1.284308 -0.098757 6 6 0 -3.168728 0.455736 0.085830 7 1 0 0.969388 -1.338629 -1.439904 8 1 0 -3.861497 -1.577122 0.315749 9 1 0 -1.601289 -2.569608 0.098353 10 6 0 0.737667 -1.266378 -0.353461 11 6 0 0.426639 1.614877 -0.371100 12 1 0 -2.192915 2.364765 -0.143625 13 1 0 -4.163521 0.888206 0.175497 14 1 0 0.233960 2.670524 -0.092219 15 16 0 2.087683 -0.325419 0.472669 16 8 0 1.418017 1.210477 0.581147 17 8 0 3.157031 -0.324236 -0.528633 18 1 0 0.853988 1.583932 -1.391799 19 1 0 0.789963 -2.307749 0.014648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255861 0.6885972 0.5673662 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 341.1066537605 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000054 -0.000016 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) = -0.789675282185E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.000017300 -0.000002000 0.000004909 2 6 -0.000015185 -0.000014331 -0.000008322 3 6 0.000001125 -0.000022763 0.000014566 4 6 0.000004139 0.000036838 -0.000004079 5 6 -0.000024141 -0.000034201 0.000021935 6 6 0.000009424 0.000022572 -0.000007060 7 1 -0.000016807 0.000004075 0.000089084 8 1 -0.000000982 -0.000000935 -0.000003334 9 1 -0.000001372 0.000001050 -0.000004514 10 6 0.000017207 0.000033077 -0.000212209 11 6 0.000027670 -0.000046944 0.000064316 12 1 0.000002553 0.000004424 0.000001951 13 1 -0.000001549 0.000000125 0.000002502 14 1 -0.000008496 0.000019538 -0.000015537 15 16 0.000002394 -0.000018712 0.000025684 16 8 -0.000042548 0.000036814 -0.000027202 17 8 0.000028291 0.000004733 -0.000009484 18 1 0.000008056 -0.000000786 -0.000010478 19 1 -0.000007080 -0.000022574 0.000077273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212209 RMS 0.000037676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090136 RMS 0.000015184 Search for a local minimum. Step number 24 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.46D-06 DEPred=-1.09D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 4.8038D+00 5.5408D-02 Trust test= 1.34D+00 RLast= 1.85D-02 DXMaxT set to 2.86D+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 1 0 Eigenvalues --- 0.00099 0.00590 0.01212 0.01882 0.01970 Eigenvalues --- 0.02016 0.02102 0.02145 0.02162 0.02197 Eigenvalues --- 0.02300 0.04424 0.05254 0.06946 0.07520 Eigenvalues --- 0.08130 0.09379 0.11584 0.11880 0.12420 Eigenvalues --- 0.13659 0.15975 0.15994 0.16002 0.16040 Eigenvalues --- 0.18252 0.21195 0.22001 0.22573 0.22839 Eigenvalues --- 0.24379 0.27773 0.33644 0.33673 0.33682 Eigenvalues --- 0.33744 0.34122 0.36556 0.37155 0.37809 Eigenvalues --- 0.38132 0.39012 0.39501 0.40188 0.42009 Eigenvalues --- 0.43991 0.44573 0.48467 0.49247 0.51888 Eigenvalues --- 0.55713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.83489739D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41335 -0.37194 -0.17603 0.35434 -0.21972 Iteration 1 RMS(Cart)= 0.00093091 RMS(Int)= 0.00001178 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00001 0.00001 -0.00001 0.00000 2.63730 R2 2.64465 0.00001 -0.00001 0.00000 -0.00001 2.64464 R3 2.05840 0.00000 0.00001 -0.00001 0.00001 2.05841 R4 2.65585 0.00001 -0.00002 0.00002 0.00000 2.65585 R5 2.05672 0.00000 -0.00004 0.00002 -0.00001 2.05671 R6 2.66179 0.00001 0.00003 0.00001 0.00004 2.66183 R7 2.80352 0.00001 0.00007 -0.00005 0.00002 2.80354 R8 2.64714 0.00001 -0.00002 0.00003 0.00001 2.64715 R9 2.83894 -0.00001 -0.00021 0.00009 -0.00011 2.83883 R10 2.63833 -0.00002 0.00000 -0.00003 -0.00002 2.63830 R11 2.05884 0.00000 -0.00001 0.00002 0.00001 2.05885 R12 2.05684 0.00000 0.00002 -0.00001 0.00001 2.05685 R13 2.10369 -0.00009 -0.00048 0.00004 -0.00045 2.10325 R14 3.47958 0.00002 0.00015 0.00011 0.00026 3.47984 R15 2.08957 0.00004 0.00007 0.00009 0.00015 2.08973 R16 2.09520 0.00002 0.00002 0.00003 0.00005 2.09525 R17 2.70775 -0.00004 0.00002 -0.00007 -0.00005 2.70770 R18 2.09189 0.00001 -0.00003 0.00007 0.00004 2.09194 R19 3.17294 0.00003 0.00024 0.00000 0.00024 3.17318 R20 2.76838 0.00003 -0.00003 0.00001 -0.00001 2.76836 A1 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A2 2.09222 0.00000 -0.00003 0.00002 -0.00002 2.09220 A3 2.09283 0.00000 0.00002 -0.00001 0.00001 2.09283 A4 2.09961 0.00000 -0.00007 0.00004 -0.00004 2.09958 A5 2.08985 0.00000 -0.00001 0.00001 0.00000 2.08985 A6 2.09369 0.00000 0.00009 -0.00005 0.00004 2.09373 A7 2.08223 0.00000 0.00010 -0.00004 0.00006 2.08229 A8 2.09666 0.00000 -0.00009 0.00009 0.00002 2.09667 A9 2.10386 0.00000 0.00000 -0.00004 -0.00007 2.10379 A10 2.09513 -0.00001 -0.00005 0.00000 -0.00006 2.09508 A11 2.08067 -0.00001 -0.00014 0.00003 -0.00013 2.08054 A12 2.10670 0.00002 0.00020 -0.00003 0.00019 2.10689 A13 2.09841 0.00000 -0.00001 0.00003 0.00002 2.09843 A14 2.09342 -0.00001 -0.00002 -0.00002 -0.00004 2.09339 A15 2.09135 0.00000 0.00003 -0.00001 0.00002 2.09137 A16 2.09265 0.00000 0.00003 -0.00002 0.00002 2.09267 A17 2.09531 0.00000 0.00001 0.00000 0.00001 2.09532 A18 2.09521 0.00000 -0.00004 0.00002 -0.00003 2.09518 A19 1.91761 0.00002 0.00020 0.00025 0.00045 1.91807 A20 1.98122 0.00000 -0.00022 0.00004 -0.00023 1.98099 A21 1.96249 -0.00003 -0.00018 -0.00013 -0.00029 1.96220 A22 1.89486 -0.00001 0.00054 -0.00025 0.00031 1.89517 A23 1.82753 0.00003 0.00010 0.00024 0.00033 1.82787 A24 1.87259 -0.00001 -0.00040 -0.00014 -0.00052 1.87207 A25 1.97771 0.00000 0.00021 -0.00004 0.00018 1.97789 A26 1.90087 0.00001 0.00001 0.00010 0.00009 1.90097 A27 1.96498 -0.00001 0.00021 -0.00021 0.00000 1.96498 A28 1.79445 0.00000 0.00005 0.00006 0.00012 1.79457 A29 1.90248 -0.00001 -0.00039 0.00010 -0.00029 1.90219 A30 1.91536 0.00000 -0.00012 0.00003 -0.00009 1.91527 A31 1.77626 -0.00001 0.00009 0.00008 0.00010 1.77636 A32 1.80178 0.00000 0.00015 -0.00006 0.00009 1.80187 A33 1.91193 0.00001 0.00005 0.00009 0.00015 1.91208 A34 2.08424 0.00000 -0.00003 -0.00002 -0.00008 2.08416 D1 -0.00430 0.00000 -0.00004 0.00001 -0.00003 -0.00433 D2 -3.13714 0.00000 -0.00004 -0.00002 -0.00005 -3.13720 D3 3.13580 0.00000 0.00000 -0.00005 -0.00005 3.13575 D4 0.00295 0.00000 0.00000 -0.00007 -0.00007 0.00288 D5 -0.01131 0.00000 0.00019 0.00006 0.00025 -0.01106 D6 3.13625 0.00000 0.00013 0.00009 0.00022 3.13647 D7 3.13178 0.00000 0.00015 0.00012 0.00027 3.13205 D8 -0.00384 0.00000 0.00009 0.00015 0.00024 -0.00360 D9 0.01766 0.00000 -0.00024 -0.00018 -0.00042 0.01724 D10 -3.09247 0.00000 -0.00034 -0.00032 -0.00066 -3.09313 D11 -3.13270 0.00000 -0.00024 -0.00016 -0.00040 -3.13310 D12 0.04035 0.00000 -0.00034 -0.00030 -0.00063 0.03972 D13 -0.01558 0.00000 0.00037 0.00029 0.00066 -0.01492 D14 3.08672 0.00000 0.00055 0.00026 0.00081 3.08753 D15 3.09442 0.00000 0.00047 0.00043 0.00090 3.09533 D16 -0.08646 0.00000 0.00064 0.00040 0.00105 -0.08541 D17 1.69322 0.00000 -0.00015 0.00001 -0.00014 1.69308 D18 -2.46467 0.00000 0.00054 -0.00011 0.00043 -2.46424 D19 -0.33475 -0.00003 -0.00030 -0.00037 -0.00066 -0.33541 D20 -1.41652 0.00000 -0.00025 -0.00013 -0.00038 -1.41690 D21 0.70877 0.00000 0.00044 -0.00025 0.00019 0.70896 D22 2.83870 -0.00003 -0.00040 -0.00050 -0.00091 2.83779 D23 0.00015 0.00000 -0.00023 -0.00023 -0.00045 -0.00031 D24 3.13941 0.00000 -0.00025 -0.00010 -0.00036 3.13905 D25 -3.10156 0.00000 -0.00040 -0.00020 -0.00060 -3.10215 D26 0.03771 0.00000 -0.00043 -0.00008 -0.00050 0.03720 D27 -2.82410 -0.00002 -0.00115 -0.00035 -0.00150 -2.82559 D28 -0.83856 -0.00001 -0.00096 -0.00024 -0.00119 -0.83976 D29 1.28992 -0.00001 -0.00096 -0.00028 -0.00124 1.28867 D30 0.27793 -0.00002 -0.00097 -0.00038 -0.00135 0.27658 D31 2.26347 -0.00001 -0.00079 -0.00027 -0.00105 2.26242 D32 -1.89124 -0.00001 -0.00079 -0.00031 -0.00110 -1.89234 D33 0.01336 0.00000 -0.00005 0.00005 -0.00001 0.01335 D34 -3.13420 0.00000 0.00000 0.00002 0.00002 -3.13418 D35 -3.12590 0.00000 -0.00003 -0.00007 -0.00010 -3.12600 D36 0.00972 0.00000 0.00003 -0.00010 -0.00007 0.00965 D37 -0.41517 -0.00002 -0.00118 -0.00016 -0.00133 -0.41651 D38 -2.39757 -0.00003 -0.00130 -0.00027 -0.00157 -2.39913 D39 1.72275 0.00001 -0.00068 0.00000 -0.00069 1.72207 D40 -0.25964 0.00000 -0.00081 -0.00011 -0.00092 -0.26056 D41 -2.59430 0.00003 -0.00050 0.00008 -0.00041 -2.59471 D42 1.70649 0.00002 -0.00062 -0.00003 -0.00064 1.70584 D43 1.10419 0.00000 -0.00019 -0.00027 -0.00047 1.10372 D44 -3.07652 0.00001 0.00009 -0.00024 -0.00016 -3.07668 D45 -1.05410 0.00000 -0.00038 -0.00008 -0.00047 -1.05456 D46 -0.46701 0.00002 0.00116 0.00038 0.00154 -0.46547 D47 1.43178 0.00002 0.00137 0.00038 0.00174 1.43352 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004322 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-1.060432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683357 -1.077333 0.178762 2 6 0 -4.290230 -1.101876 0.099423 3 6 0 -3.567002 0.094711 -0.043087 4 6 0 -4.261568 1.319460 -0.083832 5 6 0 -5.659822 1.335744 -0.000798 6 6 0 -6.370663 0.140434 0.122155 7 1 0 -1.815282 0.118036 -1.265617 8 1 0 -6.237327 -2.009323 0.283663 9 1 0 -3.763830 -2.053601 0.140118 10 6 0 -2.091023 0.059928 -0.188891 11 6 0 -3.482767 2.601463 -0.165561 12 1 0 -6.195304 2.284111 -0.030079 13 1 0 -7.457478 0.156129 0.179477 14 1 0 -4.074127 3.493584 0.123855 15 16 0 -1.232008 1.417570 0.711025 16 8 0 -2.442286 2.576508 0.819249 17 8 0 -0.212885 1.860571 -0.243558 18 1 0 -3.044587 2.769541 -1.168162 19 1 0 -1.654801 -0.893734 0.161982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395600 0.000000 3 C 2.429375 1.405414 0.000000 4 C 2.799117 2.428430 1.408578 0.000000 5 C 2.419864 2.797824 2.433484 1.400811 0.000000 6 C 1.399482 2.423231 2.808898 2.425039 1.396130 7 H 4.298505 3.078455 2.136269 2.970581 4.226472 8 H 1.089262 2.156059 3.415312 3.888376 3.406451 9 H 2.153874 1.088362 2.165075 3.416934 3.886168 10 C 3.785947 2.503882 1.483571 2.511718 3.794656 11 C 4.300546 3.799597 2.511155 1.502246 2.523640 12 H 3.406613 3.887285 3.420762 2.161660 1.089494 13 H 2.160771 3.408877 3.897321 3.411233 2.157675 14 H 4.846228 4.600604 3.440550 2.192050 2.680716 15 S 5.130531 4.009288 2.787622 3.133633 4.485412 16 O 4.925984 4.178942 2.857958 2.388621 3.544644 17 O 6.223801 5.051581 3.795860 4.087805 5.477544 18 H 4.855487 4.259844 2.948462 2.181639 3.202806 19 H 4.032773 2.644376 2.162312 3.428395 4.586640 6 7 8 9 10 6 C 0.000000 7 H 4.762133 0.000000 8 H 2.159935 5.145912 0.000000 9 H 3.407299 3.238663 2.478054 0.000000 10 C 4.291684 1.112991 4.657998 2.715426 0.000000 11 C 3.805179 3.187168 5.389689 4.673548 2.897739 12 H 2.156218 5.040142 4.305087 4.975618 4.670903 13 H 1.088439 5.824442 2.487731 4.304356 5.379943 14 H 4.064197 4.292707 5.914978 5.555880 3.977499 15 S 5.327627 2.436413 6.081073 4.334177 1.841452 16 O 4.674670 3.283883 5.976540 4.862674 2.733661 17 O 6.403971 2.578509 7.179689 5.298788 2.602442 18 H 4.431693 2.924237 5.927809 5.048921 3.034840 19 H 4.828089 1.757120 4.717933 2.407026 1.105836 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679427 2.483003 0.000000 14 H 1.108760 2.446613 4.752764 0.000000 15 S 2.689966 5.092586 6.374186 3.568226 0.000000 16 O 1.432855 3.859015 5.605327 1.996874 1.679173 17 O 3.353674 6.001191 7.454408 4.208433 1.464954 18 H 1.107005 3.384951 5.302797 1.803745 2.940171 19 H 3.957922 5.545427 5.896913 5.010305 2.412950 16 17 18 19 16 O 0.000000 17 O 2.571450 0.000000 18 H 2.085625 3.114427 0.000000 19 H 3.618662 3.135247 4.137677 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 -2.997858 -0.931316 0.162663 2 6 0 -1.724704 -1.489864 0.041007 3 6 0 -0.605266 -0.665161 -0.163720 4 6 0 -0.779437 0.731318 -0.223744 5 6 0 -2.060330 1.284278 -0.097962 6 6 0 -3.168657 0.455632 0.086801 7 1 0 0.969801 -1.338704 -1.440101 8 1 0 -3.861397 -1.577350 0.315741 9 1 0 -1.601290 -2.569751 0.097088 10 6 0 0.737688 -1.266203 -0.354000 11 6 0 0.426493 1.614720 -0.372328 12 1 0 -2.192939 2.364764 -0.142248 13 1 0 -4.163389 0.888096 0.177255 14 1 0 0.233999 2.670741 -0.094637 15 16 0 2.087276 -0.325149 0.473029 16 8 0 1.418105 1.211206 0.580014 17 8 0 3.157841 -0.325115 -0.526961 18 1 0 0.853682 1.582848 -1.393090 19 1 0 0.789982 -2.307417 0.014799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885898 0.5673365 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 341.1018064621 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000014 -0.000005 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) = -0.789677595849E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017604 -0.000009630 0.000000379 2 6 -0.000019847 -0.000000776 -0.000001153 3 6 0.000002453 -0.000008250 -0.000003881 4 6 -0.000004604 -0.000011408 0.000000219 5 6 -0.000008440 -0.000010800 0.000005279 6 6 -0.000000658 0.000018840 -0.000002140 7 1 -0.000003725 0.000013151 0.000016246 8 1 -0.000001234 0.000000954 -0.000000858 9 1 0.000002451 -0.000000200 -0.000001901 10 6 0.000014934 0.000020362 -0.000051735 11 6 0.000033669 0.000013693 0.000043751 12 1 0.000001364 0.000002870 0.000000896 13 1 0.000000459 -0.000001915 0.000001846 14 1 -0.000005355 -0.000000417 -0.000001115 15 16 -0.000010680 -0.000003500 0.000003724 16 8 -0.000016884 -0.000003089 -0.000029529 17 8 0.000003064 0.000002869 -0.000003327 18 1 0.000003085 -0.000009455 -0.000012121 19 1 -0.000007656 -0.000013297 0.000035422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051735 RMS 0.000014356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034625 RMS 0.000006793 Search for a local minimum. Step number 25 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.31D-07 DEPred=-1.06D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 5.47D-03 DXMaxT set to 2.86D+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 0 1 0 Eigenvalues --- 0.00102 0.00583 0.00901 0.01883 0.01972 Eigenvalues --- 0.02017 0.02104 0.02146 0.02163 0.02197 Eigenvalues --- 0.02300 0.04274 0.05128 0.06921 0.07098 Eigenvalues --- 0.07918 0.09530 0.11607 0.11928 0.12271 Eigenvalues --- 0.13692 0.15980 0.15993 0.16002 0.16045 Eigenvalues --- 0.18221 0.19838 0.22000 0.22469 0.22662 Eigenvalues --- 0.24334 0.25861 0.33544 0.33671 0.33684 Eigenvalues --- 0.33740 0.34021 0.35416 0.37097 0.37660 Eigenvalues --- 0.37980 0.38910 0.39511 0.40198 0.42185 Eigenvalues --- 0.44063 0.44551 0.47690 0.48487 0.52347 Eigenvalues --- 0.55911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.24961969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54561 -0.70057 0.20981 -0.07068 0.01584 Iteration 1 RMS(Cart)= 0.00050551 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00001 -0.00003 -0.00001 -0.00004 2.63727 R2 2.64464 0.00001 0.00002 0.00001 0.00003 2.64467 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65585 0.00000 0.00002 0.00001 0.00004 2.65588 R5 2.05671 0.00000 -0.00001 0.00001 0.00001 2.05671 R6 2.66183 -0.00001 0.00001 -0.00005 -0.00003 2.66179 R7 2.80354 0.00000 0.00003 0.00000 0.00004 2.80358 R8 2.64715 0.00000 0.00003 0.00000 0.00003 2.64718 R9 2.83883 0.00001 -0.00003 0.00002 -0.00001 2.83883 R10 2.63830 -0.00001 -0.00004 0.00000 -0.00004 2.63826 R11 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R12 2.05685 0.00000 0.00001 0.00000 0.00000 2.05685 R13 2.10325 -0.00002 -0.00019 0.00004 -0.00015 2.10310 R14 3.47984 -0.00001 0.00004 0.00000 0.00004 3.47988 R15 2.08973 0.00002 0.00010 0.00002 0.00012 2.08985 R16 2.09525 0.00000 0.00003 -0.00001 0.00002 2.09527 R17 2.70770 -0.00003 -0.00005 -0.00006 -0.00011 2.70759 R18 2.09194 0.00001 0.00003 0.00003 0.00006 2.09200 R19 3.17318 -0.00001 -0.00007 0.00006 -0.00002 3.17316 R20 2.76836 0.00001 0.00004 -0.00003 0.00001 2.76837 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09814 A2 2.09220 0.00000 0.00000 0.00002 0.00002 2.09222 A3 2.09283 0.00000 0.00000 -0.00001 -0.00001 2.09282 A4 2.09958 0.00000 0.00001 0.00001 0.00002 2.09960 A5 2.08985 0.00000 0.00000 0.00001 0.00001 2.08985 A6 2.09373 0.00000 -0.00001 -0.00002 -0.00003 2.09370 A7 2.08229 0.00000 0.00000 -0.00002 -0.00002 2.08227 A8 2.09667 0.00001 -0.00011 0.00003 -0.00008 2.09659 A9 2.10379 -0.00001 0.00011 0.00000 0.00011 2.10390 A10 2.09508 0.00000 -0.00003 0.00003 0.00000 2.09508 A11 2.08054 0.00000 0.00005 -0.00001 0.00004 2.08059 A12 2.10689 0.00000 -0.00002 -0.00001 -0.00004 2.10685 A13 2.09843 0.00000 0.00003 -0.00001 0.00002 2.09845 A14 2.09339 0.00000 -0.00004 0.00000 -0.00004 2.09334 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09267 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09530 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.91807 0.00001 0.00015 -0.00001 0.00013 1.91820 A20 1.98099 0.00001 0.00011 0.00005 0.00017 1.98116 A21 1.96220 -0.00002 -0.00026 -0.00006 -0.00032 1.96188 A22 1.89517 -0.00001 0.00002 -0.00005 -0.00003 1.89513 A23 1.82787 0.00002 0.00026 0.00009 0.00035 1.82822 A24 1.87207 0.00000 -0.00027 -0.00001 -0.00029 1.87178 A25 1.97789 0.00000 0.00003 -0.00003 0.00000 1.97789 A26 1.90097 0.00001 0.00009 -0.00001 0.00008 1.90105 A27 1.96498 -0.00001 -0.00004 -0.00009 -0.00013 1.96484 A28 1.79457 0.00000 0.00003 0.00003 0.00006 1.79463 A29 1.90219 0.00001 -0.00008 0.00007 -0.00001 1.90218 A30 1.91527 0.00000 -0.00003 0.00005 0.00002 1.91529 A31 1.77636 0.00000 0.00009 -0.00001 0.00008 1.77644 A32 1.80187 0.00000 0.00002 -0.00001 0.00000 1.80188 A33 1.91208 0.00000 0.00011 -0.00013 -0.00001 1.91207 A34 2.08416 0.00001 0.00000 -0.00006 -0.00005 2.08411 D1 -0.00433 0.00000 -0.00001 -0.00001 -0.00002 -0.00435 D2 -3.13720 0.00000 0.00000 -0.00004 -0.00005 -3.13724 D3 3.13575 0.00000 -0.00004 0.00005 0.00001 3.13576 D4 0.00288 0.00000 -0.00003 0.00001 -0.00002 0.00286 D5 -0.01106 0.00000 0.00009 0.00006 0.00015 -0.01091 D6 3.13647 0.00000 0.00007 0.00007 0.00014 3.13661 D7 3.13205 0.00000 0.00011 0.00001 0.00012 3.13217 D8 -0.00360 0.00000 0.00009 0.00002 0.00011 -0.00349 D9 0.01724 0.00000 -0.00016 -0.00004 -0.00020 0.01704 D10 -3.09313 0.00000 -0.00025 -0.00011 -0.00036 -3.09349 D11 -3.13310 0.00000 -0.00017 -0.00001 -0.00017 -3.13327 D12 0.03972 0.00000 -0.00026 -0.00007 -0.00033 0.03939 D13 -0.01492 0.00000 0.00025 0.00004 0.00029 -0.01463 D14 3.08753 0.00000 0.00032 0.00010 0.00042 3.08795 D15 3.09533 0.00000 0.00034 0.00011 0.00044 3.09577 D16 -0.08541 0.00000 0.00041 0.00017 0.00057 -0.08484 D17 1.69308 0.00000 -0.00088 -0.00004 -0.00092 1.69216 D18 -2.46424 0.00000 -0.00067 -0.00008 -0.00075 -2.46499 D19 -0.33541 -0.00001 -0.00114 -0.00011 -0.00125 -0.33666 D20 -1.41690 0.00000 -0.00097 -0.00011 -0.00108 -1.41798 D21 0.70896 0.00000 -0.00076 -0.00015 -0.00090 0.70806 D22 2.83779 -0.00001 -0.00123 -0.00018 -0.00140 2.83639 D23 -0.00031 0.00000 -0.00018 0.00002 -0.00016 -0.00047 D24 3.13905 0.00000 -0.00012 -0.00005 -0.00017 3.13888 D25 -3.10215 0.00000 -0.00025 -0.00005 -0.00030 -3.10245 D26 0.03720 0.00000 -0.00018 -0.00012 -0.00030 0.03690 D27 -2.82559 0.00000 -0.00011 -0.00017 -0.00028 -2.82587 D28 -0.83976 0.00000 0.00001 -0.00016 -0.00015 -0.83991 D29 1.28867 0.00000 0.00001 -0.00016 -0.00016 1.28852 D30 0.27658 -0.00001 -0.00004 -0.00010 -0.00015 0.27644 D31 2.26242 0.00000 0.00008 -0.00010 -0.00002 2.26240 D32 -1.89234 0.00000 0.00007 -0.00010 -0.00003 -1.89236 D33 0.01335 0.00000 0.00001 -0.00006 -0.00006 0.01330 D34 -3.13418 0.00000 0.00003 -0.00008 -0.00005 -3.13423 D35 -3.12600 0.00000 -0.00006 0.00000 -0.00005 -3.12606 D36 0.00965 0.00000 -0.00003 -0.00001 -0.00004 0.00960 D37 -0.41651 -0.00001 0.00059 0.00010 0.00069 -0.41582 D38 -2.39913 -0.00001 0.00043 0.00024 0.00067 -2.39846 D39 1.72207 0.00000 0.00087 0.00008 0.00095 1.72301 D40 -0.26056 0.00000 0.00071 0.00022 0.00093 -0.25963 D41 -2.59471 0.00001 0.00104 0.00015 0.00120 -2.59352 D42 1.70584 0.00001 0.00089 0.00030 0.00118 1.70702 D43 1.10372 0.00000 -0.00008 0.00012 0.00004 1.10376 D44 -3.07668 0.00000 0.00002 0.00009 0.00011 -3.07657 D45 -1.05456 0.00001 -0.00007 0.00021 0.00014 -1.05443 D46 -0.46547 0.00001 -0.00021 -0.00009 -0.00030 -0.46577 D47 1.43352 0.00000 -0.00011 -0.00016 -0.00027 1.43325 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002968 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.590365D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683372 -1.077350 0.178381 2 6 0 -4.290268 -1.101893 0.098975 3 6 0 -3.566984 0.094730 -0.043150 4 6 0 -4.261536 1.319474 -0.083682 5 6 0 -5.659793 1.335766 -0.000471 6 6 0 -6.370656 0.140469 0.122250 7 1 0 -1.814817 0.117117 -1.265155 8 1 0 -6.237373 -2.009355 0.282991 9 1 0 -3.763877 -2.053639 0.139340 10 6 0 -2.090949 0.059839 -0.188565 11 6 0 -3.482793 2.601500 -0.165546 12 1 0 -6.195223 2.284179 -0.029435 13 1 0 -7.457462 0.156167 0.179756 14 1 0 -4.074197 3.493636 0.123782 15 16 0 -1.231854 1.417906 0.710680 16 8 0 -2.442212 2.576731 0.819074 17 8 0 -0.213130 1.860814 -0.244380 18 1 0 -3.044772 2.769431 -1.168275 19 1 0 -1.655077 -0.893598 0.163552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429392 1.405434 0.000000 4 C 2.799117 2.428416 1.408561 0.000000 5 C 2.419850 2.797797 2.433484 1.400826 0.000000 6 C 1.399498 2.423225 2.808919 2.425046 1.396109 7 H 4.298402 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156053 3.415335 3.888377 3.406432 9 H 2.153863 1.088365 2.165077 3.416913 3.886144 10 C 3.785941 2.503858 1.483591 2.511798 3.794736 11 C 4.300555 3.799619 2.511169 1.502243 2.523621 12 H 3.406620 3.887264 3.420748 2.161653 1.089500 13 H 2.160779 3.408865 3.897343 3.411250 2.157672 14 H 4.846271 4.600673 3.440595 2.192058 2.680664 15 S 5.130854 4.009672 2.787811 3.133636 4.485436 16 O 4.926247 4.179249 2.858124 2.388640 3.544640 17 O 6.223751 5.051591 3.795772 4.087599 5.477345 18 H 4.855246 4.259616 2.948328 2.181567 3.202733 19 H 4.032510 2.644199 2.162153 3.428183 4.586362 6 7 8 9 10 6 C 0.000000 7 H 4.762469 0.000000 8 H 2.159941 5.145642 0.000000 9 H 3.407302 3.237842 2.478059 0.000000 10 C 4.291737 1.112913 4.657978 2.715327 0.000000 11 C 3.805162 3.188016 5.389701 4.673574 2.897897 12 H 2.156218 5.040944 4.305092 4.975600 4.670983 13 H 1.088439 5.824838 2.487722 4.304352 5.380001 14 H 4.064168 4.293579 5.915031 5.555970 3.977662 15 S 5.327794 2.436354 6.081468 4.334651 1.841475 16 O 4.674784 3.284408 5.976856 4.863040 2.733764 17 O 6.403838 2.578345 7.179681 5.298867 2.602466 18 H 4.431524 2.925225 5.927534 5.048660 3.035045 19 H 4.827804 1.757346 4.717691 2.406931 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.734318 0.000000 13 H 4.679411 2.483032 0.000000 14 H 1.108772 2.446429 4.752717 0.000000 15 S 2.689870 5.092469 6.374329 3.568196 0.000000 16 O 1.432794 3.858840 5.605407 1.996877 1.679164 17 O 3.353435 6.000906 7.454265 4.208264 1.464959 18 H 1.107036 3.384933 5.302657 1.803774 2.940028 19 H 3.957849 5.545127 5.896604 5.010144 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 2.085610 3.114059 0.000000 19 H 3.618352 3.135667 4.137970 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 -2.998013 -0.931189 0.162369 2 6 0 -1.724911 -1.489831 0.040803 3 6 0 -0.605326 -0.665212 -0.163588 4 6 0 -0.779380 0.731264 -0.223605 5 6 0 -2.060237 1.284339 -0.097802 6 6 0 -3.168655 0.455809 0.086778 7 1 0 0.969851 -1.340065 -1.439237 8 1 0 -3.861650 -1.577152 0.315193 9 1 0 -1.601603 -2.569742 0.096712 10 6 0 0.737626 -1.266484 -0.353313 11 6 0 0.426567 1.614607 -0.372371 12 1 0 -2.192691 2.364857 -0.141931 13 1 0 -4.163347 0.888354 0.177294 14 1 0 0.234088 2.670708 -0.094924 15 16 0 2.087435 -0.325057 0.472982 16 8 0 1.418250 1.211288 0.579889 17 8 0 3.157638 -0.325173 -0.527403 18 1 0 0.853609 1.582488 -1.393220 19 1 0 0.789643 -2.307283 0.016880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254766 0.6885752 0.5673172 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 341.1008807439 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000006 0.000018 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) = -0.789678033726E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008124 -0.000004748 0.000000494 2 6 -0.000008586 0.000000673 0.000001522 3 6 0.000002645 -0.000000073 -0.000004256 4 6 -0.000006318 -0.000016040 -0.000000033 5 6 -0.000003963 0.000000424 0.000002164 6 6 -0.000001629 0.000007260 -0.000001119 7 1 -0.000001035 0.000005278 -0.000008502 8 1 -0.000000677 0.000000904 -0.000000730 9 1 0.000001463 -0.000000346 -0.000001121 10 6 0.000008350 0.000001305 0.000012603 11 6 0.000012238 0.000021572 0.000010552 12 1 0.000000319 -0.000000062 -0.000000472 13 1 0.000000930 -0.000001291 0.000000483 14 1 -0.000000426 -0.000004587 -0.000000338 15 16 -0.000009684 -0.000001013 -0.000002225 16 8 0.000000337 -0.000005315 -0.000008250 17 8 0.000000741 0.000001487 -0.000000770 18 1 0.000000704 -0.000004896 -0.000003406 19 1 -0.000003533 -0.000000532 0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021572 RMS 0.000005792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012795 RMS 0.000002563 Search for a local minimum. Step number 26 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.38D-08 DEPred=-3.59D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.83D-03 DXMaxT set to 2.86D+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 0 1 0 Eigenvalues --- 0.00109 0.00593 0.00836 0.01882 0.01972 Eigenvalues --- 0.02019 0.02104 0.02147 0.02166 0.02197 Eigenvalues --- 0.02301 0.04401 0.04995 0.06386 0.07121 Eigenvalues --- 0.07902 0.09518 0.11213 0.11828 0.12203 Eigenvalues --- 0.13199 0.15968 0.15997 0.16002 0.16034 Eigenvalues --- 0.17968 0.19387 0.22001 0.22371 0.22655 Eigenvalues --- 0.24377 0.25563 0.33374 0.33663 0.33672 Eigenvalues --- 0.33696 0.33769 0.35180 0.37050 0.37315 Eigenvalues --- 0.37963 0.38865 0.39550 0.40169 0.42079 Eigenvalues --- 0.43905 0.44187 0.46789 0.48482 0.52102 Eigenvalues --- 0.55831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.33721133D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09912 -0.07225 -0.06062 0.04840 -0.01465 Iteration 1 RMS(Cart)= 0.00005241 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00000 -0.00001 -0.00001 -0.00001 2.63725 R2 2.64467 0.00000 0.00001 0.00001 0.00001 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00000 0.00000 0.00000 2.65589 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66179 0.00000 0.00000 -0.00001 -0.00001 2.66179 R7 2.80358 0.00000 0.00000 0.00000 0.00000 2.80358 R8 2.64718 0.00000 0.00000 0.00000 0.00001 2.64718 R9 2.83883 0.00001 0.00001 0.00003 0.00003 2.83886 R10 2.63826 0.00000 -0.00001 0.00000 -0.00001 2.63826 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00001 -0.00001 0.00002 0.00001 2.10311 R14 3.47988 -0.00001 -0.00002 -0.00001 -0.00002 3.47986 R15 2.08985 0.00000 0.00002 -0.00001 0.00001 2.08986 R16 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09527 R17 2.70759 -0.00001 -0.00002 -0.00001 -0.00003 2.70756 R18 2.09200 0.00000 0.00001 0.00000 0.00001 2.09201 R19 3.17316 -0.00001 -0.00001 -0.00001 -0.00002 3.17314 R20 2.76837 0.00000 0.00001 0.00000 0.00001 2.76838 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00001 0.00001 2.09223 A3 2.09282 0.00000 0.00000 -0.00001 -0.00001 2.09281 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A6 2.09370 0.00000 -0.00001 -0.00001 -0.00001 2.09369 A7 2.08227 0.00000 0.00000 0.00000 -0.00001 2.08226 A8 2.09659 0.00000 -0.00001 0.00002 0.00001 2.09660 A9 2.10390 0.00000 0.00002 -0.00002 0.00000 2.10390 A10 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A11 2.08059 0.00000 0.00002 -0.00002 -0.00001 2.08058 A12 2.10685 0.00000 -0.00002 0.00001 0.00000 2.10685 A13 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09844 A14 2.09334 0.00000 -0.00001 0.00000 0.00000 2.09334 A15 2.09139 0.00000 0.00000 0.00001 0.00001 2.09140 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09530 0.00000 0.00000 -0.00001 -0.00001 2.09529 A18 2.09521 0.00000 0.00000 0.00001 0.00001 2.09522 A19 1.91820 0.00000 0.00001 -0.00002 -0.00001 1.91819 A20 1.98116 0.00000 0.00003 -0.00002 0.00001 1.98117 A21 1.96188 0.00000 -0.00004 0.00000 -0.00004 1.96184 A22 1.89513 0.00000 -0.00003 0.00000 -0.00002 1.89511 A23 1.82822 0.00000 0.00004 0.00002 0.00007 1.82829 A24 1.87178 0.00000 -0.00002 0.00002 0.00000 1.87178 A25 1.97789 0.00000 -0.00001 0.00000 -0.00001 1.97788 A26 1.90105 0.00000 0.00002 -0.00002 0.00000 1.90105 A27 1.96484 0.00000 -0.00003 -0.00003 -0.00006 1.96479 A28 1.79463 0.00000 0.00000 0.00002 0.00002 1.79465 A29 1.90218 0.00000 0.00001 0.00002 0.00004 1.90221 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A31 1.77644 0.00000 0.00001 -0.00001 0.00001 1.77645 A32 1.80188 0.00000 0.00000 0.00001 0.00000 1.80188 A33 1.91207 0.00000 0.00001 -0.00001 -0.00001 1.91206 A34 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 D1 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D2 -3.13724 0.00000 0.00000 0.00001 0.00001 -3.13723 D3 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01091 0.00000 0.00001 0.00001 0.00002 -0.01089 D6 3.13661 0.00000 0.00001 0.00001 0.00002 3.13663 D7 3.13217 0.00000 0.00001 0.00002 0.00003 3.13220 D8 -0.00349 0.00000 0.00001 0.00002 0.00003 -0.00347 D9 0.01704 0.00000 -0.00001 -0.00001 -0.00002 0.01702 D10 -3.09349 0.00000 -0.00003 -0.00002 -0.00005 -3.09354 D11 -3.13327 0.00000 -0.00001 -0.00003 -0.00005 -3.13331 D12 0.03939 0.00000 -0.00003 -0.00004 -0.00007 0.03932 D13 -0.01463 0.00000 0.00002 0.00002 0.00004 -0.01458 D14 3.08795 0.00000 0.00003 0.00003 0.00006 3.08801 D15 3.09577 0.00000 0.00003 0.00003 0.00007 3.09584 D16 -0.08484 0.00000 0.00004 0.00004 0.00009 -0.08475 D17 1.69216 0.00000 -0.00011 0.00012 0.00001 1.69217 D18 -2.46499 0.00000 -0.00012 0.00010 -0.00002 -2.46501 D19 -0.33666 0.00000 -0.00015 0.00010 -0.00005 -0.33671 D20 -1.41798 0.00000 -0.00013 0.00011 -0.00002 -1.41800 D21 0.70806 0.00000 -0.00013 0.00009 -0.00005 0.70801 D22 2.83639 0.00000 -0.00016 0.00009 -0.00007 2.83632 D23 -0.00047 0.00000 -0.00001 -0.00002 -0.00003 -0.00050 D24 3.13888 0.00000 -0.00001 0.00000 -0.00001 3.13887 D25 -3.10245 0.00000 -0.00002 -0.00003 -0.00005 -3.10250 D26 0.03690 0.00000 -0.00002 -0.00001 -0.00003 0.03688 D27 -2.82587 0.00000 0.00004 -0.00011 -0.00007 -2.82594 D28 -0.83991 0.00000 0.00005 -0.00009 -0.00005 -0.83995 D29 1.28852 0.00000 0.00005 -0.00011 -0.00007 1.28845 D30 0.27644 0.00000 0.00004 -0.00010 -0.00005 0.27639 D31 2.26240 0.00000 0.00005 -0.00008 -0.00003 2.26237 D32 -1.89236 0.00000 0.00006 -0.00010 -0.00005 -1.89241 D33 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D34 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13422 D35 -3.12606 0.00000 -0.00001 -0.00002 -0.00002 -3.12608 D36 0.00960 0.00000 -0.00001 -0.00002 -0.00002 0.00958 D37 -0.41582 0.00000 0.00012 -0.00015 -0.00003 -0.41585 D38 -2.39846 0.00000 0.00011 -0.00014 -0.00003 -2.39850 D39 1.72301 0.00000 0.00013 -0.00019 -0.00005 1.72296 D40 -0.25963 0.00000 0.00012 -0.00018 -0.00005 -0.25968 D41 -2.59352 0.00000 0.00016 -0.00015 0.00002 -2.59350 D42 1.70702 0.00000 0.00015 -0.00014 0.00002 1.70704 D43 1.10376 0.00000 -0.00003 0.00000 -0.00004 1.10372 D44 -3.07657 0.00000 -0.00003 0.00000 -0.00004 -3.07660 D45 -1.05443 0.00000 -0.00002 0.00004 0.00002 -1.05440 D46 -0.46577 0.00000 -0.00005 0.00011 0.00006 -0.46571 D47 1.43325 0.00000 -0.00004 0.00011 0.00007 1.43332 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.835266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -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) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -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) 1.5022 -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) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -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) 120.2148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8755 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7398 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.96 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1258 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0392 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2088 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7137 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2321 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0521 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0468 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9048 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4076 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5832 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7491 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2451 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.325 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.922 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5771 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8245 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9867 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7378 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7828 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2399 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5533 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7509 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6252 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7147 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.46 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9764 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2438 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.523 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2568 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.838 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9266 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3746 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8609 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9536 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2334 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2442 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5687 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0269 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7573 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9103 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1231 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8266 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8388 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.626 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4243 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7619 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1099 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5503 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8248 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4219 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7215 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8756 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.5976 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8053 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2408 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2744 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4142 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6867 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683372 -1.077350 0.178381 2 6 0 -4.290268 -1.101893 0.098975 3 6 0 -3.566984 0.094730 -0.043150 4 6 0 -4.261536 1.319474 -0.083682 5 6 0 -5.659793 1.335766 -0.000471 6 6 0 -6.370656 0.140469 0.122250 7 1 0 -1.814817 0.117117 -1.265155 8 1 0 -6.237373 -2.009355 0.282991 9 1 0 -3.763877 -2.053639 0.139340 10 6 0 -2.090949 0.059839 -0.188565 11 6 0 -3.482793 2.601500 -0.165546 12 1 0 -6.195223 2.284179 -0.029435 13 1 0 -7.457462 0.156167 0.179756 14 1 0 -4.074197 3.493636 0.123782 15 16 0 -1.231854 1.417906 0.710680 16 8 0 -2.442212 2.576731 0.819074 17 8 0 -0.213130 1.860814 -0.244380 18 1 0 -3.044772 2.769431 -1.168275 19 1 0 -1.655077 -0.893598 0.163552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429392 1.405434 0.000000 4 C 2.799117 2.428416 1.408561 0.000000 5 C 2.419850 2.797797 2.433484 1.400826 0.000000 6 C 1.399498 2.423225 2.808919 2.425046 1.396109 7 H 4.298402 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156053 3.415335 3.888377 3.406432 9 H 2.153863 1.088365 2.165077 3.416913 3.886144 10 C 3.785941 2.503858 1.483591 2.511798 3.794736 11 C 4.300555 3.799619 2.511169 1.502243 2.523621 12 H 3.406620 3.887264 3.420748 2.161653 1.089500 13 H 2.160779 3.408865 3.897343 3.411250 2.157672 14 H 4.846271 4.600673 3.440595 2.192058 2.680664 15 S 5.130854 4.009672 2.787811 3.133636 4.485436 16 O 4.926247 4.179249 2.858124 2.388640 3.544640 17 O 6.223751 5.051591 3.795772 4.087599 5.477345 18 H 4.855246 4.259616 2.948328 2.181567 3.202733 19 H 4.032510 2.644199 2.162153 3.428183 4.586362 6 7 8 9 10 6 C 0.000000 7 H 4.762469 0.000000 8 H 2.159941 5.145642 0.000000 9 H 3.407302 3.237842 2.478059 0.000000 10 C 4.291737 1.112913 4.657978 2.715327 0.000000 11 C 3.805162 3.188016 5.389701 4.673574 2.897897 12 H 2.156218 5.040944 4.305092 4.975600 4.670983 13 H 1.088439 5.824838 2.487722 4.304352 5.380001 14 H 4.064168 4.293579 5.915031 5.555970 3.977662 15 S 5.327794 2.436354 6.081468 4.334651 1.841475 16 O 4.674784 3.284408 5.976856 4.863040 2.733764 17 O 6.403838 2.578345 7.179681 5.298867 2.602466 18 H 4.431524 2.925225 5.927534 5.048660 3.035045 19 H 4.827804 1.757346 4.717691 2.406931 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.734318 0.000000 13 H 4.679411 2.483032 0.000000 14 H 1.108772 2.446429 4.752717 0.000000 15 S 2.689870 5.092469 6.374329 3.568196 0.000000 16 O 1.432794 3.858840 5.605407 1.996877 1.679164 17 O 3.353435 6.000906 7.454265 4.208264 1.464959 18 H 1.107036 3.384933 5.302657 1.803774 2.940028 19 H 3.957849 5.545127 5.896604 5.010144 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 2.085610 3.114059 0.000000 19 H 3.618352 3.135667 4.137970 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 -2.998013 -0.931189 0.162369 2 6 0 -1.724911 -1.489831 0.040803 3 6 0 -0.605326 -0.665212 -0.163588 4 6 0 -0.779380 0.731264 -0.223605 5 6 0 -2.060237 1.284339 -0.097802 6 6 0 -3.168655 0.455809 0.086778 7 1 0 0.969851 -1.340065 -1.439237 8 1 0 -3.861650 -1.577152 0.315193 9 1 0 -1.601603 -2.569742 0.096712 10 6 0 0.737626 -1.266484 -0.353313 11 6 0 0.426567 1.614607 -0.372371 12 1 0 -2.192691 2.364857 -0.141931 13 1 0 -4.163347 0.888354 0.177294 14 1 0 0.234088 2.670708 -0.094924 15 16 0 2.087435 -0.325057 0.472982 16 8 0 1.418250 1.211288 0.579889 17 8 0 3.157638 -0.325173 -0.527403 18 1 0 0.853609 1.582488 -1.393220 19 1 0 0.789643 -2.307283 0.016880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254766 0.6885752 0.5673172 ********************************************************************** 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 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30694 -0.21958 -0.15099 0.36053 2 1PX 0.01698 0.09889 -0.04657 0.06041 0.04431 3 1PY 0.00711 0.06949 -0.03946 -0.11449 -0.02416 4 1PZ -0.00255 -0.01734 0.00894 -0.00022 -0.00383 5 2 C 1S 0.05807 0.32379 -0.18364 0.18945 0.29215 6 1PX 0.02541 -0.00043 0.03879 0.16875 -0.10617 7 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 8 1PZ -0.00426 -0.00908 0.00016 -0.02322 0.01415 9 3 C 1S 0.15795 0.36640 -0.05447 0.40559 -0.04527 10 1PX 0.04853 -0.09679 0.08982 0.10181 -0.07737 11 1PY 0.02177 0.06032 0.05206 -0.11166 -0.16548 12 1PZ -0.00247 0.00853 -0.00770 -0.01290 0.02785 13 4 C 1S 0.13607 0.38619 0.06606 -0.01071 -0.39829 14 1PX 0.04637 -0.06545 0.14803 0.11088 -0.00913 15 1PY -0.02672 -0.06332 0.06625 -0.16875 -0.10192 16 1PZ 0.00315 0.01562 -0.00182 -0.01144 0.01945 17 5 C 1S 0.04607 0.33291 -0.11003 -0.30108 -0.25339 18 1PX 0.02293 0.03505 0.06221 0.06710 -0.15213 19 1PY -0.01833 -0.11932 0.06337 0.03181 -0.03080 20 1PZ -0.00045 0.00343 -0.00728 -0.01175 0.02353 21 6 C 1S 0.02684 0.30637 -0.20265 -0.33282 0.12036 22 1PX 0.01672 0.11472 -0.04471 -0.04997 -0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01898 -0.15162 24 1PZ -0.00145 -0.01056 0.00319 0.00641 0.01722 25 7 H 1S 0.09759 0.02877 -0.01007 0.17639 -0.02082 26 8 H 1S 0.00603 0.08675 -0.07204 -0.05849 0.15378 27 9 H 1S 0.01995 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23188 0.08731 -0.01222 0.44147 -0.02783 29 1PX 0.04993 -0.09981 -0.01379 -0.11242 0.00170 30 1PY 0.07259 0.02399 0.02894 0.01408 -0.02587 31 1PZ 0.02521 0.00378 0.00258 0.01310 0.01613 32 11 C 1S 0.16108 0.18115 0.35701 -0.09945 -0.26649 33 1PX 0.04581 -0.04944 0.10911 -0.02860 0.18795 34 1PY -0.07156 -0.05001 -0.06430 -0.03239 0.00293 35 1PZ 0.03865 0.02532 0.10941 -0.04077 0.06857 36 12 H 1S 0.01368 0.09940 -0.02196 -0.12625 -0.12386 37 13 H 1S 0.00538 0.08615 -0.06564 -0.13327 0.04946 38 14 H 1S 0.04341 0.06848 0.13035 -0.06316 -0.12685 39 15 S 1S 0.57419 -0.15241 -0.08837 0.02186 0.06610 40 1PX 0.05123 -0.11358 -0.18565 -0.14057 -0.07116 41 1PY 0.06731 0.00455 0.12773 -0.09945 0.12193 42 1PZ -0.23577 0.07901 0.09886 0.00696 0.05454 43 1D 0 -0.00364 -0.00591 -0.01743 -0.00589 -0.01520 44 1D+1 -0.04778 0.02847 0.03677 0.02839 0.00842 45 1D-1 0.00690 -0.00252 -0.00420 0.00691 0.00313 46 1D+2 0.02413 -0.01125 -0.02689 -0.00096 -0.02387 47 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 48 16 O 1S 0.32444 0.07917 0.59711 -0.20640 0.41897 49 1PX -0.00068 -0.07351 -0.13743 0.01272 0.07839 50 1PY -0.12125 0.02226 -0.00707 -0.02891 -0.08757 51 1PZ -0.09592 -0.03309 -0.14162 0.03829 0.01340 52 17 O 1S 0.47032 -0.24417 -0.33615 -0.18698 -0.13305 53 1PX -0.21762 0.08182 0.08825 0.02087 0.01675 54 1PY 0.00874 0.00107 0.02105 -0.02019 0.02143 55 1PZ 0.16651 -0.07855 -0.09283 -0.04593 -0.01481 56 18 H 1S 0.07071 0.06275 0.13007 -0.02909 -0.11222 57 19 H 1S 0.07886 0.03202 -0.02006 0.19529 0.00352 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17637 0.28051 0.23755 -0.01771 -0.21939 2 1PX 0.10663 -0.14616 -0.04373 0.16228 0.08419 3 1PY -0.16705 0.07092 -0.06227 -0.24046 0.11834 4 1PZ -0.00228 0.01265 0.01122 -0.00255 -0.01727 5 2 C 1S 0.32381 -0.12602 -0.09552 0.30202 0.15642 6 1PX -0.07454 -0.14317 -0.21459 -0.09920 0.21976 7 1PY -0.00019 -0.05843 0.04706 -0.17915 0.00723 8 1PZ 0.00822 0.02000 0.03029 0.02776 -0.02226 9 3 C 1S 0.03802 -0.19600 -0.10112 -0.27453 0.12798 10 1PX -0.16201 0.19738 0.00125 -0.07480 -0.12839 11 1PY -0.00850 -0.07622 0.25825 -0.21599 -0.11419 12 1PZ 0.01761 -0.03067 0.00462 0.03357 0.04565 13 4 C 1S 0.05678 -0.17345 0.25409 -0.09598 -0.17862 14 1PX 0.13362 0.18469 0.06769 -0.15520 0.13894 15 1PY 0.02206 0.13587 -0.00426 0.31347 -0.07397 16 1PZ -0.01782 -0.03738 -0.02035 0.00034 -0.03973 17 5 C 1S -0.28705 -0.14613 -0.15195 0.30061 -0.08859 18 1PX 0.13718 -0.12516 0.20320 0.07312 -0.25778 19 1PY 0.02350 0.02717 -0.04597 0.17446 -0.01067 20 1PZ -0.01764 0.01253 -0.02569 -0.01943 0.02300 21 6 C 1S -0.28158 0.24812 -0.14401 -0.21355 0.20146 22 1PX -0.03766 -0.12612 -0.02551 0.12819 -0.07096 23 1PY -0.14868 -0.12473 -0.20586 0.14111 0.16125 24 1PZ 0.01416 0.02347 0.01597 -0.02448 -0.00486 25 7 H 1S -0.11918 0.16348 -0.08570 0.03905 -0.18525 26 8 H 1S 0.08699 0.16957 0.14883 0.00054 -0.18705 27 9 H 1S 0.14143 -0.02962 -0.08507 0.23684 0.07996 28 10 C 1S -0.28669 0.31367 -0.14193 0.07444 -0.24167 29 1PX -0.05839 0.08874 0.14999 0.15345 -0.05040 30 1PY -0.01343 -0.04470 0.14046 -0.10895 0.12971 31 1PZ -0.02106 -0.02320 0.06150 0.02969 0.11075 32 11 C 1S 0.31058 0.33306 -0.01350 0.07125 0.21296 33 1PX 0.00170 0.02236 -0.18107 -0.04605 0.06379 34 1PY 0.03846 0.07003 -0.11174 0.11506 0.06734 35 1PZ -0.00346 -0.05453 -0.10448 -0.03119 -0.19299 36 12 H 1S -0.12457 -0.03935 -0.11003 0.23384 -0.02780 37 13 H 1S -0.13970 0.15051 -0.09796 -0.13269 0.17186 38 14 H 1S 0.15129 0.17105 -0.06172 0.10109 0.10232 39 15 S 1S -0.20951 0.00602 0.35368 0.19690 0.25821 40 1PX 0.19606 -0.07567 -0.12614 -0.06251 0.00119 41 1PY -0.01404 -0.17737 0.06909 -0.03579 0.08576 42 1PZ -0.04183 -0.06670 0.04774 0.01062 0.03127 43 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 44 1D+1 -0.03286 0.02206 0.01751 0.01247 -0.00231 45 1D-1 -0.01441 0.00148 0.00643 0.00708 -0.01451 46 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00416 47 1D-2 -0.00108 0.02689 -0.01248 0.00624 -0.01045 48 16 O 1S -0.08164 -0.24101 -0.18903 -0.03717 -0.21665 49 1PX -0.12559 -0.14563 0.12042 0.04655 0.07208 50 1PY 0.17251 0.12113 -0.27939 -0.04141 -0.12829 51 1PZ -0.09063 -0.11304 0.06063 0.01224 -0.11146 52 17 O 1S 0.31407 -0.07830 -0.33253 -0.20446 -0.23220 53 1PX 0.00811 -0.01852 -0.07707 -0.05532 -0.09312 54 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04741 55 1PZ 0.02553 -0.02752 0.05330 0.03204 0.10494 56 18 H 1S 0.13598 0.17825 0.01074 0.03743 0.21803 57 19 H 1S -0.12407 0.16189 -0.12587 0.10701 -0.16384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 1 1 C 1S -0.04385 0.03940 -0.01458 0.16545 0.07917 2 1PX 0.23808 0.04777 -0.18848 -0.20294 0.16009 3 1PY 0.16295 0.14698 0.20913 -0.15625 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0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09588 30 1PY 1.17208 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88607 34 1PY 1.04866 35 1PZ 0.98811 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83801 40 1PX 0.77485 41 1PY 0.76270 42 1PZ 1.04888 43 1D 0 0.08568 44 1D+1 0.07035 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59193 50 1PY 1.50869 51 1PZ 1.58920 52 17 O 1S 1.88506 53 1PX 1.49440 54 1PY 1.70007 55 1PZ 1.62406 56 18 H 1S 0.86160 57 19 H 1S 0.81137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207570 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125092 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611925 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845416 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779672 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558795 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 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 0.811366 Mulliken charges: 1 1 C -0.111161 2 C -0.207570 3 C 0.095713 4 C -0.100444 5 C -0.125092 6 C -0.166733 7 H 0.209150 8 H 0.145875 9 H 0.153589 10 C -0.611925 11 C -0.020739 12 H 0.148904 13 H 0.150860 14 H 0.154584 15 S 1.220328 16 O -0.558795 17 O -0.703583 18 H 0.138405 19 H 0.188634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034714 2 C -0.053980 3 C 0.095713 4 C -0.100444 5 C 0.023812 6 C -0.015873 10 C -0.214141 11 C 0.272250 15 S 1.220328 16 O -0.558795 17 O -0.703583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9706 Y= -0.9224 Z= 0.8327 Tot= 4.1605 N-N= 3.411008807439D+02 E-N=-6.104193763664D+02 KE=-3.436849417845D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160756 -0.937675 2 O -1.111253 -1.081558 3 O -1.070993 -0.934250 4 O -1.003805 -0.991752 5 O -0.982879 -0.937125 6 O -0.916732 -0.877254 7 O -0.870006 -0.845270 8 O -0.806933 -0.725394 9 O -0.787871 -0.763320 10 O -0.716402 -0.688455 11 O -0.653321 -0.584980 12 O -0.620932 -0.557308 13 O -0.609314 -0.553357 14 O -0.586253 -0.580627 15 O -0.563395 -0.506701 16 O -0.544220 -0.498997 17 O -0.535609 -0.487252 18 O -0.528066 -0.495991 19 O -0.518419 -0.443262 20 O -0.494421 -0.437655 21 O -0.475213 -0.434424 22 O -0.468360 -0.425734 23 O -0.454671 -0.354901 24 O -0.449175 -0.417629 25 O -0.406903 -0.288827 26 O -0.399295 -0.284454 27 O -0.365651 -0.389260 28 O -0.358149 -0.384328 29 O -0.326919 -0.276507 30 V -0.004161 -0.254684 31 V -0.001278 -0.276129 32 V 0.010791 -0.144371 33 V 0.030059 -0.154878 34 V 0.044744 -0.118400 35 V 0.083890 -0.235326 36 V 0.111884 -0.148586 37 V 0.123877 -0.198473 38 V 0.133847 -0.196889 39 V 0.157426 -0.230072 40 V 0.164693 -0.216551 41 V 0.169260 -0.171517 42 V 0.174055 -0.205546 43 V 0.176354 -0.223958 44 V 0.182996 -0.226134 45 V 0.190643 -0.240622 46 V 0.195710 -0.245618 47 V 0.199530 -0.257198 48 V 0.204696 -0.250304 49 V 0.207683 -0.124594 50 V 0.209739 -0.209483 51 V 0.213653 -0.151618 52 V 0.215526 -0.228911 53 V 0.218251 -0.228651 54 V 0.221877 -0.191962 55 V 0.229601 -0.122929 56 V 0.233618 -0.106230 57 V 0.265492 -0.030356 Total kinetic energy from orbitals=-3.436849417845D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RPM6|ZDO|C8H8O2S1|SSS14|26-Jan-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-5.6833715797,-1.07735034 66,0.1783810456|C,-4.2902678415,-1.1018926972,0.0989749279|C,-3.566984 0801,0.0947296704,-0.043149537|C,-4.2615362511,1.3194737579,-0.0836819 731|C,-5.659793482,1.3357659046,-0.0004713258|C,-6.3706564772,0.140469 1134,0.1222503482|H,-1.8148167186,0.1171169621,-1.2651545326|H,-6.2373 725877,-2.0093547549,0.2829906636|H,-3.7638767618,-2.053639282,0.13934 04057|C,-2.0909488026,0.0598388796,-0.1885647397|C,-3.4827933397,2.601 5004643,-0.1655459248|H,-6.1952230014,2.2841789496,-0.0294353528|H,-7. 4574623358,0.1561665393,0.1797556627|H,-4.0741967025,3.4936361703,0.12 3782036|S,-1.2318535091,1.4179057972,0.7106800897|O,-2.4422124909,2.57 67306558,0.8190744379|O,-0.2131300018,1.8608140157,-0.2443795316|H,-3. 0447715181,2.7694305275,-1.16827502|H,-1.6550771685,-0.8935979669,0.16 35523602||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=3.907e -009|RMSF=5.792e-006|Dipole=-1.3126908,-0.9437992,0.2556867|PG=C01 [X( C8H8O2S1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 13:01:06 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.6833715797,-1.0773503466,0.1783810456 C,0,-4.2902678415,-1.1018926972,0.0989749279 C,0,-3.5669840801,0.0947296704,-0.043149537 C,0,-4.2615362511,1.3194737579,-0.0836819731 C,0,-5.659793482,1.3357659046,-0.0004713258 C,0,-6.3706564772,0.1404691134,0.1222503482 H,0,-1.8148167186,0.1171169621,-1.2651545326 H,0,-6.2373725877,-2.0093547549,0.2829906636 H,0,-3.7638767618,-2.053639282,0.1393404057 C,0,-2.0909488026,0.0598388796,-0.1885647397 C,0,-3.4827933397,2.6015004643,-0.1655459248 H,0,-6.1952230014,2.2841789496,-0.0294353528 H,0,-7.4574623358,0.1561665393,0.1797556627 H,0,-4.0741967025,3.4936361703,0.123782036 S,0,-1.2318535091,1.4179057972,0.7106800897 O,0,-2.4422124909,2.5767306558,0.8190744379 O,0,-0.2131300018,1.8608140157,-0.2443795316 H,0,-3.0447715181,2.7694305275,-1.16827502 H,0,-1.6550771685,-0.8935979669,0.1635523602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 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) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 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) 1.5022 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) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 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) 120.2148 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8755 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9097 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2983 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7398 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.96 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1258 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5447 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0392 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2088 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7137 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2321 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9398 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.828 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0521 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0468 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9048 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.512 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4076 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5832 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7491 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.2451 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.325 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.922 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5771 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8245 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9867 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7378 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7828 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2399 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5533 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2492 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7509 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6252 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7147 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.46 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9764 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2438 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.523 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2568 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.838 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9266 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3746 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8609 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9536 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2334 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2892 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2442 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.5687 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5129 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0269 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8447 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7573 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1143 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9103 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1231 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8266 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8388 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.626 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4243 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7619 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.578 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1099 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5503 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -23.8248 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -137.4219 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 98.7215 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -14.8756 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -148.5976 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 97.8053 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 63.2408 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -176.2744 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -60.4142 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -26.6867 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 82.1192 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 -5.683372 -1.077350 0.178381 2 6 0 -4.290268 -1.101893 0.098975 3 6 0 -3.566984 0.094730 -0.043150 4 6 0 -4.261536 1.319474 -0.083682 5 6 0 -5.659793 1.335766 -0.000471 6 6 0 -6.370656 0.140469 0.122250 7 1 0 -1.814817 0.117117 -1.265155 8 1 0 -6.237373 -2.009355 0.282991 9 1 0 -3.763877 -2.053639 0.139340 10 6 0 -2.090949 0.059839 -0.188565 11 6 0 -3.482793 2.601500 -0.165546 12 1 0 -6.195223 2.284179 -0.029435 13 1 0 -7.457462 0.156167 0.179756 14 1 0 -4.074197 3.493636 0.123782 15 16 0 -1.231854 1.417906 0.710680 16 8 0 -2.442212 2.576731 0.819074 17 8 0 -0.213130 1.860814 -0.244380 18 1 0 -3.044772 2.769431 -1.168275 19 1 0 -1.655077 -0.893598 0.163552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429392 1.405434 0.000000 4 C 2.799117 2.428416 1.408561 0.000000 5 C 2.419850 2.797797 2.433484 1.400826 0.000000 6 C 1.399498 2.423225 2.808919 2.425046 1.396109 7 H 4.298402 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156053 3.415335 3.888377 3.406432 9 H 2.153863 1.088365 2.165077 3.416913 3.886144 10 C 3.785941 2.503858 1.483591 2.511798 3.794736 11 C 4.300555 3.799619 2.511169 1.502243 2.523621 12 H 3.406620 3.887264 3.420748 2.161653 1.089500 13 H 2.160779 3.408865 3.897343 3.411250 2.157672 14 H 4.846271 4.600673 3.440595 2.192058 2.680664 15 S 5.130854 4.009672 2.787811 3.133636 4.485436 16 O 4.926247 4.179249 2.858124 2.388640 3.544640 17 O 6.223751 5.051591 3.795772 4.087599 5.477345 18 H 4.855246 4.259616 2.948328 2.181567 3.202733 19 H 4.032510 2.644199 2.162153 3.428183 4.586362 6 7 8 9 10 6 C 0.000000 7 H 4.762469 0.000000 8 H 2.159941 5.145642 0.000000 9 H 3.407302 3.237842 2.478059 0.000000 10 C 4.291737 1.112913 4.657978 2.715327 0.000000 11 C 3.805162 3.188016 5.389701 4.673574 2.897897 12 H 2.156218 5.040944 4.305092 4.975600 4.670983 13 H 1.088439 5.824838 2.487722 4.304352 5.380001 14 H 4.064168 4.293579 5.915031 5.555970 3.977662 15 S 5.327794 2.436354 6.081468 4.334651 1.841475 16 O 4.674784 3.284408 5.976856 4.863040 2.733764 17 O 6.403838 2.578345 7.179681 5.298867 2.602466 18 H 4.431524 2.925225 5.927534 5.048660 3.035045 19 H 4.827804 1.757346 4.717691 2.406931 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.734318 0.000000 13 H 4.679411 2.483032 0.000000 14 H 1.108772 2.446429 4.752717 0.000000 15 S 2.689870 5.092469 6.374329 3.568196 0.000000 16 O 1.432794 3.858840 5.605407 1.996877 1.679164 17 O 3.353435 6.000906 7.454265 4.208264 1.464959 18 H 1.107036 3.384933 5.302657 1.803774 2.940028 19 H 3.957849 5.545127 5.896604 5.010144 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 2.085610 3.114059 0.000000 19 H 3.618352 3.135667 4.137970 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 -2.998013 -0.931189 0.162369 2 6 0 -1.724911 -1.489831 0.040803 3 6 0 -0.605326 -0.665212 -0.163588 4 6 0 -0.779380 0.731264 -0.223605 5 6 0 -2.060237 1.284339 -0.097802 6 6 0 -3.168655 0.455809 0.086778 7 1 0 0.969851 -1.340065 -1.439237 8 1 0 -3.861650 -1.577152 0.315193 9 1 0 -1.601603 -2.569742 0.096712 10 6 0 0.737626 -1.266484 -0.353313 11 6 0 0.426567 1.614607 -0.372371 12 1 0 -2.192691 2.364857 -0.141931 13 1 0 -4.163347 0.888354 0.177294 14 1 0 0.234088 2.670708 -0.094924 15 16 0 2.087435 -0.325057 0.472982 16 8 0 1.418250 1.211288 0.579889 17 8 0 3.157638 -0.325173 -0.527403 18 1 0 0.853609 1.582488 -1.393220 19 1 0 0.789643 -2.307283 0.016880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254766 0.6885752 0.5673172 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665422984411 -1.759692327283 0.306833224052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.259610288474 -2.815372002364 0.077105664610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143899667247 -1.257068684986 -0.309136809700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.472814823165 1.381889546799 -0.422551622958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893284400601 2.427048049014 -0.184819088426 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.987890239314 0.861353427051 0.163986078613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.832752404665 -2.532355177464 -2.719764604221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.297460584148 -2.980385559705 0.595628995338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026591644710 -4.856107973538 0.182759938305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393911958154 -2.393307271671 -0.667663868517 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.806095568570 3.051165159224 -0.703678553930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143586322722 4.468931474050 -0.268211260394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.867584891433 1.678746281971 0.335036790474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.442362792048 5.046907497482 -0.179381060806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.944681042701 -0.614267891523 0.893806667531 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.680104104040 2.289002921158 1.095831739475 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.967071466479 -0.614487935939 -0.996646731175 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.613086732240 2.990468254249 -2.632804164547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.492209525626 -4.360133789127 0.031898476481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008807439 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Product optimisation 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) = -0.789678033723E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -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=8.89D-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=5.68D-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=1.71D-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 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30694 -0.21958 -0.15099 0.36053 2 1PX 0.01698 0.09889 -0.04657 0.06041 0.04431 3 1PY 0.00711 0.06949 -0.03946 -0.11449 -0.02416 4 1PZ -0.00255 -0.01734 0.00894 -0.00022 -0.00383 5 2 C 1S 0.05807 0.32379 -0.18364 0.18945 0.29215 6 1PX 0.02541 -0.00043 0.03879 0.16875 -0.10617 7 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 8 1PZ -0.00426 -0.00908 0.00016 -0.02322 0.01415 9 3 C 1S 0.15795 0.36640 -0.05447 0.40559 -0.04527 10 1PX 0.04853 -0.09679 0.08982 0.10181 -0.07737 11 1PY 0.02177 0.06032 0.05206 -0.11166 -0.16548 12 1PZ -0.00247 0.00853 -0.00770 -0.01290 0.02785 13 4 C 1S 0.13607 0.38619 0.06606 -0.01071 -0.39829 14 1PX 0.04637 -0.06545 0.14803 0.11088 -0.00913 15 1PY -0.02672 -0.06332 0.06625 -0.16875 -0.10192 16 1PZ 0.00315 0.01562 -0.00182 -0.01144 0.01945 17 5 C 1S 0.04607 0.33291 -0.11003 -0.30108 -0.25339 18 1PX 0.02293 0.03505 0.06221 0.06710 -0.15213 19 1PY -0.01833 -0.11932 0.06337 0.03181 -0.03080 20 1PZ -0.00045 0.00343 -0.00728 -0.01175 0.02353 21 6 C 1S 0.02684 0.30637 -0.20265 -0.33282 0.12036 22 1PX 0.01672 0.11472 -0.04471 -0.04997 -0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01898 -0.15162 24 1PZ -0.00145 -0.01056 0.00319 0.00641 0.01722 25 7 H 1S 0.09759 0.02877 -0.01007 0.17639 -0.02082 26 8 H 1S 0.00603 0.08675 -0.07204 -0.05849 0.15378 27 9 H 1S 0.01995 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23188 0.08731 -0.01222 0.44147 -0.02783 29 1PX 0.04993 -0.09981 -0.01379 -0.11242 0.00170 30 1PY 0.07259 0.02399 0.02894 0.01408 -0.02587 31 1PZ 0.02521 0.00378 0.00258 0.01310 0.01613 32 11 C 1S 0.16108 0.18115 0.35701 -0.09945 -0.26649 33 1PX 0.04581 -0.04944 0.10911 -0.02860 0.18795 34 1PY -0.07156 -0.05001 -0.06430 -0.03239 0.00293 35 1PZ 0.03865 0.02532 0.10941 -0.04077 0.06857 36 12 H 1S 0.01368 0.09940 -0.02196 -0.12625 -0.12386 37 13 H 1S 0.00538 0.08615 -0.06564 -0.13327 0.04946 38 14 H 1S 0.04341 0.06848 0.13035 -0.06316 -0.12685 39 15 S 1S 0.57419 -0.15241 -0.08837 0.02186 0.06610 40 1PX 0.05123 -0.11358 -0.18565 -0.14057 -0.07116 41 1PY 0.06731 0.00455 0.12773 -0.09945 0.12193 42 1PZ -0.23577 0.07901 0.09886 0.00696 0.05454 43 1D 0 -0.00364 -0.00591 -0.01743 -0.00589 -0.01520 44 1D+1 -0.04778 0.02847 0.03677 0.02839 0.00842 45 1D-1 0.00690 -0.00252 -0.00420 0.00691 0.00313 46 1D+2 0.02413 -0.01125 -0.02689 -0.00096 -0.02387 47 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 48 16 O 1S 0.32444 0.07917 0.59711 -0.20640 0.41897 49 1PX -0.00068 -0.07351 -0.13743 0.01272 0.07839 50 1PY -0.12125 0.02226 -0.00707 -0.02891 -0.08757 51 1PZ -0.09592 -0.03309 -0.14162 0.03829 0.01340 52 17 O 1S 0.47032 -0.24417 -0.33615 -0.18698 -0.13305 53 1PX -0.21762 0.08182 0.08825 0.02087 0.01675 54 1PY 0.00874 0.00107 0.02105 -0.02019 0.02143 55 1PZ 0.16651 -0.07855 -0.09283 -0.04593 -0.01481 56 18 H 1S 0.07071 0.06275 0.13007 -0.02909 -0.11222 57 19 H 1S 0.07886 0.03202 -0.02006 0.19529 0.00352 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17637 0.28051 0.23755 -0.01771 -0.21939 2 1PX 0.10663 -0.14616 -0.04373 0.16228 0.08419 3 1PY -0.16705 0.07092 -0.06227 -0.24046 0.11834 4 1PZ -0.00228 0.01265 0.01122 -0.00255 -0.01727 5 2 C 1S 0.32381 -0.12602 -0.09552 0.30202 0.15642 6 1PX -0.07454 -0.14317 -0.21459 -0.09920 0.21976 7 1PY -0.00019 -0.05843 0.04706 -0.17915 0.00723 8 1PZ 0.00822 0.02000 0.03029 0.02776 -0.02226 9 3 C 1S 0.03802 -0.19600 -0.10112 -0.27453 0.12798 10 1PX -0.16201 0.19738 0.00125 -0.07480 -0.12839 11 1PY -0.00850 -0.07622 0.25825 -0.21599 -0.11419 12 1PZ 0.01761 -0.03067 0.00462 0.03357 0.04565 13 4 C 1S 0.05678 -0.17345 0.25409 -0.09598 -0.17862 14 1PX 0.13362 0.18469 0.06769 -0.15520 0.13894 15 1PY 0.02206 0.13587 -0.00426 0.31347 -0.07397 16 1PZ -0.01782 -0.03738 -0.02035 0.00034 -0.03973 17 5 C 1S -0.28705 -0.14613 -0.15195 0.30061 -0.08859 18 1PX 0.13718 -0.12516 0.20320 0.07312 -0.25778 19 1PY 0.02350 0.02717 -0.04597 0.17446 -0.01067 20 1PZ -0.01764 0.01253 -0.02569 -0.01943 0.02300 21 6 C 1S -0.28158 0.24812 -0.14401 -0.21355 0.20146 22 1PX -0.03766 -0.12612 -0.02551 0.12819 -0.07096 23 1PY -0.14868 -0.12473 -0.20586 0.14111 0.16125 24 1PZ 0.01416 0.02347 0.01597 -0.02448 -0.00486 25 7 H 1S -0.11918 0.16348 -0.08570 0.03905 -0.18525 26 8 H 1S 0.08699 0.16957 0.14883 0.00054 -0.18705 27 9 H 1S 0.14143 -0.02962 -0.08507 0.23684 0.07996 28 10 C 1S -0.28669 0.31367 -0.14193 0.07444 -0.24167 29 1PX -0.05839 0.08874 0.14999 0.15345 -0.05040 30 1PY -0.01343 -0.04470 0.14046 -0.10895 0.12971 31 1PZ -0.02106 -0.02320 0.06150 0.02969 0.11075 32 11 C 1S 0.31058 0.33306 -0.01350 0.07125 0.21296 33 1PX 0.00170 0.02236 -0.18107 -0.04605 0.06379 34 1PY 0.03846 0.07003 -0.11174 0.11506 0.06734 35 1PZ -0.00346 -0.05453 -0.10448 -0.03119 -0.19299 36 12 H 1S -0.12457 -0.03935 -0.11003 0.23384 -0.02780 37 13 H 1S -0.13970 0.15051 -0.09796 -0.13269 0.17186 38 14 H 1S 0.15129 0.17105 -0.06172 0.10109 0.10232 39 15 S 1S -0.20951 0.00602 0.35368 0.19690 0.25821 40 1PX 0.19606 -0.07567 -0.12614 -0.06251 0.00119 41 1PY -0.01404 -0.17737 0.06909 -0.03579 0.08576 42 1PZ -0.04183 -0.06670 0.04774 0.01062 0.03127 43 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 44 1D+1 -0.03286 0.02206 0.01751 0.01247 -0.00231 45 1D-1 -0.01441 0.00148 0.00643 0.00708 -0.01451 46 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00416 47 1D-2 -0.00108 0.02689 -0.01248 0.00624 -0.01045 48 16 O 1S -0.08164 -0.24101 -0.18903 -0.03717 -0.21665 49 1PX -0.12559 -0.14563 0.12042 0.04655 0.07208 50 1PY 0.17251 0.12113 -0.27939 -0.04141 -0.12829 51 1PZ -0.09063 -0.11304 0.06063 0.01224 -0.11146 52 17 O 1S 0.31407 -0.07830 -0.33253 -0.20446 -0.23220 53 1PX 0.00811 -0.01852 -0.07707 -0.05532 -0.09312 54 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04741 55 1PZ 0.02553 -0.02752 0.05330 0.03204 0.10494 56 18 H 1S 0.13598 0.17825 0.01074 0.03743 0.21803 57 19 H 1S -0.12407 0.16189 -0.12587 0.10701 -0.16384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 1 1 C 1S -0.04385 0.03940 -0.01458 0.16545 0.07917 2 1PX 0.23808 0.04777 -0.18848 -0.20294 0.16009 3 1PY 0.16295 0.14698 0.20913 -0.15625 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1S 0.85110 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 S 1S 0.00000 0.00000 0.00000 1.83801 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77485 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04888 43 1D 0 0.00000 0.00000 0.08568 44 1D+1 0.00000 0.00000 0.00000 0.07035 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06081 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86898 49 1PX 0.00000 0.00000 0.00000 1.59193 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50869 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58920 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.49440 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62406 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81137 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.95999 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03890 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01819 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09588 30 1PY 1.17208 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88607 34 1PY 1.04866 35 1PZ 0.98811 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83801 40 1PX 0.77485 41 1PY 0.76270 42 1PZ 1.04888 43 1D 0 0.08568 44 1D+1 0.07035 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59193 50 1PY 1.50869 51 1PZ 1.58920 52 17 O 1S 1.88506 53 1PX 1.49440 54 1PY 1.70007 55 1PZ 1.62406 56 18 H 1S 0.86160 57 19 H 1S 0.81137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207570 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125092 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166733 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 0.790850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611925 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845416 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779672 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558795 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 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 0.811366 Mulliken charges: 1 1 C -0.111161 2 C -0.207570 3 C 0.095713 4 C -0.100444 5 C -0.125092 6 C -0.166733 7 H 0.209150 8 H 0.145875 9 H 0.153589 10 C -0.611925 11 C -0.020739 12 H 0.148904 13 H 0.150860 14 H 0.154584 15 S 1.220328 16 O -0.558795 17 O -0.703583 18 H 0.138405 19 H 0.188634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034714 2 C -0.053980 3 C 0.095713 4 C -0.100444 5 C 0.023812 6 C -0.015873 10 C -0.214141 11 C 0.272250 15 S 1.220328 16 O -0.558795 17 O -0.703583 APT charges: 1 1 C -0.104358 2 C -0.271623 3 C 0.210359 4 C -0.146025 5 C -0.105647 6 C -0.263756 7 H 0.207803 8 H 0.181976 9 H 0.180916 10 C -0.820980 11 C 0.101555 12 H 0.173433 13 H 0.194150 14 H 0.129599 15 S 1.587631 16 O -0.760365 17 O -0.817149 18 H 0.108394 19 H 0.214064 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077618 2 C -0.090707 3 C 0.210359 4 C -0.146025 5 C 0.067786 6 C -0.069606 10 C -0.399113 11 C 0.339548 15 S 1.587631 16 O -0.760365 17 O -0.817149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9706 Y= -0.9224 Z= 0.8327 Tot= 4.1605 N-N= 3.411008807439D+02 E-N=-6.104193763615D+02 KE=-3.436849417709D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160756 -0.937675 2 O -1.111253 -1.081558 3 O -1.070993 -0.934250 4 O -1.003805 -0.991752 5 O -0.982879 -0.937125 6 O -0.916732 -0.877254 7 O -0.870006 -0.845270 8 O -0.806933 -0.725394 9 O -0.787871 -0.763320 10 O -0.716402 -0.688455 11 O -0.653321 -0.584980 12 O -0.620932 -0.557308 13 O -0.609314 -0.553357 14 O -0.586253 -0.580627 15 O -0.563395 -0.506701 16 O -0.544220 -0.498997 17 O -0.535609 -0.487252 18 O -0.528066 -0.495991 19 O -0.518419 -0.443262 20 O -0.494421 -0.437655 21 O -0.475213 -0.434424 22 O -0.468360 -0.425734 23 O -0.454671 -0.354901 24 O -0.449175 -0.417629 25 O -0.406903 -0.288827 26 O -0.399295 -0.284454 27 O -0.365651 -0.389260 28 O -0.358149 -0.384328 29 O -0.326919 -0.276507 30 V -0.004161 -0.254684 31 V -0.001278 -0.276129 32 V 0.010791 -0.144371 33 V 0.030059 -0.154878 34 V 0.044744 -0.118400 35 V 0.083890 -0.235326 36 V 0.111884 -0.148586 37 V 0.123877 -0.198473 38 V 0.133847 -0.196889 39 V 0.157426 -0.230072 40 V 0.164693 -0.216551 41 V 0.169260 -0.171517 42 V 0.174055 -0.205546 43 V 0.176354 -0.223958 44 V 0.182996 -0.226134 45 V 0.190643 -0.240622 46 V 0.195710 -0.245618 47 V 0.199530 -0.257198 48 V 0.204696 -0.250304 49 V 0.207683 -0.124594 50 V 0.209739 -0.209483 51 V 0.213653 -0.151618 52 V 0.215526 -0.228911 53 V 0.218251 -0.228651 54 V 0.221877 -0.191962 55 V 0.229601 -0.122929 56 V 0.233618 -0.106230 57 V 0.265492 -0.030356 Total kinetic energy from orbitals=-3.436849417709D+01 Exact polarizability: 142.013 -3.482 102.856 -8.203 0.302 38.575 Approx polarizability: 106.386 -5.824 95.494 -10.284 0.278 30.854 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1631 -0.4758 -0.0729 0.7777 1.1485 1.2350 Low frequencies --- 46.1020 115.6938 147.1218 Diagonal vibrational polarizability: 36.8435478 35.4197190 54.2437144 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 -- 46.1020 115.6938 147.1218 Red. masses -- 5.4259 4.9226 3.6122 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5109 3.4708 5.3395 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 -0.01 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 -- 236.6920 270.8100 296.5364 Red. masses -- 3.8990 4.8838 5.1612 Frc consts -- 0.1287 0.2110 0.2674 IR Inten -- 13.4613 3.1967 19.9497 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 -- 341.1103 351.3977 431.1273 Red. masses -- 3.8781 4.5261 3.4635 Frc consts -- 0.2659 0.3293 0.3793 IR Inten -- 7.5974 13.1060 39.4239 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 0.16 -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 0.09 -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 -0.01 19 1 -0.23 0.00 0.38 -0.11 0.05 -0.15 0.09 -0.06 -0.27 10 11 12 A A A Frequencies -- 445.6576 468.6325 558.3112 Red. masses -- 3.0382 3.5951 4.0353 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9136 0.2466 5.8655 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 -0.03 -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 -- 578.4876 643.4376 692.1864 Red. masses -- 5.4965 7.7075 4.5216 Frc consts -- 1.0837 1.8801 1.2764 IR Inten -- 5.6335 72.2051 23.6792 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 -- 742.8323 798.4097 831.0081 Red. masses -- 4.8002 1.2224 5.2352 Frc consts -- 1.5606 0.4591 2.1301 IR Inten -- 26.7435 49.9849 8.1587 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 -0.14 -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 -0.14 -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 -- 862.7515 881.2929 902.3450 Red. masses -- 1.7941 2.9490 1.4701 Frc consts -- 0.7868 1.3495 0.7052 IR Inten -- 82.8414 5.0189 11.7084 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 -0.02 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 -- 949.1272 971.6022 984.8600 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9734 IR Inten -- 8.7908 6.7446 0.6974 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 -0.11 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 -0.33 -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 -- 1048.1641 1068.0057 1084.6368 Red. masses -- 1.8445 6.4770 2.4153 Frc consts -- 1.1940 4.3528 1.6742 IR Inten -- 78.9430 151.0857 78.8251 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 0.09 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 -0.11 -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 0.07 -0.01 0.16 -0.10 0.14 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 -0.21 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 -- 1104.0016 1131.3914 1150.4743 Red. masses -- 2.5056 1.3010 1.4232 Frc consts -- 1.7993 0.9812 1.1098 IR Inten -- 7.1135 20.5886 8.3839 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 0.09 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 0.01 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 -0.39 -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 -- 1156.8522 1199.9295 1236.7630 Red. masses -- 1.4208 1.1320 1.2291 Frc consts -- 1.1203 0.9603 1.1077 IR Inten -- 9.1022 54.9109 25.8820 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 0.34 0.19 0.56 -0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9210 1265.1556 1268.5910 Red. masses -- 1.2914 1.2155 1.1294 Frc consts -- 1.1811 1.1463 1.0709 IR Inten -- 29.8830 18.2382 26.2541 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 0.00 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 0.01 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 -- 1272.8900 1294.1484 1354.1230 Red. masses -- 1.8477 1.5710 4.1431 Frc consts -- 1.7639 1.5503 4.4760 IR Inten -- 24.3585 39.6223 5.3339 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 0.03 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 0.00 -0.15 -0.02 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 -- 1490.1774 1532.3323 1638.7757 Red. masses -- 4.9344 5.0442 10.4081 Frc consts -- 6.4560 6.9782 16.4687 IR Inten -- 14.7337 38.8905 4.0136 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 0.03 -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 -- 1649.9035 2652.9894 2655.3269 Red. masses -- 10.9565 1.0843 1.0856 Frc consts -- 17.5728 4.4963 4.5099 IR Inten -- 16.7932 66.5167 88.9339 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 -0.02 -0.04 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 -0.03 -0.32 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 0.09 -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 -0.31 0.28 0.01 -0.68 19 1 0.00 0.00 0.02 0.04 -0.51 0.15 -0.02 0.23 -0.07 46 47 48 A A A Frequencies -- 2719.9756 2734.3149 2747.4184 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.4795 89.7994 13.9793 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 -0.02 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 -0.33 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 0.23 -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 -- 2752.0900 2757.7820 2766.7487 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7721 213.2685 135.8406 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 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 9 1 0.04 -0.32 0.02 -0.08 0.71 -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 0.69 -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 -0.23 -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 -- 744.076952620.978953181.18568 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00942 Z 0.00617 0.00942 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 0.68858 0.56732 Zero-point vibrational energy 356047.0 (Joules/Mol) 85.09728 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.33 166.46 211.68 340.55 389.63 (Kelvin) 426.65 490.78 505.58 620.30 641.20 674.26 803.28 832.31 925.76 995.90 1068.77 1148.73 1195.63 1241.31 1267.98 1298.27 1365.58 1397.92 1416.99 1508.07 1536.62 1560.55 1588.41 1627.82 1655.27 1664.45 1726.43 1779.42 1792.60 1820.27 1825.22 1831.40 1861.99 1948.28 2144.03 2204.68 2357.83 2373.84 3817.06 3820.42 3913.43 3934.06 3952.92 3959.64 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= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.338 Vibration 1 0.595 1.979 4.978 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 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 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 0.644794D-46 -46.190579 -106.357739 Total V=0 0.153493D+17 16.186088 37.269844 Vib (Bot) 0.844744D-60 -60.073275 -138.323827 Vib (Bot) 1 0.448567D+01 0.651827 1.500888 Vib (Bot) 2 0.176810D+01 0.247506 0.569904 Vib (Bot) 3 0.137937D+01 0.139682 0.321629 Vib (Bot) 4 0.829663D+00 -0.081098 -0.186735 Vib (Bot) 5 0.713348D+00 -0.146699 -0.337787 Vib (Bot) 6 0.642572D+00 -0.192078 -0.442277 Vib (Bot) 7 0.543973D+00 -0.264423 -0.608856 Vib (Bot) 8 0.524568D+00 -0.280198 -0.645180 Vib (Bot) 9 0.403791D+00 -0.393843 -0.906857 Vib (Bot) 10 0.386149D+00 -0.413245 -0.951532 Vib (Bot) 11 0.360343D+00 -0.443284 -1.020699 Vib (Bot) 12 0.278837D+00 -0.554649 -1.277127 Vib (Bot) 13 0.263814D+00 -0.578703 -1.332512 Vib (V=0) 0.201091D+03 2.303392 5.303756 Vib (V=0) 1 0.501345D+01 0.700137 1.612124 Vib (V=0) 2 0.233744D+01 0.368740 0.849054 Vib (V=0) 3 0.196720D+01 0.293848 0.676610 Vib (V=0) 4 0.146868D+01 0.166927 0.384364 Vib (V=0) 5 0.137113D+01 0.137078 0.315634 Vib (V=0) 6 0.131419D+01 0.118657 0.273217 Vib (V=0) 7 0.123885D+01 0.093020 0.214187 Vib (V=0) 8 0.122469D+01 0.088025 0.202685 Vib (V=0) 9 0.114269D+01 0.057928 0.133383 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111632D+01 0.047788 0.110035 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 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 0.891624D+06 5.950182 13.700799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008126 -0.000004749 0.000000493 2 6 -0.000008589 0.000000672 0.000001522 3 6 0.000002645 -0.000000071 -0.000004255 4 6 -0.000006316 -0.000016041 -0.000000032 5 6 -0.000003965 0.000000423 0.000002164 6 6 -0.000001628 0.000007263 -0.000001119 7 1 -0.000001036 0.000005278 -0.000008503 8 1 -0.000000677 0.000000904 -0.000000730 9 1 0.000001463 -0.000000346 -0.000001121 10 6 0.000008351 0.000001306 0.000012602 11 6 0.000012238 0.000021572 0.000010552 12 1 0.000000319 -0.000000062 -0.000000472 13 1 0.000000930 -0.000001291 0.000000483 14 1 -0.000000426 -0.000004587 -0.000000338 15 16 -0.000009685 -0.000001016 -0.000002223 16 8 0.000000337 -0.000005314 -0.000008250 17 8 0.000000742 0.000001487 -0.000000771 18 1 0.000000704 -0.000004896 -0.000003406 19 1 -0.000003533 -0.000000531 0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021572 RMS 0.000005793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012795 RMS 0.000002563 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38442 0.40295 Eigenvalues --- 0.48161 0.49195 0.52694 0.53119 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 61.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00000 0.00000 -0.00002 -0.00002 2.63724 R2 2.64467 0.00000 0.00000 0.00002 0.00002 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00000 0.00001 0.00001 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66179 0.00000 0.00000 -0.00002 -0.00002 2.66178 R7 2.80358 0.00000 0.00000 0.00001 0.00001 2.80359 R8 2.64718 0.00000 0.00000 0.00001 0.00001 2.64719 R9 2.83883 0.00001 0.00000 0.00005 0.00005 2.83888 R10 2.63826 0.00000 0.00000 -0.00002 -0.00002 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 R14 3.47988 -0.00001 0.00000 -0.00004 -0.00004 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R17 2.70759 -0.00001 0.00000 -0.00004 -0.00004 2.70755 R18 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R19 3.17316 -0.00001 0.00000 -0.00003 -0.00003 3.17314 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00002 0.00002 2.09224 A3 2.09282 0.00000 0.00000 -0.00002 -0.00002 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A6 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A9 2.10390 0.00000 0.00000 0.00000 0.00000 2.10391 A10 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A11 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08057 A12 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A13 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A18 2.09521 0.00000 0.00000 0.00002 0.00002 2.09523 A19 1.91820 0.00000 0.00000 -0.00004 -0.00004 1.91816 A20 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96188 0.00000 0.00000 -0.00004 -0.00004 1.96184 A22 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89511 A23 1.82822 0.00000 0.00000 0.00008 0.00008 1.82830 A24 1.87178 0.00000 0.00000 0.00002 0.00002 1.87180 A25 1.97789 0.00000 0.00000 -0.00002 -0.00002 1.97787 A26 1.90105 0.00000 0.00000 0.00001 0.00001 1.90105 A27 1.96484 0.00000 0.00000 -0.00008 -0.00008 1.96476 A28 1.79463 0.00000 0.00000 0.00003 0.00003 1.79466 A29 1.90218 0.00000 0.00000 0.00006 0.00006 1.90223 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A31 1.77644 0.00000 0.00000 0.00001 0.00001 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91207 0.00000 0.00000 -0.00002 -0.00002 1.91205 A34 2.08411 0.00000 0.00000 0.00003 0.00003 2.08414 D1 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D2 -3.13724 0.00000 0.00000 0.00001 0.00001 -3.13724 D3 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01091 0.00000 0.00000 0.00004 0.00004 -0.01087 D6 3.13661 0.00000 0.00000 0.00004 0.00004 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00349 0.00000 0.00000 0.00004 0.00004 -0.00345 D9 0.01704 0.00000 0.00000 -0.00004 -0.00004 0.01700 D10 -3.09349 0.00000 0.00000 -0.00008 -0.00008 -3.09356 D11 -3.13327 0.00000 0.00000 -0.00006 -0.00006 -3.13333 D12 0.03939 0.00000 0.00000 -0.00009 -0.00009 0.03930 D13 -0.01463 0.00000 0.00000 0.00007 0.00007 -0.01456 D14 3.08795 0.00000 0.00000 0.00010 0.00010 3.08805 D15 3.09577 0.00000 0.00000 0.00010 0.00010 3.09587 D16 -0.08484 0.00000 0.00000 0.00013 0.00013 -0.08471 D17 1.69216 0.00000 0.00000 0.00002 0.00002 1.69218 D18 -2.46499 0.00000 0.00000 -0.00004 -0.00004 -2.46502 D19 -0.33666 0.00000 0.00000 -0.00003 -0.00003 -0.33669 D20 -1.41798 0.00000 0.00000 -0.00002 -0.00002 -1.41800 D21 0.70806 0.00000 0.00000 -0.00007 -0.00007 0.70799 D22 2.83639 0.00000 0.00000 -0.00006 -0.00006 2.83632 D23 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D24 3.13888 0.00000 0.00000 -0.00002 -0.00002 3.13886 D25 -3.10245 0.00000 0.00000 -0.00007 -0.00007 -3.10252 D26 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D27 -2.82587 0.00000 0.00000 -0.00010 -0.00010 -2.82597 D28 -0.83991 0.00000 0.00000 -0.00007 -0.00007 -0.83997 D29 1.28852 0.00000 0.00000 -0.00010 -0.00010 1.28842 D30 0.27644 0.00000 0.00000 -0.00007 -0.00007 0.27637 D31 2.26240 0.00000 0.00000 -0.00003 -0.00003 2.26237 D32 -1.89236 0.00000 0.00000 -0.00006 -0.00006 -1.89243 D33 0.01330 0.00000 0.00000 -0.00001 -0.00001 0.01328 D34 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13424 D35 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D36 0.00960 0.00000 0.00000 -0.00003 -0.00003 0.00957 D37 -0.41582 0.00000 0.00000 -0.00005 -0.00005 -0.41587 D38 -2.39846 0.00000 0.00000 -0.00004 -0.00004 -2.39850 D39 1.72301 0.00000 0.00000 -0.00012 -0.00012 1.72290 D40 -0.25963 0.00000 0.00000 -0.00010 -0.00010 -0.25973 D41 -2.59352 0.00000 0.00000 -0.00003 -0.00003 -2.59354 D42 1.70702 0.00000 0.00000 -0.00001 -0.00001 1.70701 D43 1.10376 0.00000 0.00000 -0.00007 -0.00007 1.10369 D44 -3.07657 0.00000 0.00000 -0.00007 -0.00007 -3.07664 D45 -1.05443 0.00000 0.00000 0.00002 0.00002 -1.05441 D46 -0.46577 0.00000 0.00000 0.00010 0.00010 -0.46567 D47 1.43325 0.00000 0.00000 0.00011 0.00011 1.43336 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.956535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -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) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -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) 1.5022 -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) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -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) 120.2148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8755 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7398 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.96 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1258 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0392 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2088 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7137 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2321 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0521 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0468 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9048 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4076 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5832 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7491 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2451 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.325 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.922 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5771 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8245 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9867 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7378 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7828 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2399 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5533 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7509 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6252 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7147 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.46 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9764 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2438 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.523 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2568 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.838 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9266 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3746 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8609 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9536 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2334 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2442 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5687 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0269 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7573 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9103 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1231 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8266 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8388 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.626 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4243 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7619 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1099 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5503 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8248 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4219 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7215 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8756 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.5976 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8053 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2408 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2744 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4142 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6867 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 13:01:10 2018.