Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.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 -2.28279 -0.66723 -0.42491 H -1.46923 -1.25909 -0.82561 H -3.0891 -1.26705 -0.02644 C -2.28445 0.66013 -0.42333 H -3.09225 1.25699 -0.02345 H -1.47231 1.25496 -0.82253 C 1.53689 0.73648 -0.21981 H 2.16161 1.18803 -0.99686 C 1.54212 -0.73185 -0.21716 H 2.17689 -1.18169 -0.98702 C 0.85444 -1.50391 0.628 H 0.21075 -1.11723 1.40628 C 0.8516 1.5067 0.62896 H 0.21793 1.11831 1.41455 H 0.87625 2.58613 0.59726 H 0.88682 -2.58324 0.60025 Add virtual bond connecting atoms C11 and H2 Dist= 5.20D+00. Add virtual bond connecting atoms H12 and H2 Dist= 5.29D+00. Add virtual bond connecting atoms C13 and H6 Dist= 5.20D+00. Add virtual bond connecting atoms H14 and H6 Dist= 5.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0829 estimate D2E/DX2 ! ! R2 R(1,3) 1.0811 estimate D2E/DX2 ! ! R3 R(1,4) 1.3274 estimate D2E/DX2 ! ! R4 R(2,11) 2.7518 estimate D2E/DX2 ! ! R5 R(2,12) 2.7971 estimate D2E/DX2 ! ! R6 R(4,5) 1.0811 estimate D2E/DX2 ! ! R7 R(4,6) 1.0829 estimate D2E/DX2 ! ! R8 R(6,13) 2.7515 estimate D2E/DX2 ! ! R9 R(6,14) 2.8072 estimate D2E/DX2 ! ! R10 R(7,8) 1.0945 estimate D2E/DX2 ! ! R11 R(7,9) 1.4683 estimate D2E/DX2 ! ! R12 R(7,13) 1.3354 estimate D2E/DX2 ! ! R13 R(9,10) 1.0945 estimate D2E/DX2 ! ! R14 R(9,11) 1.3354 estimate D2E/DX2 ! ! R15 R(11,12) 1.0815 estimate D2E/DX2 ! ! R16 R(11,16) 1.0802 estimate D2E/DX2 ! ! R17 R(13,14) 1.0815 estimate D2E/DX2 ! ! R18 R(13,15) 1.0802 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1704 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.2239 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.6056 estimate D2E/DX2 ! ! A4 A(1,2,11) 119.1787 estimate D2E/DX2 ! ! A5 A(1,2,12) 97.3681 estimate D2E/DX2 ! ! A6 A(1,4,5) 123.6056 estimate D2E/DX2 ! ! A7 A(1,4,6) 123.2232 estimate D2E/DX2 ! ! A8 A(5,4,6) 113.1711 estimate D2E/DX2 ! ! A9 A(4,6,13) 119.2873 estimate D2E/DX2 ! ! A10 A(4,6,14) 97.53 estimate D2E/DX2 ! ! A11 A(8,7,9) 114.3181 estimate D2E/DX2 ! ! A12 A(8,7,13) 120.4103 estimate D2E/DX2 ! ! A13 A(9,7,13) 125.2714 estimate D2E/DX2 ! ! A14 A(7,9,10) 114.3175 estimate D2E/DX2 ! ! A15 A(7,9,11) 125.2719 estimate D2E/DX2 ! ! A16 A(10,9,11) 120.4105 estimate D2E/DX2 ! ! A17 A(2,11,9) 92.8138 estimate D2E/DX2 ! ! A18 A(2,11,16) 95.7759 estimate D2E/DX2 ! ! A19 A(9,11,12) 123.7276 estimate D2E/DX2 ! ! A20 A(9,11,16) 123.0934 estimate D2E/DX2 ! ! A21 A(12,11,16) 113.179 estimate D2E/DX2 ! ! A22 A(6,13,7) 92.6001 estimate D2E/DX2 ! ! A23 A(6,13,15) 95.4644 estimate D2E/DX2 ! ! A24 A(7,13,14) 123.7285 estimate D2E/DX2 ! ! A25 A(7,13,15) 123.0939 estimate D2E/DX2 ! ! A26 A(14,13,15) 113.1777 estimate D2E/DX2 ! ! D1 D(3,1,2,11) -103.9803 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -98.2954 estimate D2E/DX2 ! ! D3 D(4,1,2,11) 75.9161 estimate D2E/DX2 ! ! D4 D(4,1,2,12) 81.601 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -179.8857 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -0.0075 estimate D2E/DX2 ! ! D7 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D8 D(3,1,4,6) 179.8781 estimate D2E/DX2 ! ! D9 D(1,2,11,9) -108.8073 estimate D2E/DX2 ! ! D10 D(1,2,11,16) 127.5215 estimate D2E/DX2 ! ! D11 D(1,4,6,13) -75.9629 estimate D2E/DX2 ! ! D12 D(1,4,6,14) -81.6601 estimate D2E/DX2 ! ! D13 D(5,4,6,13) 103.9267 estimate D2E/DX2 ! ! D14 D(5,4,6,14) 98.2296 estimate D2E/DX2 ! ! D15 D(4,6,13,7) 108.7558 estimate D2E/DX2 ! ! D16 D(4,6,13,15) -127.6426 estimate D2E/DX2 ! ! D17 D(8,7,9,10) 0.5066 estimate D2E/DX2 ! ! D18 D(8,7,9,11) -179.6067 estimate D2E/DX2 ! ! D19 D(13,7,9,10) -179.3535 estimate D2E/DX2 ! ! D20 D(13,7,9,11) 0.5332 estimate D2E/DX2 ! ! D21 D(8,7,13,6) 98.1633 estimate D2E/DX2 ! ! D22 D(8,7,13,14) 179.9043 estimate D2E/DX2 ! ! D23 D(8,7,13,15) -0.0801 estimate D2E/DX2 ! ! D24 D(9,7,13,6) -81.9845 estimate D2E/DX2 ! ! D25 D(9,7,13,14) -0.2435 estimate D2E/DX2 ! ! D26 D(9,7,13,15) 179.772 estimate D2E/DX2 ! ! D27 D(7,9,11,2) 81.4472 estimate D2E/DX2 ! ! D28 D(7,9,11,12) 0.2418 estimate D2E/DX2 ! ! D29 D(7,9,11,16) -179.7925 estimate D2E/DX2 ! ! D30 D(10,9,11,2) -98.6725 estimate D2E/DX2 ! ! D31 D(10,9,11,12) -179.8779 estimate D2E/DX2 ! ! D32 D(10,9,11,16) 0.0878 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282789 -0.667231 -0.424905 2 1 0 -1.469231 -1.259093 -0.825614 3 1 0 -3.089096 -1.267047 -0.026441 4 6 0 -2.284448 0.660132 -0.423332 5 1 0 -3.092251 1.256985 -0.023451 6 1 0 -1.472313 1.254963 -0.822532 7 6 0 1.536890 0.736478 -0.219808 8 1 0 2.161605 1.188029 -0.996858 9 6 0 1.542119 -0.731845 -0.217157 10 1 0 2.176886 -1.181694 -0.987016 11 6 0 0.854442 -1.503906 0.628000 12 1 0 0.210750 -1.117225 1.406275 13 6 0 0.851598 1.506699 0.628960 14 1 0 0.217931 1.118305 1.414551 15 1 0 0.876254 2.586132 0.597264 16 1 0 0.886823 -2.583243 0.600249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082933 0.000000 3 H 1.081057 1.806295 0.000000 4 C 1.327365 2.123637 2.125794 0.000000 5 H 2.125794 3.099727 2.524036 1.081057 0.000000 6 H 2.123631 2.514060 3.099723 1.082935 1.806304 7 C 4.074606 3.658698 5.044923 3.827515 4.662449 8 H 4.849923 4.381860 5.876986 4.513867 5.343714 9 C 3.831091 3.117120 4.665937 4.077097 5.046816 10 H 4.524306 3.650508 5.353555 4.859379 5.885526 11 C 3.413334 2.751796 4.004483 3.954869 4.860380 12 H 3.126252 2.797104 3.600570 3.568259 4.311706 13 C 3.957396 3.892511 4.863362 3.414495 4.005239 14 H 3.581248 3.676530 4.324672 3.138413 3.611701 15 H 4.648522 4.723520 5.564171 3.839418 4.230952 16 H 3.842978 3.055724 4.234743 4.650178 5.565014 6 7 8 9 10 6 H 0.000000 7 C 3.112460 0.000000 8 H 3.638713 1.094520 0.000000 9 C 3.660695 1.468335 2.162779 0.000000 10 H 4.391014 2.162773 2.369793 1.094521 0.000000 11 C 3.889626 2.490750 3.405195 1.335391 2.112097 12 H 3.664363 2.799823 3.859414 2.134618 3.098014 13 C 2.751502 1.335392 2.112097 2.490745 3.405176 14 H 2.807159 2.134613 3.098003 2.799821 3.859407 15 H 3.050180 2.127267 2.479525 3.480751 4.289301 16 H 4.724580 3.480751 4.289325 2.127261 2.479519 11 12 13 14 15 11 C 0.000000 12 H 1.081468 0.000000 13 C 3.010606 2.810673 0.000000 14 H 2.810658 2.235557 1.081451 0.000000 15 H 4.090212 3.848668 1.080180 1.804401 0.000000 16 H 1.080179 1.804428 4.090194 3.848631 5.169387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.290212 -0.663739 -0.165694 2 1 0 -1.529152 -1.256873 -0.657349 3 1 0 -3.046144 -1.262293 0.323166 4 6 0 -2.289657 0.663625 -0.164243 5 1 0 -3.045089 1.261741 0.325925 6 1 0 -1.528029 1.257185 -0.654504 7 6 0 1.529789 0.734099 -0.402440 8 1 0 2.061487 1.184649 -1.246405 9 6 0 1.533053 -0.734230 -0.400075 10 1 0 2.074191 -1.185094 -1.237850 11 6 0 0.946173 -1.505189 0.518871 12 1 0 0.397042 -1.117478 1.366049 13 6 0 0.948044 1.505417 0.519468 14 1 0 0.408534 1.118038 1.372934 15 1 0 0.970527 2.584809 0.484896 16 1 0 0.973496 -2.584576 0.487819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260309 1.9642376 1.4820381 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.327873503500 -1.254285486774 -0.313116833317 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 H2 Shell 2 S 6 bf 5 - 5 -2.889677571526 -2.375145861890 -1.242209269531 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 H3 Shell 3 S 6 bf 6 - 6 -5.756377237882 -2.385388804818 0.610694787158 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 C4 Shell 4 SP 6 bf 7 - 10 -4.326824551008 1.254069063151 -0.310373507709 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 H5 Shell 5 S 6 bf 11 - 11 -5.754383510347 2.384344231703 0.615909299547 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 H6 Shell 6 S 6 bf 12 - 12 -2.887555493255 2.375735085526 -1.236833668028 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 C7 Shell 7 SP 6 bf 13 - 16 2.890882973799 1.387246237608 -0.760501415740 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 H8 Shell 8 S 6 bf 17 - 17 3.895645873422 2.238661725982 -2.355363622733 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 C9 Shell 9 SP 6 bf 18 - 21 2.897049488722 -1.387493773241 -0.756032515599 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 H10 Shell 10 S 6 bf 22 - 22 3.919652750640 -2.239503953304 -2.339197617580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.788006931569 -2.844395032553 0.980524342835 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 27 - 27 0.750301098062 -2.111728168432 2.581458106460 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 C13 Shell 13 SP 6 bf 28 - 31 1.791542907915 2.844825528994 0.981651349017 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 H14 Shell 14 S 6 bf 32 - 32 0.772017578545 2.112786185785 2.594468428129 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 H15 Shell 15 S 6 bf 33 - 33 1.834030353398 4.884581118702 0.916320407548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.839640673951 -4.884140782371 0.921844632112 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671762774 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713763622975E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0034 ********************************************************************** 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) Virtual (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 -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.07334 0.59536 0.01420 -0.02045 -0.44375 2 1PX 0.00913 -0.00142 0.00507 0.01377 0.00120 3 1PY 0.01895 0.18298 -0.01092 -0.01321 0.32417 4 1PZ -0.00097 0.00110 -0.00101 -0.00039 -0.00074 5 2 H 1S 0.04036 0.22584 0.01951 0.00594 -0.30989 6 3 H 1S 0.02617 0.22913 0.00764 -0.01064 -0.31487 7 4 C 1S 0.07334 0.59534 -0.01455 -0.02073 0.44377 8 1PX 0.00911 -0.00158 -0.00504 0.01374 -0.00095 9 1PY -0.01896 -0.18299 -0.01082 0.01300 0.32415 10 1PZ -0.00102 0.00070 0.00103 -0.00037 0.00146 11 5 H 1S 0.02616 0.22913 -0.00778 -0.01083 0.31488 12 6 H 1S 0.04039 0.22582 -0.01967 0.00572 0.30987 13 7 C 1S 0.49953 -0.07303 -0.32675 -0.29070 -0.03027 14 1PX -0.05183 -0.00181 0.05781 -0.13106 -0.00628 15 1PY -0.05614 0.01105 -0.22290 0.22196 -0.01822 16 1PZ 0.08086 -0.00761 -0.09076 0.20611 -0.00062 17 8 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01945 18 9 C 1S 0.49949 -0.07292 0.32685 -0.29067 0.03008 19 1PX -0.05264 -0.00173 -0.05803 -0.13128 0.00625 20 1PY 0.05620 -0.01115 -0.22284 -0.22189 -0.01856 21 1PZ 0.08031 -0.00747 0.09072 0.20605 0.00084 22 10 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01938 23 11 C 1S 0.36984 -0.03648 0.47504 0.36557 0.00423 24 1PX 0.05572 -0.01896 0.05650 -0.07514 0.02528 25 1PY 0.11119 -0.01428 0.01988 -0.09091 0.00633 26 1PZ -0.08995 0.01437 -0.08956 0.11713 -0.01587 27 12 H 1S 0.15106 -0.00514 0.16746 0.23256 -0.01442 28 13 C 1S 0.36987 -0.03683 -0.47500 0.36557 -0.00396 29 1PX 0.05531 -0.01884 -0.05589 -0.07475 -0.02508 30 1PY -0.11122 0.01432 0.01988 0.09096 0.00653 31 1PZ -0.09019 0.01438 0.08991 0.11737 0.01591 32 14 H 1S 0.15104 -0.00551 -0.16745 0.23258 0.01428 33 15 H 1S 0.12373 -0.01022 -0.21239 0.21837 0.00287 34 16 H 1S 0.12370 -0.01011 0.21239 0.21836 -0.00256 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.02877 -0.00446 0.00076 -0.00665 -0.00168 2 1PX -0.00715 0.03015 0.46695 -0.02586 0.00596 3 1PY -0.02036 -0.00076 0.00588 -0.05554 -0.61012 4 1PZ 0.00095 -0.00979 -0.30200 0.03639 -0.00522 5 2 H 1S 0.01231 0.01482 0.30130 -0.00131 0.24879 6 3 H 1S 0.02398 -0.01781 -0.30531 0.04269 0.24457 7 4 C 1S -0.02848 -0.00420 0.00075 -0.00641 -0.00168 8 1PX 0.00644 0.03002 0.46695 -0.02612 0.00646 9 1PY -0.02066 0.00095 -0.00562 0.05566 0.61012 10 1PZ -0.00082 -0.00973 -0.30200 0.03662 -0.00389 11 5 H 1S -0.02361 -0.01753 -0.30533 0.04306 0.24458 12 6 H 1S -0.01275 0.01484 0.30131 -0.00143 0.24881 13 7 C 1S -0.30566 0.01049 -0.00490 -0.01038 -0.00071 14 1PX -0.07326 -0.16438 -0.00032 0.16612 -0.03692 15 1PY -0.16472 -0.30632 -0.00631 -0.29721 0.02596 16 1PZ 0.11882 0.25804 -0.05745 -0.25983 0.00056 17 8 H 1S -0.26381 -0.26118 0.02694 0.11404 -0.00635 18 9 C 1S 0.30569 0.01049 -0.00435 -0.01043 0.00026 19 1PX 0.07596 -0.16677 -0.00006 0.16605 -0.03909 20 1PY -0.16469 0.30641 0.00594 0.29713 -0.02598 21 1PZ -0.11706 0.25636 -0.05728 -0.25994 0.00418 22 10 H 1S 0.26381 -0.26117 0.02709 0.11398 -0.00880 23 11 C 1S -0.23733 -0.05450 -0.01218 0.01606 -0.01060 24 1PX 0.17635 -0.07662 -0.04030 -0.23949 -0.00447 25 1PY 0.13600 0.36325 -0.02469 -0.11676 0.01610 26 1PZ -0.27601 0.11448 0.00361 0.37413 -0.05038 27 12 H 1S -0.26023 0.14079 0.00856 0.27944 -0.02630 28 13 C 1S 0.23731 -0.05449 -0.01188 0.01602 -0.01111 29 1PX -0.17391 -0.07467 -0.04046 -0.23603 -0.00470 30 1PY 0.13608 -0.36323 0.02580 0.11684 -0.00822 31 1PZ 0.27755 0.11589 0.00410 0.37630 -0.05079 32 14 H 1S 0.26027 0.14080 0.00840 0.27946 -0.02877 33 15 H 1S 0.19623 -0.26262 0.01224 0.08461 -0.00978 34 16 H 1S -0.19626 -0.26261 0.01121 0.08467 -0.01534 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S -0.00149 -0.00408 0.00352 -0.00244 0.01225 2 1PX 0.00356 0.03491 -0.02283 -0.42022 0.00723 3 1PY 0.00627 0.00254 -0.00466 0.00190 -0.03782 4 1PZ 0.00002 -0.01819 -0.02968 0.27394 -0.05650 5 2 H 1S -0.00118 0.02528 -0.00073 -0.34872 0.02693 6 3 H 1S -0.00512 -0.02947 0.00621 0.34660 0.00039 7 4 C 1S 0.00125 0.00422 0.00350 0.00217 0.01227 8 1PX -0.00469 -0.03418 -0.00539 0.42088 0.01155 9 1PY -0.00380 0.00329 0.00474 0.00159 0.03796 10 1PZ 0.00127 0.01802 -0.04090 -0.27166 -0.05914 11 5 H 1S 0.00181 0.02945 -0.00820 -0.34655 -0.00312 12 6 H 1S -0.00368 -0.02477 0.01366 0.34817 0.03041 13 7 C 1S -0.04868 -0.08271 0.05107 -0.00823 -0.00262 14 1PX 0.15296 -0.18101 -0.05376 -0.04045 0.47455 15 1PY 0.01369 0.00505 -0.42029 0.00815 0.02658 16 1PZ -0.24629 0.30533 0.14300 -0.00283 0.28208 17 8 H 1S 0.16875 -0.31506 -0.23527 -0.01655 0.01931 18 9 C 1S 0.04870 0.08272 0.05120 0.00613 -0.00459 19 1PX -0.15875 0.19594 -0.05509 0.03898 0.46651 20 1PY 0.01425 0.00513 0.42049 -0.00854 -0.02351 21 1PZ 0.24229 -0.29579 0.14214 -0.00521 0.29568 22 10 H 1S -0.16871 0.31496 -0.23509 0.02623 0.00963 23 11 C 1S 0.04204 -0.03545 -0.00219 0.00783 0.00064 24 1PX -0.02164 -0.21139 0.08819 0.02126 0.36278 25 1PY 0.49510 0.11194 -0.32625 0.01721 0.02273 26 1PZ 0.02661 0.33068 -0.08674 0.05781 0.23661 27 12 H 1S 0.15336 0.28750 -0.20812 0.03289 0.00936 28 13 C 1S -0.04184 0.03544 -0.00265 -0.00776 -0.00162 29 1PX 0.01695 0.21644 0.08439 -0.02860 0.35987 30 1PY 0.49526 0.11197 0.32676 0.00366 -0.01925 31 1PZ -0.02907 -0.32762 -0.09042 -0.05559 0.24059 32 14 H 1S -0.15294 -0.28761 -0.20886 -0.02416 0.01460 33 15 H 1S 0.33676 0.11981 0.27385 0.00126 -0.01678 34 16 H 1S -0.33657 -0.11968 0.27368 -0.01241 -0.01622 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00088 -0.01341 0.00671 0.00031 0.00606 2 1PX 0.38518 -0.03704 0.01159 -0.38335 0.02361 3 1PY -0.00235 0.00924 -0.00705 0.00039 -0.00408 4 1PZ 0.58983 0.03104 -0.00020 -0.59316 0.02402 5 2 H 1S 0.00211 -0.02821 -0.00305 -0.00095 -0.00293 6 3 H 1S -0.00098 0.02568 0.00072 0.00059 -0.00279 7 4 C 1S 0.00084 0.01348 0.00671 -0.00033 -0.00599 8 1PX 0.38500 0.03732 0.01156 0.38333 -0.02353 9 1PY 0.00071 0.00939 0.00703 -0.00126 -0.00396 10 1PZ 0.58993 -0.03085 -0.00021 0.59321 -0.02407 11 5 H 1S -0.00086 -0.02569 0.00073 -0.00059 0.00278 12 6 H 1S 0.00200 0.02827 -0.00304 0.00099 0.00286 13 7 C 1S 0.00269 -0.00014 0.00021 -0.00019 -0.00134 14 1PX 0.02908 0.35798 -0.36958 0.02512 0.47774 15 1PY -0.01206 0.00063 -0.00027 0.00082 0.00139 16 1PZ 0.02774 0.22654 -0.23266 0.01605 0.30044 17 8 H 1S -0.00999 -0.00042 -0.00069 -0.00107 -0.00010 18 9 C 1S 0.00256 0.00000 0.00045 0.00016 0.00113 19 1PX 0.02861 -0.35660 -0.36739 -0.02498 -0.47474 20 1PY 0.01222 -0.00134 -0.00207 0.00068 -0.00131 21 1PZ 0.02859 -0.22869 -0.23598 -0.01630 -0.30522 22 10 H 1S -0.01060 -0.00100 0.00056 0.00103 -0.00164 23 11 C 1S -0.00811 0.00096 -0.00067 0.00468 -0.00025 24 1PX 0.03140 -0.47318 0.46708 0.00968 0.35712 25 1PY -0.01789 -0.00276 0.00269 0.00207 0.00251 26 1PZ -0.00562 -0.30423 0.30146 0.01313 0.22967 27 12 H 1S -0.01827 0.00065 -0.00040 -0.00100 -0.00040 28 13 C 1S -0.00806 -0.00039 -0.00012 -0.00454 0.00117 29 1PX 0.03058 0.47630 0.47036 -0.00983 -0.35859 30 1PY 0.01772 -0.00057 -0.00027 0.00188 -0.00038 31 1PZ -0.00526 0.29935 0.29639 -0.01292 -0.22729 32 14 H 1S -0.01773 -0.00079 -0.00037 0.00092 0.00050 33 15 H 1S 0.01224 0.00005 0.00084 0.00062 -0.00131 34 16 H 1S 0.01248 -0.00034 0.00099 -0.00066 0.00105 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.00069 0.00049 -0.01226 -0.00176 0.05294 2 1PX -0.00009 -0.00187 0.36215 -0.00036 0.00641 3 1PY 0.00063 0.00004 0.01170 -0.01905 0.57273 4 1PZ 0.00127 0.00349 -0.23387 -0.00294 -0.00452 5 2 H 1S 0.00133 0.00357 -0.38524 -0.01020 0.25454 6 3 H 1S 0.00048 -0.00296 0.40622 -0.00831 0.26435 7 4 C 1S 0.00071 0.00044 -0.01227 0.00160 -0.05297 8 1PX 0.00011 -0.00196 0.36215 0.00042 -0.00598 9 1PY 0.00065 -0.00012 -0.01148 -0.01916 0.57271 10 1PZ -0.00124 0.00342 -0.23384 0.00276 0.00580 11 5 H 1S -0.00049 -0.00292 0.40621 0.00858 -0.26439 12 6 H 1S -0.00133 0.00362 -0.38522 0.01014 -0.25448 13 7 C 1S -0.27560 -0.02258 0.00707 -0.37282 0.06018 14 1PX 0.01146 -0.21514 -0.00348 -0.10727 -0.04945 15 1PY 0.58446 0.01532 0.00374 -0.02148 0.03679 16 1PZ -0.02183 0.34324 0.00459 0.16814 0.07955 17 8 H 1S -0.05692 0.40071 0.00004 0.45736 0.02011 18 9 C 1S 0.27562 -0.02251 0.00687 0.37207 -0.05934 19 1PX -0.01405 -0.21965 -0.00344 0.10880 0.04950 20 1PY 0.58447 -0.01509 -0.00371 -0.02106 0.03622 21 1PZ 0.01996 0.34017 0.00460 -0.16788 -0.07895 22 10 H 1S 0.05689 0.40055 0.00017 -0.45719 -0.02046 23 11 C 1S -0.01078 -0.09656 0.00395 -0.13897 0.03060 24 1PX -0.00382 -0.17253 -0.01262 0.02512 0.06850 25 1PY 0.14215 -0.02416 -0.01073 -0.17503 0.03522 26 1PZ 0.00279 0.26820 0.00062 -0.03791 -0.09291 27 12 H 1S -0.09145 -0.23744 -0.00123 0.23426 0.06968 28 13 C 1S 0.01078 -0.09655 0.00389 0.13942 -0.03097 29 1PX 0.00313 -0.17096 -0.01267 -0.02359 -0.06783 30 1PY 0.14222 0.02423 0.01084 -0.17626 0.03665 31 1PZ -0.00332 0.26940 0.00074 0.03852 0.09373 32 14 H 1S 0.09149 -0.23760 -0.00123 -0.23472 -0.06915 33 15 H 1S -0.22334 0.08133 -0.00871 0.06378 0.00001 34 16 H 1S 0.22329 0.08130 -0.00866 -0.06295 -0.00106 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.01785 -0.00378 0.02469 0.02383 -0.01410 2 1PX -0.00441 0.00825 0.00049 0.00571 -0.00108 3 1PY -0.15512 0.00396 -0.01869 0.01377 0.01067 4 1PZ 0.00024 -0.00411 0.00484 -0.00303 -0.00147 5 2 H 1S -0.06646 -0.00477 -0.01669 -0.01317 0.01181 6 3 H 1S -0.07055 0.01317 -0.02537 -0.00512 0.01353 7 4 C 1S 0.01777 -0.00397 0.02477 -0.02369 -0.01403 8 1PX 0.00412 0.00817 0.00049 -0.00566 -0.00110 9 1PY -0.15516 -0.00282 0.01867 0.01387 -0.01068 10 1PZ -0.00056 -0.00414 0.00473 0.00306 -0.00141 11 5 H 1S 0.07047 0.01268 -0.02538 0.00501 0.01346 12 6 H 1S 0.06662 -0.00521 -0.01684 0.01303 0.01183 13 7 C 1S 0.26323 -0.25740 -0.05480 -0.04406 -0.29546 14 1PX -0.17297 0.08327 0.07039 0.06826 -0.05481 15 1PY 0.14922 -0.15955 -0.06724 0.23954 -0.23714 16 1PZ 0.27443 -0.13228 -0.11255 -0.10803 0.08677 17 8 H 1S 0.01667 0.10639 -0.03574 -0.15192 0.33707 18 9 C 1S -0.26181 -0.25988 -0.05501 0.04604 -0.29531 19 1PX 0.17376 0.08489 0.07171 -0.06955 -0.05706 20 1PY 0.14822 0.16059 0.06646 0.23808 0.23886 21 1PZ -0.27332 -0.13277 -0.11183 0.10587 0.08596 22 10 H 1S -0.01751 0.10763 -0.03593 0.14943 0.33804 23 11 C 1S 0.15699 0.10651 0.43845 0.19643 0.10644 24 1PX 0.22477 0.04928 -0.07794 0.03943 0.17568 25 1PY 0.14416 0.45010 -0.05131 -0.37548 -0.14223 26 1PZ -0.35231 -0.08189 0.12122 -0.05712 -0.26966 27 12 H 1S 0.22178 -0.16969 -0.37968 0.04784 0.22334 28 13 C 1S -0.15747 0.10520 0.43934 -0.19584 0.10486 29 1PX -0.22204 0.04935 -0.07684 -0.03882 0.17225 30 1PY 0.14644 -0.44901 0.05246 -0.37603 0.13969 31 1PZ 0.35462 -0.07886 0.12176 0.06083 -0.27118 32 14 H 1S -0.22101 -0.17042 -0.37979 -0.05042 0.22308 33 15 H 1S 0.00950 0.34641 -0.33457 0.46269 -0.21446 34 16 H 1S -0.01117 0.34634 -0.33302 -0.46243 -0.21768 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53878 -0.10789 -0.36624 0.02403 2 1PX 0.06875 -0.40744 0.01413 0.04433 3 1PY -0.20254 -0.00630 0.29837 0.00328 4 1PZ -0.04476 0.26193 -0.00835 -0.03391 5 2 H 1S 0.21926 0.42197 0.35515 -0.05888 6 3 H 1S 0.33564 -0.27826 0.37200 0.02399 7 4 C 1S 0.53885 0.06256 -0.37671 -0.02129 8 1PX -0.06890 0.40610 -0.03611 -0.04436 9 1PY -0.20253 -0.04229 -0.29542 0.00547 10 1PZ 0.04432 -0.26109 0.02311 0.03377 11 5 H 1S -0.33569 0.32141 0.33518 -0.02666 12 6 H 1S -0.21934 -0.37568 0.40419 0.05597 13 7 C 1S -0.00184 0.00125 0.00819 0.01965 14 1PX 0.00795 0.02086 0.00688 0.15708 15 1PY 0.00845 0.00442 0.00575 0.00366 16 1PZ -0.01144 -0.03255 -0.00754 -0.24836 17 8 H 1S -0.01105 -0.02754 -0.01511 -0.21086 18 9 C 1S 0.00193 -0.00026 0.00810 -0.01975 19 1PX -0.00807 -0.02022 0.00816 -0.15890 20 1PY 0.00837 0.00369 -0.00626 0.00383 21 1PZ 0.01132 0.03137 -0.00940 0.24749 22 10 H 1S 0.01096 0.02566 -0.01660 0.21113 23 11 C 1S -0.00455 -0.04237 0.01940 -0.35992 24 1PX 0.00924 0.01917 -0.00187 0.09081 25 1PY -0.01782 -0.01882 -0.00225 -0.08864 26 1PZ -0.00066 -0.01117 0.02312 -0.14296 27 12 H 1S 0.01035 0.04825 -0.03330 0.41847 28 13 C 1S 0.00449 0.04449 0.01686 0.35947 29 1PX -0.00921 -0.01907 0.00000 -0.08905 30 1PY -0.01796 -0.01850 0.00392 -0.08853 31 1PZ 0.00086 0.01411 0.02261 0.14366 32 14 H 1S -0.01046 -0.05207 -0.03017 -0.41779 33 15 H 1S 0.01602 -0.00760 -0.01762 -0.14263 34 16 H 1S -0.01585 0.00561 -0.01724 0.14287 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11724 2 1PX 0.00196 1.09628 3 1PY -0.06644 -0.00273 1.03318 4 1PZ -0.00155 -0.06351 0.00197 1.04192 5 2 H 1S 0.55330 0.58382 -0.42151 -0.37835 0.85181 6 3 H 1S 0.55438 -0.58332 -0.42541 0.37725 -0.00606 7 4 C 1S 0.32464 -0.00069 0.51249 0.00094 -0.00362 8 1PX -0.00110 0.37782 -0.00147 0.40274 -0.00881 9 1PY -0.51250 -0.00025 -0.61030 -0.00222 0.01480 10 1PZ -0.00015 0.40278 -0.00109 0.73892 0.00652 11 5 H 1S -0.00364 0.00993 -0.01768 -0.00741 0.09098 12 6 H 1S -0.00362 -0.00881 -0.01481 0.00651 -0.02603 13 7 C 1S -0.00059 -0.00059 0.00045 0.00016 0.00087 14 1PX 0.00089 0.00546 -0.00274 0.00636 -0.00183 15 1PY 0.00033 0.00026 -0.00026 0.00007 -0.00105 16 1PZ 0.00040 0.00399 -0.00148 0.00456 -0.00039 17 8 H 1S 0.00015 -0.00019 -0.00002 -0.00085 0.00047 18 9 C 1S -0.00206 -0.00201 0.00153 0.00148 0.00289 19 1PX 0.01152 0.01212 -0.00978 -0.00736 -0.00718 20 1PY 0.00052 0.00096 -0.00029 -0.00032 -0.00100 21 1PZ 0.00677 0.00742 -0.00563 -0.00453 -0.00162 22 10 H 1S -0.00033 0.00045 0.00023 0.00028 0.00184 23 11 C 1S -0.00767 -0.00545 0.00454 0.00333 0.00611 24 1PX 0.00576 -0.00511 -0.00159 -0.01068 -0.02145 25 1PY -0.00015 0.00145 0.00020 0.00007 0.00013 26 1PZ -0.00076 -0.00484 0.00099 -0.00433 -0.01396 27 12 H 1S -0.00001 0.00532 0.00107 0.00875 0.00914 28 13 C 1S -0.00075 -0.00402 0.00055 -0.00487 0.00020 29 1PX -0.00182 -0.00038 0.00267 0.00491 -0.00080 30 1PY 0.00083 0.00151 -0.00009 0.00210 -0.00044 31 1PZ -0.00212 -0.00571 0.00180 -0.00437 -0.00080 32 14 H 1S 0.00056 0.00062 0.00126 0.00015 0.00142 33 15 H 1S 0.00058 0.00083 0.00027 0.00081 0.00036 34 16 H 1S -0.00092 -0.00010 0.00048 0.00129 0.00637 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S -0.00363 1.11725 8 1PX 0.00994 0.00201 1.09625 9 1PY 0.01769 0.06645 0.00282 1.03317 10 1PZ -0.00738 -0.00142 -0.06353 -0.00193 1.04186 11 5 H 1S -0.02597 0.55438 -0.58296 0.42507 0.37819 12 6 H 1S 0.09098 0.55330 0.58421 0.42184 -0.37738 13 7 C 1S -0.00006 -0.00209 -0.00202 -0.00156 0.00152 14 1PX 0.00185 0.01160 0.01217 0.00985 -0.00740 15 1PY -0.00026 -0.00048 -0.00093 -0.00026 0.00028 16 1PZ 0.00119 0.00669 0.00731 0.00556 -0.00446 17 8 H 1S -0.00013 -0.00033 0.00047 -0.00023 0.00030 18 9 C 1S 0.00064 -0.00059 -0.00059 -0.00045 0.00017 19 1PX -0.00248 0.00090 0.00544 0.00272 0.00629 20 1PY -0.00021 -0.00033 -0.00023 -0.00024 -0.00005 21 1PZ -0.00113 0.00042 0.00406 0.00150 0.00462 22 10 H 1S -0.00022 0.00012 -0.00024 0.00000 -0.00087 23 11 C 1S 0.00076 -0.00077 -0.00409 -0.00052 -0.00497 24 1PX -0.00164 -0.00180 -0.00027 -0.00268 0.00504 25 1PY 0.00022 -0.00085 -0.00157 -0.00010 -0.00217 26 1PZ -0.00040 -0.00219 -0.00586 -0.00183 -0.00446 27 12 H 1S 0.00229 0.00059 0.00069 -0.00130 0.00021 28 13 C 1S -0.00063 -0.00762 -0.00540 -0.00453 0.00335 29 1PX 0.00034 0.00572 -0.00514 0.00161 -0.01075 30 1PY -0.00050 0.00008 -0.00154 0.00015 -0.00007 31 1PZ 0.00022 -0.00065 -0.00466 -0.00090 -0.00429 32 14 H 1S 0.00019 -0.00005 0.00514 -0.00107 0.00852 33 15 H 1S -0.00045 -0.00097 -0.00013 -0.00051 0.00133 34 16 H 1S 0.00012 0.00059 0.00085 -0.00027 0.00083 11 12 13 14 15 11 5 H 1S 0.85996 12 6 H 1S -0.00606 0.85182 13 7 C 1S 0.00065 0.00293 1.10525 14 1PX -0.00249 -0.00730 0.03302 0.99895 15 1PY 0.00020 0.00100 0.01505 0.01810 0.98068 16 1PZ -0.00111 -0.00164 -0.05313 -0.03093 -0.02859 17 8 H 1S -0.00021 0.00189 0.56175 0.39202 0.33139 18 9 C 1S -0.00005 0.00086 0.26360 -0.01488 -0.47548 19 1PX 0.00183 -0.00180 -0.01721 0.20722 0.01788 20 1PY 0.00027 0.00104 0.47549 -0.01371 -0.67124 21 1PZ 0.00120 -0.00039 0.02369 0.07931 -0.02241 22 10 H 1S -0.00012 0.00047 -0.02343 0.00325 0.02480 23 11 C 1S -0.00063 0.00019 -0.00330 0.00578 0.01264 24 1PX 0.00033 -0.00079 0.00376 0.00641 0.00676 25 1PY 0.00050 0.00045 -0.02077 -0.00156 0.03180 26 1PZ 0.00021 -0.00081 -0.00546 -0.00126 -0.01109 27 12 H 1S 0.00019 0.00147 -0.02034 0.00041 0.02746 28 13 C 1S 0.00076 0.00617 0.32463 -0.22660 0.27852 29 1PX -0.00166 -0.02158 0.21935 0.58418 0.17986 30 1PY -0.00022 -0.00019 -0.30619 0.18663 -0.10979 31 1PZ -0.00041 -0.01384 -0.34785 0.60502 -0.28263 32 14 H 1S 0.00224 0.00892 0.00440 0.00841 -0.01016 33 15 H 1S 0.00013 0.00645 -0.01507 0.00671 0.00176 34 16 H 1S -0.00045 0.00036 0.05296 -0.00406 -0.07933 16 17 18 19 20 16 1PZ 1.02966 17 8 H 1S -0.62218 0.86293 18 9 C 1S 0.02536 -0.02343 1.10525 19 1PX 0.07866 0.00282 0.03355 0.99971 20 1PY 0.02536 -0.02480 -0.01508 -0.01830 0.98069 21 1PZ 0.13321 -0.00437 -0.05279 -0.03128 0.02849 22 10 H 1S -0.00411 -0.01268 0.56175 0.39888 -0.33162 23 11 C 1S -0.00934 0.03978 0.32463 -0.22852 -0.27838 24 1PX -0.00182 0.02235 0.22117 0.57457 -0.17770 25 1PY 0.00209 0.03291 0.30606 -0.18443 -0.10955 26 1PZ 0.00742 -0.03368 -0.34682 0.60955 0.28392 27 12 H 1S -0.00054 0.00670 0.00440 0.00849 0.01015 28 13 C 1S 0.35860 -0.00896 -0.00330 0.00586 -0.01265 29 1PX 0.60466 -0.01307 0.00340 0.00623 -0.00661 30 1PY -0.29542 0.00388 0.02076 0.00119 0.03180 31 1PZ 0.00670 0.02207 -0.00570 -0.00200 0.01117 32 14 H 1S -0.01395 0.08889 -0.02034 0.00045 -0.02746 33 15 H 1S -0.00872 -0.02247 0.05296 -0.00441 0.07934 34 16 H 1S 0.00658 -0.01331 -0.01507 0.00676 -0.00176 21 22 23 24 25 21 1PZ 1.02890 22 10 H 1S -0.61768 0.86293 23 11 C 1S 0.35748 -0.00895 1.12080 24 1PX 0.60924 -0.01343 -0.02826 1.03758 25 1PY 0.29675 -0.00386 -0.03618 -0.02835 1.10289 26 1PZ 0.01607 0.02185 0.04425 -0.02760 0.04507 27 12 H 1S -0.01390 0.08889 0.55286 -0.40586 0.31714 28 13 C 1S -0.00929 0.03978 -0.01945 0.00395 -0.01246 29 1PX -0.00092 0.02059 0.00466 -0.18930 0.00113 30 1PY -0.00234 -0.03292 0.01246 -0.00164 0.00438 31 1PZ 0.00758 -0.03478 -0.00643 -0.10485 -0.00363 32 14 H 1S -0.00051 0.00670 0.00206 0.00041 0.01239 33 15 H 1S 0.00633 -0.01331 0.00669 -0.00280 0.00204 34 16 H 1S -0.00868 -0.02247 0.55677 0.03717 -0.80873 26 27 28 29 30 26 1PZ 1.06319 27 12 H 1S 0.62775 0.84512 28 13 C 1S -0.00687 0.00206 1.12078 29 1PX -0.10849 0.00016 -0.02807 1.03664 30 1PY 0.00330 -0.01239 0.03620 0.02763 1.10284 31 1PZ -0.08962 -0.00015 0.04432 -0.02713 -0.04551 32 14 H 1S 0.00001 0.03338 0.55287 -0.39862 -0.31691 33 15 H 1S 0.00418 -0.00271 0.55677 0.03330 0.80872 34 16 H 1S -0.04975 -0.00078 0.00669 -0.00299 -0.00204 31 32 33 34 31 1PZ 1.06416 32 14 H 1S 0.63251 0.84518 33 15 H 1S -0.05255 -0.00078 0.85258 34 16 H 1S 0.00406 -0.00271 0.00712 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11724 2 1PX 0.00000 1.09628 3 1PY 0.00000 0.00000 1.03318 4 1PZ 0.00000 0.00000 0.00000 1.04192 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85181 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S 0.00000 1.11725 8 1PX 0.00000 0.00000 1.09625 9 1PY 0.00000 0.00000 0.00000 1.03317 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04186 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85996 12 6 H 1S 0.00000 0.85182 13 7 C 1S 0.00000 0.00000 1.10525 14 1PX 0.00000 0.00000 0.00000 0.99895 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98068 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02966 17 8 H 1S 0.00000 0.86293 18 9 C 1S 0.00000 0.00000 1.10525 19 1PX 0.00000 0.00000 0.00000 0.99971 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98069 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02890 22 10 H 1S 0.00000 0.86293 23 11 C 1S 0.00000 0.00000 1.12080 24 1PX 0.00000 0.00000 0.00000 1.03758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10289 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06319 27 12 H 1S 0.00000 0.84512 28 13 C 1S 0.00000 0.00000 1.12078 29 1PX 0.00000 0.00000 0.00000 1.03664 30 1PY 0.00000 0.00000 0.00000 0.00000 1.10284 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.06416 32 14 H 1S 0.00000 0.84518 33 15 H 1S 0.00000 0.00000 0.85258 34 16 H 1S 0.00000 0.00000 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.11724 2 1PX 1.09628 3 1PY 1.03318 4 1PZ 1.04192 5 2 H 1S 0.85181 6 3 H 1S 0.85995 7 4 C 1S 1.11725 8 1PX 1.09625 9 1PY 1.03317 10 1PZ 1.04186 11 5 H 1S 0.85996 12 6 H 1S 0.85182 13 7 C 1S 1.10525 14 1PX 0.99895 15 1PY 0.98068 16 1PZ 1.02966 17 8 H 1S 0.86293 18 9 C 1S 1.10525 19 1PX 0.99971 20 1PY 0.98069 21 1PZ 1.02890 22 10 H 1S 0.86293 23 11 C 1S 1.12080 24 1PX 1.03758 25 1PY 1.10289 26 1PZ 1.06319 27 12 H 1S 0.84512 28 13 C 1S 1.12078 29 1PX 1.03664 30 1PY 1.10284 31 1PZ 1.06416 32 14 H 1S 0.84518 33 15 H 1S 0.85258 34 16 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288630 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851810 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288530 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845124 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.324427 0.000000 0.000000 0.000000 14 H 0.000000 0.845181 0.000000 0.000000 15 H 0.000000 0.000000 0.852578 0.000000 16 H 0.000000 0.000000 0.000000 0.852574 Mulliken charges: 1 1 C -0.288630 2 H 0.148190 3 H 0.140051 4 C -0.288530 5 H 0.140044 6 H 0.148182 7 C -0.114544 8 H 0.137067 9 C -0.114549 10 H 0.137069 11 C -0.324466 12 H 0.154876 13 C -0.324427 14 H 0.154819 15 H 0.147422 16 H 0.147426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000388 4 C -0.000305 7 C 0.022523 9 C 0.022520 11 C -0.022165 13 C -0.022185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= 0.0002 Z= -0.0481 Tot= 0.0949 N-N= 1.329671762774D+02 E-N=-2.239824448865D+02 KE=-2.079569504271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934246 4 O -0.809425 -0.811146 5 O -0.752261 -0.773717 6 O -0.676067 -0.681789 7 O -0.620685 -0.599655 8 O -0.584405 -0.577317 9 O -0.550376 -0.498391 10 O -0.526688 -0.485387 11 O -0.520764 -0.505438 12 O -0.455673 -0.459178 13 O -0.439380 -0.442323 14 O -0.438291 -0.466730 15 O -0.436697 -0.417867 16 O -0.387497 -0.375511 17 O -0.350913 -0.350706 18 V 0.011038 -0.262945 19 V 0.046791 -0.239685 20 V 0.073961 -0.220879 21 V 0.161493 -0.180548 22 V 0.190060 -0.207061 23 V 0.205627 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215856 -0.145938 27 V 0.216131 -0.181608 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191306 33 V 0.243686 -0.218429 34 V 0.245512 -0.208693 Total kinetic energy from orbitals=-2.079569504271D+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 -0.000231649 -0.000002695 -0.000016814 2 1 -0.000004701 0.000000627 0.000032533 3 1 -0.000034675 0.000000788 -0.000036166 4 6 -0.000227676 0.000000788 -0.000010508 5 1 -0.000033943 -0.000000786 -0.000035121 6 1 -0.000003860 -0.000000813 0.000033539 7 6 0.000133302 0.000000751 0.000018715 8 1 0.000012634 0.000000024 0.000002506 9 6 0.000147205 -0.000000575 0.000030966 10 1 0.000017045 -0.000000010 0.000006643 11 6 0.000095247 0.000000633 -0.000012237 12 1 0.000003399 -0.000000020 -0.000004567 13 6 0.000103102 0.000000634 -0.000006392 14 1 0.000007782 0.000000191 -0.000001588 15 1 0.000007910 0.000000008 -0.000001376 16 1 0.000008879 0.000000455 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231649 RMS 0.000060277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267158 RMS 0.000079264 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00829 0.01246 0.01273 0.01356 0.01493 Eigenvalues --- 0.02104 0.02128 0.02177 0.02236 0.02541 Eigenvalues --- 0.03020 0.03193 0.05173 0.06087 0.06271 Eigenvalues --- 0.08300 0.10182 0.12088 0.13222 0.14856 Eigenvalues --- 0.15298 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16135 0.19406 0.20953 0.34195 0.34295 Eigenvalues --- 0.34295 0.34801 0.35140 0.35289 0.35775 Eigenvalues --- 0.35867 0.35867 0.35973 0.35973 0.56406 Eigenvalues --- 0.56967 0.59400 RFO step: Lambda=-9.32625855D-06 EMin= 8.28922390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389148 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 0.00020 0.00000 0.00054 0.00054 2.04699 R2 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R3 2.50836 0.00003 0.00000 0.00004 0.00004 2.50840 R4 5.20014 0.00027 0.00000 0.01237 0.01237 5.21251 R5 5.28576 -0.00004 0.00000 0.00352 0.00352 5.28928 R6 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R7 2.04645 0.00020 0.00000 0.00055 0.00055 2.04700 R8 5.19958 0.00026 0.00000 0.01229 0.01229 5.21188 R9 5.30476 -0.00004 0.00000 0.00388 0.00388 5.30864 R10 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R11 2.77475 -0.00003 0.00000 -0.00007 -0.00007 2.77468 R12 2.52353 0.00004 0.00000 0.00008 0.00008 2.52360 R13 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R14 2.52352 0.00004 0.00000 0.00008 0.00008 2.52360 R15 2.04368 0.00003 0.00000 0.00006 0.00006 2.04374 R16 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R17 2.04365 0.00003 0.00000 0.00007 0.00007 2.04371 R18 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 A1 1.97520 0.00005 0.00000 0.00030 0.00030 1.97550 A2 2.15066 -0.00008 0.00000 -0.00048 -0.00048 2.15018 A3 2.15732 0.00003 0.00000 0.00019 0.00018 2.15751 A4 2.08006 0.00014 0.00000 0.00080 0.00080 2.08086 A5 1.69939 0.00013 0.00000 0.00125 0.00126 1.70065 A6 2.15732 0.00003 0.00000 0.00018 0.00018 2.15750 A7 2.15065 -0.00008 0.00000 -0.00046 -0.00046 2.15019 A8 1.97521 0.00005 0.00000 0.00029 0.00029 1.97550 A9 2.08196 0.00014 0.00000 0.00087 0.00087 2.08283 A10 1.70222 0.00014 0.00000 0.00134 0.00134 1.70356 A11 1.99523 0.00001 0.00000 0.00016 0.00016 1.99538 A12 2.10156 0.00001 0.00000 0.00019 0.00019 2.10174 A13 2.18640 -0.00002 0.00000 -0.00034 -0.00034 2.18605 A14 1.99522 0.00001 0.00000 0.00015 0.00015 1.99537 A15 2.18641 -0.00002 0.00000 -0.00034 -0.00034 2.18607 A16 2.10156 0.00001 0.00000 0.00018 0.00018 2.10174 A17 1.61991 0.00018 0.00000 0.00265 0.00265 1.62255 A18 1.67160 -0.00001 0.00000 0.00006 0.00005 1.67166 A19 2.15945 0.00004 0.00000 -0.00006 -0.00006 2.15939 A20 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14838 A21 1.97535 0.00000 0.00000 0.00007 0.00007 1.97541 A22 1.61618 0.00017 0.00000 0.00260 0.00260 1.61877 A23 1.66617 -0.00001 0.00000 0.00000 0.00000 1.66617 A24 2.15947 0.00004 0.00000 -0.00007 -0.00007 2.15940 A25 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14838 A26 1.97532 0.00000 0.00000 0.00007 0.00007 1.97540 D1 -1.81480 -0.00005 0.00000 -0.00259 -0.00259 -1.81739 D2 -1.71558 -0.00006 0.00000 -0.00291 -0.00291 -1.71849 D3 1.32499 -0.00007 0.00000 -0.00083 -0.00083 1.32416 D4 1.42421 -0.00007 0.00000 -0.00115 -0.00115 1.42306 D5 -3.13960 0.00002 0.00000 -0.00201 -0.00201 3.14158 D6 -0.00013 0.00000 0.00000 0.00024 0.00024 0.00011 D7 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D8 3.13947 -0.00002 0.00000 0.00219 0.00219 -3.14153 D9 -1.89904 -0.00005 0.00000 -0.00027 -0.00027 -1.89932 D10 2.22567 -0.00003 0.00000 -0.00068 -0.00068 2.22499 D11 -1.32580 0.00006 0.00000 0.00055 0.00055 -1.32526 D12 -1.42524 0.00007 0.00000 0.00077 0.00077 -1.42446 D13 1.81386 0.00005 0.00000 0.00258 0.00258 1.81644 D14 1.71443 0.00006 0.00000 0.00281 0.00281 1.71724 D15 1.89815 0.00004 0.00000 0.00004 0.00003 1.89818 D16 -2.22778 0.00003 0.00000 0.00040 0.00040 -2.22738 D17 0.00884 0.00000 0.00000 0.00019 0.00019 0.00903 D18 -3.13473 0.00004 0.00000 -0.00004 -0.00004 -3.13477 D19 -3.13031 -0.00003 0.00000 0.00052 0.00052 -3.12979 D20 0.00931 0.00001 0.00000 0.00029 0.00029 0.00960 D21 1.71327 0.00008 0.00000 0.00177 0.00177 1.71504 D22 3.13992 0.00001 0.00000 -0.00105 -0.00105 3.13887 D23 -0.00140 -0.00003 0.00000 0.00003 0.00003 -0.00136 D24 -1.43090 0.00011 0.00000 0.00141 0.00141 -1.42949 D25 -0.00425 0.00005 0.00000 -0.00140 -0.00140 -0.00565 D26 3.13761 0.00001 0.00000 -0.00032 -0.00032 3.13730 D27 1.42152 -0.00012 0.00000 -0.00164 -0.00164 1.41988 D28 0.00422 -0.00005 0.00000 0.00139 0.00139 0.00561 D29 -3.13797 -0.00001 0.00000 0.00019 0.00019 -3.13778 D30 -1.72216 -0.00008 0.00000 -0.00188 -0.00188 -1.72404 D31 -3.13946 -0.00001 0.00000 0.00115 0.00115 -3.13831 D32 0.00153 0.00003 0.00000 -0.00005 -0.00005 0.00148 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011084 0.001800 NO RMS Displacement 0.003894 0.001200 NO Predicted change in Energy=-4.663132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288103 -0.667284 -0.424419 2 1 0 -1.474246 -1.258811 -0.825787 3 1 0 -3.094961 -1.267328 -0.027368 4 6 0 -2.289725 0.660101 -0.422596 5 1 0 -3.098075 1.257071 -0.023949 6 1 0 -1.477360 1.254725 -0.822424 7 6 0 1.541076 0.736463 -0.219354 8 1 0 2.166982 1.188137 -0.995386 9 6 0 1.546365 -0.731823 -0.216575 10 1 0 2.182495 -1.181864 -0.985207 11 6 0 0.857207 -1.503500 0.627793 12 1 0 0.211392 -1.116379 1.404135 13 6 0 0.854482 1.506373 0.628709 14 1 0 0.218929 1.117590 1.412629 15 1 0 0.879128 2.585818 0.597418 16 1 0 0.889585 -2.582850 0.600565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083219 0.000000 3 H 1.081075 1.806727 0.000000 4 C 1.327388 2.123628 2.125934 0.000000 5 H 2.125929 3.099908 2.524403 1.081075 0.000000 6 H 2.123636 2.513540 3.099919 1.083224 1.806733 7 C 4.083524 3.666204 5.054194 3.836949 4.672359 8 H 4.859668 4.390314 5.886800 4.524284 5.354369 9 C 3.840639 3.126171 4.675946 4.086011 5.056049 10 H 4.534922 3.661023 5.364355 4.869303 5.895493 11 C 3.420436 2.758341 4.013060 3.960767 4.867215 12 H 3.129340 2.798967 3.606100 3.570492 4.315699 13 C 3.963547 3.896764 4.870519 3.421616 4.013828 14 H 3.584094 3.677584 4.329352 3.141766 3.617420 15 H 4.653835 4.727056 5.570501 3.845835 4.239082 16 H 3.849375 3.061904 4.242818 4.655277 5.571036 6 7 8 9 10 6 H 0.000000 7 C 3.121418 0.000000 8 H 3.649052 1.094528 0.000000 9 C 3.668288 1.468298 2.162858 0.000000 10 H 4.399773 2.162851 2.370073 1.094529 0.000000 11 C 3.893731 2.490536 3.405162 1.335433 2.112251 12 H 3.664912 2.799428 3.859121 2.134651 3.098143 13 C 2.758007 1.335434 2.112253 2.490527 3.405137 14 H 2.809211 2.134643 3.098132 2.799414 3.859106 15 H 3.056272 2.127301 2.479739 3.480593 4.289393 16 H 4.728034 3.480596 4.289422 2.127294 2.479728 11 12 13 14 15 11 C 0.000000 12 H 1.081502 0.000000 13 C 3.009874 2.809568 0.000000 14 H 2.809533 2.233997 1.081486 0.000000 15 H 4.089490 3.847457 1.080180 1.804475 0.000000 16 H 1.080179 1.804497 4.089471 3.847399 5.168680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.295811 -0.663689 -0.165458 2 1 0 -1.534400 -1.256528 -0.657555 3 1 0 -3.052631 -1.262431 0.321834 4 6 0 -2.295134 0.663697 -0.163781 5 1 0 -3.051379 1.261969 0.324980 6 1 0 -1.533172 1.257010 -0.654462 7 6 0 1.533757 0.734007 -0.402153 8 1 0 2.067038 1.184644 -1.245083 9 6 0 1.537032 -0.734285 -0.399646 10 1 0 2.079907 -1.185377 -1.236184 11 6 0 0.948271 -1.504820 0.518513 12 1 0 0.396562 -1.116631 1.363837 13 6 0 0.950381 1.505054 0.519011 14 1 0 0.408522 1.117323 1.370871 15 1 0 0.972958 2.584457 0.484835 16 1 0 0.975616 -2.584222 0.488005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1285092 1.9556601 1.4771231 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9067256366 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000028 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713678979849E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0034 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 -0.000168041 -0.000021907 -0.000166908 2 1 -0.000092226 0.000047617 0.000153514 3 1 0.000018478 0.000011358 0.000008366 4 6 -0.000176511 0.000022696 -0.000182829 5 1 0.000019879 -0.000010724 0.000011577 6 1 -0.000087465 -0.000051105 0.000165057 7 6 0.000118547 0.000050192 0.000063466 8 1 0.000008887 -0.000001167 0.000023480 9 6 0.000124528 -0.000050589 0.000070160 10 1 0.000015832 0.000001244 0.000029359 11 6 0.000039191 0.000005521 -0.000114893 12 1 0.000045844 -0.000011912 0.000011229 13 6 0.000050881 -0.000004554 -0.000104046 14 1 0.000048767 0.000013223 0.000012169 15 1 0.000014682 -0.000004554 0.000008347 16 1 0.000018727 0.000004661 0.000011952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182829 RMS 0.000075572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233369 RMS 0.000068729 Search for a local minimum. Step number 2 out of a maximum of 86 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 1 2 DE= -8.46D-06 DEPred=-4.66D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0897D-02 Trust test= 1.82D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00263 0.00828 0.01354 0.01478 0.01493 Eigenvalues --- 0.01764 0.02128 0.02178 0.02236 0.02557 Eigenvalues --- 0.03020 0.03473 0.05050 0.05527 0.06079 Eigenvalues --- 0.07676 0.10186 0.12086 0.13027 0.14859 Eigenvalues --- 0.15139 0.15999 0.16000 0.16000 0.16019 Eigenvalues --- 0.16136 0.19030 0.20961 0.34205 0.34295 Eigenvalues --- 0.34298 0.35144 0.35294 0.35411 0.35829 Eigenvalues --- 0.35867 0.35971 0.35973 0.37373 0.56412 Eigenvalues --- 0.57174 0.59618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.75226248D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.44961 -4.44961 Iteration 1 RMS(Cart)= 0.02866407 RMS(Int)= 0.00013173 Iteration 2 RMS(Cart)= 0.00018139 RMS(Int)= 0.00003056 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04699 0.00005 0.00240 -0.00021 0.00219 2.04918 R2 2.04293 -0.00002 0.00015 -0.00031 -0.00016 2.04277 R3 2.50840 0.00000 0.00019 -0.00015 0.00005 2.50845 R4 5.21251 0.00023 0.05503 0.03732 0.09236 5.30487 R5 5.28928 -0.00004 0.01566 0.01472 0.03037 5.31965 R6 2.04293 -0.00002 0.00015 -0.00030 -0.00016 2.04278 R7 2.04700 0.00005 0.00244 -0.00021 0.00222 2.04922 R8 5.21188 0.00023 0.05470 0.03734 0.09205 5.30392 R9 5.30864 -0.00003 0.01725 0.01601 0.03325 5.34189 R10 2.06836 -0.00001 0.00007 -0.00022 -0.00015 2.06821 R11 2.77468 0.00001 -0.00031 0.00046 0.00014 2.77482 R12 2.52360 -0.00001 0.00035 -0.00017 0.00017 2.52377 R13 2.06836 -0.00001 0.00007 -0.00021 -0.00015 2.06821 R14 2.52360 -0.00001 0.00035 -0.00018 0.00017 2.52378 R15 2.04374 0.00001 0.00028 -0.00005 0.00025 2.04400 R16 2.04124 0.00000 0.00000 -0.00007 -0.00007 2.04117 R17 2.04371 0.00001 0.00029 -0.00005 0.00026 2.04397 R18 2.04124 0.00000 0.00000 -0.00007 -0.00007 2.04118 A1 1.97550 0.00003 0.00133 -0.00007 0.00126 1.97675 A2 2.15018 -0.00005 -0.00215 0.00012 -0.00203 2.14815 A3 2.15751 0.00002 0.00082 -0.00004 0.00077 2.15828 A4 2.08086 0.00014 0.00356 0.00291 0.00643 2.08729 A5 1.70065 0.00014 0.00559 0.00479 0.01045 1.71110 A6 2.15750 0.00002 0.00078 -0.00004 0.00074 2.15825 A7 2.15019 -0.00005 -0.00206 0.00013 -0.00194 2.14825 A8 1.97550 0.00003 0.00129 -0.00009 0.00120 1.97669 A9 2.08283 0.00014 0.00387 0.00325 0.00708 2.08991 A10 1.70356 0.00015 0.00598 0.00516 0.01120 1.71476 A11 1.99538 0.00001 0.00069 0.00016 0.00087 1.99626 A12 2.10174 0.00000 0.00083 -0.00018 0.00067 2.10242 A13 2.18605 -0.00001 -0.00153 0.00002 -0.00155 2.18450 A14 1.99537 0.00001 0.00069 0.00017 0.00087 1.99624 A15 2.18607 -0.00001 -0.00151 0.00001 -0.00152 2.18455 A16 2.10174 0.00000 0.00082 -0.00018 0.00065 2.10239 A17 1.62255 0.00017 0.01177 0.01005 0.02178 1.64434 A18 1.67166 0.00001 0.00024 0.00094 0.00116 1.67282 A19 2.15939 0.00003 -0.00027 -0.00015 -0.00038 2.15901 A20 2.14838 -0.00002 -0.00004 0.00010 0.00001 2.14839 A21 1.97541 -0.00001 0.00030 0.00005 0.00036 1.97577 A22 1.61877 0.00017 0.01155 0.00971 0.02121 1.63999 A23 1.66617 0.00000 0.00002 0.00059 0.00059 1.66676 A24 2.15940 0.00003 -0.00030 -0.00013 -0.00040 2.15900 A25 2.14838 -0.00002 -0.00004 0.00007 0.00000 2.14839 A26 1.97540 -0.00001 0.00033 0.00006 0.00040 1.97580 D1 -1.81739 -0.00002 -0.01152 0.00413 -0.00734 -1.82473 D2 -1.71849 -0.00002 -0.01296 0.00430 -0.00871 -1.72720 D3 1.32416 -0.00007 -0.00368 -0.00345 -0.00706 1.31709 D4 1.42306 -0.00007 -0.00511 -0.00328 -0.00843 1.41463 D5 3.14158 0.00006 -0.00893 0.00872 -0.00022 3.14136 D6 0.00011 0.00000 0.00106 -0.00020 0.00086 0.00097 D7 -0.00006 0.00000 -0.00027 0.00035 0.00008 0.00002 D8 -3.14153 -0.00006 0.00972 -0.00857 0.00116 -3.14037 D9 -1.89932 -0.00001 -0.00122 0.00275 0.00163 -1.89769 D10 2.22499 -0.00001 -0.00304 0.00095 -0.00213 2.22286 D11 -1.32526 0.00007 0.00243 0.00350 0.00587 -1.31938 D12 -1.42446 0.00007 0.00344 0.00324 0.00672 -1.41775 D13 1.81644 0.00002 0.01148 -0.00458 0.00685 1.82329 D14 1.71724 0.00002 0.01250 -0.00484 0.00769 1.72493 D15 1.89818 0.00001 0.00015 -0.00288 -0.00283 1.89535 D16 -2.22738 0.00001 0.00180 -0.00131 0.00053 -2.22685 D17 0.00903 0.00000 0.00083 0.00090 0.00173 0.01076 D18 -3.13477 0.00004 -0.00018 0.00061 0.00042 -3.13434 D19 -3.12979 -0.00003 0.00231 0.00100 0.00331 -3.12648 D20 0.00960 0.00001 0.00130 0.00071 0.00201 0.01161 D21 1.71504 0.00008 0.00785 0.00618 0.01403 1.72907 D22 3.13887 0.00004 -0.00468 0.00144 -0.00323 3.13564 D23 -0.00136 -0.00003 0.00015 -0.00100 -0.00086 -0.00222 D24 -1.42949 0.00012 0.00629 0.00608 0.01236 -1.41713 D25 -0.00565 0.00008 -0.00625 0.00134 -0.00490 -0.01055 D26 3.13730 0.00001 -0.00142 -0.00110 -0.00253 3.13477 D27 1.41988 -0.00012 -0.00730 -0.00665 -0.01396 1.40592 D28 0.00561 -0.00008 0.00617 -0.00141 0.00475 0.01035 D29 -3.13778 -0.00001 0.00084 0.00120 0.00205 -3.13573 D30 -1.72404 -0.00008 -0.00837 -0.00696 -0.01534 -1.73938 D31 -3.13831 -0.00004 0.00510 -0.00172 0.00337 -3.13494 D32 0.00148 0.00004 -0.00023 0.00090 0.00068 0.00216 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.082586 0.001800 NO RMS Displacement 0.028796 0.001200 NO Predicted change in Energy=-3.026011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328373 -0.667549 -0.424682 2 1 0 -1.513425 -1.257606 -0.829122 3 1 0 -3.134200 -1.268493 -0.027132 4 6 0 -2.329796 0.659862 -0.421614 5 1 0 -3.136921 1.257202 -0.021267 6 1 0 -1.516542 1.253627 -0.824087 7 6 0 1.572264 0.736538 -0.214620 8 1 0 2.208821 1.188870 -0.981441 9 6 0 1.577942 -0.731817 -0.211060 10 1 0 2.226197 -1.182858 -0.968789 11 6 0 0.875786 -1.501694 0.624338 12 1 0 0.215584 -1.112476 1.387607 13 6 0 0.873858 1.505012 0.625202 14 1 0 0.225472 1.114404 1.397813 15 1 0 0.899280 2.584475 0.596460 16 1 0 0.909222 -2.581058 0.600579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084380 0.000000 3 H 1.080989 1.808374 0.000000 4 C 1.327415 2.123489 2.126320 0.000000 5 H 2.126301 3.100423 2.525703 1.080992 0.000000 6 H 2.123561 2.511240 3.100491 1.084400 1.808358 7 C 4.150971 3.725011 5.119190 3.908299 4.741824 8 H 4.933802 4.456856 5.957953 4.603509 5.431718 9 C 3.912680 3.196093 4.746170 4.153495 5.120757 10 H 4.615811 3.742976 5.443152 4.944905 5.967807 11 C 3.473165 2.807215 4.069248 4.005258 4.912242 12 H 3.155008 2.815035 3.639626 3.590741 4.340460 13 C 4.009559 3.930170 4.917560 3.474695 4.070096 14 H 3.608181 3.689097 4.358447 3.169593 3.652378 15 H 4.694266 4.755525 5.612770 3.894553 4.293502 16 H 3.898038 3.108824 4.297221 4.694643 5.611613 6 7 8 9 10 6 H 0.000000 7 C 3.190542 0.000000 8 H 3.729247 1.094451 0.000000 9 C 3.727416 1.468371 2.163454 0.000000 10 H 4.468277 2.163442 2.371825 1.094452 0.000000 11 C 3.925935 2.489702 3.405091 1.335524 2.112658 12 H 3.672915 2.797601 3.857665 2.134634 3.098407 13 C 2.806715 1.335523 2.112669 2.489673 3.405036 14 H 2.826807 2.134613 3.098397 2.797531 3.857605 15 H 3.102468 2.127353 2.480400 3.480010 4.289932 16 H 4.755924 3.480031 4.290000 2.127354 2.480383 11 12 13 14 15 11 C 0.000000 12 H 1.081636 0.000000 13 C 3.006706 2.804609 0.000000 14 H 2.804486 2.226926 1.081622 0.000000 15 H 4.086332 3.841979 1.080145 1.804797 0.000000 16 H 1.080143 1.804793 4.086297 3.841814 5.165544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.337984 -0.663356 -0.165035 2 1 0 -1.575169 -1.254948 -0.659010 3 1 0 -3.094660 -1.262780 0.321451 4 6 0 -2.336660 0.664056 -0.162259 5 1 0 -3.092152 1.262917 0.326761 6 1 0 -1.573175 1.256287 -0.654475 7 6 0 1.563858 0.733633 -0.398720 8 1 0 2.110250 1.184710 -1.232872 9 6 0 1.567260 -0.734730 -0.395347 10 1 0 2.124678 -1.187044 -1.221496 11 6 0 0.962889 -1.503223 0.514477 12 1 0 0.394118 -1.112709 1.347504 13 6 0 0.966485 1.503481 0.514571 14 1 0 0.409108 1.114151 1.355796 15 1 0 0.990430 2.582893 0.482782 16 1 0 0.991476 -2.582649 0.487434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1448219 1.8936371 1.4406620 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4602106688 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000232 0.000115 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713298840181E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 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 0.000411335 -0.000164203 -0.000371331 2 1 -0.000547156 0.000228054 0.000441290 3 1 0.000065141 -0.000000723 0.000000476 4 6 0.000365739 0.000178777 -0.000443172 5 1 0.000063412 0.000001910 -0.000001217 6 1 -0.000526293 -0.000245689 0.000490943 7 6 0.000049369 0.000059753 0.000199113 8 1 0.000018693 -0.000016299 0.000054343 9 6 0.000036825 -0.000064697 0.000194585 10 1 0.000029187 0.000017003 0.000062523 11 6 -0.000159077 0.000015651 -0.000391512 12 1 0.000160257 -0.000075263 0.000045501 13 6 -0.000137605 -0.000014766 -0.000366111 14 1 0.000163710 0.000081253 0.000043811 15 1 -0.000004463 -0.000004064 0.000015230 16 1 0.000010924 0.000003303 0.000025527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547156 RMS 0.000220248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600711 RMS 0.000119399 Search for a local minimum. Step number 3 out of a maximum of 86 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 1 2 3 DE= -3.80D-05 DEPred=-3.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4136D-01 Trust test= 1.26D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00173 0.00818 0.01342 0.01479 0.01487 Eigenvalues --- 0.01767 0.02127 0.02178 0.02236 0.02559 Eigenvalues --- 0.03016 0.03488 0.05097 0.05421 0.06000 Eigenvalues --- 0.07804 0.10222 0.12085 0.13168 0.14889 Eigenvalues --- 0.15133 0.16000 0.16000 0.16006 0.16026 Eigenvalues --- 0.16144 0.18973 0.21025 0.34270 0.34295 Eigenvalues --- 0.34302 0.35225 0.35330 0.35447 0.35867 Eigenvalues --- 0.35883 0.35973 0.35973 0.40005 0.56463 Eigenvalues --- 0.57370 0.59703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.72690290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50904 -1.03243 0.52339 Iteration 1 RMS(Cart)= 0.01749076 RMS(Int)= 0.00005431 Iteration 2 RMS(Cart)= 0.00006722 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04918 -0.00059 0.00083 -0.00168 -0.00084 2.04834 R2 2.04277 -0.00005 -0.00010 -0.00009 -0.00019 2.04258 R3 2.50845 -0.00002 0.00000 -0.00003 -0.00002 2.50843 R4 5.30487 0.00006 0.04054 0.01304 0.05359 5.35845 R5 5.31965 -0.00002 0.01361 0.00534 0.01895 5.33860 R6 2.04278 -0.00005 -0.00010 -0.00009 -0.00018 2.04259 R7 2.04922 -0.00060 0.00084 -0.00170 -0.00085 2.04837 R8 5.30392 0.00005 0.04042 0.01302 0.05344 5.35737 R9 5.34189 -0.00002 0.01490 0.00636 0.02125 5.36315 R10 2.06821 -0.00003 -0.00008 -0.00008 -0.00017 2.06805 R11 2.77482 0.00006 0.00011 0.00018 0.00028 2.77510 R12 2.52377 -0.00011 0.00004 -0.00009 -0.00005 2.52372 R13 2.06821 -0.00003 -0.00008 -0.00008 -0.00016 2.06805 R14 2.52378 -0.00012 0.00005 -0.00011 -0.00006 2.52371 R15 2.04400 -0.00007 0.00010 -0.00019 -0.00009 2.04391 R16 2.04117 0.00000 -0.00003 0.00000 -0.00004 2.04114 R17 2.04397 -0.00007 0.00010 -0.00019 -0.00009 2.04388 R18 2.04118 0.00000 -0.00003 -0.00001 -0.00004 2.04114 A1 1.97675 -0.00006 0.00048 -0.00073 -0.00024 1.97651 A2 2.14815 0.00006 -0.00078 0.00102 0.00022 2.14837 A3 2.15828 0.00000 0.00030 -0.00029 0.00002 2.15830 A4 2.08729 0.00009 0.00285 0.00136 0.00418 2.09146 A5 1.71110 0.00011 0.00466 0.00232 0.00701 1.71811 A6 2.15825 0.00001 0.00029 -0.00027 0.00003 2.15828 A7 2.14825 0.00005 -0.00075 0.00098 0.00022 2.14846 A8 1.97669 -0.00006 0.00046 -0.00071 -0.00025 1.97644 A9 2.08991 0.00010 0.00315 0.00161 0.00473 2.09464 A10 1.71476 0.00013 0.00500 0.00258 0.00759 1.72235 A11 1.99626 -0.00003 0.00036 -0.00071 -0.00033 1.99592 A12 2.10242 -0.00003 0.00024 -0.00056 -0.00030 2.10212 A13 2.18450 0.00006 -0.00061 0.00127 0.00063 2.18513 A14 1.99624 -0.00003 0.00036 -0.00071 -0.00034 1.99590 A15 2.18455 0.00005 -0.00060 0.00125 0.00063 2.18517 A16 2.10239 -0.00002 0.00024 -0.00054 -0.00029 2.10210 A17 1.64434 0.00009 0.00970 0.00522 0.01488 1.65922 A18 1.67282 0.00004 0.00056 0.00032 0.00088 1.67369 A19 2.15901 0.00001 -0.00016 0.00032 0.00019 2.15920 A20 2.14839 0.00004 0.00001 -0.00005 -0.00007 2.14832 A21 1.97577 -0.00006 0.00015 -0.00026 -0.00011 1.97566 A22 1.63999 0.00009 0.00944 0.00494 0.01433 1.65432 A23 1.66676 0.00004 0.00030 0.00004 0.00034 1.66709 A24 2.15900 0.00002 -0.00017 0.00035 0.00020 2.15920 A25 2.14839 0.00004 0.00001 -0.00006 -0.00008 2.14830 A26 1.97580 -0.00006 0.00016 -0.00027 -0.00011 1.97569 D1 -1.82473 -0.00002 -0.00238 -0.00428 -0.00663 -1.83136 D2 -1.72720 0.00003 -0.00291 -0.00319 -0.00613 -1.73333 D3 1.31709 -0.00003 -0.00316 -0.00159 -0.00472 1.31237 D4 1.41463 0.00002 -0.00369 -0.00050 -0.00423 1.41040 D5 3.14136 0.00002 0.00094 -0.00290 -0.00196 3.13940 D6 0.00097 -0.00002 0.00031 -0.00051 -0.00020 0.00077 D7 0.00002 0.00000 0.00007 0.00008 0.00015 0.00017 D8 -3.14037 -0.00004 -0.00055 0.00246 0.00191 -3.13847 D9 -1.89769 0.00014 0.00097 0.00378 0.00484 -1.89285 D10 2.22286 0.00007 -0.00073 0.00288 0.00211 2.22496 D11 -1.31938 0.00004 0.00270 0.00197 0.00465 -1.31474 D12 -1.41775 -0.00001 0.00301 0.00094 0.00398 -1.41376 D13 1.82329 0.00001 0.00214 0.00414 0.00624 1.82954 D14 1.72493 -0.00004 0.00245 0.00310 0.00558 1.73051 D15 1.89535 -0.00014 -0.00146 -0.00354 -0.00508 1.89027 D16 -2.22685 -0.00007 0.00006 -0.00280 -0.00271 -2.22957 D17 0.01076 0.00001 0.00078 0.00052 0.00130 0.01206 D18 -3.13434 0.00007 0.00024 0.00137 0.00161 -3.13273 D19 -3.12648 -0.00006 0.00141 -0.00047 0.00093 -3.12555 D20 0.01161 0.00000 0.00087 0.00038 0.00124 0.01285 D21 1.72907 0.00008 0.00622 0.00285 0.00908 1.73815 D22 3.13564 0.00011 -0.00109 0.00271 0.00161 3.13725 D23 -0.00222 -0.00003 -0.00045 -0.00051 -0.00096 -0.00318 D24 -1.41713 0.00015 0.00555 0.00390 0.00947 -1.40766 D25 -0.01055 0.00018 -0.00176 0.00375 0.00200 -0.00855 D26 3.13477 0.00004 -0.00112 0.00054 -0.00057 3.13420 D27 1.40592 -0.00015 -0.00625 -0.00427 -0.01054 1.39538 D28 0.01035 -0.00018 0.00169 -0.00370 -0.00202 0.00834 D29 -3.13573 -0.00002 0.00095 -0.00037 0.00057 -3.13516 D30 -1.73938 -0.00009 -0.00682 -0.00337 -0.01021 -1.74959 D31 -3.13494 -0.00011 0.00112 -0.00280 -0.00169 -3.13663 D32 0.00216 0.00004 0.00037 0.00053 0.00090 0.00306 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.051410 0.001800 NO RMS Displacement 0.017538 0.001200 NO Predicted change in Energy=-9.142752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351880 -0.667642 -0.424085 2 1 0 -1.538042 -1.257612 -0.829693 3 1 0 -3.157882 -1.268589 -0.027171 4 6 0 -2.353224 0.659757 -0.420708 5 1 0 -3.160391 1.257025 -0.020602 6 1 0 -1.540932 1.253521 -0.823910 7 6 0 1.591017 0.736645 -0.210574 8 1 0 2.234696 1.188567 -0.971543 9 6 0 1.596955 -0.731860 -0.206638 10 1 0 2.253402 -1.182558 -0.957360 11 6 0 0.886150 -1.502371 0.620772 12 1 0 0.218708 -1.113947 1.378060 13 6 0 0.884630 1.505831 0.621841 14 1 0 0.230008 1.116107 1.389558 15 1 0 0.911006 2.585244 0.592859 16 1 0 0.920948 -2.581679 0.597378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083934 0.000000 3 H 1.080888 1.807773 0.000000 4 C 1.327405 2.123227 2.126233 0.000000 5 H 2.126226 3.100007 2.525625 1.080895 0.000000 6 H 2.123291 2.511141 3.100058 1.083949 1.807751 7 C 4.190948 3.761832 5.158163 3.950583 4.783593 8 H 4.978142 4.498607 6.000780 4.651028 5.478680 9 C 3.955338 3.239262 4.788399 4.193606 5.159710 10 H 4.664563 3.794336 5.491325 4.990303 6.011509 11 C 3.503331 2.835571 4.102277 4.031503 4.939648 12 H 3.170936 2.825064 3.660594 3.605056 4.358449 13 C 4.036451 3.951317 4.945759 3.505202 4.103270 14 H 3.624529 3.699408 4.378550 3.187225 3.674672 15 H 4.718249 4.773786 5.638469 3.923011 4.326289 16 H 3.926618 3.136291 4.330257 4.718433 5.636921 6 7 8 9 10 6 H 0.000000 7 C 3.233024 0.000000 8 H 3.779071 1.094363 0.000000 9 C 3.764185 1.468522 2.163292 0.000000 10 H 4.511015 2.163281 2.371242 1.094365 0.000000 11 C 3.946235 2.490213 3.405171 1.335492 2.112382 12 H 3.681020 2.798514 3.858292 2.134672 3.098205 13 C 2.834996 1.335495 2.112394 2.490190 3.405122 14 H 2.838054 2.134657 3.098196 2.798458 3.858239 15 H 3.129333 2.127261 2.479963 3.480359 4.289702 16 H 4.773853 3.480381 4.289780 2.127266 2.479957 11 12 13 14 15 11 C 0.000000 12 H 1.081590 0.000000 13 C 3.008202 2.806877 0.000000 14 H 2.806774 2.230113 1.081574 0.000000 15 H 4.087786 3.844456 1.080125 1.804675 0.000000 16 H 1.080123 1.804673 4.087745 3.844291 5.166935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.362479 -0.663233 -0.164428 2 1 0 -1.600422 -1.254816 -0.658606 3 1 0 -3.119961 -1.262581 0.320672 4 6 0 -2.360944 0.664167 -0.161412 5 1 0 -3.116977 1.263036 0.326547 6 1 0 -1.597932 1.256318 -0.653464 7 6 0 1.582094 0.733569 -0.395367 8 1 0 2.137134 1.184145 -1.223945 9 6 0 1.585680 -0.734943 -0.391580 10 1 0 2.152865 -1.187010 -1.211075 11 6 0 0.970798 -1.503968 0.510673 12 1 0 0.393309 -1.114154 1.337951 13 6 0 0.975052 1.504231 0.510794 14 1 0 0.410013 1.115876 1.347282 15 1 0 1.000035 2.583588 0.478635 16 1 0 1.000726 -2.583345 0.483920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1517551 1.8588617 1.4190834 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1944563047 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000191 0.000039 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713161394112E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0034 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 0.000298456 -0.000094382 -0.000424918 2 1 -0.000333495 0.000120160 0.000431732 3 1 0.000029001 -0.000029529 0.000084521 4 6 0.000265048 0.000109067 -0.000470520 5 1 0.000025300 0.000028083 0.000076872 6 1 -0.000313937 -0.000135251 0.000472655 7 6 -0.000026436 -0.000051015 0.000185056 8 1 0.000047522 0.000003419 0.000001833 9 6 -0.000025530 0.000047751 0.000186066 10 1 0.000055095 -0.000002406 0.000008366 11 6 -0.000075951 0.000085161 -0.000262587 12 1 0.000087804 -0.000056560 -0.000005970 13 6 -0.000051390 -0.000085485 -0.000242337 14 1 0.000094751 0.000061718 -0.000004196 15 1 -0.000045854 0.000010977 -0.000022760 16 1 -0.000030385 -0.000011707 -0.000013814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472655 RMS 0.000177332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438437 RMS 0.000089348 Search for a local minimum. Step number 4 out of a maximum of 86 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 1 2 3 4 DE= -1.37D-05 DEPred=-9.14D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-02 DXNew= 7.4228D-01 2.6536D-01 Trust test= 1.50D+00 RLast= 8.85D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00119 0.00813 0.01338 0.01482 0.01501 Eigenvalues --- 0.01760 0.02127 0.02178 0.02236 0.02558 Eigenvalues --- 0.03013 0.03606 0.04471 0.05342 0.05947 Eigenvalues --- 0.07968 0.10249 0.12097 0.13160 0.14912 Eigenvalues --- 0.15115 0.16000 0.16000 0.16001 0.16023 Eigenvalues --- 0.16147 0.18918 0.21063 0.34295 0.34303 Eigenvalues --- 0.34345 0.35264 0.35347 0.35521 0.35867 Eigenvalues --- 0.35961 0.35973 0.36028 0.38079 0.56497 Eigenvalues --- 0.57322 0.59662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.64169483D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90648 -0.66021 -2.09978 1.85351 Iteration 1 RMS(Cart)= 0.01723073 RMS(Int)= 0.00005760 Iteration 2 RMS(Cart)= 0.00006632 RMS(Int)= 0.00002728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 -0.00043 -0.00122 -0.00043 -0.00165 2.04669 R2 2.04258 0.00003 -0.00028 0.00038 0.00010 2.04269 R3 2.50843 0.00001 -0.00009 0.00017 0.00009 2.50852 R4 5.35845 0.00001 0.04840 0.00168 0.05007 5.40852 R5 5.33860 -0.00005 0.01813 -0.00404 0.01410 5.35270 R6 2.04259 0.00003 -0.00027 0.00037 0.00010 2.04270 R7 2.04837 -0.00044 -0.00124 -0.00043 -0.00166 2.04670 R8 5.35737 0.00001 0.04833 0.00150 0.04982 5.40719 R9 5.36315 -0.00005 0.02027 -0.00312 0.01716 5.38031 R10 2.06805 0.00003 -0.00022 0.00031 0.00010 2.06815 R11 2.77510 -0.00007 0.00042 -0.00072 -0.00031 2.77480 R12 2.52372 -0.00012 -0.00015 -0.00007 -0.00023 2.52349 R13 2.06805 0.00003 -0.00021 0.00031 0.00010 2.06815 R14 2.52371 -0.00012 -0.00016 -0.00007 -0.00023 2.52348 R15 2.04391 -0.00006 -0.00013 -0.00008 -0.00022 2.04369 R16 2.04114 0.00001 -0.00005 0.00009 0.00004 2.04117 R17 2.04388 -0.00006 -0.00014 -0.00008 -0.00022 2.04365 R18 2.04114 0.00001 -0.00005 0.00009 0.00004 2.04118 A1 1.97651 -0.00005 -0.00047 -0.00041 -0.00085 1.97566 A2 2.14837 0.00005 0.00060 0.00081 0.00137 2.14975 A3 2.15830 -0.00001 -0.00014 -0.00040 -0.00052 2.15778 A4 2.09146 0.00005 0.00388 0.00070 0.00454 2.09601 A5 1.71811 0.00007 0.00660 0.00077 0.00735 1.72546 A6 2.15828 -0.00001 -0.00012 -0.00041 -0.00050 2.15777 A7 2.14846 0.00005 0.00058 0.00080 0.00134 2.14980 A8 1.97644 -0.00004 -0.00047 -0.00039 -0.00083 1.97561 A9 2.09464 0.00007 0.00442 0.00087 0.00525 2.09989 A10 1.72235 0.00009 0.00715 0.00097 0.00810 1.73045 A11 1.99592 -0.00002 -0.00038 -0.00025 -0.00061 1.99531 A12 2.10212 0.00000 -0.00045 0.00013 -0.00030 2.10182 A13 2.18513 0.00002 0.00083 0.00013 0.00092 2.18605 A14 1.99590 -0.00002 -0.00038 -0.00026 -0.00062 1.99529 A15 2.18517 0.00002 0.00082 0.00012 0.00091 2.18608 A16 2.10210 0.00000 -0.00044 0.00013 -0.00029 2.10181 A17 1.65922 0.00009 0.01395 0.00219 0.01607 1.67529 A18 1.67369 -0.00002 0.00098 -0.00090 0.00010 1.67379 A19 2.15920 0.00001 0.00019 0.00016 0.00038 2.15959 A20 2.14832 0.00003 -0.00005 -0.00011 -0.00019 2.14812 A21 1.97566 -0.00004 -0.00014 -0.00005 -0.00019 1.97547 A22 1.65432 0.00008 0.01340 0.00199 0.01533 1.66965 A23 1.66709 -0.00002 0.00044 -0.00108 -0.00061 1.66649 A24 2.15920 0.00001 0.00020 0.00016 0.00039 2.15958 A25 2.14830 0.00004 -0.00006 -0.00010 -0.00018 2.14812 A26 1.97569 -0.00005 -0.00014 -0.00006 -0.00021 1.97548 D1 -1.83136 0.00001 -0.00302 -0.00128 -0.00428 -1.83564 D2 -1.73333 0.00005 -0.00231 -0.00066 -0.00300 -1.73633 D3 1.31237 -0.00007 -0.00449 -0.00177 -0.00626 1.30612 D4 1.41040 -0.00003 -0.00378 -0.00115 -0.00497 1.40543 D5 3.13940 0.00008 0.00189 0.00017 0.00207 3.14147 D6 0.00077 -0.00001 -0.00041 0.00006 -0.00035 0.00041 D7 0.00017 0.00000 0.00026 -0.00037 -0.00010 0.00006 D8 -3.13847 -0.00010 -0.00204 -0.00048 -0.00253 -3.14100 D9 -1.89285 0.00011 0.00529 0.00178 0.00715 -1.88570 D10 2.22496 0.00006 0.00265 0.00166 0.00427 2.22923 D11 -1.31474 0.00007 0.00464 0.00156 0.00621 -1.30853 D12 -1.41376 0.00003 0.00383 0.00090 0.00477 -1.40899 D13 1.82954 -0.00001 0.00256 0.00146 0.00401 1.83355 D14 1.73051 -0.00005 0.00175 0.00080 0.00258 1.73308 D15 1.89027 -0.00011 -0.00537 -0.00185 -0.00729 1.88298 D16 -2.22957 -0.00006 -0.00308 -0.00179 -0.00485 -2.23442 D17 0.01206 0.00001 0.00126 0.00027 0.00153 0.01359 D18 -3.13273 0.00005 0.00164 0.00045 0.00211 -3.13062 D19 -3.12555 -0.00003 0.00070 0.00030 0.00098 -3.12457 D20 0.01285 0.00001 0.00108 0.00048 0.00156 0.01441 D21 1.73815 0.00004 0.00842 0.00102 0.00947 1.74762 D22 3.13725 0.00007 0.00261 -0.00036 0.00224 3.13949 D23 -0.00318 0.00001 -0.00115 0.00100 -0.00014 -0.00333 D24 -1.40766 0.00009 0.00901 0.00099 0.01006 -1.39760 D25 -0.00855 0.00012 0.00321 -0.00039 0.00282 -0.00573 D26 3.13420 0.00005 -0.00055 0.00097 0.00044 3.13464 D27 1.39538 -0.00009 -0.00995 -0.00142 -0.01143 1.38395 D28 0.00834 -0.00012 -0.00323 0.00048 -0.00275 0.00559 D29 -3.13516 -0.00004 0.00067 -0.00105 -0.00040 -3.13556 D30 -1.74959 -0.00004 -0.00954 -0.00123 -0.01082 -1.76040 D31 -3.13663 -0.00007 -0.00282 0.00067 -0.00214 -3.13877 D32 0.00306 0.00001 0.00108 -0.00087 0.00021 0.00327 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.053057 0.001800 NO RMS Displacement 0.017271 0.001200 NO Predicted change in Energy=-5.496413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374419 -0.667758 -0.424180 2 1 0 -1.562246 -1.258478 -0.829699 3 1 0 -3.179697 -1.268295 -0.025030 4 6 0 -2.375648 0.659688 -0.420502 5 1 0 -3.182019 1.256507 -0.017978 6 1 0 -1.564762 1.254205 -0.823060 7 6 0 1.609543 0.736600 -0.206079 8 1 0 2.261171 1.187902 -0.960699 9 6 0 1.615815 -0.731740 -0.201697 10 1 0 2.281479 -1.181862 -0.944686 11 6 0 0.895480 -1.503153 0.616378 12 1 0 0.220128 -1.116036 1.367132 13 6 0 0.894434 1.506749 0.617757 14 1 0 0.233222 1.118412 1.380345 15 1 0 0.921321 2.586137 0.587621 16 1 0 0.931369 -2.582436 0.592561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083061 0.000000 3 H 1.080943 1.806582 0.000000 4 C 1.327452 2.123306 2.126032 0.000000 5 H 2.126032 3.099630 2.524813 1.080949 0.000000 6 H 2.123344 2.512693 3.099657 1.083069 1.806566 7 C 4.229863 3.798615 5.195113 3.991696 4.823354 8 H 5.021955 4.540975 6.042469 4.697970 5.524649 9 C 3.996944 3.282059 4.828669 4.232697 5.196738 10 H 4.713027 3.846208 5.538744 5.035366 6.054275 11 C 3.531698 2.862066 4.132025 4.056265 4.964285 12 H 3.184561 2.832527 3.676970 3.617580 4.372882 13 C 4.061959 3.972012 4.971175 3.533968 4.133309 14 H 3.639576 3.709125 4.395392 3.203074 3.693001 15 H 4.740620 4.791447 5.661302 3.949370 4.355693 16 H 3.953226 3.161298 4.359960 4.740679 5.659523 6 7 8 9 10 6 H 0.000000 7 C 3.274873 0.000000 8 H 3.828983 1.094415 0.000000 9 C 3.800808 1.468359 2.162774 0.000000 10 H 4.554425 2.162761 2.369905 1.094418 0.000000 11 C 3.965829 2.490545 3.405005 1.335369 2.112142 12 H 3.687929 2.799593 3.859117 2.134678 3.098065 13 C 2.861360 1.335371 2.112146 2.490527 3.404960 14 H 2.847136 2.134661 3.098047 2.799550 3.859066 15 H 3.153518 2.127063 2.479426 3.480467 4.289034 16 H 4.791082 3.480481 4.289107 2.127062 2.479422 11 12 13 14 15 11 C 0.000000 12 H 1.081476 0.000000 13 C 3.009902 2.809849 0.000000 14 H 2.809775 2.234526 1.081455 0.000000 15 H 4.089472 3.847778 1.080143 1.804469 0.000000 16 H 1.080142 1.804481 4.089429 3.847635 5.168585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.386029 -0.663132 -0.164423 2 1 0 -1.625147 -1.255547 -0.657499 3 1 0 -3.143093 -1.261986 0.322060 4 6 0 -2.384247 0.664315 -0.161189 5 1 0 -3.139683 1.262817 0.328262 6 1 0 -1.622000 1.257137 -0.651680 7 6 0 1.600211 0.733345 -0.391323 8 1 0 2.164757 1.183199 -1.213919 9 6 0 1.604064 -0.735002 -0.387048 10 1 0 2.182089 -1.186598 -1.199267 11 6 0 0.977670 -1.504818 0.506387 12 1 0 0.390757 -1.116207 1.327426 13 6 0 0.982664 1.505081 0.506606 14 1 0 0.409605 1.118213 1.338161 15 1 0 1.008142 2.584407 0.473212 16 1 0 1.008579 -2.584175 0.479181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1594891 1.8264486 1.3986467 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9463682137 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000275 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713082798887E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0034 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 0.000091597 0.000090573 -0.000133810 2 1 -0.000007472 -0.000018476 0.000209658 3 1 -0.000042885 -0.000027341 0.000030386 4 6 0.000070237 -0.000082251 -0.000162862 5 1 -0.000043782 0.000025378 0.000027850 6 1 0.000007206 0.000010167 0.000235332 7 6 0.000012308 -0.000009654 0.000057123 8 1 0.000036236 0.000030716 -0.000021388 9 6 0.000024127 0.000007526 0.000067412 10 1 0.000044044 -0.000030246 -0.000013466 11 6 -0.000042686 0.000040376 -0.000079289 12 1 -0.000005673 -0.000016831 -0.000042772 13 6 -0.000016558 -0.000039162 -0.000058697 14 1 0.000001211 0.000020020 -0.000037955 15 1 -0.000070600 0.000019206 -0.000042857 16 1 -0.000057310 -0.000020000 -0.000034666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235332 RMS 0.000068458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080824 RMS 0.000036150 Search for a local minimum. Step number 5 out of a maximum of 86 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 1 2 3 4 5 DE= -7.86D-06 DEPred=-5.50D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 7.4228D-01 2.5037D-01 Trust test= 1.43D+00 RLast= 8.35D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00110 0.00807 0.01336 0.01479 0.01509 Eigenvalues --- 0.01762 0.02126 0.02177 0.02236 0.02556 Eigenvalues --- 0.03008 0.03243 0.03778 0.05293 0.05891 Eigenvalues --- 0.08145 0.10278 0.12115 0.13111 0.14934 Eigenvalues --- 0.15086 0.16000 0.16000 0.16015 0.16024 Eigenvalues --- 0.16150 0.18895 0.21101 0.34063 0.34295 Eigenvalues --- 0.34335 0.34927 0.35299 0.35362 0.35631 Eigenvalues --- 0.35867 0.35968 0.35973 0.36656 0.56529 Eigenvalues --- 0.57309 0.59596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.29208665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50910 -0.62349 -0.00983 0.70168 -0.57746 Iteration 1 RMS(Cart)= 0.00646700 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04669 -0.00007 -0.00070 0.00007 -0.00064 2.04605 R2 2.04269 0.00006 0.00011 0.00014 0.00025 2.04294 R3 2.50852 -0.00006 0.00007 -0.00019 -0.00012 2.50840 R4 5.40852 -0.00001 0.01503 -0.00058 0.01445 5.42297 R5 5.35270 -0.00008 0.00327 -0.00442 -0.00115 5.35155 R6 2.04270 0.00006 0.00011 0.00013 0.00025 2.04294 R7 2.04670 -0.00007 -0.00071 0.00007 -0.00064 2.04607 R8 5.40719 -0.00002 0.01491 -0.00062 0.01429 5.42148 R9 5.38031 -0.00007 0.00441 -0.00365 0.00077 5.38107 R10 2.06815 0.00005 0.00010 0.00012 0.00022 2.06836 R11 2.77480 0.00003 -0.00025 0.00034 0.00009 2.77488 R12 2.52349 0.00001 -0.00009 0.00008 -0.00001 2.52348 R13 2.06815 0.00005 0.00010 0.00012 0.00022 2.06837 R14 2.52348 0.00001 -0.00009 0.00008 -0.00001 2.52347 R15 2.04369 -0.00001 -0.00009 -0.00002 -0.00011 2.04358 R16 2.04117 0.00002 0.00003 0.00005 0.00008 2.04125 R17 2.04365 -0.00001 -0.00010 -0.00001 -0.00011 2.04355 R18 2.04118 0.00002 0.00003 0.00005 0.00008 2.04126 A1 1.97566 -0.00001 -0.00039 -0.00009 -0.00047 1.97518 A2 2.14975 0.00002 0.00065 0.00034 0.00099 2.15073 A3 2.15778 -0.00002 -0.00026 -0.00026 -0.00051 2.15727 A4 2.09601 0.00003 0.00150 0.00065 0.00214 2.09814 A5 1.72546 0.00004 0.00237 0.00054 0.00292 1.72838 A6 2.15777 -0.00002 -0.00025 -0.00026 -0.00051 2.15726 A7 2.14980 0.00002 0.00063 0.00035 0.00097 2.15077 A8 1.97561 0.00000 -0.00038 -0.00008 -0.00046 1.97516 A9 2.09989 0.00005 0.00176 0.00083 0.00257 2.10247 A10 1.73045 0.00005 0.00264 0.00074 0.00338 1.73383 A11 1.99531 0.00002 -0.00029 0.00018 -0.00011 1.99520 A12 2.10182 0.00000 -0.00010 -0.00014 -0.00024 2.10158 A13 2.18605 -0.00002 0.00039 -0.00004 0.00034 2.18640 A14 1.99529 0.00002 -0.00029 0.00019 -0.00010 1.99518 A15 2.18608 -0.00002 0.00039 -0.00005 0.00034 2.18642 A16 2.10181 0.00000 -0.00009 -0.00014 -0.00023 2.10158 A17 1.67529 0.00007 0.00530 0.00190 0.00719 1.68248 A18 1.67379 -0.00004 -0.00016 -0.00054 -0.00070 1.67309 A19 2.15959 0.00001 0.00019 -0.00005 0.00014 2.15972 A20 2.14812 0.00001 -0.00010 0.00006 -0.00003 2.14809 A21 1.97547 -0.00002 -0.00009 -0.00002 -0.00011 1.97537 A22 1.66965 0.00006 0.00503 0.00168 0.00670 1.67635 A23 1.66649 -0.00005 -0.00042 -0.00075 -0.00116 1.66532 A24 2.15958 0.00001 0.00019 -0.00004 0.00015 2.15973 A25 2.14812 0.00001 -0.00009 0.00005 -0.00003 2.14809 A26 1.97548 -0.00002 -0.00010 -0.00002 -0.00012 1.97536 D1 -1.83564 -0.00002 -0.00201 -0.00107 -0.00308 -1.83871 D2 -1.73633 -0.00001 -0.00143 -0.00082 -0.00225 -1.73858 D3 1.30612 -0.00004 -0.00224 -0.00101 -0.00325 1.30287 D4 1.40543 -0.00003 -0.00166 -0.00075 -0.00242 1.40301 D5 3.14147 0.00003 0.00015 -0.00002 0.00013 -3.14158 D6 0.00041 -0.00001 -0.00013 -0.00007 -0.00019 0.00022 D7 0.00006 0.00000 -0.00011 0.00005 -0.00006 0.00000 D8 -3.14100 -0.00004 -0.00039 0.00001 -0.00038 -3.14138 D9 -1.88570 0.00003 0.00273 0.00095 0.00368 -1.88201 D10 2.22923 0.00001 0.00180 0.00062 0.00243 2.23166 D11 -1.30853 0.00004 0.00222 0.00095 0.00316 -1.30537 D12 -1.40899 0.00003 0.00159 0.00066 0.00225 -1.40674 D13 1.83355 0.00001 0.00197 0.00090 0.00287 1.83641 D14 1.73308 0.00000 0.00134 0.00062 0.00196 1.73504 D15 1.88298 -0.00003 -0.00276 -0.00097 -0.00373 1.87925 D16 -2.23442 -0.00002 -0.00199 -0.00074 -0.00274 -2.23716 D17 0.01359 0.00001 0.00052 0.00042 0.00094 0.01453 D18 -3.13062 0.00004 0.00082 0.00067 0.00149 -3.12913 D19 -3.12457 -0.00002 0.00028 0.00016 0.00044 -3.12414 D20 0.01441 0.00001 0.00057 0.00041 0.00098 0.01539 D21 1.74762 0.00001 0.00306 0.00078 0.00384 1.75147 D22 3.13949 0.00002 0.00075 0.00006 0.00081 3.14030 D23 -0.00333 0.00003 0.00016 0.00053 0.00069 -0.00263 D24 -1.39760 0.00005 0.00332 0.00106 0.00438 -1.39322 D25 -0.00573 0.00006 0.00101 0.00034 0.00135 -0.00439 D26 3.13464 0.00006 0.00042 0.00081 0.00123 3.13587 D27 1.38395 -0.00005 -0.00383 -0.00140 -0.00523 1.37872 D28 0.00559 -0.00006 -0.00096 -0.00034 -0.00130 0.00429 D29 -3.13556 -0.00006 -0.00042 -0.00074 -0.00116 -3.13672 D30 -1.76040 -0.00002 -0.00352 -0.00113 -0.00465 -1.76506 D31 -3.13877 -0.00002 -0.00065 -0.00007 -0.00072 -3.13949 D32 0.00327 -0.00002 -0.00011 -0.00047 -0.00058 0.00268 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021658 0.001800 NO RMS Displacement 0.006470 0.001200 NO Predicted change in Energy=-1.315417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381934 -0.667780 -0.423425 2 1 0 -1.570462 -1.259210 -0.828412 3 1 0 -3.187664 -1.267932 -0.024248 4 6 0 -2.383070 0.659603 -0.419559 5 1 0 -3.189833 1.256030 -0.016892 6 1 0 -1.572717 1.254812 -0.821262 7 6 0 1.616658 0.736642 -0.204332 8 1 0 2.271631 1.187864 -0.956267 9 6 0 1.623142 -0.731742 -0.199679 10 1 0 2.292940 -1.181821 -0.939139 11 6 0 0.898304 -1.503506 0.614070 12 1 0 0.219263 -1.116869 1.361653 13 6 0 0.897565 1.507185 0.615654 14 1 0 0.233497 1.119390 1.375951 15 1 0 0.923858 2.586599 0.584432 16 1 0 0.933993 -2.582825 0.589639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082723 0.000000 3 H 1.081076 1.806128 0.000000 4 C 1.327389 2.123520 2.125802 0.000000 5 H 2.125798 3.099574 2.523973 1.081079 0.000000 6 H 2.123550 2.514033 3.099600 1.082733 1.806122 7 C 4.243717 3.811907 5.208863 4.006255 4.838104 8 H 5.038155 4.556995 6.058341 4.715227 5.542082 9 C 4.011831 3.297368 4.843773 4.246637 5.210507 10 H 4.731242 3.865764 5.557110 5.052314 6.070788 11 C 3.540451 2.869711 4.142231 4.063846 4.972526 12 H 3.186598 2.831918 3.681126 3.619489 4.376410 13 C 4.070045 3.978621 4.979944 3.542968 4.143672 14 H 3.643104 3.710959 4.400478 3.206506 3.698361 15 H 4.747107 4.796667 5.668555 3.956904 4.365142 16 H 3.960943 3.167826 4.369652 4.747076 5.666624 6 7 8 9 10 6 H 0.000000 7 C 3.289562 0.000000 8 H 3.847301 1.094531 0.000000 9 C 3.813959 1.468406 2.162834 0.000000 10 H 4.571038 2.162822 2.369843 1.094533 0.000000 11 C 3.971705 2.490799 3.405211 1.335365 2.112097 12 H 3.687977 2.800094 3.859632 2.134703 3.098064 13 C 2.868922 1.335369 2.112099 2.490788 3.405174 14 H 2.847542 2.134695 3.098051 2.800074 3.859601 15 H 3.159513 2.127078 2.479256 3.480692 4.289131 16 H 4.796008 3.480702 4.289196 2.127077 2.479257 11 12 13 14 15 11 C 0.000000 12 H 1.081418 0.000000 13 C 3.010691 2.811097 0.000000 14 H 2.811051 2.236349 1.081398 0.000000 15 H 4.090292 3.849182 1.080186 1.804384 0.000000 16 H 1.080185 1.804403 4.090255 3.849074 5.169437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.393935 -0.663011 -0.164574 2 1 0 -1.633374 -1.256196 -0.656477 3 1 0 -3.151827 -1.261419 0.321465 4 6 0 -2.391969 0.664372 -0.161212 5 1 0 -3.148097 1.262543 0.327863 6 1 0 -1.629772 1.257827 -0.650269 7 6 0 1.607194 0.733269 -0.389302 8 1 0 2.175974 1.182975 -1.209212 9 6 0 1.611202 -0.735124 -0.384724 10 1 0 2.194283 -1.186745 -1.193461 11 6 0 0.979171 -1.505213 0.504488 12 1 0 0.387674 -1.117013 1.322349 13 6 0 0.984663 1.505473 0.504770 14 1 0 0.407896 1.119215 1.333966 15 1 0 1.009515 2.584824 0.470341 16 1 0 1.009773 -2.584609 0.476756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1631397 1.8156665 1.3916165 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8632655967 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000220 0.000029 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713058008768E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0034 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 -0.000049950 0.000032345 -0.000038642 2 1 0.000130038 -0.000045816 0.000136588 3 1 -0.000027221 -0.000015738 0.000009424 4 6 -0.000064194 -0.000027180 -0.000058783 5 1 -0.000026954 0.000015159 0.000010027 6 1 0.000140139 0.000039163 0.000155104 7 6 0.000025904 -0.000018502 0.000020632 8 1 0.000004227 0.000001721 0.000004026 9 6 0.000043180 0.000017843 0.000033678 10 1 0.000012733 -0.000001573 0.000012165 11 6 -0.000028664 0.000048707 -0.000079113 12 1 -0.000035720 0.000003144 -0.000044426 13 6 -0.000004816 -0.000048373 -0.000060582 14 1 -0.000026940 -0.000000645 -0.000039937 15 1 -0.000051057 0.000000665 -0.000033304 16 1 -0.000040706 -0.000000920 -0.000026858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155104 RMS 0.000052171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088152 RMS 0.000030546 Search for a local minimum. Step number 6 out of a maximum of 86 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 1 2 3 4 5 6 DE= -2.48D-06 DEPred=-1.32D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 7.4228D-01 8.1804D-02 Trust test= 1.88D+00 RLast= 2.73D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00760 0.00809 0.01337 0.01484 Eigenvalues --- 0.01550 0.02124 0.02176 0.02235 0.02547 Eigenvalues --- 0.02738 0.03012 0.03674 0.05386 0.05862 Eigenvalues --- 0.07755 0.10288 0.12123 0.13441 0.14941 Eigenvalues --- 0.15019 0.16000 0.16000 0.16008 0.16032 Eigenvalues --- 0.16150 0.18894 0.21115 0.34295 0.34344 Eigenvalues --- 0.34507 0.35294 0.35365 0.35374 0.35867 Eigenvalues --- 0.35889 0.35973 0.36047 0.39263 0.56541 Eigenvalues --- 0.57467 0.59680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.87602867D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.78292 -1.76642 -0.20391 0.21359 -0.02618 Iteration 1 RMS(Cart)= 0.01116829 RMS(Int)= 0.00003607 Iteration 2 RMS(Cart)= 0.00004199 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04605 0.00006 -0.00095 0.00009 -0.00086 2.04519 R2 2.04294 0.00003 0.00048 0.00005 0.00053 2.04347 R3 2.50840 0.00001 -0.00020 0.00013 -0.00008 2.50832 R4 5.42297 -0.00002 0.01896 -0.00192 0.01704 5.44001 R5 5.35155 -0.00009 -0.00458 -0.00805 -0.01263 5.33892 R6 2.04294 0.00003 0.00047 0.00006 0.00053 2.04347 R7 2.04607 0.00006 -0.00094 0.00009 -0.00085 2.04522 R8 5.42148 -0.00003 0.01870 -0.00208 0.01661 5.43809 R9 5.38107 -0.00008 -0.00146 -0.00655 -0.00801 5.37306 R10 2.06836 0.00000 0.00042 -0.00015 0.00027 2.06863 R11 2.77488 -0.00005 0.00010 -0.00037 -0.00027 2.77461 R12 2.52348 -0.00002 0.00000 -0.00015 -0.00015 2.52333 R13 2.06837 0.00000 0.00041 -0.00015 0.00027 2.06863 R14 2.52347 -0.00001 0.00000 -0.00015 -0.00015 2.52333 R15 2.04358 0.00001 -0.00018 0.00001 -0.00016 2.04342 R16 2.04125 0.00000 0.00015 -0.00005 0.00011 2.04136 R17 2.04355 0.00001 -0.00017 0.00001 -0.00016 2.04338 R18 2.04126 0.00000 0.00015 -0.00004 0.00010 2.04136 A1 1.97518 0.00001 -0.00078 -0.00010 -0.00087 1.97431 A2 2.15073 -0.00002 0.00169 0.00010 0.00176 2.15249 A3 2.15727 0.00001 -0.00090 0.00000 -0.00089 2.15638 A4 2.09814 0.00003 0.00327 0.00115 0.00439 2.10254 A5 1.72838 0.00003 0.00428 0.00085 0.00514 1.73352 A6 2.15726 0.00001 -0.00091 0.00001 -0.00089 2.15637 A7 2.15077 -0.00002 0.00166 0.00010 0.00173 2.15250 A8 1.97516 0.00001 -0.00075 -0.00011 -0.00084 1.97431 A9 2.10247 0.00005 0.00398 0.00147 0.00542 2.10789 A10 1.73383 0.00004 0.00503 0.00122 0.00625 1.74009 A11 1.99520 0.00001 -0.00011 0.00008 -0.00003 1.99518 A12 2.10158 0.00001 -0.00035 0.00017 -0.00018 2.10140 A13 2.18640 -0.00002 0.00047 -0.00024 0.00021 2.18660 A14 1.99518 0.00001 -0.00011 0.00008 -0.00002 1.99516 A15 2.18642 -0.00002 0.00046 -0.00025 0.00019 2.18661 A16 2.10158 0.00001 -0.00034 0.00017 -0.00017 2.10141 A17 1.68248 0.00007 0.01087 0.00330 0.01415 1.69663 A18 1.67309 -0.00004 -0.00138 -0.00048 -0.00186 1.67123 A19 2.15972 0.00001 0.00021 -0.00005 0.00017 2.15989 A20 2.14809 -0.00001 -0.00004 0.00004 0.00000 2.14809 A21 1.97537 0.00000 -0.00017 0.00001 -0.00016 1.97520 A22 1.67635 0.00007 0.01008 0.00293 0.01298 1.68934 A23 1.66532 -0.00005 -0.00213 -0.00082 -0.00294 1.66238 A24 2.15973 0.00001 0.00023 -0.00005 0.00018 2.15991 A25 2.14809 0.00000 -0.00004 0.00004 0.00000 2.14809 A26 1.97536 0.00000 -0.00019 0.00001 -0.00018 1.97518 D1 -1.83871 -0.00002 -0.00450 -0.00196 -0.00646 -1.84517 D2 -1.73858 -0.00002 -0.00314 -0.00179 -0.00495 -1.74353 D3 1.30287 -0.00004 -0.00520 -0.00155 -0.00674 1.29613 D4 1.40301 -0.00005 -0.00383 -0.00138 -0.00524 1.39777 D5 -3.14158 0.00002 0.00063 -0.00043 0.00020 -3.14138 D6 0.00022 -0.00001 -0.00029 0.00004 -0.00025 -0.00003 D7 0.00000 0.00000 -0.00014 0.00003 -0.00011 -0.00011 D8 -3.14138 -0.00003 -0.00105 0.00049 -0.00057 3.14124 D9 -1.88201 -0.00001 0.00582 0.00088 0.00672 -1.87529 D10 2.23166 -0.00001 0.00395 0.00027 0.00423 2.23589 D11 -1.30537 0.00004 0.00502 0.00127 0.00628 -1.29909 D12 -1.40674 0.00004 0.00352 0.00101 0.00456 -1.40218 D13 1.83641 0.00001 0.00419 0.00170 0.00587 1.84228 D14 1.73504 0.00002 0.00269 0.00144 0.00414 1.73919 D15 1.87925 0.00001 -0.00589 -0.00102 -0.00692 1.87233 D16 -2.23716 0.00001 -0.00444 -0.00059 -0.00505 -2.24221 D17 0.01453 0.00001 0.00151 0.00078 0.00229 0.01682 D18 -3.12913 0.00003 0.00240 0.00110 0.00350 -3.12563 D19 -3.12414 -0.00001 0.00070 0.00052 0.00122 -3.12292 D20 0.01539 0.00001 0.00159 0.00084 0.00243 0.01782 D21 1.75147 0.00001 0.00567 0.00141 0.00709 1.75855 D22 3.14030 0.00002 0.00109 0.00058 0.00167 -3.14122 D23 -0.00263 0.00002 0.00139 0.00040 0.00179 -0.00084 D24 -1.39322 0.00003 0.00652 0.00168 0.00822 -1.38500 D25 -0.00439 0.00004 0.00194 0.00086 0.00280 -0.00159 D26 3.13587 0.00004 0.00224 0.00067 0.00292 3.13879 D27 1.37872 -0.00003 -0.00790 -0.00240 -0.01032 1.36840 D28 0.00429 -0.00004 -0.00186 -0.00084 -0.00270 0.00160 D29 -3.13672 -0.00004 -0.00213 -0.00071 -0.00284 -3.13957 D30 -1.76506 -0.00001 -0.00696 -0.00206 -0.00904 -1.77409 D31 -3.13949 -0.00001 -0.00092 -0.00050 -0.00141 -3.14090 D32 0.00268 -0.00001 -0.00119 -0.00038 -0.00156 0.00112 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.039706 0.001800 NO RMS Displacement 0.011165 0.001200 NO Predicted change in Energy=-2.666344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393467 -0.667896 -0.421076 2 1 0 -1.582816 -1.260654 -0.824549 3 1 0 -3.200440 -1.267425 -0.022709 4 6 0 -2.394347 0.659445 -0.416624 5 1 0 -3.202165 1.255201 -0.014332 6 1 0 -1.584468 1.255987 -0.816082 7 6 0 1.628894 0.736609 -0.201542 8 1 0 2.290191 1.187786 -0.948158 9 6 0 1.635909 -0.731627 -0.196176 10 1 0 2.313952 -1.181797 -0.928239 11 6 0 0.901769 -1.503497 0.608961 12 1 0 0.215359 -1.117185 1.349830 13 6 0 0.901796 1.507406 0.610983 14 1 0 0.232432 1.120111 1.366754 15 1 0 0.926140 2.586857 0.577613 16 1 0 0.936432 -2.582883 0.583529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082270 0.000000 3 H 1.081359 1.805464 0.000000 4 C 1.327348 2.124091 2.125507 0.000000 5 H 2.125497 3.099721 2.522641 1.081358 0.000000 6 H 2.124107 2.516655 3.099744 1.082281 1.805477 7 C 4.266171 3.833051 5.231692 4.029725 4.862419 8 H 5.065375 4.583702 6.085356 4.744110 5.571585 9 C 4.036150 3.321883 4.869028 4.269267 5.233308 10 H 4.762468 3.898945 5.588903 5.081338 6.099322 11 C 3.552152 2.878730 4.157265 4.073638 4.984094 12 H 3.184955 2.825232 3.684306 3.617642 4.378199 13 C 4.081156 3.987004 4.992954 3.555217 4.158981 14 H 3.645360 3.710118 4.406308 3.208211 3.704336 15 H 4.755059 4.802526 5.678428 3.965988 4.377969 16 H 3.970470 3.174521 4.383111 4.754690 5.675942 6 7 8 9 10 6 H 0.000000 7 C 3.312569 0.000000 8 H 3.877510 1.094674 0.000000 9 C 3.834804 1.468262 2.162802 0.000000 10 H 4.599244 2.162793 2.369786 1.094674 0.000000 11 C 3.978301 2.490723 3.405194 1.335287 2.112046 12 H 3.682729 2.800247 3.859867 2.134655 3.098042 13 C 2.877714 1.335289 2.112042 2.490722 3.405172 14 H 2.843302 2.134651 3.098027 2.800256 3.859857 15 H 3.164926 2.127055 2.479115 3.480641 4.289098 16 H 4.801121 3.480641 4.289135 2.127053 2.479122 11 12 13 14 15 11 C 0.000000 12 H 1.081334 0.000000 13 C 3.010904 2.811684 0.000000 14 H 2.811687 2.237425 1.081312 0.000000 15 H 4.090547 3.849864 1.080241 1.804250 0.000000 16 H 1.080241 1.804282 4.090527 3.849834 5.169753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.406043 -0.662758 -0.165179 2 1 0 -1.645367 -1.257428 -0.654104 3 1 0 -3.166194 -1.260382 0.318921 4 6 0 -2.403565 0.664582 -0.161382 5 1 0 -3.161547 1.262244 0.326059 6 1 0 -1.640650 1.259212 -0.646881 7 6 0 1.619359 0.732931 -0.385198 8 1 0 2.196502 1.182418 -1.199556 9 6 0 1.623743 -0.735315 -0.379826 10 1 0 2.217167 -1.187206 -1.181046 11 6 0 0.979862 -1.505316 0.500804 12 1 0 0.378940 -1.117261 1.311722 13 6 0 0.986615 1.505581 0.501167 14 1 0 0.402588 1.119997 1.325468 15 1 0 1.009518 2.584965 0.464759 16 1 0 1.009220 -2.584783 0.472341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1727933 1.7993482 1.3808643 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7465274480 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000559 0.000077 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713012437717E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0034 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 -0.000273799 -0.000008336 0.000113991 2 1 0.000316232 -0.000047157 0.000029846 3 1 0.000023465 0.000025858 -0.000036838 4 6 -0.000279155 0.000008053 0.000102253 5 1 0.000026007 -0.000024012 -0.000030933 6 1 0.000320751 0.000043177 0.000039694 7 6 0.000101952 0.000053308 -0.000090845 8 1 -0.000040090 -0.000024900 0.000027420 9 6 0.000125153 -0.000054170 -0.000070324 10 1 -0.000028345 0.000024349 0.000038236 11 6 -0.000069447 -0.000042887 -0.000033897 12 1 -0.000090792 0.000028828 -0.000041991 13 6 -0.000049986 0.000044609 -0.000013316 14 1 -0.000080805 -0.000027323 -0.000037387 15 1 -0.000003386 -0.000018987 -0.000000202 16 1 0.000002244 0.000019590 0.000004292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320751 RMS 0.000099409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244183 RMS 0.000053256 Search for a local minimum. Step number 7 out of a maximum of 86 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 1 2 3 4 5 6 7 DE= -4.56D-06 DEPred=-2.67D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 7.4228D-01 1.3609D-01 Trust test= 1.71D+00 RLast= 4.54D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00275 0.00803 0.01339 0.01482 Eigenvalues --- 0.01549 0.02125 0.02176 0.02235 0.02543 Eigenvalues --- 0.02922 0.03023 0.03874 0.05524 0.05815 Eigenvalues --- 0.07500 0.10306 0.12143 0.13691 0.14950 Eigenvalues --- 0.15001 0.16000 0.16000 0.16009 0.16037 Eigenvalues --- 0.16154 0.18953 0.21139 0.34295 0.34362 Eigenvalues --- 0.34562 0.35324 0.35374 0.35867 0.35876 Eigenvalues --- 0.35973 0.36013 0.36508 0.44211 0.56557 Eigenvalues --- 0.57793 0.60287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.64287822D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53308 -1.46318 -0.47478 0.35964 0.04524 Iteration 1 RMS(Cart)= 0.01346454 RMS(Int)= 0.00006914 Iteration 2 RMS(Cart)= 0.00009677 RMS(Int)= 0.00001759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04519 0.00024 -0.00065 0.00015 -0.00051 2.04469 R2 2.04347 -0.00005 0.00080 -0.00019 0.00061 2.04408 R3 2.50832 0.00003 -0.00016 0.00002 -0.00016 2.50817 R4 5.44001 -0.00002 0.00444 -0.00241 0.00203 5.44204 R5 5.33892 -0.00010 -0.02602 -0.01255 -0.03857 5.30035 R6 2.04347 -0.00004 0.00079 -0.00019 0.00060 2.04407 R7 2.04522 0.00024 -0.00064 0.00015 -0.00050 2.04472 R8 5.43809 -0.00003 0.00388 -0.00269 0.00119 5.43928 R9 5.37306 -0.00009 -0.02014 -0.01028 -0.03041 5.34265 R10 2.06863 -0.00005 0.00040 -0.00019 0.00021 2.06884 R11 2.77461 0.00002 -0.00030 0.00027 -0.00002 2.77459 R12 2.52333 0.00007 -0.00013 0.00017 0.00004 2.52337 R13 2.06863 -0.00005 0.00039 -0.00019 0.00020 2.06884 R14 2.52333 0.00007 -0.00013 0.00016 0.00004 2.52337 R15 2.04342 0.00006 -0.00016 0.00011 -0.00004 2.04338 R16 2.04136 -0.00002 0.00015 -0.00006 0.00009 2.04145 R17 2.04338 0.00006 -0.00016 0.00011 -0.00006 2.04333 R18 2.04136 -0.00002 0.00015 -0.00006 0.00010 2.04146 A1 1.97431 0.00003 -0.00102 0.00007 -0.00092 1.97339 A2 2.15249 -0.00006 0.00220 -0.00029 0.00186 2.15435 A3 2.15638 0.00003 -0.00119 0.00022 -0.00093 2.15545 A4 2.10254 0.00005 0.00485 0.00167 0.00650 2.10903 A5 1.73352 0.00003 0.00478 0.00120 0.00599 1.73951 A6 2.15637 0.00003 -0.00120 0.00023 -0.00095 2.15542 A7 2.15250 -0.00006 0.00217 -0.00028 0.00183 2.15434 A8 1.97431 0.00003 -0.00097 0.00005 -0.00089 1.97343 A9 2.10789 0.00007 0.00615 0.00217 0.00829 2.11618 A10 1.74009 0.00005 0.00620 0.00176 0.00795 1.74804 A11 1.99518 0.00001 0.00022 0.00003 0.00026 1.99543 A12 2.10140 0.00002 -0.00015 0.00011 -0.00002 2.10138 A13 2.18660 -0.00003 -0.00006 -0.00014 -0.00023 2.18637 A14 1.99516 0.00001 0.00023 0.00004 0.00027 1.99544 A15 2.18661 -0.00002 -0.00008 -0.00015 -0.00026 2.18635 A16 2.10141 0.00001 -0.00014 0.00012 -0.00001 2.10140 A17 1.69663 0.00005 0.01501 0.00454 0.01953 1.71616 A18 1.67123 -0.00001 -0.00298 0.00000 -0.00300 1.66823 A19 2.15989 0.00001 0.00010 -0.00004 0.00007 2.15996 A20 2.14809 -0.00003 0.00008 0.00010 0.00019 2.14828 A21 1.97520 0.00002 -0.00018 -0.00006 -0.00026 1.97495 A22 1.68934 0.00005 0.01352 0.00398 0.01748 1.70682 A23 1.66238 -0.00001 -0.00436 -0.00050 -0.00486 1.65752 A24 2.15991 0.00001 0.00012 -0.00003 0.00008 2.15999 A25 2.14809 -0.00002 0.00008 0.00009 0.00020 2.14829 A26 1.97518 0.00002 -0.00020 -0.00005 -0.00027 1.97491 D1 -1.84517 -0.00001 -0.00808 -0.00101 -0.00907 -1.85424 D2 -1.74353 -0.00003 -0.00626 -0.00093 -0.00721 -1.75075 D3 1.29613 -0.00002 -0.00781 -0.00151 -0.00931 1.28682 D4 1.39777 -0.00004 -0.00600 -0.00142 -0.00745 1.39032 D5 -3.14138 0.00000 -0.00043 0.00058 0.00015 -3.14123 D6 -0.00003 0.00000 -0.00025 0.00013 -0.00012 -0.00016 D7 -0.00011 0.00000 -0.00014 0.00003 -0.00011 -0.00022 D8 3.14124 -0.00001 0.00004 -0.00042 -0.00038 3.14085 D9 -1.87529 -0.00007 0.00745 0.00079 0.00828 -1.86701 D10 2.23589 -0.00005 0.00483 -0.00026 0.00460 2.24048 D11 -1.29909 0.00001 0.00713 0.00101 0.00813 -1.29095 D12 -1.40218 0.00003 0.00503 0.00075 0.00579 -1.39639 D13 1.84228 0.00001 0.00729 0.00060 0.00789 1.85017 D14 1.73919 0.00003 0.00519 0.00035 0.00555 1.74473 D15 1.87233 0.00006 -0.00769 -0.00108 -0.00879 1.86354 D16 -2.24221 0.00004 -0.00584 -0.00033 -0.00622 -2.24842 D17 0.01682 0.00001 0.00289 0.00125 0.00414 0.02096 D18 -3.12563 0.00002 0.00454 0.00176 0.00630 -3.11933 D19 -3.12292 0.00000 0.00146 0.00083 0.00229 -3.12063 D20 0.01782 0.00001 0.00311 0.00133 0.00444 0.02226 D21 1.75855 0.00001 0.00689 0.00225 0.00914 1.76770 D22 -3.14122 0.00000 0.00164 0.00021 0.00185 -3.13937 D23 -0.00084 0.00000 0.00290 0.00010 0.00299 0.00215 D24 -1.38500 0.00002 0.00840 0.00269 0.01110 -1.37390 D25 -0.00159 0.00000 0.00315 0.00066 0.00381 0.00222 D26 3.13879 0.00000 0.00441 0.00055 0.00495 -3.13944 D27 1.36840 -0.00002 -0.01108 -0.00383 -0.01493 1.35348 D28 0.00160 -0.00001 -0.00302 -0.00067 -0.00369 -0.00209 D29 -3.13957 0.00000 -0.00430 -0.00067 -0.00497 3.13865 D30 -1.77409 -0.00001 -0.00934 -0.00330 -0.01265 -1.78674 D31 -3.14090 0.00000 -0.00128 -0.00014 -0.00141 3.14087 D32 0.00112 0.00001 -0.00256 -0.00014 -0.00270 -0.00157 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.049766 0.001800 NO RMS Displacement 0.013431 0.001200 NO Predicted change in Energy=-2.560345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403209 -0.668109 -0.416050 2 1 0 -1.592665 -1.262336 -0.816848 3 1 0 -3.212357 -1.267035 -0.020321 4 6 0 -2.403582 0.659145 -0.410339 5 1 0 -3.213164 1.254161 -0.009645 6 1 0 -1.593294 1.257255 -0.805890 7 6 0 1.642536 0.736654 -0.198710 8 1 0 2.312109 1.187953 -0.938005 9 6 0 1.650511 -0.731558 -0.191976 10 1 0 2.340287 -1.182173 -0.912881 11 6 0 0.902500 -1.503023 0.600719 12 1 0 0.205142 -1.116388 1.331087 13 6 0 0.903914 1.507388 0.603448 14 1 0 0.227321 1.120142 1.352735 15 1 0 0.924322 2.586865 0.566790 16 1 0 0.934799 -2.582503 0.574071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082001 0.000000 3 H 1.081681 1.804959 0.000000 4 C 1.327266 2.124835 2.125182 0.000000 5 H 2.125162 3.100056 2.521218 1.081676 0.000000 6 H 2.124844 2.519615 3.100084 1.082018 1.804992 7 C 4.288199 3.852867 5.255148 4.052390 4.886858 8 H 5.094274 4.611492 6.114641 4.774496 5.603113 9 C 4.060404 3.345203 4.895272 4.291551 5.256583 10 H 4.797067 3.934941 5.624563 5.113442 6.131262 11 C 3.557894 2.879804 4.168144 4.077669 4.991322 12 H 3.171267 2.804823 3.678083 3.604236 4.370570 13 C 4.087692 3.990178 5.003019 3.561855 4.170173 14 H 3.639523 3.700762 4.406277 3.200406 3.702834 15 H 4.757445 4.802710 5.684131 3.968101 4.384879 16 H 3.973354 3.172629 4.391203 4.756273 5.680344 6 7 8 9 10 6 H 0.000000 7 C 3.333210 0.000000 8 H 3.908251 1.094786 0.000000 9 C 3.854159 1.468250 2.163052 0.000000 10 H 4.629828 2.163052 2.370427 1.094782 0.000000 11 C 3.978274 2.490562 3.405294 1.335308 2.112146 12 H 3.665408 2.800026 3.859802 2.134691 3.098154 13 C 2.878341 1.335309 2.112138 2.490580 3.405313 14 H 2.827207 2.134685 3.098134 2.800071 3.859831 15 H 3.160775 2.127229 2.479378 3.480662 4.289525 16 H 4.799925 3.480645 4.289487 2.127221 2.479384 11 12 13 14 15 11 C 0.000000 12 H 1.081310 0.000000 13 C 3.010413 2.811039 0.000000 14 H 2.811119 2.236745 1.081282 0.000000 15 H 4.090087 3.849084 1.080292 1.804106 0.000000 16 H 1.080291 1.804152 4.090113 3.849211 5.169384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.416210 -0.662281 -0.166582 2 1 0 -1.654033 -1.258724 -0.650386 3 1 0 -3.180462 -1.258993 0.312885 4 6 0 -2.412723 0.664972 -0.161810 5 1 0 -3.173954 1.262201 0.321789 6 1 0 -1.647321 1.260865 -0.641219 7 6 0 1.633276 0.732405 -0.379101 8 1 0 2.222057 1.181686 -1.185351 9 6 0 1.638317 -0.735820 -0.372202 10 1 0 2.246920 -1.188492 -1.161657 11 6 0 0.976396 -1.505046 0.495668 12 1 0 0.361098 -1.116330 1.295380 13 6 0 0.985474 1.505353 0.496086 14 1 0 0.390925 1.120146 1.312969 15 1 0 1.004540 2.584759 0.456707 16 1 0 1.003051 -2.584615 0.466525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1882249 1.7858828 1.3713932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6625913708 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000073 0.001023 0.000146 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712934901364E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0034 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 -0.000455311 -0.000139354 0.000242921 2 1 0.000431780 0.000006868 -0.000053948 3 1 0.000091993 0.000073880 -0.000088638 4 6 -0.000457522 0.000134407 0.000230285 5 1 0.000096620 -0.000069126 -0.000077789 6 1 0.000434447 -0.000009801 -0.000045751 7 6 0.000095839 0.000106547 -0.000114823 8 1 -0.000084768 -0.000063896 0.000057671 9 6 0.000123651 -0.000106633 -0.000090193 10 1 -0.000067426 0.000062824 0.000073004 11 6 -0.000093846 -0.000079920 -0.000095704 12 1 -0.000120698 0.000048101 -0.000046346 13 6 -0.000077180 0.000081285 -0.000070645 14 1 -0.000110240 -0.000046971 -0.000041962 15 1 0.000096013 -0.000047310 0.000058691 16 1 0.000096648 0.000049098 0.000063227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457522 RMS 0.000157657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346313 RMS 0.000080444 Search for a local minimum. Step number 8 out of a maximum of 86 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 1 2 3 4 5 6 7 8 DE= -7.75D-06 DEPred=-2.56D-06 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 7.4228D-01 2.0796D-01 Trust test= 3.03D+00 RLast= 6.93D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00118 0.00799 0.01340 0.01481 Eigenvalues --- 0.01545 0.02125 0.02175 0.02236 0.02543 Eigenvalues --- 0.02984 0.03072 0.04026 0.05731 0.05917 Eigenvalues --- 0.07613 0.10323 0.12175 0.13941 0.14953 Eigenvalues --- 0.15009 0.16000 0.16000 0.16015 0.16068 Eigenvalues --- 0.16160 0.19337 0.21166 0.34295 0.34376 Eigenvalues --- 0.34595 0.35342 0.35379 0.35867 0.35899 Eigenvalues --- 0.35973 0.36016 0.36748 0.48384 0.56569 Eigenvalues --- 0.57830 0.60668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.12710489D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.44587 -3.32433 -0.90082 2.13409 -0.35482 Iteration 1 RMS(Cart)= 0.02298399 RMS(Int)= 0.00023039 Iteration 2 RMS(Cart)= 0.00033309 RMS(Int)= 0.00005920 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04469 0.00035 0.00006 -0.00007 0.00000 2.04468 R2 2.04408 -0.00014 0.00061 -0.00022 0.00039 2.04447 R3 2.50817 0.00010 -0.00007 -0.00006 -0.00013 2.50804 R4 5.44204 -0.00002 -0.01795 -0.00336 -0.02134 5.42070 R5 5.30035 -0.00010 -0.07618 -0.01876 -0.09491 5.20543 R6 2.04407 -0.00014 0.00061 -0.00022 0.00038 2.04446 R7 2.04472 0.00034 0.00007 -0.00006 0.00000 2.04472 R8 5.43928 -0.00003 -0.01944 -0.00380 -0.02327 5.41601 R9 5.34265 -0.00009 -0.06263 -0.01532 -0.07791 5.26474 R10 2.06884 -0.00012 -0.00008 -0.00006 -0.00014 2.06871 R11 2.77459 -0.00001 -0.00009 0.00013 0.00005 2.77464 R12 2.52337 0.00001 0.00015 -0.00023 -0.00008 2.52329 R13 2.06884 -0.00012 -0.00009 -0.00006 -0.00015 2.06869 R14 2.52337 0.00001 0.00015 -0.00024 -0.00007 2.52330 R15 2.04338 0.00009 0.00015 -0.00001 0.00015 2.04353 R16 2.04145 -0.00005 0.00001 -0.00005 -0.00004 2.04142 R17 2.04333 0.00008 0.00012 -0.00001 0.00011 2.04344 R18 2.04146 -0.00005 0.00001 -0.00005 -0.00004 2.04142 A1 1.97339 0.00005 -0.00094 0.00012 -0.00076 1.97262 A2 2.15435 -0.00012 0.00172 -0.00025 0.00134 2.15569 A3 2.15545 0.00006 -0.00078 0.00014 -0.00057 2.15487 A4 2.10903 0.00008 0.00984 0.00227 0.01203 2.12107 A5 1.73951 0.00005 0.00757 0.00170 0.00932 1.74882 A6 2.15542 0.00007 -0.00079 0.00013 -0.00059 2.15483 A7 2.15434 -0.00012 0.00172 -0.00023 0.00134 2.15568 A8 1.97343 0.00005 -0.00092 0.00010 -0.00075 1.97267 A9 2.11618 0.00009 0.01281 0.00307 0.01581 2.13200 A10 1.74804 0.00006 0.01082 0.00256 0.01336 1.76140 A11 1.99543 -0.00002 0.00062 -0.00005 0.00063 1.99607 A12 2.10138 0.00002 0.00041 -0.00005 0.00042 2.10180 A13 2.18637 0.00000 -0.00103 0.00010 -0.00105 2.18532 A14 1.99544 -0.00002 0.00065 -0.00003 0.00067 1.99611 A15 2.18635 0.00000 -0.00108 0.00007 -0.00111 2.18524 A16 2.10140 0.00002 0.00042 -0.00004 0.00043 2.10183 A17 1.71616 0.00003 0.02826 0.00623 0.03442 1.75058 A18 1.66823 0.00007 -0.00442 0.00102 -0.00346 1.66477 A19 2.15996 0.00001 -0.00009 -0.00007 -0.00011 2.15985 A20 2.14828 -0.00006 0.00045 0.00006 0.00046 2.14874 A21 1.97495 0.00005 -0.00035 0.00001 -0.00036 1.97459 A22 1.70682 0.00002 0.02486 0.00533 0.03013 1.73695 A23 1.65752 0.00006 -0.00746 0.00023 -0.00725 1.65026 A24 2.15999 0.00000 -0.00011 -0.00003 -0.00014 2.15985 A25 2.14829 -0.00005 0.00047 0.00000 0.00050 2.14879 A26 1.97491 0.00005 -0.00036 0.00003 -0.00036 1.97455 D1 -1.85424 -0.00001 -0.01256 -0.00316 -0.01565 -1.86988 D2 -1.75075 -0.00004 -0.01035 -0.00289 -0.01334 -1.76408 D3 1.28682 0.00001 -0.01328 -0.00213 -0.01533 1.27149 D4 1.39032 -0.00002 -0.01107 -0.00186 -0.01302 1.37730 D5 -3.14123 -0.00002 0.00069 -0.00104 -0.00036 -3.14159 D6 -0.00016 0.00000 0.00014 -0.00003 0.00010 -0.00005 D7 -0.00022 0.00000 -0.00010 0.00010 -0.00001 -0.00023 D8 3.14085 0.00002 -0.00065 0.00111 0.00045 3.14130 D9 -1.86701 -0.00011 0.01032 0.00171 0.01225 -1.85476 D10 2.24048 -0.00007 0.00472 0.00003 0.00474 2.24522 D11 -1.29095 -0.00001 0.01096 0.00159 0.01251 -1.27845 D12 -1.39639 0.00002 0.00786 0.00107 0.00896 -1.38743 D13 1.85017 0.00000 0.01046 0.00252 0.01292 1.86309 D14 1.74473 0.00003 0.00736 0.00199 0.00938 1.75411 D15 1.86354 0.00010 -0.01137 -0.00201 -0.01353 1.85001 D16 -2.24842 0.00007 -0.00762 -0.00090 -0.00857 -2.25700 D17 0.02096 0.00001 0.00699 0.00199 0.00897 0.02994 D18 -3.11933 0.00000 0.01043 0.00195 0.01238 -3.10695 D19 -3.12063 0.00003 0.00410 0.00206 0.00614 -3.11449 D20 0.02226 0.00002 0.00754 0.00202 0.00954 0.03181 D21 1.76770 0.00002 0.01266 0.00378 0.01647 1.78417 D22 -3.13937 -0.00001 0.00241 0.00025 0.00263 -3.13674 D23 0.00215 -0.00005 0.00446 -0.00019 0.00425 0.00640 D24 -1.37390 0.00000 0.01571 0.00371 0.01947 -1.35443 D25 0.00222 -0.00003 0.00546 0.00018 0.00562 0.00785 D26 -3.13944 -0.00007 0.00752 -0.00026 0.00725 -3.13219 D27 1.35348 -0.00001 -0.02219 -0.00547 -0.02774 1.32574 D28 -0.00209 0.00002 -0.00532 -0.00025 -0.00556 -0.00765 D29 3.13865 0.00007 -0.00774 0.00016 -0.00756 3.13109 D30 -1.78674 -0.00003 -0.01856 -0.00551 -0.02414 -1.81088 D31 3.14087 0.00001 -0.00169 -0.00029 -0.00196 3.13891 D32 -0.00157 0.00006 -0.00411 0.00012 -0.00396 -0.00553 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.081827 0.001800 NO RMS Displacement 0.022885 0.001200 NO Predicted change in Energy=-2.785313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413689 -0.668618 -0.404761 2 1 0 -1.601672 -1.263885 -0.801005 3 1 0 -3.226632 -1.267292 -0.015933 4 6 0 -2.412944 0.658550 -0.396116 5 1 0 -3.225328 1.252980 0.000304 6 1 0 -1.600218 1.258024 -0.784543 7 6 0 1.662258 0.736753 -0.195094 8 1 0 2.346150 1.188202 -0.920961 9 6 0 1.672243 -0.731455 -0.185254 10 1 0 2.383588 -1.183002 -0.884162 11 6 0 0.898928 -1.501376 0.584260 12 1 0 0.180925 -1.113186 1.293616 13 6 0 0.903221 1.506750 0.588425 14 1 0 0.213640 1.118783 1.325484 15 1 0 0.916980 2.586132 0.546807 16 1 0 0.927720 -2.580922 0.557118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082000 0.000000 3 H 1.081885 1.804673 0.000000 4 C 1.327196 2.125524 2.124969 0.000000 5 H 2.124941 3.100478 2.520324 1.081879 0.000000 6 H 2.125539 2.521963 3.100517 1.082020 1.804713 7 C 4.316523 3.875942 5.286733 4.080907 4.918655 8 H 5.135203 4.648916 6.156657 4.817154 5.647503 9 C 4.092306 3.373596 4.931001 4.320339 5.287590 10 H 4.848534 3.986948 5.677631 5.161029 6.178691 11 C 3.555992 2.868513 4.175557 4.073686 4.993693 12 H 3.132753 2.754597 3.653781 3.566847 4.344416 13 C 4.089075 3.985151 5.011611 3.561701 4.177942 14 H 3.618204 3.673475 4.396388 3.174061 3.687901 15 H 4.753128 4.794042 5.686394 3.961448 4.385735 16 H 3.968265 3.158624 4.394616 4.750039 5.679493 6 7 8 9 10 6 H 0.000000 7 C 3.356028 0.000000 8 H 3.949343 1.094713 0.000000 9 C 3.876361 1.468275 2.163446 0.000000 10 H 4.673248 2.163467 2.371785 1.094705 0.000000 11 C 3.966566 2.489837 3.404992 1.335270 2.112307 12 H 3.621305 2.798728 3.858619 2.134668 3.098277 13 C 2.866027 1.335266 2.112289 2.489887 3.405108 14 H 2.785979 2.134619 3.098214 2.798791 3.858681 15 H 3.142077 2.127453 2.480137 3.480333 4.290102 16 H 4.788322 3.480278 4.289867 2.127430 2.480125 11 12 13 14 15 11 C 0.000000 12 H 1.081391 0.000000 13 C 3.008132 2.807681 0.000000 14 H 2.807893 2.232436 1.081340 0.000000 15 H 4.087719 3.845055 1.080271 1.803922 0.000000 16 H 1.080271 1.803991 4.087865 3.845531 5.167075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.426765 -0.661350 -0.169294 2 1 0 -1.660057 -1.259478 -0.643765 3 1 0 -3.198796 -1.257159 0.299167 4 6 0 -2.421095 0.665816 -0.162185 5 1 0 -3.188154 1.263108 0.312498 6 1 0 -1.649238 1.262426 -0.630226 7 6 0 1.654097 0.731304 -0.367909 8 1 0 2.263715 1.180040 -1.158730 9 6 0 1.660510 -0.736921 -0.357542 10 1 0 2.297360 -1.191242 -1.123305 11 6 0 0.965282 -1.503812 0.485953 12 1 0 0.322653 -1.112819 1.262843 13 6 0 0.979192 1.504288 0.486453 14 1 0 0.365222 1.119059 1.288909 15 1 0 0.992049 2.583588 0.442518 16 1 0 0.987918 -2.583464 0.457233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2197770 1.7724680 1.3608939 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6114717972 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000159 0.002030 0.000304 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712791443808E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0034 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 -0.000526173 -0.000269223 0.000281613 2 1 0.000441930 0.000096429 -0.000099372 3 1 0.000135731 0.000106350 -0.000105010 4 6 -0.000533024 0.000262527 0.000261023 5 1 0.000140363 -0.000100024 -0.000093921 6 1 0.000453428 -0.000100790 -0.000080533 7 6 0.000076740 0.000082441 -0.000149320 8 1 -0.000087375 -0.000074880 0.000040750 9 6 0.000109862 -0.000085112 -0.000116102 10 1 -0.000062574 0.000073270 0.000063914 11 6 -0.000185887 -0.000194096 -0.000116708 12 1 -0.000140116 0.000051669 -0.000063669 13 6 -0.000171681 0.000196209 -0.000075239 14 1 -0.000131781 -0.000049413 -0.000053576 15 1 0.000242120 -0.000041445 0.000147415 16 1 0.000238437 0.000046089 0.000158733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533024 RMS 0.000195609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359932 RMS 0.000102710 Search for a local minimum. Step number 9 out of a maximum of 86 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 1 2 3 4 5 6 7 8 9 DE= -1.43D-05 DEPred=-2.79D-06 R= 5.15D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 7.4228D-01 4.5727D-01 Trust test= 5.15D+00 RLast= 1.52D-01 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00105 0.00793 0.01340 0.01480 Eigenvalues --- 0.01542 0.02126 0.02174 0.02238 0.02541 Eigenvalues --- 0.02993 0.03128 0.03905 0.05602 0.05800 Eigenvalues --- 0.08775 0.10336 0.12248 0.13919 0.14945 Eigenvalues --- 0.15021 0.16000 0.16000 0.16012 0.16090 Eigenvalues --- 0.16172 0.20302 0.21207 0.34295 0.34389 Eigenvalues --- 0.34583 0.35363 0.35381 0.35867 0.35888 Eigenvalues --- 0.35973 0.36011 0.36862 0.46268 0.56575 Eigenvalues --- 0.57864 0.61004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.64613241D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.46410 -5.46468 2.21486 3.69190 -2.90617 Iteration 1 RMS(Cart)= 0.02947571 RMS(Int)= 0.00039517 Iteration 2 RMS(Cart)= 0.00056653 RMS(Int)= 0.00009998 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04468 0.00036 0.00034 0.00032 0.00069 2.04537 R2 2.04447 -0.00020 -0.00057 0.00022 -0.00034 2.04412 R3 2.50804 0.00016 -0.00014 0.00039 0.00028 2.50832 R4 5.42070 0.00000 -0.03008 -0.00134 -0.03148 5.38923 R5 5.20543 -0.00009 -0.11158 -0.02128 -0.13281 5.07262 R6 2.04446 -0.00019 -0.00055 0.00022 -0.00033 2.04412 R7 2.04472 0.00036 0.00033 0.00035 0.00069 2.04541 R8 5.41601 -0.00001 -0.03242 -0.00227 -0.03473 5.38128 R9 5.26474 -0.00008 -0.09219 -0.01692 -0.10907 5.15567 R10 2.06871 -0.00011 -0.00055 0.00018 -0.00037 2.06834 R11 2.77464 0.00001 0.00066 -0.00037 0.00026 2.77490 R12 2.52329 0.00006 -0.00021 0.00032 0.00008 2.52336 R13 2.06869 -0.00011 -0.00055 0.00017 -0.00038 2.06831 R14 2.52330 0.00005 -0.00020 0.00028 0.00008 2.52337 R15 2.04353 0.00009 0.00032 0.00004 0.00040 2.04393 R16 2.04142 -0.00004 -0.00023 0.00011 -0.00012 2.04130 R17 2.04344 0.00009 0.00025 0.00007 0.00033 2.04377 R18 2.04142 -0.00004 -0.00023 0.00011 -0.00012 2.04129 A1 1.97262 0.00007 0.00019 -0.00005 0.00016 1.97278 A2 2.15569 -0.00014 -0.00079 0.00026 -0.00056 2.15513 A3 2.15487 0.00008 0.00060 -0.00021 0.00040 2.15528 A4 2.12107 0.00011 0.01292 0.00245 0.01524 2.13630 A5 1.74882 0.00008 0.00940 0.00207 0.01163 1.76045 A6 2.15483 0.00008 0.00059 -0.00023 0.00039 2.15522 A7 2.15568 -0.00014 -0.00074 0.00030 -0.00050 2.15519 A8 1.97267 0.00006 0.00015 -0.00006 0.00011 1.97278 A9 2.13200 0.00013 0.01730 0.00348 0.02066 2.15266 A10 1.76140 0.00010 0.01398 0.00313 0.01713 1.77853 A11 1.99607 -0.00006 0.00050 -0.00023 0.00035 1.99641 A12 2.10180 0.00001 0.00056 0.00012 0.00076 2.10256 A13 2.18532 0.00005 -0.00107 0.00011 -0.00112 2.18420 A14 1.99611 -0.00006 0.00054 -0.00019 0.00042 1.99653 A15 2.18524 0.00005 -0.00113 0.00005 -0.00122 2.18402 A16 2.10183 0.00000 0.00057 0.00015 0.00078 2.10262 A17 1.75058 -0.00004 0.03598 0.00689 0.04268 1.79326 A18 1.66477 0.00020 -0.00009 0.00168 0.00150 1.66627 A19 2.15985 0.00000 -0.00019 -0.00011 -0.00013 2.15972 A20 2.14874 -0.00007 0.00048 0.00012 0.00040 2.14913 A21 1.97459 0.00007 -0.00030 -0.00001 -0.00026 1.97433 A22 1.73695 -0.00004 0.03107 0.00577 0.03668 1.77363 A23 1.65026 0.00019 -0.00434 0.00072 -0.00364 1.64663 A24 2.15985 0.00000 -0.00026 0.00001 -0.00019 2.15967 A25 2.14879 -0.00007 0.00054 -0.00002 0.00043 2.14922 A26 1.97455 0.00007 -0.00028 0.00001 -0.00025 1.97430 D1 -1.86988 0.00000 -0.01520 -0.00234 -0.01743 -1.88732 D2 -1.76408 -0.00002 -0.01387 -0.00188 -0.01591 -1.77999 D3 1.27149 0.00004 -0.01400 -0.00349 -0.01738 1.25412 D4 1.37730 0.00002 -0.01266 -0.00304 -0.01585 1.36145 D5 -3.14159 -0.00004 -0.00112 0.00112 -0.00003 3.14157 D6 -0.00005 0.00000 0.00025 0.00021 0.00042 0.00037 D7 -0.00023 0.00000 0.00021 -0.00016 0.00004 -0.00020 D8 3.14130 0.00004 0.00158 -0.00107 0.00049 -3.14140 D9 -1.85476 -0.00010 0.01078 0.00283 0.01398 -1.84078 D10 2.24522 -0.00008 0.00162 0.00055 0.00192 2.24714 D11 -1.27845 -0.00005 0.01065 0.00249 0.01306 -1.26539 D12 -1.38743 -0.00003 0.00766 0.00160 0.00932 -1.37811 D13 1.86309 -0.00001 0.01189 0.00167 0.01347 1.87656 D14 1.75411 0.00001 0.00890 0.00077 0.00973 1.76384 D15 1.85001 0.00009 -0.01237 -0.00329 -0.01594 1.83407 D16 -2.25700 0.00006 -0.00647 -0.00189 -0.00826 -2.26525 D17 0.02994 0.00002 0.01062 0.00239 0.01300 0.04294 D18 -3.10695 -0.00003 0.01318 0.00170 0.01491 -3.09204 D19 -3.11449 0.00007 0.00856 0.00335 0.01187 -3.10262 D20 0.03181 0.00002 0.01112 0.00267 0.01377 0.04558 D21 1.78417 0.00006 0.01875 0.00459 0.02342 1.80759 D22 -3.13674 -0.00002 0.00196 -0.00046 0.00145 -3.13529 D23 0.00640 -0.00012 0.00210 -0.00034 0.00175 0.00816 D24 -1.35443 0.00000 0.02093 0.00358 0.02462 -1.32981 D25 0.00785 -0.00007 0.00414 -0.00147 0.00265 0.01050 D26 -3.13219 -0.00018 0.00428 -0.00135 0.00296 -3.12924 D27 1.32574 -0.00002 -0.03066 -0.00595 -0.03677 1.28897 D28 -0.00765 0.00007 -0.00428 0.00148 -0.00278 -0.01043 D29 3.13109 0.00018 -0.00484 0.00110 -0.00376 3.12733 D30 -1.81088 -0.00007 -0.02795 -0.00667 -0.03476 -1.84564 D31 3.13891 0.00002 -0.00157 0.00075 -0.00076 3.13815 D32 -0.00553 0.00013 -0.00214 0.00038 -0.00174 -0.00728 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.101298 0.001800 NO RMS Displacement 0.029314 0.001200 NO Predicted change in Energy=-1.062103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426112 -0.669458 -0.389858 2 1 0 -1.611143 -1.264153 -0.781874 3 1 0 -3.242595 -1.268624 -0.009808 4 6 0 -2.423711 0.657819 -0.376702 5 1 0 -3.238141 1.252234 0.015033 6 1 0 -1.606742 1.257283 -0.757175 7 6 0 1.684644 0.736908 -0.191369 8 1 0 2.387070 1.187930 -0.899285 9 6 0 1.697411 -0.731377 -0.176780 10 1 0 2.437193 -1.183637 -0.844704 11 6 0 0.893106 -1.499576 0.562151 12 1 0 0.146729 -1.109566 1.240883 13 6 0 0.901239 1.506390 0.568378 14 1 0 0.193576 1.117794 1.288017 15 1 0 0.910851 2.585608 0.523178 16 1 0 0.921795 -2.579136 0.538100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082364 0.000000 3 H 1.081703 1.804921 0.000000 4 C 1.327345 2.125655 2.125174 0.000000 5 H 2.125142 3.100707 2.520984 1.081703 0.000000 6 H 2.125705 2.521561 3.100771 1.082384 1.804936 7 C 4.349205 3.900662 5.322857 4.113294 4.953986 8 H 5.184220 4.691717 6.206364 4.868031 5.699396 9 C 4.129489 3.405367 4.971938 4.353560 5.322704 10 H 4.911517 4.049624 5.741451 5.219040 6.235546 11 C 3.551426 2.851857 4.181446 4.066580 4.993895 12 H 3.077747 2.684317 3.616219 3.513886 4.305595 13 C 4.089474 3.976324 5.020593 3.559289 4.183927 14 H 3.587799 3.635263 4.380253 3.135771 3.662682 15 H 4.750201 4.783751 5.691247 3.955434 4.387508 16 H 3.964400 3.144407 4.399976 4.744171 5.679619 6 7 8 9 10 6 H 0.000000 7 C 3.379963 0.000000 8 H 3.996941 1.094517 0.000000 9 C 3.899878 1.468413 2.163650 0.000000 10 H 4.724316 2.163717 2.372725 1.094504 0.000000 11 C 3.948434 2.489214 3.404469 1.335311 2.112643 12 H 3.559336 2.797499 3.857193 2.134810 3.098610 13 C 2.847650 1.335306 2.112616 2.489328 3.404733 14 H 2.728262 2.134699 3.098488 2.797603 3.857318 15 H 3.121221 2.127680 2.481155 3.480087 4.290458 16 H 4.773820 3.479974 4.289976 2.127640 2.481128 11 12 13 14 15 11 C 0.000000 12 H 1.081602 0.000000 13 C 3.005983 2.804421 0.000000 14 H 2.804790 2.228352 1.081514 0.000000 15 H 4.085408 3.841002 1.080207 1.803867 0.000000 16 H 1.080210 1.803959 4.085690 3.841871 5.164777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.438753 -0.660257 -0.172143 2 1 0 -1.665532 -1.258692 -0.636380 3 1 0 -3.219220 -1.255679 0.282197 4 6 0 -2.429996 0.667016 -0.161353 5 1 0 -3.202707 1.265169 0.302556 6 1 0 -1.649082 1.262734 -0.616159 7 6 0 1.678301 0.729835 -0.354068 8 1 0 2.314518 1.177176 -1.124187 9 6 0 1.686646 -0.738470 -0.338402 10 1 0 2.360223 -1.194506 -1.070703 11 6 0 0.950595 -1.502539 0.472452 12 1 0 0.271202 -1.108715 1.216220 13 6 0 0.970948 1.503375 0.473174 14 1 0 0.330835 1.118495 1.255347 15 1 0 0.980564 2.582490 0.425583 16 1 0 0.972760 -2.582234 0.447569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2603880 1.7581388 1.3490067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5683189069 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000223 0.002443 0.000403 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712613413037E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0034 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 -0.000328344 -0.000080945 0.000220134 2 1 0.000268119 0.000158844 -0.000100807 3 1 0.000076436 0.000081170 -0.000078302 4 6 -0.000356050 0.000079819 0.000170709 5 1 0.000080133 -0.000076419 -0.000069133 6 1 0.000303620 -0.000169566 -0.000054656 7 6 -0.000037181 0.000016011 -0.000068791 8 1 -0.000063783 -0.000033058 0.000004106 9 6 -0.000004652 -0.000017145 -0.000029743 10 1 -0.000032521 0.000033351 0.000035914 11 6 -0.000183895 -0.000218042 -0.000151936 12 1 -0.000093014 0.000038834 -0.000095390 13 6 -0.000161986 0.000212160 -0.000088291 14 1 -0.000089678 -0.000033696 -0.000079351 15 1 0.000311513 -0.000019586 0.000179209 16 1 0.000311283 0.000028267 0.000206327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356050 RMS 0.000151118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276143 RMS 0.000094420 Search for a local minimum. Step number 10 out of a maximum of 86 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 1 2 3 4 5 6 7 8 9 10 DE= -1.78D-05 DEPred=-1.06D-06 R= 1.68D+01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 7.6903D-01 6.1961D-01 Trust test= 1.68D+01 RLast= 2.07D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00101 0.00785 0.01335 0.01476 Eigenvalues --- 0.01503 0.02127 0.02173 0.02242 0.02535 Eigenvalues --- 0.02996 0.03178 0.03666 0.05114 0.05482 Eigenvalues --- 0.09386 0.10338 0.12360 0.13374 0.14926 Eigenvalues --- 0.15036 0.16000 0.16000 0.16013 0.16035 Eigenvalues --- 0.16188 0.19913 0.21250 0.34295 0.34394 Eigenvalues --- 0.34584 0.35362 0.35383 0.35847 0.35867 Eigenvalues --- 0.35973 0.35986 0.36477 0.38995 0.56574 Eigenvalues --- 0.57893 0.59978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.90543639D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.61227 -5.05706 1.49204 2.85812 -1.90538 Iteration 1 RMS(Cart)= 0.03146356 RMS(Int)= 0.00044863 Iteration 2 RMS(Cart)= 0.00058723 RMS(Int)= 0.00015289 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04537 0.00023 0.00066 0.00013 0.00083 2.04620 R2 2.04412 -0.00013 -0.00140 0.00039 -0.00102 2.04311 R3 2.50832 -0.00003 0.00105 -0.00120 -0.00007 2.50824 R4 5.38923 0.00003 0.00049 0.00188 0.00238 5.39161 R5 5.07262 -0.00006 -0.10221 -0.01377 -0.11600 4.95662 R6 2.04412 -0.00013 -0.00138 0.00039 -0.00099 2.04313 R7 2.04541 0.00022 0.00064 0.00018 0.00085 2.04626 R8 5.38128 0.00001 -0.00331 0.00035 -0.00291 5.37837 R9 5.15567 -0.00005 -0.08074 -0.01018 -0.09099 5.06468 R10 2.06834 -0.00006 -0.00032 0.00009 -0.00023 2.06811 R11 2.77490 0.00000 0.00007 0.00034 0.00034 2.77524 R12 2.52336 -0.00001 0.00008 -0.00017 -0.00013 2.52323 R13 2.06831 -0.00006 -0.00032 0.00008 -0.00024 2.06807 R14 2.52337 -0.00002 0.00006 -0.00018 -0.00016 2.52321 R15 2.04393 0.00004 0.00041 -0.00017 0.00029 2.04423 R16 2.04130 -0.00002 -0.00010 0.00001 -0.00008 2.04122 R17 2.04377 0.00004 0.00034 -0.00013 0.00025 2.04401 R18 2.04129 -0.00002 -0.00011 0.00002 -0.00009 2.04120 A1 1.97278 0.00006 0.00149 0.00023 0.00151 1.97430 A2 2.15513 -0.00011 -0.00314 0.00011 -0.00261 2.15252 A3 2.15528 0.00004 0.00165 -0.00034 0.00110 2.15637 A4 2.13630 0.00010 0.01256 0.00148 0.01391 2.15022 A5 1.76045 0.00009 0.01167 0.00154 0.01350 1.77395 A6 2.15522 0.00005 0.00165 -0.00038 0.00106 2.15628 A7 2.15519 -0.00011 -0.00302 0.00016 -0.00245 2.15273 A8 1.97278 0.00006 0.00138 0.00022 0.00139 1.97417 A9 2.15266 0.00013 0.01773 0.00257 0.02016 2.17282 A10 1.77853 0.00012 0.01641 0.00253 0.01914 1.79767 A11 1.99641 -0.00005 -0.00093 0.00042 -0.00059 1.99582 A12 2.10256 -0.00003 0.00066 -0.00066 -0.00009 2.10247 A13 2.18420 0.00009 0.00028 0.00024 0.00068 2.18489 A14 1.99653 -0.00006 -0.00083 0.00038 -0.00053 1.99600 A15 2.18402 0.00009 0.00015 0.00026 0.00057 2.18459 A16 2.10262 -0.00004 0.00068 -0.00064 -0.00003 2.10259 A17 1.79326 -0.00010 0.03568 0.00485 0.04041 1.83367 A18 1.66627 0.00028 0.01168 0.00135 0.01300 1.67928 A19 2.15972 -0.00002 0.00016 -0.00038 -0.00009 2.15963 A20 2.14913 -0.00006 -0.00027 0.00012 -0.00047 2.14866 A21 1.97433 0.00008 0.00011 0.00026 0.00057 1.97490 A22 1.77363 -0.00011 0.03024 0.00373 0.03384 1.80747 A23 1.64663 0.00027 0.00726 0.00034 0.00761 1.65424 A24 2.15967 -0.00002 0.00012 -0.00023 0.00004 2.15971 A25 2.14922 -0.00006 -0.00026 -0.00008 -0.00066 2.14856 A26 1.97430 0.00008 0.00015 0.00031 0.00062 1.97492 D1 -1.88732 0.00000 -0.01095 -0.00422 -0.01525 -1.90257 D2 -1.77999 -0.00001 -0.01152 -0.00411 -0.01557 -1.79556 D3 1.25412 0.00006 -0.01189 -0.00232 -0.01431 1.23981 D4 1.36145 0.00005 -0.01246 -0.00221 -0.01463 1.34682 D5 3.14157 -0.00007 0.00105 -0.00201 -0.00094 3.14064 D6 0.00037 -0.00001 0.00049 0.00012 0.00060 0.00097 D7 -0.00020 0.00000 0.00002 0.00009 0.00010 -0.00009 D8 -3.14140 0.00006 -0.00054 0.00221 0.00164 -3.13976 D9 -1.84078 -0.00005 0.01149 0.00236 0.01388 -1.82690 D10 2.24714 -0.00005 -0.00289 0.00039 -0.00305 2.24409 D11 -1.26539 -0.00007 0.00776 0.00111 0.00891 -1.25647 D12 -1.37811 -0.00006 0.00560 0.00066 0.00629 -1.37182 D13 1.87656 -0.00002 0.00726 0.00303 0.01031 1.88687 D14 1.76384 -0.00001 0.00510 0.00259 0.00768 1.77152 D15 1.83407 0.00004 -0.01337 -0.00233 -0.01573 1.81833 D16 -2.26525 0.00003 -0.00430 -0.00143 -0.00522 -2.27047 D17 0.04294 0.00002 0.01244 0.00236 0.01481 0.05776 D18 -3.09204 -0.00004 0.00935 0.00237 0.01178 -3.08026 D19 -3.10262 0.00009 0.01614 0.00250 0.01861 -3.08401 D20 0.04558 0.00003 0.01305 0.00251 0.01558 0.06116 D21 1.80759 0.00008 0.02572 0.00270 0.02841 1.83600 D22 -3.13529 -0.00002 -0.00121 -0.00114 -0.00232 -3.13762 D23 0.00816 -0.00015 -0.00525 -0.00036 -0.00556 0.00260 D24 -1.32981 0.00001 0.02181 0.00255 0.02440 -1.30541 D25 0.01050 -0.00010 -0.00512 -0.00129 -0.00634 0.00416 D26 -3.12924 -0.00022 -0.00916 -0.00052 -0.00957 -3.13881 D27 1.28897 -0.00003 -0.03368 -0.00483 -0.03854 1.25043 D28 -0.01043 0.00009 0.00470 0.00126 0.00593 -0.00449 D29 3.12733 0.00023 0.00798 0.00051 0.00839 3.13572 D30 -1.84564 -0.00009 -0.03694 -0.00483 -0.04174 -1.88738 D31 3.13815 0.00003 0.00144 0.00127 0.00273 3.14088 D32 -0.00728 0.00016 0.00472 0.00052 0.00519 -0.00209 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.109530 0.001800 NO RMS Displacement 0.031273 0.001200 NO Predicted change in Energy=-2.301586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448595 -0.670301 -0.376890 2 1 0 -1.631091 -1.262648 -0.768392 3 1 0 -3.267191 -1.270305 -0.004315 4 6 0 -2.444049 0.656867 -0.358338 5 1 0 -3.258650 1.251737 0.030893 6 1 0 -1.622936 1.254539 -0.733956 7 6 0 1.708599 0.737077 -0.187689 8 1 0 2.430263 1.186750 -0.876674 9 6 0 1.724444 -0.731293 -0.167541 10 1 0 2.493969 -1.183188 -0.801008 11 6 0 0.893042 -1.499726 0.540354 12 1 0 0.114997 -1.109917 1.182922 13 6 0 0.904949 1.508013 0.548964 14 1 0 0.176107 1.120773 1.248101 15 1 0 0.920173 2.587188 0.505461 16 1 0 0.931139 -2.579128 0.526292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082803 0.000000 3 H 1.081165 1.805740 0.000000 4 C 1.327305 2.124519 2.125297 0.000000 5 H 2.125254 3.099989 2.522302 1.081177 0.000000 6 H 2.124668 2.517435 3.100127 1.082833 1.805702 7 C 4.393037 3.935688 5.368585 4.156927 4.998621 8 H 5.244204 4.744035 6.265710 4.930352 5.761218 9 C 4.178732 3.450068 5.023306 4.397696 5.366843 10 H 4.987170 4.125953 5.816638 5.288268 6.301868 11 C 3.563119 2.853115 4.202004 4.073662 5.006659 12 H 3.032866 2.622932 3.588099 3.470695 4.276221 13 C 4.104694 3.980387 5.043008 3.572595 4.203525 14 H 3.568978 3.607340 4.375170 3.108227 3.646409 15 H 4.768477 4.790916 5.716130 3.973698 4.412618 16 H 3.985217 3.158219 4.429508 4.758795 5.698708 6 7 8 9 10 6 H 0.000000 7 C 3.415451 0.000000 8 H 4.056278 1.094397 0.000000 9 C 3.933104 1.468594 2.163317 0.000000 10 H 4.784968 2.163420 2.372002 1.094375 0.000000 11 C 3.942079 2.489672 3.404140 1.335228 2.112443 12 H 3.505065 2.798130 3.857081 2.134813 3.098525 13 C 2.846109 1.335236 2.112401 2.489869 3.404405 14 H 2.680113 2.134771 3.098426 2.798489 3.857405 15 H 3.127221 2.127201 2.480302 3.480244 4.289456 16 H 4.775827 3.480147 4.289233 2.127259 2.480485 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 C 3.007775 2.807042 0.000000 14 H 2.807475 2.232479 1.081646 0.000000 15 H 4.087152 3.843936 1.080158 1.804306 0.000000 16 H 1.080166 1.804392 4.087288 3.844522 5.166369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.460705 -0.659074 -0.173293 2 1 0 -1.682334 -1.256067 -0.631768 3 1 0 -3.247395 -1.254443 0.268942 4 6 0 -2.448341 0.668086 -0.158006 5 1 0 -3.224000 1.267584 0.297954 6 1 0 -1.659414 1.261105 -0.603483 7 6 0 1.704077 0.728341 -0.341958 8 1 0 2.366518 1.173313 -1.090875 9 6 0 1.714662 -0.740052 -0.320125 10 1 0 2.425272 -1.196775 -1.015894 11 6 0 0.942992 -1.503212 0.457658 12 1 0 0.224375 -1.108518 1.163354 13 6 0 0.969761 1.504444 0.458854 14 1 0 0.301328 1.121956 1.218366 15 1 0 0.986307 2.583455 0.411927 16 1 0 0.974666 -2.582809 0.442687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2954057 1.7324523 1.3299668 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4150516495 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000225 0.001818 0.000400 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712387446320E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0034 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 0.000021241 -0.000076508 0.000029008 2 1 0.000038731 0.000063284 -0.000040935 3 1 -0.000058568 -0.000051054 0.000018848 4 6 -0.000037737 0.000095786 -0.000050600 5 1 -0.000056389 0.000051516 0.000025890 6 1 0.000103083 -0.000092764 0.000045617 7 6 -0.000015986 -0.000168958 -0.000074330 8 1 -0.000006293 0.000016348 -0.000040244 9 6 0.000010622 0.000169188 -0.000003972 10 1 0.000028989 -0.000011325 -0.000003124 11 6 -0.000159608 -0.000149187 -0.000010738 12 1 -0.000017036 0.000007478 -0.000070400 13 6 -0.000107450 0.000134200 0.000068118 14 1 -0.000000279 -0.000000604 -0.000061447 15 1 0.000115518 0.000013640 0.000069419 16 1 0.000141163 -0.000001039 0.000098890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169188 RMS 0.000074562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129314 RMS 0.000046296 Search for a local minimum. Step number 11 out of a maximum of 86 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 8 9 10 11 DE= -2.26D-05 DEPred=-2.30D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.0421D+00 5.4887D-01 Trust test= 9.82D-01 RLast= 1.83D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00110 0.00776 0.01213 0.01348 Eigenvalues --- 0.01489 0.02080 0.02140 0.02215 0.02250 Eigenvalues --- 0.02548 0.02998 0.03355 0.03952 0.05309 Eigenvalues --- 0.06439 0.10236 0.12477 0.12949 0.14795 Eigenvalues --- 0.14912 0.16000 0.16000 0.16011 0.16026 Eigenvalues --- 0.16195 0.17432 0.21297 0.34295 0.34401 Eigenvalues --- 0.34580 0.35321 0.35397 0.35843 0.35867 Eigenvalues --- 0.35973 0.35987 0.36717 0.39127 0.56574 Eigenvalues --- 0.57959 0.60059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.86809520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53655 0.01890 -1.66689 2.03317 -0.92173 Iteration 1 RMS(Cart)= 0.02043041 RMS(Int)= 0.00024511 Iteration 2 RMS(Cart)= 0.00024427 RMS(Int)= 0.00016744 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04620 0.00004 0.00036 -0.00010 0.00031 2.04651 R2 2.04311 0.00008 -0.00060 0.00052 -0.00008 2.04302 R3 2.50824 0.00012 0.00012 0.00013 0.00029 2.50853 R4 5.39161 0.00002 0.00938 -0.00084 0.00840 5.40001 R5 4.95662 -0.00002 -0.06607 -0.00424 -0.07019 4.88644 R6 2.04313 0.00008 -0.00059 0.00052 -0.00007 2.04306 R7 2.04626 0.00004 0.00037 -0.00007 0.00030 2.04656 R8 5.37837 -0.00001 0.00610 -0.00257 0.00347 5.38184 R9 5.06468 -0.00001 -0.05085 -0.00191 -0.05271 5.01197 R10 2.06811 0.00003 0.00002 0.00009 0.00011 2.06822 R11 2.77524 -0.00007 0.00025 -0.00044 -0.00023 2.77501 R12 2.52323 0.00009 0.00010 -0.00002 0.00003 2.52326 R13 2.06807 0.00003 0.00001 0.00009 0.00010 2.06817 R14 2.52321 0.00009 0.00007 -0.00001 0.00006 2.52328 R15 2.04423 -0.00002 0.00017 -0.00019 0.00008 2.04431 R16 2.04122 0.00000 0.00002 -0.00001 0.00002 2.04123 R17 2.04401 -0.00003 0.00014 -0.00019 -0.00002 2.04399 R18 2.04120 0.00001 0.00002 0.00003 0.00004 2.04125 A1 1.97430 0.00001 0.00090 -0.00011 0.00077 1.97506 A2 2.15252 -0.00003 -0.00149 -0.00001 -0.00146 2.15105 A3 2.15637 0.00003 0.00059 0.00012 0.00069 2.15707 A4 2.15022 0.00002 0.00854 -0.00009 0.00812 2.15833 A5 1.77395 0.00002 0.00887 -0.00011 0.00913 1.78308 A6 2.15628 0.00003 0.00057 0.00011 0.00068 2.15696 A7 2.15273 -0.00004 -0.00139 0.00001 -0.00140 2.15134 A8 1.97417 0.00001 0.00083 -0.00012 0.00072 1.97489 A9 2.17282 0.00007 0.01236 0.00079 0.01284 2.18566 A10 1.79767 0.00008 0.01226 0.00063 0.01299 1.81066 A11 1.99582 -0.00001 -0.00059 0.00021 -0.00031 1.99552 A12 2.10247 -0.00002 -0.00011 -0.00015 -0.00018 2.10229 A13 2.18489 0.00004 0.00071 -0.00005 0.00049 2.18537 A14 1.99600 -0.00003 -0.00054 0.00008 -0.00040 1.99560 A15 2.18459 0.00007 0.00063 0.00009 0.00058 2.18518 A16 2.10259 -0.00003 -0.00007 -0.00016 -0.00018 2.10241 A17 1.83367 -0.00005 0.02514 0.00077 0.02561 1.85928 A18 1.67928 0.00013 0.00889 0.00059 0.00930 1.68858 A19 2.15963 -0.00001 0.00005 -0.00019 0.00015 2.15978 A20 2.14866 -0.00002 -0.00037 0.00008 -0.00071 2.14795 A21 1.97490 0.00004 0.00032 0.00011 0.00055 1.97545 A22 1.80747 -0.00006 0.02116 -0.00006 0.02082 1.82830 A23 1.65424 0.00011 0.00564 -0.00020 0.00542 1.65965 A24 2.15971 -0.00002 0.00014 -0.00019 0.00009 2.15979 A25 2.14856 -0.00001 -0.00048 0.00004 -0.00064 2.14791 A26 1.97492 0.00003 0.00035 0.00015 0.00055 1.97547 D1 -1.90257 0.00000 -0.00884 -0.00110 -0.00982 -1.91239 D2 -1.79556 -0.00001 -0.00902 -0.00113 -0.01036 -1.80592 D3 1.23981 0.00002 -0.00887 -0.00088 -0.00964 1.23017 D4 1.34682 0.00002 -0.00905 -0.00090 -0.01017 1.33664 D5 3.14064 -0.00003 0.00002 -0.00020 -0.00019 3.14044 D6 0.00097 -0.00002 0.00033 0.00006 0.00034 0.00131 D7 -0.00009 0.00000 -0.00001 0.00005 0.00001 -0.00008 D8 -3.13976 0.00001 0.00030 0.00031 0.00054 -3.13921 D9 -1.82690 0.00000 0.00922 0.00050 0.01025 -1.81665 D10 2.24409 -0.00002 -0.00160 -0.00010 -0.00220 2.24188 D11 -1.25647 -0.00003 0.00563 -0.00024 0.00533 -1.25114 D12 -1.37182 -0.00003 0.00394 -0.00027 0.00379 -1.36803 D13 1.88687 -0.00002 0.00592 0.00000 0.00581 1.89268 D14 1.77152 -0.00002 0.00422 -0.00003 0.00427 1.77579 D15 1.81833 0.00000 -0.01035 -0.00009 -0.01083 1.80751 D16 -2.27047 0.00000 -0.00359 -0.00014 -0.00346 -2.27393 D17 0.05776 0.00003 0.00902 0.00166 0.01067 0.06843 D18 -3.08026 0.00000 0.00665 0.00164 0.00834 -3.07192 D19 -3.08401 0.00006 0.01187 0.00190 0.01369 -3.07032 D20 0.06116 0.00004 0.00950 0.00187 0.01136 0.07252 D21 1.83600 0.00003 0.01837 -0.00034 0.01815 1.85415 D22 -3.13762 -0.00001 -0.00166 -0.00011 -0.00185 -3.13946 D23 0.00260 -0.00005 -0.00398 -0.00005 -0.00403 -0.00143 D24 -1.30541 -0.00001 0.01536 -0.00059 0.01496 -1.29045 D25 0.00416 -0.00005 -0.00467 -0.00036 -0.00504 -0.00088 D26 -3.13881 -0.00009 -0.00699 -0.00030 -0.00722 3.13715 D27 1.25043 -0.00001 -0.02403 -0.00122 -0.02552 1.22491 D28 -0.00449 0.00005 0.00442 0.00036 0.00485 0.00035 D29 3.13572 0.00010 0.00623 0.00019 0.00637 -3.14110 D30 -1.88738 -0.00004 -0.02653 -0.00125 -0.02799 -1.91537 D31 3.14088 0.00002 0.00191 0.00034 0.00238 -3.13993 D32 -0.00209 0.00008 0.00373 0.00016 0.00390 0.00181 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.073119 0.001800 NO RMS Displacement 0.020354 0.001200 NO Predicted change in Energy=-4.959654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464457 -0.670969 -0.369430 2 1 0 -1.645905 -1.262080 -0.761061 3 1 0 -3.284465 -1.271506 -0.000969 4 6 0 -2.458111 0.656285 -0.347003 5 1 0 -3.272507 1.251754 0.041639 6 1 0 -1.634514 1.252731 -0.719581 7 6 0 1.723957 0.737122 -0.185419 8 1 0 2.457211 1.185969 -0.862700 9 6 0 1.741964 -0.731035 -0.161068 10 1 0 2.530292 -1.182641 -0.771281 11 6 0 0.894028 -1.499909 0.526509 12 1 0 0.095729 -1.110767 1.144229 13 6 0 0.908397 1.509185 0.536852 14 1 0 0.166661 1.123051 1.222899 15 1 0 0.927758 2.588369 0.494670 16 1 0 0.939131 -2.579121 0.519900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082965 0.000000 3 H 1.081121 1.806297 0.000000 4 C 1.327459 2.123970 2.125789 0.000000 5 H 2.125744 3.099923 2.523648 1.081141 0.000000 6 H 2.124154 2.515178 3.100083 1.082993 1.806233 7 C 4.422599 3.960321 5.399342 4.185969 5.028026 8 H 5.283402 4.778999 6.304649 4.970603 5.801019 9 C 4.212006 3.481330 5.057938 4.427173 5.396060 10 H 5.036944 4.176965 5.866232 5.333463 6.345045 11 C 3.573412 2.857562 4.217844 4.080323 5.016649 12 H 3.006516 2.585791 3.572538 3.445046 4.259369 13 C 4.117106 3.986094 5.059801 3.583576 4.217993 14 H 3.560449 3.593096 4.375161 3.093847 3.638656 15 H 4.782998 4.798599 5.734729 3.988166 4.431027 16 H 4.002045 3.171415 4.451958 4.770810 5.713338 6 7 8 9 10 6 H 0.000000 7 C 3.439550 0.000000 8 H 4.094771 1.094456 0.000000 9 C 3.955738 1.468470 2.163046 0.000000 10 H 4.824864 2.163077 2.371499 1.094426 0.000000 11 C 3.939961 2.489966 3.404024 1.335261 2.112410 12 H 3.471836 2.798889 3.857376 2.134967 3.098619 13 C 2.847945 1.335250 2.112354 2.490083 3.404068 14 H 2.652221 2.134823 3.098435 2.799032 3.857424 15 H 3.134258 2.126868 2.479598 3.480139 4.288503 16 H 4.779440 3.480071 4.288595 2.126894 2.479737 11 12 13 14 15 11 C 0.000000 12 H 1.081800 0.000000 13 C 3.009146 2.809534 0.000000 14 H 2.809616 2.236328 1.081634 0.000000 15 H 4.088541 3.846791 1.080181 1.804644 0.000000 16 H 1.080174 1.804766 4.088456 3.846686 5.167563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.476418 -0.658343 -0.173712 2 1 0 -1.695614 -1.254703 -0.629249 3 1 0 -3.266845 -1.253650 0.261784 4 6 0 -2.461267 0.668899 -0.155141 5 1 0 -3.238148 1.269588 0.297068 6 1 0 -1.667619 1.260087 -0.595023 7 6 0 1.720434 0.727240 -0.334886 8 1 0 2.398442 1.170708 -1.070737 9 6 0 1.732622 -0.740941 -0.308470 10 1 0 2.466234 -1.198075 -0.979745 11 6 0 0.939466 -1.503784 0.447769 12 1 0 0.196198 -1.109042 1.127492 13 6 0 0.970500 1.505202 0.449504 14 1 0 0.285083 1.124510 1.194628 15 1 0 0.992052 2.584176 0.403230 16 1 0 0.978189 -2.583237 0.440164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3172062 1.7145794 1.3170006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3000052924 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000137 0.000975 0.000270 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712333683556E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0034 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 0.000111102 0.000129432 0.000005147 2 1 -0.000077442 -0.000002282 -0.000031996 3 1 -0.000043615 -0.000030124 0.000017711 4 6 0.000032731 -0.000103555 -0.000101961 5 1 -0.000041214 0.000028183 0.000023135 6 1 0.000008745 -0.000033351 0.000078866 7 6 -0.000000989 -0.000092889 -0.000065979 8 1 -0.000009593 0.000025057 -0.000031103 9 6 0.000000095 0.000082491 0.000040593 10 1 0.000031820 -0.000025172 0.000012038 11 6 -0.000060409 -0.000078276 -0.000006020 12 1 0.000038379 -0.000000262 -0.000035122 13 6 -0.000006012 0.000091053 0.000099861 14 1 0.000039730 0.000009197 -0.000016187 15 1 -0.000030348 0.000012127 -0.000012117 16 1 0.000007020 -0.000011629 0.000023136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129432 RMS 0.000052339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089941 RMS 0.000028419 Search for a local minimum. Step number 12 out of a maximum of 86 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 9 10 11 12 DE= -5.38D-06 DEPred=-4.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0421D+00 3.4058D-01 Trust test= 1.08D+00 RLast= 1.14D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00109 0.00767 0.01073 0.01357 Eigenvalues --- 0.01500 0.01917 0.02146 0.02222 0.02297 Eigenvalues --- 0.02549 0.02995 0.03369 0.03876 0.05245 Eigenvalues --- 0.06242 0.10189 0.12536 0.12987 0.14736 Eigenvalues --- 0.14903 0.16000 0.16000 0.16013 0.16043 Eigenvalues --- 0.16199 0.17376 0.21320 0.34296 0.34399 Eigenvalues --- 0.34578 0.35278 0.35394 0.35847 0.35867 Eigenvalues --- 0.35973 0.35984 0.36528 0.39397 0.56575 Eigenvalues --- 0.58061 0.60411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.56597153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15713 -0.06742 -0.29548 0.45416 -0.24839 Iteration 1 RMS(Cart)= 0.00628541 RMS(Int)= 0.00007837 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00007634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04651 -0.00003 -0.00002 -0.00005 -0.00005 2.04645 R2 2.04302 0.00006 0.00006 0.00010 0.00016 2.04318 R3 2.50853 -0.00009 -0.00005 -0.00008 -0.00012 2.50841 R4 5.40001 0.00002 0.00271 0.00049 0.00313 5.40314 R5 4.88644 0.00001 -0.01768 -0.00355 -0.02117 4.86527 R6 2.04306 0.00005 0.00006 0.00010 0.00016 2.04322 R7 2.04656 -0.00003 -0.00002 0.00000 -0.00002 2.04654 R8 5.38184 -0.00003 0.00165 -0.00138 0.00023 5.38206 R9 5.01197 0.00002 -0.01335 -0.00113 -0.01444 4.99753 R10 2.06822 0.00002 0.00004 0.00004 0.00008 2.06830 R11 2.77501 0.00003 -0.00005 0.00011 0.00005 2.77506 R12 2.52326 0.00009 -0.00004 0.00022 0.00017 2.52342 R13 2.06817 0.00003 0.00004 0.00005 0.00009 2.06825 R14 2.52328 0.00005 -0.00004 0.00013 0.00010 2.52338 R15 2.04431 -0.00005 -0.00001 -0.00013 -0.00009 2.04421 R16 2.04123 0.00001 0.00001 0.00003 0.00004 2.04127 R17 2.04399 -0.00003 -0.00002 -0.00005 -0.00007 2.04393 R18 2.04125 0.00001 0.00001 0.00003 0.00004 2.04129 A1 1.97506 -0.00001 0.00003 -0.00001 0.00008 1.97514 A2 2.15105 0.00002 -0.00002 0.00000 -0.00013 2.15093 A3 2.15707 -0.00001 -0.00002 0.00001 0.00005 2.15712 A4 2.15833 -0.00002 0.00238 -0.00005 0.00220 2.16053 A5 1.78308 -0.00001 0.00257 0.00005 0.00272 1.78580 A6 2.15696 -0.00001 -0.00002 -0.00002 0.00002 2.15698 A7 2.15134 0.00001 0.00000 0.00005 -0.00009 2.15125 A8 1.97489 0.00000 0.00003 -0.00003 0.00006 1.97495 A9 2.18566 0.00004 0.00350 0.00090 0.00429 2.18995 A10 1.81066 0.00005 0.00355 0.00083 0.00438 1.81504 A11 1.99552 0.00002 -0.00002 0.00000 0.00006 1.99557 A12 2.10229 -0.00002 -0.00009 -0.00014 -0.00016 2.10213 A13 2.18537 0.00000 0.00011 0.00014 0.00010 2.18548 A14 1.99560 0.00000 -0.00003 -0.00003 0.00000 1.99560 A15 2.18518 0.00003 0.00012 0.00019 0.00019 2.18537 A16 2.10241 -0.00003 -0.00008 -0.00016 -0.00019 2.10222 A17 1.85928 -0.00003 0.00742 0.00110 0.00839 1.86768 A18 1.68858 0.00002 0.00146 0.00048 0.00188 1.69046 A19 2.15978 -0.00003 0.00002 -0.00023 -0.00010 2.15967 A20 2.14795 0.00003 -0.00012 0.00026 0.00003 2.14799 A21 1.97545 0.00000 0.00010 -0.00003 0.00007 1.97552 A22 1.82830 -0.00004 0.00624 0.00021 0.00633 1.83463 A23 1.65965 0.00000 0.00048 -0.00036 0.00012 1.65977 A24 2.15979 -0.00003 0.00002 -0.00011 -0.00006 2.15974 A25 2.14791 0.00003 -0.00013 0.00011 -0.00003 2.14789 A26 1.97547 0.00000 0.00010 0.00000 0.00008 1.97555 D1 -1.91239 -0.00001 -0.00321 -0.00073 -0.00384 -1.91623 D2 -1.80592 -0.00001 -0.00306 -0.00078 -0.00398 -1.80990 D3 1.23017 0.00000 -0.00303 -0.00085 -0.00379 1.22639 D4 1.33664 0.00000 -0.00288 -0.00090 -0.00393 1.33272 D5 3.14044 -0.00002 -0.00020 0.00013 -0.00008 3.14037 D6 0.00131 -0.00003 0.00004 0.00012 0.00014 0.00145 D7 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00009 D8 -3.13921 -0.00001 0.00024 -0.00002 0.00020 -3.13901 D9 -1.81665 0.00002 0.00302 0.00073 0.00401 -1.81264 D10 2.24188 -0.00001 0.00016 -0.00020 -0.00013 2.24176 D11 -1.25114 -0.00001 0.00206 -0.00037 0.00164 -1.24951 D12 -1.36803 -0.00001 0.00147 -0.00053 0.00100 -1.36703 D13 1.89268 -0.00002 0.00228 -0.00038 0.00183 1.89451 D14 1.77579 -0.00002 0.00169 -0.00054 0.00120 1.77699 D15 1.80751 -0.00003 -0.00319 -0.00047 -0.00384 1.80366 D16 -2.27393 -0.00001 -0.00144 -0.00043 -0.00189 -2.27582 D17 0.06843 0.00003 0.00256 0.00189 0.00445 0.07287 D18 -3.07192 0.00004 0.00237 0.00206 0.00444 -3.06748 D19 -3.07032 0.00003 0.00290 0.00190 0.00477 -3.06555 D20 0.07252 0.00004 0.00272 0.00206 0.00476 0.07728 D21 1.85415 0.00000 0.00467 -0.00018 0.00456 1.85871 D22 -3.13946 0.00000 -0.00014 0.00002 -0.00017 -3.13963 D23 -0.00143 0.00002 -0.00044 0.00007 -0.00038 -0.00181 D24 -1.29045 0.00000 0.00431 -0.00018 0.00422 -1.28623 D25 -0.00088 0.00000 -0.00051 0.00002 -0.00051 -0.00139 D26 3.13715 0.00002 -0.00080 0.00007 -0.00072 3.13643 D27 1.22491 -0.00002 -0.00679 -0.00180 -0.00873 1.21619 D28 0.00035 0.00000 0.00048 -0.00007 0.00045 0.00081 D29 -3.14110 0.00000 0.00065 -0.00014 0.00051 -3.14058 D30 -1.91537 -0.00001 -0.00699 -0.00163 -0.00873 -1.92410 D31 -3.13993 0.00001 0.00029 0.00010 0.00045 -3.13948 D32 0.00181 0.00001 0.00045 0.00004 0.00051 0.00232 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.023217 0.001800 NO RMS Displacement 0.006278 0.001200 NO Predicted change in Energy=-3.852998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469261 -0.671166 -0.367389 2 1 0 -1.650729 -1.262266 -0.759000 3 1 0 -3.290102 -1.271643 -0.000441 4 6 0 -2.461978 0.655991 -0.343357 5 1 0 -3.276380 1.251648 0.045216 6 1 0 -1.637622 1.252207 -0.714592 7 6 0 1.728702 0.737191 -0.184678 8 1 0 2.464700 1.185875 -0.859153 9 6 0 1.747676 -0.730951 -0.158556 10 1 0 2.541851 -1.182593 -0.761196 11 6 0 0.894307 -1.500006 0.522169 12 1 0 0.089943 -1.110956 1.131943 13 6 0 0.909550 1.509652 0.533251 14 1 0 0.164911 1.123817 1.216260 15 1 0 0.928844 2.588828 0.490294 16 1 0 0.940757 -2.579190 0.517414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082937 0.000000 3 H 1.081205 1.806390 0.000000 4 C 1.327394 2.123816 2.125830 0.000000 5 H 2.125770 3.099882 2.523741 1.081225 0.000000 6 H 2.124038 2.514900 3.100084 1.082983 1.806332 7 C 4.431675 3.968404 5.409043 4.194468 5.036701 8 H 5.294752 4.789591 6.316211 4.981864 5.812246 9 C 4.222528 3.491702 5.069177 4.436096 5.404938 10 H 5.052513 4.193338 5.882037 5.347269 6.358273 11 C 3.576574 2.859217 4.223098 4.081925 5.019334 12 H 2.998490 2.574588 3.568308 3.436701 4.253822 13 C 4.121102 3.988543 5.065324 3.586694 4.222173 14 H 3.559321 3.590487 4.376723 3.090601 3.637329 15 H 4.786470 4.800610 5.739648 3.991053 4.435093 16 H 4.006451 3.174794 4.458477 4.773460 5.716864 6 7 8 9 10 6 H 0.000000 7 C 3.446474 0.000000 8 H 4.105404 1.094498 0.000000 9 C 3.962617 1.468497 2.163141 0.000000 10 H 4.837191 2.163136 2.371747 1.094472 0.000000 11 C 3.938898 2.490161 3.404136 1.335317 2.112387 12 H 3.461028 2.799048 3.857377 2.134916 3.098541 13 C 2.848065 1.335338 2.112371 2.490252 3.404142 14 H 2.644579 2.134842 3.098422 2.799183 3.857422 15 H 3.134493 2.126950 2.479544 3.480291 4.288547 16 H 4.779694 3.480255 4.288712 2.126979 2.479684 11 12 13 14 15 11 C 0.000000 12 H 1.081751 0.000000 13 C 3.009717 2.810298 0.000000 14 H 2.810379 2.237619 1.081599 0.000000 15 H 4.089104 3.847579 1.080203 1.804682 0.000000 16 H 1.080193 1.804782 4.088992 3.847412 5.168103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.481352 -0.658005 -0.173956 2 1 0 -1.700202 -1.254588 -0.628539 3 1 0 -3.273330 -1.253017 0.259331 4 6 0 -2.464873 0.669138 -0.154039 5 1 0 -3.242126 1.270248 0.297174 6 1 0 -1.669761 1.259860 -0.591868 7 6 0 1.725384 0.726865 -0.332853 8 1 0 2.407243 1.169906 -1.065456 9 6 0 1.738335 -0.741302 -0.304521 10 1 0 2.479011 -1.198745 -0.967856 11 6 0 0.938229 -1.504030 0.444578 12 1 0 0.187627 -1.109104 1.116006 13 6 0 0.970840 1.505511 0.446571 14 1 0 0.281399 1.125383 1.188213 15 1 0 0.992544 2.584464 0.399396 16 1 0 0.978220 -2.583467 0.438913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3237775 1.7092312 1.3130842 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2645179160 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000285 0.000103 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712327026449E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 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 0.000078527 0.000036842 0.000022819 2 1 -0.000079317 -0.000028065 -0.000045421 3 1 -0.000011597 -0.000009249 0.000005649 4 6 -0.000004223 -0.000005542 -0.000092652 5 1 -0.000009402 0.000009115 0.000011018 6 1 0.000008736 -0.000015732 0.000077878 7 6 -0.000063872 -0.000041039 -0.000015602 8 1 -0.000019740 0.000004846 -0.000019036 9 6 -0.000026614 0.000046623 0.000058582 10 1 0.000025841 -0.000005984 0.000025984 11 6 0.000001815 -0.000016839 -0.000050076 12 1 0.000022606 0.000006608 -0.000006124 13 6 0.000074714 0.000013630 0.000036520 14 1 0.000038879 0.000005673 0.000003743 15 1 -0.000038446 -0.000004750 -0.000022995 16 1 0.000002092 0.000003864 0.000009712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092652 RMS 0.000035770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046990 RMS 0.000019485 Search for a local minimum. Step number 13 out of a maximum of 86 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 9 10 11 12 13 DE= -6.66D-07 DEPred=-3.85D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.48D-02 DXMaxT set to 6.20D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00101 0.00720 0.00846 0.01365 Eigenvalues --- 0.01443 0.01835 0.02147 0.02227 0.02240 Eigenvalues --- 0.02590 0.02991 0.03397 0.03855 0.04685 Eigenvalues --- 0.06206 0.09955 0.12412 0.12829 0.14746 Eigenvalues --- 0.14897 0.15948 0.16000 0.16001 0.16017 Eigenvalues --- 0.16142 0.17530 0.21219 0.34294 0.34394 Eigenvalues --- 0.34585 0.35247 0.35327 0.35788 0.35867 Eigenvalues --- 0.35973 0.36048 0.36702 0.38463 0.56603 Eigenvalues --- 0.60452 0.63304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.51392259D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22916 -1.11269 -0.17180 -0.01394 0.06927 Iteration 1 RMS(Cart)= 0.00968821 RMS(Int)= 0.00005322 Iteration 2 RMS(Cart)= 0.00005564 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 -0.00002 -0.00012 -0.00007 -0.00020 2.04625 R2 2.04318 0.00002 0.00027 0.00006 0.00032 2.04351 R3 2.50841 -0.00001 -0.00013 0.00001 -0.00012 2.50829 R4 5.40314 0.00002 0.00687 0.00499 0.01188 5.41502 R5 4.86527 0.00001 -0.01858 -0.00762 -0.02622 4.83904 R6 2.04322 0.00002 0.00027 0.00006 0.00033 2.04355 R7 2.04654 -0.00003 -0.00008 -0.00004 -0.00012 2.04642 R8 5.38206 -0.00003 0.00325 0.00090 0.00417 5.38624 R9 4.99753 0.00003 -0.01130 -0.00191 -0.01323 4.98430 R10 2.06830 0.00000 0.00015 -0.00002 0.00013 2.06843 R11 2.77506 -0.00002 0.00000 -0.00017 -0.00017 2.77489 R12 2.52342 -0.00003 0.00021 -0.00011 0.00011 2.52353 R13 2.06825 0.00001 0.00016 0.00002 0.00018 2.06843 R14 2.52338 -0.00003 0.00014 -0.00011 0.00003 2.52341 R15 2.04421 -0.00002 -0.00015 -0.00008 -0.00024 2.04397 R16 2.04127 0.00000 0.00006 -0.00003 0.00003 2.04130 R17 2.04393 -0.00002 -0.00012 -0.00005 -0.00017 2.04375 R18 2.04129 0.00000 0.00007 -0.00003 0.00004 2.04132 A1 1.97514 -0.00001 0.00009 -0.00010 -0.00003 1.97511 A2 2.15093 0.00001 -0.00014 0.00019 0.00008 2.15101 A3 2.15712 -0.00001 0.00005 -0.00009 -0.00005 2.15706 A4 2.16053 -0.00003 0.00182 0.00038 0.00225 2.16278 A5 1.78580 -0.00003 0.00285 0.00096 0.00378 1.78958 A6 2.15698 0.00000 0.00002 -0.00011 -0.00011 2.15687 A7 2.15125 0.00000 -0.00010 0.00024 0.00018 2.15143 A8 1.97495 0.00000 0.00008 -0.00013 -0.00007 1.97489 A9 2.18995 0.00003 0.00422 0.00253 0.00680 2.19675 A10 1.81504 0.00004 0.00465 0.00268 0.00731 1.82235 A11 1.99557 0.00000 0.00004 0.00000 0.00002 1.99560 A12 2.10213 -0.00001 -0.00027 -0.00011 -0.00040 2.10173 A13 2.18548 0.00001 0.00022 0.00010 0.00037 2.18585 A14 1.99560 -0.00001 -0.00005 -0.00003 -0.00010 1.99550 A15 2.18537 0.00003 0.00035 0.00013 0.00052 2.18589 A16 2.10222 -0.00002 -0.00030 -0.00010 -0.00042 2.10180 A17 1.86768 -0.00001 0.00811 0.00425 0.01241 1.88009 A18 1.69046 0.00001 0.00257 0.00092 0.00352 1.69397 A19 2.15967 -0.00001 -0.00010 -0.00017 -0.00031 2.15936 A20 2.14799 0.00001 -0.00004 0.00015 0.00016 2.14815 A21 1.97552 0.00000 0.00014 0.00002 0.00015 1.97568 A22 1.83463 -0.00003 0.00580 0.00222 0.00807 1.84270 A23 1.65977 -0.00002 0.00061 -0.00093 -0.00030 1.65947 A24 2.15974 -0.00002 -0.00005 -0.00008 -0.00015 2.15959 A25 2.14789 0.00003 -0.00010 -0.00001 -0.00007 2.14781 A26 1.97555 0.00000 0.00015 0.00008 0.00022 1.97578 D1 -1.91623 -0.00001 -0.00382 -0.00287 -0.00672 -1.92295 D2 -1.80990 -0.00001 -0.00414 -0.00287 -0.00697 -1.81687 D3 1.22639 -0.00001 -0.00378 -0.00292 -0.00674 1.21964 D4 1.33272 -0.00001 -0.00411 -0.00293 -0.00699 1.32573 D5 3.14037 -0.00001 -0.00006 0.00008 0.00003 3.14039 D6 0.00145 -0.00003 0.00014 0.00011 0.00027 0.00171 D7 -0.00009 -0.00001 -0.00002 0.00002 0.00000 -0.00009 D8 -3.13901 -0.00002 0.00018 0.00005 0.00024 -3.13877 D9 -1.81264 0.00002 0.00438 0.00260 0.00687 -1.80578 D10 2.24176 0.00000 -0.00038 0.00034 0.00002 2.24177 D11 -1.24951 0.00000 0.00123 0.00038 0.00164 -1.24786 D12 -1.36703 0.00000 0.00068 -0.00006 0.00059 -1.36644 D13 1.89451 -0.00001 0.00142 0.00041 0.00186 1.89637 D14 1.77699 -0.00002 0.00087 -0.00004 0.00081 1.77780 D15 1.80366 -0.00003 -0.00401 -0.00188 -0.00579 1.79788 D16 -2.27582 -0.00001 -0.00186 -0.00158 -0.00347 -2.27929 D17 0.07287 0.00004 0.00499 0.00432 0.00931 0.08219 D18 -3.06748 0.00004 0.00474 0.00444 0.00918 -3.05830 D19 -3.06555 0.00004 0.00561 0.00449 0.01011 -3.05544 D20 0.07728 0.00005 0.00536 0.00461 0.00998 0.08726 D21 1.85871 -0.00001 0.00452 0.00069 0.00519 1.86390 D22 -3.13963 0.00001 -0.00040 0.00044 0.00006 -3.13957 D23 -0.00181 0.00003 -0.00075 0.00020 -0.00054 -0.00235 D24 -1.28623 -0.00001 0.00387 0.00052 0.00435 -1.28188 D25 -0.00139 0.00000 -0.00105 0.00026 -0.00078 -0.00217 D26 3.13643 0.00002 -0.00140 0.00003 -0.00138 3.13505 D27 1.21619 -0.00001 -0.00902 -0.00500 -0.01398 1.20221 D28 0.00081 0.00000 0.00099 -0.00030 0.00068 0.00149 D29 -3.14058 0.00000 0.00117 -0.00026 0.00091 -3.13968 D30 -1.92410 0.00000 -0.00927 -0.00488 -0.01412 -1.93822 D31 -3.13948 0.00001 0.00073 -0.00018 0.00054 -3.13894 D32 0.00232 0.00001 0.00091 -0.00015 0.00076 0.00308 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.035546 0.001800 NO RMS Displacement 0.009674 0.001200 NO Predicted change in Energy=-8.382604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478104 -0.671561 -0.365515 2 1 0 -1.660255 -1.263143 -0.757530 3 1 0 -3.300594 -1.271548 -0.000959 4 6 0 -2.468529 0.655453 -0.338197 5 1 0 -3.282543 1.251570 0.050963 6 1 0 -1.642922 1.251269 -0.707104 7 6 0 1.735530 0.737279 -0.183989 8 1 0 2.474061 1.185593 -0.856046 9 6 0 1.756777 -0.730676 -0.154220 10 1 0 2.560293 -1.182172 -0.744632 11 6 0 0.895683 -1.500317 0.516063 12 1 0 0.081842 -1.111625 1.113133 13 6 0 0.912433 1.510582 0.528605 14 1 0 0.165219 1.125433 1.209039 15 1 0 0.931339 2.589705 0.483707 16 1 0 0.944942 -2.579402 0.514866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082831 0.000000 3 H 1.081377 1.806428 0.000000 4 C 1.327329 2.123713 2.125887 0.000000 5 H 2.125796 3.099881 2.523717 1.081398 0.000000 6 H 2.124026 2.514977 3.100181 1.082920 1.806384 7 C 4.446627 3.982712 5.425074 4.207682 5.049827 8 H 5.311646 4.806099 6.333669 4.997840 5.827994 9 C 4.240561 3.510501 5.088520 4.450664 5.419054 10 H 5.078376 4.221345 5.908557 5.369461 6.379249 11 C 3.584196 2.865504 4.234193 4.085955 5.024617 12 H 2.988876 2.560711 3.564779 3.425393 4.246408 13 C 4.130004 3.995800 5.076444 3.593535 4.230018 14 H 3.563084 3.592360 4.384230 3.090542 3.639247 15 H 4.793885 4.806398 5.749211 3.996993 4.442372 16 H 4.016488 3.184114 4.472263 4.779517 5.723914 6 7 8 9 10 6 H 0.000000 7 C 3.457133 0.000000 8 H 4.120199 1.094566 0.000000 9 C 3.973882 1.468410 2.163132 0.000000 10 H 4.856960 2.163064 2.371953 1.094566 0.000000 11 C 3.938512 2.490432 3.404126 1.335331 2.112225 12 H 3.445481 2.799224 3.857148 2.134646 3.098224 13 C 2.850273 1.335394 2.112240 2.490463 3.404042 14 H 2.637577 2.134729 3.098217 2.799405 3.857234 15 H 3.136281 2.126975 2.479205 3.480406 4.288282 16 H 4.781662 3.480489 4.288682 2.127098 2.479506 11 12 13 14 15 11 C 0.000000 12 H 1.081625 0.000000 13 C 3.010972 2.812032 0.000000 14 H 2.812180 2.240665 1.081508 0.000000 15 H 4.090305 3.849372 1.080222 1.804754 0.000000 16 H 1.080210 1.804781 4.090137 3.849110 5.169219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.490587 -0.657405 -0.174519 2 1 0 -1.709802 -1.254901 -0.628277 3 1 0 -3.285190 -1.251491 0.255649 4 6 0 -2.471062 0.669587 -0.151847 5 1 0 -3.248223 1.271588 0.298750 6 1 0 -1.673720 1.259471 -0.586585 7 6 0 1.732433 0.726133 -0.330771 8 1 0 2.418130 1.168326 -1.060401 9 6 0 1.747319 -0.741848 -0.298569 10 1 0 2.498951 -1.199648 -0.949370 11 6 0 0.937412 -1.504617 0.439905 12 1 0 0.175644 -1.109542 1.098340 13 6 0 0.972841 1.506145 0.442455 14 1 0 0.279524 1.127189 1.180942 15 1 0 0.994495 2.585022 0.393111 16 1 0 0.980062 -2.583983 0.437910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3322224 1.6997030 1.3063635 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1956707934 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000308 0.000187 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712312098096E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 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 0.000001789 -0.000058469 0.000072394 2 1 -0.000055914 -0.000060849 -0.000077668 3 1 0.000047015 0.000032756 -0.000019170 4 6 -0.000090229 0.000103829 -0.000060113 5 1 0.000048247 -0.000029536 -0.000015628 6 1 0.000032123 -0.000002610 0.000069882 7 6 -0.000085822 0.000075905 0.000001649 8 1 -0.000028880 -0.000023650 -0.000019569 9 6 0.000018781 -0.000067319 0.000035577 10 1 0.000018594 0.000021827 0.000037089 11 6 0.000043395 0.000052115 -0.000065637 12 1 -0.000038631 0.000017114 0.000050017 13 6 0.000144730 -0.000065360 0.000004849 14 1 0.000012583 0.000002358 0.000042490 15 1 -0.000061687 -0.000019432 -0.000039564 16 1 -0.000006095 0.000021320 -0.000016598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144730 RMS 0.000051489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099439 RMS 0.000028695 Search for a local minimum. Step number 14 out of a maximum of 86 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 9 10 11 12 13 14 DE= -1.49D-06 DEPred=-8.38D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.0421D+00 1.4940D-01 Trust test= 1.78D+00 RLast= 4.98D-02 DXMaxT set to 6.20D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00083 0.00419 0.00781 0.01311 Eigenvalues --- 0.01394 0.01797 0.02132 0.02163 0.02237 Eigenvalues --- 0.02561 0.02989 0.03278 0.03847 0.04340 Eigenvalues --- 0.06453 0.09777 0.12319 0.13058 0.14888 Eigenvalues --- 0.14993 0.15956 0.16000 0.16001 0.16018 Eigenvalues --- 0.16368 0.18199 0.21214 0.34293 0.34364 Eigenvalues --- 0.34595 0.35254 0.35537 0.35867 0.35949 Eigenvalues --- 0.35972 0.36031 0.37766 0.41113 0.56647 Eigenvalues --- 0.60491 0.68498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.79961793D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54272 -0.54643 -0.80717 -0.38055 0.19143 Iteration 1 RMS(Cart)= 0.02603585 RMS(Int)= 0.00034176 Iteration 2 RMS(Cart)= 0.00041024 RMS(Int)= 0.00011850 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04625 0.00001 -0.00046 -0.00023 -0.00065 2.04560 R2 2.04351 -0.00006 0.00084 0.00009 0.00093 2.04444 R3 2.50829 0.00006 -0.00024 -0.00011 -0.00031 2.50798 R4 5.41502 0.00002 0.02258 0.01380 0.03616 5.45118 R5 4.83904 0.00001 -0.05261 -0.01450 -0.06691 4.77213 R6 2.04355 -0.00006 0.00084 0.00010 0.00094 2.04448 R7 2.04642 -0.00002 -0.00031 -0.00018 -0.00049 2.04593 R8 5.38624 -0.00003 0.00788 0.00282 0.01067 5.39691 R9 4.98430 0.00003 -0.02735 0.00018 -0.02714 4.95716 R10 2.06843 -0.00002 0.00034 0.00007 0.00042 2.06885 R11 2.77489 -0.00001 -0.00031 -0.00014 -0.00049 2.77441 R12 2.52353 -0.00010 0.00036 -0.00009 0.00022 2.52375 R13 2.06843 -0.00002 0.00042 0.00013 0.00055 2.06898 R14 2.52341 -0.00005 0.00019 -0.00008 0.00011 2.52352 R15 2.04397 0.00005 -0.00050 -0.00003 -0.00043 2.04354 R16 2.04130 -0.00002 0.00010 -0.00005 0.00005 2.04135 R17 2.04375 0.00002 -0.00038 -0.00006 -0.00047 2.04329 R18 2.04132 -0.00002 0.00012 -0.00003 0.00009 2.04141 A1 1.97511 0.00000 -0.00011 -0.00016 -0.00026 1.97485 A2 2.15101 0.00001 0.00022 0.00037 0.00058 2.15159 A3 2.15706 0.00000 -0.00011 -0.00021 -0.00032 2.15674 A4 2.16278 -0.00005 0.00453 0.00002 0.00436 2.16713 A5 1.78958 -0.00005 0.00768 0.00162 0.00955 1.79913 A6 2.15687 0.00001 -0.00022 -0.00023 -0.00043 2.15644 A7 2.15143 -0.00001 0.00039 0.00044 0.00077 2.15220 A8 1.97489 0.00000 -0.00017 -0.00021 -0.00034 1.97454 A9 2.19675 0.00004 0.01333 0.00566 0.01890 2.21565 A10 1.82235 0.00003 0.01444 0.00604 0.02038 1.84273 A11 1.99560 -0.00001 0.00015 -0.00002 0.00022 1.99582 A12 2.10173 0.00002 -0.00079 -0.00018 -0.00088 2.10085 A13 2.18585 -0.00001 0.00064 0.00020 0.00065 2.18650 A14 1.99550 -0.00001 -0.00013 -0.00007 -0.00012 1.99538 A15 2.18589 -0.00001 0.00100 0.00025 0.00109 2.18697 A16 2.10180 0.00002 -0.00087 -0.00018 -0.00097 2.10083 A17 1.88009 0.00002 0.02462 0.00873 0.03316 1.91325 A18 1.69397 -0.00001 0.00656 0.00271 0.00912 1.70309 A19 2.15936 0.00003 -0.00054 -0.00006 -0.00039 2.15898 A20 2.14815 -0.00002 0.00024 0.00000 0.00000 2.14814 A21 1.97568 -0.00001 0.00030 0.00006 0.00039 1.97607 A22 1.84270 0.00000 0.01622 0.00341 0.01951 1.86220 A23 1.65947 -0.00006 -0.00078 -0.00211 -0.00279 1.65668 A24 2.15959 0.00000 -0.00028 0.00000 -0.00033 2.15926 A25 2.14781 0.00001 -0.00014 -0.00015 -0.00020 2.14762 A26 1.97578 -0.00001 0.00041 0.00014 0.00052 1.97630 D1 -1.92295 -0.00002 -0.01313 -0.00637 -0.01939 -1.94234 D2 -1.81687 -0.00002 -0.01370 -0.00642 -0.02033 -1.83720 D3 1.21964 -0.00002 -0.01326 -0.00651 -0.01964 1.20000 D4 1.32573 -0.00002 -0.01382 -0.00656 -0.02058 1.30515 D5 3.14039 -0.00001 0.00011 0.00018 0.00025 3.14064 D6 0.00171 -0.00003 0.00050 0.00022 0.00064 0.00235 D7 -0.00009 -0.00001 -0.00003 0.00002 -0.00003 -0.00012 D8 -3.13877 -0.00003 0.00036 0.00006 0.00036 -3.13841 D9 -1.80578 -0.00001 0.01386 0.00553 0.01973 -1.78605 D10 2.24177 0.00001 0.00007 0.00060 0.00044 2.24221 D11 -1.24786 0.00001 0.00347 -0.00024 0.00324 -1.24462 D12 -1.36644 0.00001 0.00142 -0.00117 0.00024 -1.36619 D13 1.89637 -0.00001 0.00382 -0.00020 0.00360 1.89997 D14 1.77780 -0.00002 0.00178 -0.00113 0.00060 1.77840 D15 1.79788 0.00000 -0.01180 -0.00331 -0.01515 1.78273 D16 -2.27929 -0.00001 -0.00689 -0.00326 -0.01024 -2.28953 D17 0.08219 0.00004 0.01798 0.01126 0.02924 0.11143 D18 -3.05830 0.00005 0.01791 0.01145 0.02939 -3.02891 D19 -3.05544 0.00005 0.01938 0.01177 0.03109 -3.02435 D20 0.08726 0.00005 0.01930 0.01195 0.03124 0.11850 D21 1.86390 -0.00003 0.01055 0.00004 0.01066 1.87456 D22 -3.13957 0.00001 0.00002 0.00070 0.00067 -3.13891 D23 -0.00235 0.00004 -0.00090 0.00023 -0.00067 -0.00302 D24 -1.28188 -0.00003 0.00907 -0.00049 0.00871 -1.27318 D25 -0.00217 0.00001 -0.00146 0.00017 -0.00129 -0.00346 D26 3.13505 0.00004 -0.00237 -0.00030 -0.00263 3.13242 D27 1.20221 0.00001 -0.02771 -0.01122 -0.03923 1.16298 D28 0.00149 -0.00001 0.00128 -0.00023 0.00118 0.00267 D29 -3.13968 -0.00001 0.00151 -0.00043 0.00107 -3.13861 D30 -1.93822 0.00001 -0.02779 -0.01102 -0.03907 -1.97729 D31 -3.13894 0.00000 0.00120 -0.00004 0.00134 -3.13760 D32 0.00308 0.00000 0.00143 -0.00023 0.00123 0.00431 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.097716 0.001800 NO RMS Displacement 0.025946 0.001200 NO Predicted change in Energy=-2.645217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502120 -0.672708 -0.361772 2 1 0 -1.686945 -1.266329 -0.755318 3 1 0 -3.329657 -1.270698 -0.003960 4 6 0 -2.485073 0.653821 -0.324415 5 1 0 -3.297475 1.251526 0.067053 6 1 0 -1.655719 1.248232 -0.686350 7 6 0 1.752696 0.737588 -0.182928 8 1 0 2.495329 1.184793 -0.851554 9 6 0 1.781035 -0.729709 -0.141612 10 1 0 2.609551 -1.180637 -0.697437 11 6 0 0.899614 -1.500865 0.500014 12 1 0 0.060418 -1.113587 1.061424 13 6 0 0.920675 1.512985 0.517139 14 1 0 0.169573 1.129715 1.193951 15 1 0 0.936792 2.591883 0.465194 16 1 0 0.956475 -2.579570 0.508757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082485 0.000000 3 H 1.081869 1.806394 0.000000 4 C 1.327164 2.123597 2.125979 0.000000 5 H 2.125831 3.099951 2.523429 1.081894 0.000000 6 H 2.124089 2.515700 3.100440 1.082658 1.806375 7 C 4.486020 4.021747 5.467683 4.240958 5.082406 8 H 5.353942 4.848575 6.377955 5.036289 5.865567 9 C 4.289188 3.562511 5.141088 4.488568 5.455281 10 H 5.147800 4.297741 5.980235 5.427668 6.433725 11 C 3.605595 2.884641 4.265407 4.096152 5.037725 12 H 2.964196 2.525304 3.557012 3.394673 4.225870 13 C 4.155149 4.017888 5.107422 3.611855 4.250145 14 H 3.578679 3.603796 4.409262 3.095005 3.647624 15 H 4.813267 4.822805 5.774273 4.011075 4.459158 16 H 4.044233 3.210944 4.510760 4.795127 5.741819 6 7 8 9 10 6 H 0.000000 7 C 3.483028 0.000000 8 H 4.154819 1.094786 0.000000 9 C 4.002532 1.468152 2.163227 0.000000 10 H 4.908366 2.162986 2.373196 1.094859 0.000000 11 C 3.936334 2.490950 3.403793 1.335391 2.111947 12 H 3.402650 2.799834 3.856271 2.134287 3.097768 13 C 2.855922 1.335513 2.112005 2.490752 3.403395 14 H 2.623218 2.134441 3.097784 2.799642 3.855978 15 H 3.138880 2.127010 2.478460 3.480507 4.287393 16 H 4.785802 3.480795 4.288234 2.127173 2.478826 11 12 13 14 15 11 C 0.000000 12 H 1.081395 0.000000 13 C 3.013972 2.816943 0.000000 14 H 2.816818 2.249863 1.081260 0.000000 15 H 4.093065 3.854092 1.080268 1.804895 0.000000 16 H 1.080237 1.804845 4.092720 3.853245 5.171673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.515930 -0.655602 -0.176299 2 1 0 -1.737273 -1.256399 -0.628526 3 1 0 -3.318068 -1.246399 0.245571 4 6 0 -2.486701 0.670875 -0.145170 5 1 0 -3.262724 1.275729 0.304759 6 1 0 -1.683091 1.258066 -0.571276 7 6 0 1.750040 0.723991 -0.326615 8 1 0 2.442814 1.163670 -1.051393 9 6 0 1.771051 -0.743340 -0.282238 10 1 0 2.551679 -1.202047 -0.897806 11 6 0 0.935548 -1.506025 0.427349 12 1 0 0.144245 -1.110870 1.049530 13 6 0 0.979186 1.507628 0.431864 14 1 0 0.279043 1.131969 1.165215 15 1 0 0.998943 2.586213 0.374921 16 1 0 0.985271 -2.585086 0.435666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3543038 1.6747097 1.2889097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0131174113 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 0.000685 0.000549 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712269842010E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0034 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 -0.000239653 -0.000301900 0.000229337 2 1 0.000031467 -0.000136877 -0.000179339 3 1 0.000206119 0.000147663 -0.000092491 4 6 -0.000352717 0.000373277 0.000058449 5 1 0.000204551 -0.000140156 -0.000094840 6 1 0.000134806 0.000036057 0.000026321 7 6 -0.000121537 0.000386605 0.000018154 8 1 -0.000074721 -0.000112395 -0.000007620 9 6 0.000120949 -0.000381733 0.000008585 10 1 -0.000029106 0.000108370 0.000083003 11 6 0.000146805 0.000216451 -0.000144763 12 1 -0.000144445 0.000046048 0.000144422 13 6 0.000308573 -0.000223600 -0.000075688 14 1 -0.000059355 -0.000010724 0.000136621 15 1 -0.000105888 -0.000052293 -0.000064904 16 1 -0.000025849 0.000045207 -0.000045248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386605 RMS 0.000169301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269872 RMS 0.000083915 Search for a local minimum. Step number 15 out of a maximum of 86 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 10 11 12 13 14 15 DE= -4.23D-06 DEPred=-2.65D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.0421D+00 4.0668D-01 Trust test= 1.60D+00 RLast= 1.36D-01 DXMaxT set to 6.20D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00073 0.00322 0.00769 0.01206 Eigenvalues --- 0.01390 0.01794 0.02023 0.02154 0.02238 Eigenvalues --- 0.02546 0.02985 0.03222 0.03800 0.04223 Eigenvalues --- 0.06675 0.09664 0.12368 0.13180 0.14892 Eigenvalues --- 0.15032 0.15974 0.16000 0.16001 0.16021 Eigenvalues --- 0.16588 0.18821 0.21272 0.34299 0.34357 Eigenvalues --- 0.34599 0.35180 0.35486 0.35867 0.35963 Eigenvalues --- 0.35974 0.36251 0.38002 0.47785 0.56632 Eigenvalues --- 0.60558 0.84232 Eigenvalue 1 is 6.97D-05 Eigenvector: R5 D27 D30 A17 D20 1 -0.51452 -0.28930 -0.28558 0.24178 0.22956 R4 D19 R9 D18 D17 1 0.22800 0.22603 -0.22359 0.21903 0.21550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.23222894D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.77377 5.40586 0.00000 -4.12512 0.49302 Iteration 1 RMS(Cart)= 0.01288429 RMS(Int)= 0.00035932 Iteration 2 RMS(Cart)= 0.00009285 RMS(Int)= 0.00035198 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04560 0.00013 0.00009 -0.00076 -0.00056 2.04504 R2 2.04444 -0.00027 0.00015 0.00078 0.00093 2.04537 R3 2.50798 0.00022 -0.00048 0.00023 -0.00016 2.50782 R4 5.45118 0.00003 -0.01378 0.03510 0.02074 5.47192 R5 4.77213 0.00001 -0.01885 -0.01038 -0.02867 4.74347 R6 2.04448 -0.00027 0.00013 0.00080 0.00094 2.04542 R7 2.04593 0.00007 0.00022 -0.00071 -0.00050 2.04543 R8 5.39691 -0.00004 -0.00467 0.01437 0.00957 5.40648 R9 4.95716 0.00004 -0.02639 0.01497 -0.01126 4.94590 R10 2.06885 -0.00009 -0.00004 0.00038 0.00034 2.06918 R11 2.77441 0.00004 0.00057 -0.00112 -0.00064 2.77376 R12 2.52375 -0.00024 0.00057 -0.00039 0.00007 2.52382 R13 2.06898 -0.00011 -0.00007 0.00055 0.00048 2.06947 R14 2.52352 -0.00014 0.00025 -0.00015 0.00012 2.52364 R15 2.04354 0.00019 -0.00048 -0.00012 -0.00030 2.04324 R16 2.04135 -0.00005 0.00014 -0.00013 0.00001 2.04136 R17 2.04329 0.00013 -0.00003 -0.00042 -0.00048 2.04281 R18 2.04141 -0.00005 0.00010 -0.00004 0.00006 2.04147 A1 1.97485 0.00001 0.00027 -0.00066 -0.00034 1.97452 A2 2.15159 -0.00002 -0.00047 0.00120 0.00063 2.15222 A3 2.15674 0.00001 0.00020 -0.00055 -0.00029 2.15645 A4 2.16713 -0.00007 0.00441 -0.00160 0.00222 2.16935 A5 1.79913 -0.00011 0.00215 0.00257 0.00543 1.80456 A6 2.15644 0.00003 0.00010 -0.00054 -0.00033 2.15611 A7 2.15220 -0.00005 -0.00035 0.00125 0.00068 2.15287 A8 1.97454 0.00002 0.00025 -0.00071 -0.00035 1.97420 A9 2.21565 0.00004 0.00043 0.00865 0.00869 2.22433 A10 1.84273 0.00001 -0.00007 0.01013 0.00988 1.85261 A11 1.99582 -0.00007 0.00004 0.00009 0.00040 1.99622 A12 2.10085 0.00010 -0.00038 -0.00065 -0.00075 2.10010 A13 2.18650 -0.00003 0.00035 0.00055 0.00035 2.18685 A14 1.99538 -0.00003 0.00004 -0.00022 0.00005 1.99543 A15 2.18697 -0.00008 0.00037 0.00085 0.00076 2.18774 A16 2.10083 0.00011 -0.00041 -0.00063 -0.00081 2.10002 A17 1.91325 0.00008 0.00413 0.01242 0.01595 1.92919 A18 1.70309 -0.00006 -0.00118 0.00549 0.00384 1.70694 A19 2.15898 0.00009 -0.00090 0.00018 -0.00007 2.15891 A20 2.14814 -0.00007 0.00106 -0.00048 -0.00018 2.14796 A21 1.97607 -0.00002 -0.00016 0.00030 0.00025 1.97631 A22 1.86220 0.00005 0.00745 0.00304 0.01005 1.87225 A23 1.65668 -0.00012 0.00160 -0.00298 -0.00121 1.65548 A24 2.15926 0.00005 -0.00022 -0.00010 -0.00031 2.15895 A25 2.14762 -0.00001 0.00030 -0.00038 -0.00002 2.14759 A26 1.97630 -0.00004 -0.00008 0.00048 0.00033 1.97663 D1 -1.94234 -0.00004 0.00087 -0.01041 -0.00919 -1.95153 D2 -1.83720 -0.00003 0.00139 -0.01044 -0.00967 -1.84687 D3 1.20000 -0.00004 0.00135 -0.01123 -0.00951 1.19049 D4 1.30515 -0.00004 0.00187 -0.01126 -0.00999 1.29515 D5 3.14064 0.00000 -0.00053 0.00095 0.00034 3.14098 D6 0.00235 -0.00004 0.00016 0.00026 0.00023 0.00259 D7 -0.00012 -0.00001 0.00001 0.00004 -0.00002 -0.00014 D8 -3.13841 -0.00005 0.00069 -0.00065 -0.00012 -3.13853 D9 -1.78605 -0.00008 -0.00056 0.01018 0.01069 -1.77536 D10 2.24221 -0.00001 -0.00009 0.00187 0.00106 2.24327 D11 -1.24462 0.00003 0.00354 -0.00111 0.00237 -1.24225 D12 -1.36619 0.00003 0.00349 -0.00266 0.00091 -1.36529 D13 1.89997 -0.00001 0.00416 -0.00173 0.00227 1.90224 D14 1.77840 -0.00001 0.00411 -0.00329 0.00081 1.77921 D15 1.78273 0.00005 -0.00278 -0.00515 -0.00833 1.77440 D16 -2.28953 0.00000 0.00041 -0.00587 -0.00553 -2.29506 D17 0.11143 0.00006 -0.00714 0.01984 0.01267 0.12410 D18 -3.02891 0.00007 -0.00677 0.01941 0.01272 -3.01620 D19 -3.02435 0.00006 -0.00785 0.02162 0.01362 -3.01073 D20 0.11850 0.00007 -0.00748 0.02119 0.01366 0.13216 D21 1.87456 -0.00006 0.00756 -0.00148 0.00634 1.88090 D22 -3.13891 0.00002 -0.00067 0.00133 0.00047 -3.13844 D23 -0.00302 0.00006 -0.00014 0.00023 0.00008 -0.00294 D24 -1.27318 -0.00007 0.00831 -0.00335 0.00535 -1.26783 D25 -0.00346 0.00002 0.00007 -0.00054 -0.00053 -0.00399 D26 3.13242 0.00006 0.00061 -0.00164 -0.00091 3.13151 D27 1.16298 0.00004 -0.00030 -0.01775 -0.01888 1.14410 D28 0.00267 -0.00003 -0.00037 0.00076 0.00076 0.00343 D29 -3.13861 -0.00003 0.00012 0.00020 0.00028 -3.13833 D30 -1.97729 0.00005 0.00010 -0.01821 -0.01883 -1.99612 D31 -3.13760 -0.00002 0.00003 0.00030 0.00081 -3.13679 D32 0.00431 -0.00002 0.00052 -0.00026 0.00033 0.00464 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.047109 0.001800 NO RMS Displacement 0.012860 0.001200 NO Predicted change in Energy=-7.908423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514546 -0.673210 -0.359929 2 1 0 -1.700906 -1.268016 -0.754049 3 1 0 -3.344488 -1.270283 -0.004673 4 6 0 -2.494191 0.653060 -0.318217 5 1 0 -3.306044 1.251511 0.074616 6 1 0 -1.663483 1.247014 -0.676987 7 6 0 1.761919 0.737674 -0.181880 8 1 0 2.507341 1.184580 -0.847890 9 6 0 1.793032 -0.729070 -0.135333 10 1 0 2.632826 -1.179870 -0.674593 11 6 0 0.902342 -1.501226 0.492268 12 1 0 0.051612 -1.115027 1.036495 13 6 0 0.925246 1.514191 0.511437 14 1 0 0.171632 1.131850 1.185572 15 1 0 0.940258 2.592971 0.456173 16 1 0 0.962622 -2.579710 0.505176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082189 0.000000 3 H 1.082362 1.806358 0.000000 4 C 1.327082 2.123625 2.126161 0.000000 5 H 2.125994 3.100189 2.523332 1.082390 0.000000 6 H 2.124170 2.516489 3.100737 1.082393 1.806360 7 C 4.506711 4.042441 5.489871 4.259134 5.100399 8 H 5.376694 4.871691 6.401661 5.057508 5.886505 9 C 4.313791 3.588994 5.167601 4.508217 5.474245 10 H 5.181810 4.335356 6.015417 5.456459 6.460891 11 C 3.617592 2.895617 4.282038 4.102959 5.046039 12 H 2.954720 2.510134 3.555507 3.382675 4.218953 13 C 4.168473 4.029740 5.123503 3.622488 4.261881 14 H 3.586414 3.609416 4.421541 3.097941 3.652776 15 H 4.823861 4.831936 5.787587 4.019749 4.469473 16 H 4.058799 3.224992 4.530535 4.803992 5.751969 6 7 8 9 10 6 H 0.000000 7 C 3.498276 0.000000 8 H 4.174790 1.094965 0.000000 9 C 4.018183 1.467813 2.163338 0.000000 10 H 4.934373 2.162920 2.374111 1.095114 0.000000 11 C 3.937441 2.491189 3.403762 1.335454 2.111731 12 H 3.384791 2.800373 3.856125 2.134172 3.097530 13 C 2.860988 1.335548 2.111738 2.490700 3.403008 14 H 2.617257 2.134083 3.097302 2.799420 3.855093 15 H 3.142470 2.127056 2.477881 3.480383 4.286928 16 H 4.789338 3.480798 4.287985 2.127134 2.478101 11 12 13 14 15 11 C 0.000000 12 H 1.081238 0.000000 13 C 3.015565 2.819877 0.000000 14 H 2.819166 2.255013 1.081007 0.000000 15 H 4.094532 3.856905 1.080300 1.804905 0.000000 16 H 1.080244 1.804864 4.094076 3.855422 5.172961 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.529075 -0.654736 -0.176804 2 1 0 -1.751724 -1.257267 -0.628265 3 1 0 -3.334669 -1.244042 0.241817 4 6 0 -2.495554 0.671464 -0.141956 5 1 0 -3.271192 1.277621 0.308074 6 1 0 -1.689483 1.257635 -0.564126 7 6 0 1.759362 0.722940 -0.324323 8 1 0 2.456304 1.161708 -1.045920 9 6 0 1.782690 -0.743840 -0.274451 10 1 0 2.576370 -1.203064 -0.873167 11 6 0 0.935542 -1.506828 0.420980 12 1 0 0.130835 -1.112099 1.025721 13 6 0 0.982790 1.508361 0.426502 14 1 0 0.278779 1.134248 1.156559 15 1 0 1.001850 2.586798 0.366021 16 1 0 0.988398 -2.585704 0.433599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3650719 1.6615036 1.2797920 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9136442933 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000277 0.000249 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712271266736E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0034 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 -0.000488930 -0.000450751 0.000376798 2 1 0.000120240 -0.000183833 -0.000254149 3 1 0.000367532 0.000273854 -0.000171590 4 6 -0.000603210 0.000529435 0.000196323 5 1 0.000362537 -0.000265134 -0.000182539 6 1 0.000231605 0.000071518 -0.000024745 7 6 -0.000088286 0.000675054 -0.000011651 8 1 -0.000106814 -0.000191836 -0.000000028 9 6 0.000207885 -0.000709705 -0.000008501 10 1 -0.000078733 0.000180740 0.000119522 11 6 0.000210852 0.000315759 -0.000228156 12 1 -0.000202727 0.000070689 0.000201418 13 6 0.000374209 -0.000263018 -0.000127729 14 1 -0.000152534 -0.000028940 0.000229263 15 1 -0.000117918 -0.000073021 -0.000070061 16 1 -0.000035709 0.000049189 -0.000044175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709705 RMS 0.000275398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489207 RMS 0.000129963 Search for a local minimum. Step number 16 out of a maximum of 86 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 10 11 12 13 14 15 16 DE= 1.42D-07 DEPred=-7.91D-07 R=-1.80D-01 Trust test=-1.80D-01 RLast= 6.43D-02 DXMaxT set to 3.10D-01 ITU= -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00066 0.00200 0.00755 0.01091 Eigenvalues --- 0.01392 0.01795 0.01924 0.02152 0.02233 Eigenvalues --- 0.02530 0.02980 0.03171 0.03743 0.04144 Eigenvalues --- 0.05979 0.09594 0.12410 0.13090 0.14846 Eigenvalues --- 0.14899 0.15958 0.15994 0.16000 0.16024 Eigenvalues --- 0.16044 0.17573 0.21218 0.34210 0.34364 Eigenvalues --- 0.34470 0.35143 0.35176 0.35572 0.35867 Eigenvalues --- 0.35969 0.35978 0.37736 0.38662 0.56830 Eigenvalues --- 0.60606 0.64404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.95918543D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.31968 -8.64140 0.00000 12.89460 -8.57288 Iteration 1 RMS(Cart)= 0.01533217 RMS(Int)= 0.00061227 Iteration 2 RMS(Cart)= 0.00018532 RMS(Int)= 0.00059469 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00059469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04504 0.00024 0.00083 -0.00088 -0.00026 2.04479 R2 2.04537 -0.00049 -0.00003 -0.00006 -0.00008 2.04528 R3 2.50782 0.00027 0.00016 -0.00023 -0.00026 2.50756 R4 5.47192 0.00003 -0.09123 0.07683 -0.01333 5.45859 R5 4.74347 0.00001 0.09716 -0.04149 0.05462 4.79809 R6 2.04542 -0.00048 -0.00006 -0.00007 -0.00013 2.04529 R7 2.04543 0.00017 0.00031 -0.00044 -0.00014 2.04529 R8 5.40648 -0.00005 -0.02088 0.03094 0.01014 5.41663 R9 4.94590 0.00004 0.00200 0.01598 0.01786 4.96376 R10 2.06918 -0.00015 -0.00022 0.00014 -0.00007 2.06911 R11 2.77376 0.00018 0.00049 -0.00017 0.00052 2.77428 R12 2.52382 -0.00025 0.00029 -0.00003 0.00048 2.52430 R13 2.06947 -0.00019 -0.00033 0.00021 -0.00012 2.06934 R14 2.52364 -0.00021 0.00080 -0.00104 -0.00024 2.52341 R15 2.04324 0.00027 0.00082 -0.00104 -0.00070 2.04254 R16 2.04136 -0.00005 0.00000 0.00015 0.00015 2.04151 R17 2.04281 0.00026 0.00014 0.00010 0.00034 2.04315 R18 2.04147 -0.00007 0.00007 -0.00007 0.00000 2.04147 A1 1.97452 0.00002 0.00046 -0.00095 -0.00049 1.97403 A2 2.15222 -0.00003 -0.00123 0.00230 0.00106 2.15328 A3 2.15645 0.00001 0.00077 -0.00135 -0.00058 2.15587 A4 2.16935 -0.00006 -0.00015 -0.00084 -0.00008 2.16927 A5 1.80456 -0.00012 -0.01086 0.00920 -0.00291 1.80165 A6 2.15611 0.00004 0.00110 -0.00167 -0.00067 2.15545 A7 2.15287 -0.00007 -0.00192 0.00284 0.00111 2.15398 A8 1.97420 0.00003 0.00083 -0.00117 -0.00044 1.97375 A9 2.22433 0.00004 -0.03675 0.02300 -0.01325 2.21108 A10 1.85261 -0.00001 -0.03945 0.02638 -0.01262 1.83999 A11 1.99622 -0.00012 0.00115 -0.00095 -0.00026 1.99596 A12 2.10010 0.00016 0.00090 -0.00068 -0.00024 2.09986 A13 2.18685 -0.00004 -0.00203 0.00162 0.00051 2.18736 A14 1.99543 -0.00005 0.00114 -0.00067 0.00009 1.99552 A15 2.18774 -0.00013 -0.00204 0.00157 0.00030 2.18803 A16 2.10002 0.00018 0.00090 -0.00090 -0.00039 2.09963 A17 1.92919 0.00011 -0.05611 0.03659 -0.01859 1.91061 A18 1.70694 -0.00008 -0.02192 0.01196 -0.00921 1.69773 A19 2.15891 0.00011 0.00183 -0.00183 -0.00110 2.15781 A20 2.14796 -0.00009 -0.00115 0.00136 0.00153 2.14949 A21 1.97631 -0.00002 -0.00068 0.00047 -0.00043 1.97588 A22 1.87225 0.00007 -0.02146 0.01463 -0.00617 1.86609 A23 1.65548 -0.00014 0.00913 -0.00736 0.00128 1.65675 A24 2.15895 0.00009 0.00025 0.00003 0.00044 2.15939 A25 2.14759 -0.00004 0.00085 -0.00065 -0.00007 2.14753 A26 1.97663 -0.00005 -0.00108 0.00061 -0.00036 1.97626 D1 -1.95153 -0.00004 0.04020 -0.02783 0.01180 -1.93973 D2 -1.84687 -0.00005 0.04204 -0.03002 0.01302 -1.83385 D3 1.19049 -0.00004 0.04046 -0.02751 0.01235 1.20285 D4 1.29515 -0.00005 0.04230 -0.02970 0.01357 1.30872 D5 3.14098 -0.00001 -0.00036 -0.00033 -0.00054 3.14043 D6 0.00259 -0.00006 -0.00174 0.00097 -0.00045 0.00213 D7 -0.00014 -0.00001 -0.00007 0.00002 0.00006 -0.00008 D8 -3.13853 -0.00005 -0.00145 0.00133 0.00015 -3.13838 D9 -1.77536 -0.00012 -0.03441 0.02670 -0.00945 -1.78482 D10 2.24327 -0.00003 0.00152 0.00000 0.00285 2.24612 D11 -1.24225 0.00004 0.00315 -0.00001 0.00307 -1.23918 D12 -1.36529 0.00003 0.00894 -0.00491 0.00408 -1.36120 D13 1.90224 0.00000 0.00190 0.00117 0.00315 1.90539 D14 1.77921 -0.00001 0.00769 -0.00373 0.00416 1.78337 D15 1.77440 0.00009 0.02154 -0.01792 0.00394 1.77834 D16 -2.29506 0.00001 0.01918 -0.01700 0.00236 -2.29270 D17 0.12410 0.00007 -0.07376 0.04755 -0.02618 0.09791 D18 -3.01620 0.00008 -0.07368 0.04836 -0.02551 -3.04170 D19 -3.01073 0.00006 -0.07836 0.04948 -0.02863 -3.03936 D20 0.13216 0.00008 -0.07828 0.05029 -0.02795 0.10421 D21 1.88090 -0.00009 -0.00206 0.00167 -0.00074 1.88017 D22 -3.13844 0.00002 -0.00260 0.00298 0.00061 -3.13783 D23 -0.00294 0.00006 0.00232 0.00017 0.00246 -0.00049 D24 -1.26783 -0.00008 0.00280 -0.00037 0.00184 -1.26599 D25 -0.00399 0.00003 0.00226 0.00094 0.00319 -0.00080 D26 3.13151 0.00006 0.00718 -0.00187 0.00504 3.13654 D27 1.14410 0.00005 0.07360 -0.04956 0.02556 1.16966 D28 0.00343 -0.00005 -0.00086 -0.00216 -0.00374 -0.00031 D29 -3.13833 -0.00003 -0.00293 0.00051 -0.00232 -3.14064 D30 -1.99612 0.00006 0.07369 -0.04871 0.02627 -1.96985 D31 -3.13679 -0.00003 -0.00078 -0.00131 -0.00302 -3.13981 D32 0.00464 -0.00002 -0.00284 0.00136 -0.00160 0.00303 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.066655 0.001800 NO RMS Displacement 0.015372 0.001200 NO Predicted change in Energy=-1.193648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503442 -0.672163 -0.360963 2 1 0 -1.688246 -1.266006 -0.752940 3 1 0 -3.329878 -1.270817 -0.000370 4 6 0 -2.490049 0.654294 -0.327656 5 1 0 -3.304689 1.250271 0.062978 6 1 0 -1.663815 1.251323 -0.691401 7 6 0 1.757071 0.737341 -0.179297 8 1 0 2.504818 1.185288 -0.841927 9 6 0 1.781496 -0.730097 -0.143150 10 1 0 2.604573 -1.181716 -0.706814 11 6 0 0.903020 -1.502051 0.501420 12 1 0 0.070774 -1.114310 1.071767 13 6 0 0.922079 1.513340 0.517106 14 1 0 0.166345 1.130557 1.188899 15 1 0 0.939564 2.592276 0.465742 16 1 0 0.955548 -2.581090 0.504789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082054 0.000000 3 H 1.082317 1.805918 0.000000 4 C 1.326943 2.123983 2.125672 0.000000 5 H 2.125436 3.100042 2.522010 1.082323 0.000000 6 H 2.124608 2.518199 3.100722 1.082320 1.805978 7 C 4.491289 4.026496 5.471906 4.250522 5.093447 8 H 5.363219 4.857834 6.386262 5.049270 5.879919 9 C 4.290862 3.563447 5.141878 4.494072 5.462017 10 H 5.145005 4.293894 5.977015 5.428616 6.436344 11 C 3.610596 2.888563 4.268804 4.104888 5.047012 12 H 2.979059 2.539039 3.569090 3.412354 4.242953 13 C 4.157117 4.018903 5.108664 3.618591 4.259226 14 H 3.574861 3.599133 4.405058 3.095674 3.651042 15 H 4.816046 4.824615 5.776581 4.018396 4.469550 16 H 4.044519 3.209513 4.509642 4.799251 5.746664 6 7 8 9 10 6 H 0.000000 7 C 3.496982 0.000000 8 H 4.171872 1.094925 0.000000 9 C 4.012078 1.468086 2.163373 0.000000 10 H 4.913151 2.163173 2.372956 1.095050 0.000000 11 C 3.948738 2.491517 3.404722 1.335330 2.111334 12 H 3.422539 2.799530 3.856805 2.133123 3.096456 13 C 2.866355 1.335800 2.111788 2.491495 3.404717 14 H 2.626708 2.134710 3.097694 2.800911 3.858147 15 H 3.148764 2.127247 2.477828 3.481058 4.288376 16 H 4.793675 3.481724 4.289463 2.127955 2.479015 11 12 13 14 15 11 C 0.000000 12 H 1.080867 0.000000 13 C 3.015493 2.817253 0.000000 14 H 2.818855 2.249951 1.081186 0.000000 15 H 4.094646 3.854976 1.080300 1.804840 0.000000 16 H 1.080322 1.804365 4.094586 3.855798 5.173539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.517278 -0.656302 -0.174563 2 1 0 -1.738348 -1.256807 -0.625676 3 1 0 -3.317617 -1.248277 0.250210 4 6 0 -2.492697 0.670125 -0.146930 5 1 0 -3.271160 1.272757 0.302793 6 1 0 -1.692809 1.260467 -0.574825 7 6 0 1.753784 0.724777 -0.323993 8 1 0 2.451583 1.165701 -1.043384 9 6 0 1.771299 -0.742681 -0.284783 10 1 0 2.545887 -1.201521 -0.908171 11 6 0 0.939654 -1.506768 0.427708 12 1 0 0.156017 -1.111722 1.058678 13 6 0 0.979590 1.508457 0.431541 14 1 0 0.274954 1.132777 1.160455 15 1 0 1.000156 2.587095 0.375288 16 1 0 0.985223 -2.586125 0.430754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3511938 1.6701748 1.2859747 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9629318880 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000381 -0.000495 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712348843232E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0034 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 -0.000536211 -0.000613499 0.000339162 2 1 0.000231567 -0.000148364 -0.000241548 3 1 0.000333570 0.000228275 -0.000143252 4 6 -0.000619295 0.000706448 0.000198660 5 1 0.000327068 -0.000203195 -0.000149071 6 1 0.000278159 0.000011797 -0.000037198 7 6 -0.000316746 0.000643550 0.000179039 8 1 -0.000106073 -0.000181925 0.000003675 9 6 0.000334510 -0.000501090 -0.000154596 10 1 -0.000050965 0.000197792 0.000068481 11 6 0.000167219 0.000247859 -0.000074119 12 1 -0.000442193 0.000086078 0.000274394 13 6 0.000462996 -0.000485772 -0.000301807 14 1 -0.000090932 -0.000037355 0.000116778 15 1 -0.000034788 -0.000080181 -0.000001860 16 1 0.000062113 0.000129583 -0.000076738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706448 RMS 0.000298066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623170 RMS 0.000157196 Search for a local minimum. Step number 17 out of a maximum of 86 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 10 11 12 13 14 15 16 17 DE= 7.76D-06 DEPred=-1.19D-05 R=-6.50D-01 Trust test=-6.50D-01 RLast= 9.79D-02 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00058 0.00090 0.00758 0.01259 Eigenvalues --- 0.01405 0.01794 0.01950 0.02173 0.02256 Eigenvalues --- 0.02517 0.02982 0.03132 0.03738 0.04397 Eigenvalues --- 0.05745 0.09510 0.12418 0.13762 0.14650 Eigenvalues --- 0.15170 0.15947 0.15981 0.16001 0.16015 Eigenvalues --- 0.16588 0.17320 0.21234 0.32987 0.34329 Eigenvalues --- 0.34546 0.34791 0.35434 0.35827 0.35872 Eigenvalues --- 0.35963 0.36177 0.37505 0.41257 0.59367 Eigenvalues --- 0.60798 0.83534 Eigenvalue 1 is 3.79D-05 Eigenvector: R5 D19 D20 D17 D18 1 0.52688 -0.30110 -0.30081 -0.28295 -0.28265 D30 D27 A17 R4 D4 1 0.26478 0.26448 -0.19350 -0.15487 0.14698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.08175912D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.45174 1.70252 -1.60378 0.00000 2.35300 Iteration 1 RMS(Cart)= 0.02912134 RMS(Int)= 0.00067135 Iteration 2 RMS(Cart)= 0.00056435 RMS(Int)= 0.00049818 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00049818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04479 0.00028 0.00306 -0.00038 0.00258 2.04737 R2 2.04528 -0.00043 -0.00344 0.00106 -0.00238 2.04290 R3 2.50756 0.00045 0.00178 0.00003 0.00180 2.50935 R4 5.45859 0.00003 -0.09591 0.08570 -0.00937 5.44922 R5 4.79809 -0.00003 0.10670 -0.19271 -0.08687 4.71122 R6 2.04529 -0.00041 -0.00337 0.00116 -0.00221 2.04309 R7 2.04529 0.00019 0.00216 -0.00036 0.00188 2.04717 R8 5.41663 -0.00003 -0.06697 -0.00693 -0.07370 5.34293 R9 4.96376 0.00001 0.05964 -0.05533 0.00411 4.96787 R10 2.06911 -0.00015 -0.00135 0.00066 -0.00069 2.06842 R11 2.77428 -0.00008 0.00075 -0.00134 -0.00058 2.77370 R12 2.52430 -0.00062 -0.00199 -0.00070 -0.00259 2.52171 R13 2.06934 -0.00016 -0.00178 0.00092 -0.00087 2.06848 R14 2.52341 -0.00005 0.00016 0.00067 0.00075 2.52416 R15 2.04254 0.00048 0.00352 0.00093 0.00407 2.04661 R16 2.04151 -0.00013 -0.00057 -0.00024 -0.00080 2.04071 R17 2.04315 0.00016 0.00103 -0.00119 -0.00009 2.04305 R18 2.04147 -0.00008 -0.00034 0.00011 -0.00022 2.04125 A1 1.97403 0.00004 0.00212 0.00049 0.00242 1.97645 A2 2.15328 -0.00011 -0.00463 -0.00103 -0.00527 2.14801 A3 2.15587 0.00006 0.00251 0.00054 0.00286 2.15873 A4 2.16927 -0.00007 -0.01699 0.00305 -0.01305 2.15622 A5 1.80165 -0.00016 -0.02830 0.01657 -0.01241 1.78924 A6 2.15545 0.00009 0.00314 0.00055 0.00342 2.15886 A7 2.15398 -0.00013 -0.00546 -0.00079 -0.00568 2.14830 A8 1.97375 0.00003 0.00232 0.00023 0.00227 1.97602 A9 2.21108 0.00008 -0.03448 0.05370 0.01983 2.23091 A10 1.83999 0.00003 -0.04163 0.05443 0.01320 1.85318 A11 1.99596 -0.00012 -0.00024 0.00049 0.00001 1.99597 A12 2.09986 0.00015 0.00416 -0.00047 0.00345 2.10331 A13 2.18736 -0.00003 -0.00392 -0.00005 -0.00350 2.18385 A14 1.99552 -0.00008 0.00025 -0.00057 -0.00051 1.99501 A15 2.18803 -0.00015 -0.00509 0.00080 -0.00391 2.18413 A16 2.09963 0.00023 0.00483 -0.00022 0.00442 2.10405 A17 1.91061 0.00010 -0.07361 0.08152 0.00866 1.91927 A18 1.69773 -0.00003 -0.01004 0.03192 0.02263 1.72036 A19 2.15781 0.00023 0.00439 0.00163 0.00501 2.16282 A20 2.14949 -0.00021 -0.00398 -0.00293 -0.00584 2.14365 A21 1.97588 -0.00002 -0.00041 0.00130 0.00082 1.97670 A22 1.86609 0.00013 -0.05729 0.03399 -0.02267 1.84342 A23 1.65675 -0.00012 0.00504 -0.00914 -0.00439 1.65236 A24 2.15939 0.00007 0.00029 -0.00136 -0.00115 2.15823 A25 2.14753 -0.00007 0.00082 -0.00006 0.00070 2.14823 A26 1.97626 0.00000 -0.00110 0.00140 0.00042 1.97668 D1 -1.93973 -0.00004 0.03938 -0.05255 -0.01380 -1.95352 D2 -1.83385 -0.00001 0.03955 -0.05632 -0.01577 -1.84962 D3 1.20285 -0.00007 0.03891 -0.05424 -0.01586 1.18699 D4 1.30872 -0.00004 0.03909 -0.05801 -0.01784 1.29089 D5 3.14043 0.00003 0.00044 0.00165 0.00205 -3.14070 D6 0.00213 -0.00001 -0.00120 0.00189 0.00087 0.00301 D7 -0.00008 0.00000 -0.00007 -0.00022 -0.00023 -0.00031 D8 -3.13838 -0.00004 -0.00171 0.00002 -0.00141 -3.13978 D9 -1.78482 -0.00020 -0.04740 0.04665 -0.00217 -1.78698 D10 2.24612 0.00002 -0.00884 -0.00457 -0.01255 2.23357 D11 -1.23918 0.00004 -0.02080 -0.00458 -0.02550 -1.26468 D12 -1.36120 0.00007 -0.01265 -0.01087 -0.02378 -1.38498 D13 1.90539 0.00000 -0.02228 -0.00436 -0.02657 1.87883 D14 1.78337 0.00003 -0.01413 -0.01066 -0.02485 1.75853 D15 1.77834 0.00014 0.04585 -0.02692 0.01937 1.79771 D16 -2.29270 0.00006 0.03061 -0.01967 0.01101 -2.28169 D17 0.09791 0.00005 -0.03601 0.10081 0.06483 0.16274 D18 -3.04170 0.00004 -0.03774 0.10039 0.06254 -2.97917 D19 -3.03936 0.00008 -0.03696 0.10824 0.07148 -2.96788 D20 0.10421 0.00007 -0.03869 0.10782 0.06919 0.17340 D21 1.88017 -0.00008 -0.04025 0.00902 -0.03158 1.84858 D22 -3.13783 0.00003 -0.00355 0.00047 -0.00281 -3.14065 D23 -0.00049 0.00001 -0.00324 -0.00554 -0.00878 -0.00926 D24 -1.26599 -0.00011 -0.03925 0.00118 -0.03863 -1.30461 D25 -0.00080 0.00000 -0.00255 -0.00737 -0.00985 -0.01066 D26 3.13654 -0.00003 -0.00223 -0.01338 -0.01582 3.12073 D27 1.16966 0.00009 0.07668 -0.10712 -0.02918 1.14048 D28 -0.00031 0.00001 0.00420 0.00808 0.01170 0.01140 D29 -3.14064 0.00000 0.00082 0.00465 0.00547 -3.13518 D30 -1.96985 0.00008 0.07486 -0.10757 -0.03160 -2.00145 D31 -3.13981 0.00000 0.00238 0.00764 0.00929 -3.13053 D32 0.00303 -0.00001 -0.00100 0.00421 0.00305 0.00608 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.093410 0.001800 NO RMS Displacement 0.029199 0.001200 NO Predicted change in Energy=-1.635373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501218 -0.674377 -0.369044 2 1 0 -1.688883 -1.269866 -0.768173 3 1 0 -3.334087 -1.268509 -0.019733 4 6 0 -2.469339 0.652084 -0.316258 5 1 0 -3.273531 1.256044 0.080482 6 1 0 -1.629982 1.238076 -0.670746 7 6 0 1.736222 0.738195 -0.196209 8 1 0 2.455388 1.182826 -0.891308 9 6 0 1.780240 -0.727647 -0.134956 10 1 0 2.626630 -1.175524 -0.665202 11 6 0 0.891539 -1.497712 0.498588 12 1 0 0.029992 -1.113846 1.030863 13 6 0 0.919349 1.512429 0.520716 14 1 0 0.191463 1.128124 1.221680 15 1 0 0.927825 2.591038 0.463066 16 1 0 0.963561 -2.574895 0.524416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083420 0.000000 3 H 1.081056 1.807446 0.000000 4 C 1.327893 2.123024 2.127062 0.000000 5 H 2.127221 3.100250 2.527267 1.081155 0.000000 6 H 2.123100 2.510525 3.100122 1.083313 1.807186 7 C 4.470026 4.011334 5.455826 4.208155 5.044041 8 H 5.318825 4.817244 6.347181 4.986511 5.811217 9 C 4.288183 3.567881 5.144137 4.471627 5.433419 10 H 5.160783 4.317772 5.996284 5.425017 6.424988 11 C 3.597425 2.883604 4.263462 4.071989 5.010568 12 H 2.925730 2.493071 3.527705 3.343635 4.175268 13 C 4.156209 4.025577 5.110520 3.594986 4.223717 14 H 3.609701 3.639446 4.440096 3.109941 3.650326 15 H 4.807669 4.823867 5.770016 3.988435 4.424926 16 H 4.051534 3.226351 4.524657 4.785909 5.729408 6 7 8 9 10 6 H 0.000000 7 C 3.436044 0.000000 8 H 4.091692 1.094558 0.000000 9 C 3.972499 1.467781 2.162822 0.000000 10 H 4.893285 2.162198 2.375345 1.094592 0.000000 11 C 3.899993 2.489079 3.400400 1.335727 2.113942 12 H 3.344028 2.801247 3.853828 2.138142 3.102091 13 C 2.827356 1.334429 2.112312 2.487765 3.397985 14 H 2.628883 2.132777 3.097268 2.794380 3.846707 15 H 3.107798 2.126306 2.480088 3.478205 4.283213 16 H 4.763782 3.477481 4.283724 2.124632 2.477746 11 12 13 14 15 11 C 0.000000 12 H 1.083020 0.000000 13 C 3.010351 2.819312 0.000000 14 H 2.812114 2.255861 1.081138 0.000000 15 H 4.089065 3.854174 1.080182 1.804950 0.000000 16 H 1.079897 1.806296 4.087564 3.846383 5.166421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.515700 -0.652960 -0.182836 2 1 0 -1.741443 -1.257336 -0.640060 3 1 0 -3.324848 -1.238133 0.231330 4 6 0 -2.468049 0.673330 -0.138261 5 1 0 -3.234294 1.286093 0.315927 6 1 0 -1.652899 1.250286 -0.558046 7 6 0 1.735055 0.721048 -0.338789 8 1 0 2.403186 1.156549 -1.088455 9 6 0 1.770510 -0.744911 -0.274837 10 1 0 2.570064 -1.202463 -0.866015 11 6 0 0.925751 -1.504484 0.427728 12 1 0 0.110667 -1.110793 1.022353 13 6 0 0.982051 1.505331 0.434894 14 1 0 0.306209 1.130255 1.190814 15 1 0 0.995750 2.583605 0.372186 16 1 0 0.989904 -2.582187 0.452577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3578560 1.6865056 1.2970556 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1369143854 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000331 0.000025 0.001094 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712149453505E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0034 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 0.000388664 0.000662643 0.000132333 2 1 -0.000434165 -0.000078237 -0.000085663 3 1 -0.000028469 0.000049341 -0.000049864 4 6 0.000151581 -0.000671172 -0.000166409 5 1 -0.000011558 -0.000097255 -0.000046988 6 1 -0.000148865 0.000098785 0.000124508 7 6 0.000749489 -0.000103652 -0.000672650 8 1 -0.000024213 0.000017779 -0.000058359 9 6 -0.000539484 -0.000555098 0.000516071 10 1 -0.000055411 -0.000103477 0.000187456 11 6 0.000108602 0.000254239 -0.000583064 12 1 0.000817700 -0.000051869 -0.000222325 13 6 -0.000273740 0.000750756 0.000712626 14 1 -0.000130074 0.000057843 0.000312950 15 1 -0.000311550 0.000025049 -0.000233332 16 1 -0.000258506 -0.000255675 0.000132711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817700 RMS 0.000354233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267721 RMS 0.000254433 Search for a local minimum. Step number 18 out of a maximum of 86 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 10 11 12 13 14 15 16 17 18 DE= -1.99D-05 DEPred=-1.64D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.6051D-01 6.1928D-01 Trust test= 1.22D+00 RLast= 2.06D-01 DXMaxT set to 2.61D-01 ITU= 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00077 0.00087 0.00759 0.01269 Eigenvalues --- 0.01410 0.01780 0.01890 0.02176 0.02269 Eigenvalues --- 0.02506 0.02963 0.03108 0.03685 0.04529 Eigenvalues --- 0.05602 0.09489 0.12347 0.13142 0.14517 Eigenvalues --- 0.15058 0.15908 0.15972 0.16001 0.16013 Eigenvalues --- 0.16204 0.17199 0.21166 0.33022 0.34330 Eigenvalues --- 0.34514 0.34774 0.35464 0.35708 0.35869 Eigenvalues --- 0.35960 0.36096 0.37297 0.39795 0.59404 Eigenvalues --- 0.61101 0.69668 Eigenvalue 1 is 2.86D-05 Eigenvector: R5 D20 D19 D18 D17 1 0.50334 -0.30854 -0.30669 -0.29210 -0.29025 D27 D30 A17 R4 D4 1 0.27018 0.26822 -0.19052 -0.17821 0.14779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.58842508D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.30745 0.42361 0.00000 -2.99105 3.87489 Iteration 1 RMS(Cart)= 0.05339807 RMS(Int)= 0.00178900 Iteration 2 RMS(Cart)= 0.00220089 RMS(Int)= 0.00046108 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00046108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04737 -0.00017 -0.00012 -0.00058 -0.00094 2.04643 R2 2.04290 -0.00002 -0.00123 0.00177 0.00054 2.04344 R3 2.50935 -0.00066 -0.00077 0.00015 -0.00093 2.50843 R4 5.44922 -0.00001 -0.13443 0.07944 -0.05441 5.39481 R5 4.71122 0.00013 0.34990 -0.17161 0.17787 4.88909 R6 2.04309 -0.00006 -0.00147 0.00190 0.00043 2.04352 R7 2.04717 -0.00016 0.00003 -0.00066 -0.00072 2.04645 R8 5.34293 -0.00010 0.03757 -0.00743 0.02993 5.37286 R9 4.96787 0.00011 0.09395 -0.04387 0.05015 5.01802 R10 2.06842 0.00003 -0.00094 0.00097 0.00003 2.06844 R11 2.77370 0.00073 0.00275 -0.00236 0.00069 2.77439 R12 2.52171 0.00127 0.00204 -0.00107 0.00125 2.52296 R13 2.06848 -0.00009 -0.00134 0.00137 0.00004 2.06852 R14 2.52416 -0.00064 -0.00132 0.00094 -0.00031 2.52385 R15 2.04661 -0.00072 -0.00276 0.00123 -0.00192 2.04470 R16 2.04071 0.00024 0.00071 -0.00039 0.00031 2.04102 R17 2.04305 0.00024 0.00205 -0.00173 0.00043 2.04348 R18 2.04125 0.00004 -0.00010 0.00014 0.00003 2.04128 A1 1.97645 -0.00008 -0.00142 0.00025 -0.00083 1.97561 A2 2.14801 0.00025 0.00315 -0.00066 0.00183 2.14983 A3 2.15873 -0.00017 -0.00173 0.00041 -0.00099 2.15774 A4 2.15622 -0.00001 -0.00170 0.00020 -0.00105 2.15517 A5 1.78924 0.00012 -0.02302 0.01479 -0.00993 1.77931 A6 2.15886 -0.00015 -0.00193 0.00054 -0.00114 2.15772 A7 2.14830 0.00015 0.00287 -0.00057 0.00179 2.15009 A8 1.97602 0.00000 -0.00093 0.00003 -0.00065 1.97537 A9 2.23091 -0.00006 -0.09512 0.04842 -0.04677 2.18414 A10 1.85318 -0.00008 -0.09379 0.04879 -0.04479 1.80840 A11 1.99597 0.00003 -0.00100 0.00101 -0.00042 1.99555 A12 2.10331 0.00001 -0.00022 -0.00089 -0.00154 2.10177 A13 2.18385 -0.00003 0.00131 -0.00019 0.00200 2.18585 A14 1.99501 0.00012 0.00100 -0.00045 0.00022 1.99523 A15 2.18413 0.00010 -0.00004 0.00095 0.00157 2.18570 A16 2.10405 -0.00022 -0.00097 -0.00050 -0.00180 2.10225 A17 1.91927 0.00004 -0.13748 0.06968 -0.06722 1.85205 A18 1.72036 -0.00015 -0.06018 0.03164 -0.02819 1.69217 A19 2.16282 -0.00037 -0.00402 0.00218 -0.00242 2.16040 A20 2.14365 0.00038 0.00645 -0.00381 0.00368 2.14734 A21 1.97670 -0.00001 -0.00242 0.00161 -0.00126 1.97545 A22 1.84342 -0.00024 -0.04938 0.02592 -0.02336 1.82005 A23 1.65236 -0.00008 0.01647 -0.00642 0.00983 1.66219 A24 2.15823 0.00006 0.00266 -0.00185 0.00126 2.15949 A25 2.14823 0.00010 -0.00008 0.00012 -0.00032 2.14791 A26 1.97668 -0.00017 -0.00253 0.00169 -0.00091 1.97577 D1 -1.95352 -0.00004 0.09086 -0.04543 0.04532 -1.90820 D2 -1.84962 -0.00017 0.09644 -0.04921 0.04766 -1.80196 D3 1.18699 0.00007 0.09433 -0.04741 0.04653 1.23352 D4 1.29089 -0.00005 0.09991 -0.05120 0.04887 1.33976 D5 -3.14070 -0.00017 -0.00345 0.00198 -0.00098 3.14151 D6 0.00301 -0.00017 -0.00343 0.00143 -0.00156 0.00144 D7 -0.00031 -0.00004 0.00038 -0.00020 0.00036 0.00005 D8 -3.13978 -0.00005 0.00040 -0.00076 -0.00023 -3.14001 D9 -1.78698 0.00021 -0.07470 0.04192 -0.03410 -1.82108 D10 2.23357 -0.00016 0.01126 -0.00709 0.00562 2.23919 D11 -1.26468 -0.00001 0.01597 -0.00803 0.00807 -1.25660 D12 -1.38498 -0.00014 0.02574 -0.01407 0.01236 -1.37262 D13 1.87883 -0.00001 0.01599 -0.00853 0.00754 1.88637 D14 1.75853 -0.00015 0.02576 -0.01458 0.01183 1.77035 D15 1.79771 -0.00017 0.03725 -0.02236 0.01494 1.81265 D16 -2.28169 -0.00017 0.02809 -0.01690 0.01140 -2.27029 D17 0.16274 0.00010 -0.18610 0.09387 -0.09217 0.07057 D18 -2.97917 0.00016 -0.18433 0.09268 -0.09169 -3.07086 D19 -2.96788 -0.00002 -0.20066 0.10193 -0.09859 -3.06647 D20 0.17340 0.00005 -0.19889 0.10074 -0.09811 0.07529 D21 1.84858 -0.00003 -0.00497 0.00577 0.00084 1.84943 D22 -3.14065 -0.00004 0.00015 -0.00035 -0.00021 -3.14086 D23 -0.00926 0.00021 0.01184 -0.00576 0.00607 -0.00319 D24 -1.30461 0.00010 0.01041 -0.00273 0.00764 -1.29698 D25 -0.01066 0.00008 0.01553 -0.00886 0.00658 -0.00408 D26 3.12073 0.00033 0.02723 -0.01426 0.01286 3.13359 D27 1.14048 -0.00015 0.18426 -0.09656 0.08833 1.22881 D28 0.01140 -0.00015 -0.01726 0.01031 -0.00724 0.00416 D29 -3.13518 -0.00005 -0.00949 0.00590 -0.00342 -3.13859 D30 -2.00145 -0.00008 0.18613 -0.09782 0.08884 -1.91261 D31 -3.13053 -0.00008 -0.01538 0.00905 -0.00673 -3.13726 D32 0.00608 0.00002 -0.00761 0.00464 -0.00291 0.00317 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.222626 0.001800 NO RMS Displacement 0.053835 0.001200 NO Predicted change in Energy=-2.040634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459602 -0.671014 -0.371922 2 1 0 -1.641161 -1.261316 -0.764885 3 1 0 -3.279182 -1.271955 -0.002523 4 6 0 -2.452302 0.656164 -0.348631 5 1 0 -3.265316 1.252758 0.041847 6 1 0 -1.628023 1.251114 -0.721918 7 6 0 1.717023 0.737066 -0.187655 8 1 0 2.446177 1.185891 -0.869551 9 6 0 1.736045 -0.730737 -0.162247 10 1 0 2.522719 -1.182027 -0.775156 11 6 0 0.891939 -1.500335 0.529801 12 1 0 0.093684 -1.112360 1.148672 13 6 0 0.906782 1.509688 0.539693 14 1 0 0.168573 1.123917 1.229316 15 1 0 0.927773 2.588899 0.498509 16 1 0 0.940039 -2.579314 0.524835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082922 0.000000 3 H 1.081341 1.806772 0.000000 4 C 1.327402 2.123192 2.126303 0.000000 5 H 2.126330 3.099882 2.525142 1.081384 0.000000 6 H 2.123345 2.512831 3.099957 1.082933 1.806673 7 C 4.411444 3.950206 5.388183 4.173216 5.014212 8 H 5.269003 4.765093 6.290667 4.954499 5.784140 9 C 4.201307 3.471341 5.046874 4.415935 5.384192 10 H 5.024664 4.164647 5.853811 5.320874 6.332221 11 C 3.568432 2.854810 4.211150 4.075055 5.010030 12 H 3.004373 2.587194 3.567484 3.442620 4.254612 13 C 4.113276 3.984018 5.055080 3.577858 4.209545 14 H 3.562730 3.597403 4.375460 3.094785 3.635695 15 H 4.781107 4.797889 5.731989 3.984723 4.424456 16 H 4.000418 3.172238 4.448497 4.768568 5.709910 6 7 8 9 10 6 H 0.000000 7 C 3.426226 0.000000 8 H 4.077396 1.094574 0.000000 9 C 3.944353 1.468145 2.162875 0.000000 10 H 4.811618 2.162688 2.371035 1.094612 0.000000 11 C 3.935414 2.490275 3.404358 1.335562 2.112741 12 H 3.471223 2.800245 3.858679 2.135765 3.099383 13 C 2.843196 1.335091 2.112001 2.489959 3.403734 14 H 2.655419 2.134281 3.097832 2.798777 3.857108 15 H 3.132284 2.126739 2.479025 3.479925 4.287884 16 H 4.777187 3.479903 4.288302 2.126722 2.479367 11 12 13 14 15 11 C 0.000000 12 H 1.082006 0.000000 13 C 3.010075 2.811959 0.000000 14 H 2.810565 2.238983 1.081366 0.000000 15 H 4.089510 3.849380 1.080200 1.804615 0.000000 16 H 1.080062 1.804840 4.089164 3.847775 5.168294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.471383 -0.658002 -0.174586 2 1 0 -1.691262 -1.253633 -0.632140 3 1 0 -3.261060 -1.253632 0.262375 4 6 0 -2.454971 0.669155 -0.155090 5 1 0 -3.229855 1.271044 0.299526 6 1 0 -1.660965 1.258760 -0.596298 7 6 0 1.713845 0.726948 -0.337739 8 1 0 2.386871 1.170381 -1.078344 9 6 0 1.726906 -0.740887 -0.310535 10 1 0 2.458033 -1.197747 -0.985004 11 6 0 0.938408 -1.504423 0.450393 12 1 0 0.195884 -1.110800 1.131904 13 6 0 0.970391 1.505482 0.451963 14 1 0 0.289319 1.125169 1.200865 15 1 0 0.993795 2.584479 0.406659 16 1 0 0.980066 -2.583662 0.444021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3101081 1.7219350 1.3217872 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3504793705 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000691 -0.001402 -0.001611 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712338944008E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0034 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 0.000027177 0.000029069 0.000101016 2 1 -0.000098547 -0.000109837 -0.000058809 3 1 0.000048754 0.000064050 -0.000051125 4 6 -0.000054525 -0.000000243 -0.000003549 5 1 0.000053151 -0.000078952 -0.000057240 6 1 0.000003587 0.000083272 0.000058972 7 6 0.000206572 0.000013414 -0.000202576 8 1 -0.000009359 -0.000006430 -0.000026663 9 6 -0.000192416 -0.000314284 0.000219204 10 1 -0.000021082 -0.000028189 0.000092323 11 6 0.000063835 0.000200971 -0.000252552 12 1 0.000212631 0.000004923 -0.000067176 13 6 -0.000081875 0.000211272 0.000165623 14 1 -0.000045011 -0.000007972 0.000117058 15 1 -0.000086330 0.000010470 -0.000053312 16 1 -0.000026563 -0.000071534 0.000018805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314284 RMS 0.000113591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369672 RMS 0.000079598 Search for a local minimum. Step number 19 out of a maximum of 86 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 9 10 11 12 13 14 15 16 17 18 19 DE= 1.89D-05 DEPred=-2.04D-05 R=-9.29D-01 Trust test=-9.29D-01 RLast= 3.34D-01 DXMaxT set to 1.30D-01 ITU= -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00068 0.00090 0.00774 0.01254 Eigenvalues --- 0.01429 0.01783 0.02006 0.02186 0.02341 Eigenvalues --- 0.02515 0.02927 0.03102 0.03811 0.04769 Eigenvalues --- 0.05686 0.09638 0.12084 0.14053 0.14480 Eigenvalues --- 0.15240 0.15661 0.15940 0.16002 0.16016 Eigenvalues --- 0.16883 0.17856 0.21134 0.27395 0.34302 Eigenvalues --- 0.34521 0.34800 0.35491 0.35832 0.35870 Eigenvalues --- 0.35958 0.36146 0.37142 0.42786 0.59771 Eigenvalues --- 0.60964 1.30827 Eigenvalue 1 is 1.43D-05 Eigenvector: R5 D19 D20 D17 D18 1 0.51661 -0.29073 -0.29023 -0.27320 -0.27270 D30 D27 A17 R4 D4 1 0.26856 0.26803 -0.21583 -0.20084 0.14938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.80994723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52110 -0.23650 0.36038 -1.75122 1.10624 Maximum step size ( 0.130) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.03353186 RMS(Int)= 0.00107372 Iteration 2 RMS(Cart)= 0.00077810 RMS(Int)= 0.00088213 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00088213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04643 0.00002 0.00070 -0.00081 0.00020 2.04663 R2 2.04344 -0.00009 -0.00148 0.00146 -0.00002 2.04342 R3 2.50843 -0.00002 0.00003 0.00041 0.00073 2.50916 R4 5.39481 0.00001 -0.06240 0.10601 0.04226 5.43707 R5 4.88909 0.00002 0.13457 -0.23352 -0.09774 4.79135 R6 2.04352 -0.00010 -0.00152 0.00154 0.00002 2.04354 R7 2.04645 0.00000 0.00062 -0.00075 -0.00013 2.04632 R8 5.37286 -0.00005 -0.00940 0.00275 -0.00686 5.36600 R9 5.01802 0.00004 0.05115 -0.07688 -0.02541 4.99260 R10 2.06844 0.00001 -0.00060 0.00083 0.00023 2.06867 R11 2.77439 0.00024 0.00124 -0.00132 -0.00036 2.77403 R12 2.52296 0.00037 0.00015 -0.00037 -0.00057 2.52239 R13 2.06852 -0.00006 -0.00083 0.00096 0.00012 2.06864 R14 2.52385 -0.00034 -0.00023 0.00006 -0.00015 2.52369 R15 2.04470 -0.00019 0.00004 0.00032 0.00107 2.04576 R16 2.04102 0.00007 0.00002 -0.00009 -0.00008 2.04094 R17 2.04348 0.00010 0.00094 -0.00126 -0.00042 2.04306 R18 2.04128 0.00001 -0.00011 0.00020 0.00009 2.04138 A1 1.97561 -0.00002 0.00031 -0.00051 -0.00017 1.97545 A2 2.14983 0.00007 -0.00056 0.00089 0.00027 2.15010 A3 2.15774 -0.00005 0.00025 -0.00038 -0.00010 2.15764 A4 2.15517 -0.00003 -0.00675 0.01023 0.00199 2.15716 A5 1.77931 0.00000 -0.01654 0.02214 0.00765 1.78696 A6 2.15772 -0.00004 0.00031 -0.00043 0.00007 2.15780 A7 2.15009 0.00003 -0.00071 0.00115 0.00006 2.15015 A8 1.97537 0.00001 0.00040 -0.00072 -0.00013 1.97524 A9 2.18414 -0.00002 -0.03679 0.06565 0.02804 2.21218 A10 1.80840 -0.00003 -0.03855 0.06673 0.02774 1.83614 A11 1.99555 0.00000 -0.00082 0.00084 0.00075 1.99630 A12 2.10177 0.00002 0.00085 -0.00063 0.00096 2.10273 A13 2.18585 -0.00003 -0.00001 -0.00025 -0.00172 2.18413 A14 1.99523 0.00004 -0.00003 -0.00015 0.00042 1.99566 A15 2.18570 0.00003 -0.00094 0.00104 -0.00110 2.18460 A16 2.10225 -0.00008 0.00097 -0.00089 0.00067 2.10293 A17 1.85205 0.00005 -0.06203 0.10687 0.04337 1.89542 A18 1.69217 -0.00003 -0.01839 0.03368 0.01424 1.70640 A19 2.16040 -0.00009 -0.00047 0.00114 0.00227 2.16267 A20 2.14734 0.00006 0.00144 -0.00272 -0.00327 2.14407 A21 1.97545 0.00003 -0.00097 0.00158 0.00100 1.97644 A22 1.82005 -0.00004 -0.03364 0.05300 0.01836 1.83841 A23 1.66219 -0.00004 0.00601 -0.01396 -0.00750 1.65469 A24 2.15949 0.00000 0.00095 -0.00175 -0.00095 2.15854 A25 2.14791 0.00004 0.00002 0.00028 0.00055 2.14846 A26 1.97577 -0.00005 -0.00095 0.00144 0.00038 1.97615 D1 -1.90820 -0.00003 0.03738 -0.06789 -0.02966 -1.93786 D2 -1.80196 -0.00007 0.03934 -0.06755 -0.02976 -1.83172 D3 1.23352 0.00000 0.03813 -0.06918 -0.03008 1.20344 D4 1.33976 -0.00004 0.04010 -0.06883 -0.03018 1.30958 D5 3.14151 -0.00005 -0.00065 0.00088 -0.00010 3.14141 D6 0.00144 -0.00006 -0.00112 0.00203 0.00038 0.00182 D7 0.00005 -0.00002 0.00018 -0.00054 -0.00056 -0.00051 D8 -3.14001 -0.00003 -0.00028 0.00061 -0.00009 -3.14010 D9 -1.82108 0.00004 -0.03622 0.05636 0.02302 -1.79806 D10 2.23919 -0.00003 0.00002 0.00402 0.00194 2.24113 D11 -1.25660 0.00002 -0.00368 0.00309 -0.00075 -1.25735 D12 -1.37262 -0.00002 0.00130 -0.00450 -0.00328 -1.37590 D13 1.88637 0.00001 -0.00410 0.00413 -0.00031 1.88606 D14 1.77035 -0.00003 0.00088 -0.00346 -0.00284 1.76751 D15 1.81265 -0.00007 0.02499 -0.03529 -0.01124 1.80141 D16 -2.27029 -0.00005 0.01667 -0.02448 -0.00803 -2.27833 D17 0.07057 0.00004 -0.06033 0.11249 0.05204 0.12261 D18 -3.07086 0.00005 -0.06035 0.11226 0.05205 -3.01880 D19 -3.06647 0.00002 -0.06440 0.12022 0.05538 -3.01108 D20 0.07529 0.00003 -0.06441 0.11998 0.05540 0.13069 D21 1.84943 -0.00001 -0.01600 0.01736 0.00187 1.85129 D22 -3.14086 0.00000 -0.00103 0.00336 0.00189 -3.13897 D23 -0.00319 0.00005 0.00216 -0.00478 -0.00265 -0.00584 D24 -1.29698 0.00001 -0.01171 0.00920 -0.00167 -1.29864 D25 -0.00408 0.00003 0.00325 -0.00480 -0.00164 -0.00572 D26 3.13359 0.00007 0.00644 -0.01294 -0.00619 3.12740 D27 1.22881 -0.00003 0.07491 -0.12566 -0.05272 1.17609 D28 0.00416 -0.00005 -0.00368 0.00509 0.00221 0.00637 D29 -3.13859 0.00000 -0.00202 0.00191 -0.00028 -3.13887 D30 -1.91261 -0.00002 0.07489 -0.12590 -0.05271 -1.96532 D31 -3.13726 -0.00004 -0.00370 0.00484 0.00222 -3.13504 D32 0.00317 0.00001 -0.00204 0.00166 -0.00027 0.00290 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.129591 0.001800 NO RMS Displacement 0.033349 0.001200 NO Predicted change in Energy=-1.042254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488649 -0.672887 -0.369418 2 1 0 -1.674383 -1.267527 -0.764796 3 1 0 -3.316627 -1.269259 -0.011542 4 6 0 -2.467255 0.654146 -0.330080 5 1 0 -3.276087 1.254827 0.062845 6 1 0 -1.634719 1.244628 -0.691755 7 6 0 1.733112 0.737857 -0.191556 8 1 0 2.458656 1.185089 -0.878525 9 6 0 1.766468 -0.729000 -0.145700 10 1 0 2.589482 -1.179469 -0.709652 11 6 0 0.894189 -1.498099 0.510901 12 1 0 0.057948 -1.112506 1.080095 13 6 0 0.916000 1.510622 0.527349 14 1 0 0.182840 1.124708 1.221910 15 1 0 0.928386 2.589619 0.476848 16 1 0 0.955809 -2.576311 0.521259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083028 0.000000 3 H 1.081334 1.806754 0.000000 4 C 1.327788 2.123782 2.126590 0.000000 5 H 2.126733 3.100438 2.525508 1.081396 0.000000 6 H 2.123667 2.513530 3.100183 1.082863 1.806548 7 C 4.454784 3.995146 5.436983 4.203483 5.042227 8 H 5.309152 4.807314 6.334775 4.984706 5.811912 9 C 4.261364 3.537336 5.113486 4.457746 5.422769 10 H 5.114666 4.265131 5.947903 5.392291 6.397457 11 C 3.591592 2.877173 4.249269 4.079057 5.017027 12 H 2.963024 2.535473 3.550211 3.389145 4.213651 13 C 4.142890 4.012210 5.092472 3.593765 4.225493 14 H 3.591730 3.622025 4.415739 3.106944 3.650280 15 H 4.799609 4.815980 5.757569 3.990936 4.430651 16 H 4.034925 3.206986 4.499552 4.783094 5.726841 6 7 8 9 10 6 H 0.000000 7 C 3.442281 0.000000 8 H 4.098067 1.094695 0.000000 9 C 3.970070 1.467952 2.163305 0.000000 10 H 4.870364 2.162853 2.374187 1.094676 0.000000 11 C 3.919733 2.489324 3.402581 1.335481 2.113124 12 H 3.400097 2.801270 3.857270 2.137450 3.101023 13 C 2.839566 1.334789 2.112402 2.488412 3.401074 14 H 2.641972 2.133279 3.097549 2.795436 3.851244 15 H 3.121561 2.126821 2.480215 3.478962 4.286379 16 H 4.773030 3.477933 4.285566 2.124750 2.476933 11 12 13 14 15 11 C 0.000000 12 H 1.082572 0.000000 13 C 3.008844 2.814708 0.000000 14 H 2.809032 2.245180 1.081141 0.000000 15 H 4.088003 3.850623 1.080250 1.804694 0.000000 16 H 1.080021 1.805872 4.087131 3.845248 5.166194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.502190 -0.655524 -0.178911 2 1 0 -1.725764 -1.257331 -0.634916 3 1 0 -3.303880 -1.244691 0.244715 4 6 0 -2.468135 0.671413 -0.145750 5 1 0 -3.239292 1.279213 0.307365 6 1 0 -1.662243 1.254645 -0.573501 7 6 0 1.730663 0.723981 -0.337087 8 1 0 2.403357 1.163885 -1.080272 9 6 0 1.756850 -0.742954 -0.289145 10 1 0 2.529831 -1.201119 -0.914367 11 6 0 0.933158 -1.503697 0.436328 12 1 0 0.146932 -1.110293 1.068027 13 6 0 0.978055 1.504809 0.441085 14 1 0 0.298810 1.126298 1.192233 15 1 0 0.994285 2.583541 0.386207 16 1 0 0.987563 -2.582309 0.445384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420901 1.6944607 1.3032253 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1744205166 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000366 0.000893 0.000835 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712223364913E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0034 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 0.000106138 0.000514267 0.000164494 2 1 -0.000197968 -0.000034709 -0.000088826 3 1 0.000036648 0.000078567 -0.000067379 4 6 -0.000063708 -0.000554424 -0.000041227 5 1 0.000052735 -0.000115338 -0.000052043 6 1 0.000034671 0.000085123 0.000038517 7 6 0.000509666 0.000024931 -0.000438082 8 1 -0.000093350 -0.000048431 -0.000012002 9 6 -0.000209052 -0.000249586 0.000272490 10 1 -0.000070277 -0.000009825 0.000124716 11 6 -0.000036162 -0.000018345 -0.000370144 12 1 0.000554684 -0.000017791 -0.000221713 13 6 -0.000065666 0.000548521 0.000460235 14 1 -0.000174457 0.000020968 0.000223636 15 1 -0.000188635 -0.000024511 -0.000171241 16 1 -0.000195266 -0.000199417 0.000178571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554684 RMS 0.000234446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777087 RMS 0.000173272 Search for a local minimum. Step number 20 out of a maximum of 86 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 10 11 12 13 14 15 16 17 18 19 20 DE= -1.16D-05 DEPred=-1.04D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1906D-01 5.8218D-01 Trust test= 1.11D+00 RLast= 1.94D-01 DXMaxT set to 2.19D-01 ITU= 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00064 0.00091 0.00754 0.01234 Eigenvalues --- 0.01418 0.01776 0.01937 0.02180 0.02306 Eigenvalues --- 0.02562 0.02916 0.03053 0.03747 0.04751 Eigenvalues --- 0.05478 0.09464 0.11882 0.14013 0.14419 Eigenvalues --- 0.15180 0.15684 0.15930 0.16002 0.16058 Eigenvalues --- 0.16715 0.18708 0.21078 0.27365 0.34345 Eigenvalues --- 0.34519 0.34853 0.35467 0.35786 0.35870 Eigenvalues --- 0.35899 0.36460 0.37657 0.42798 0.60857 Eigenvalues --- 0.64420 1.31357 Eigenvalue 1 is 1.82D-06 Eigenvector: R5 D20 D19 D27 D30 1 0.50346 -0.28936 -0.28864 0.27352 0.27276 D18 D17 A17 R4 D4 1 -0.27235 -0.27162 -0.21691 -0.21048 0.15589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.65373313D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.09148 1.62575 -0.11239 1.73293 -2.33777 Iteration 1 RMS(Cart)= 0.01109563 RMS(Int)= 0.00017306 Iteration 2 RMS(Cart)= 0.00009062 RMS(Int)= 0.00015804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04663 -0.00003 0.00011 -0.00032 -0.00028 2.04634 R2 2.04342 -0.00009 -0.00124 0.00167 0.00043 2.04386 R3 2.50916 -0.00055 -0.00086 0.00118 0.00021 2.50937 R4 5.43707 -0.00001 -0.11425 0.10617 -0.00803 5.42904 R5 4.79135 0.00007 0.29152 -0.25056 0.04103 4.83238 R6 2.04354 -0.00012 -0.00134 0.00173 0.00039 2.04393 R7 2.04632 0.00003 0.00042 -0.00076 -0.00039 2.04593 R8 5.36600 -0.00007 0.00684 -0.00386 0.00286 5.36886 R9 4.99260 0.00006 0.10329 -0.08403 0.01927 5.01188 R10 2.06867 -0.00007 -0.00078 0.00112 0.00034 2.06902 R11 2.77403 0.00048 0.00169 -0.00182 -0.00004 2.77399 R12 2.52239 0.00078 0.00096 -0.00057 0.00050 2.52288 R13 2.06864 -0.00011 -0.00089 0.00107 0.00018 2.06882 R14 2.52369 -0.00023 -0.00018 -0.00039 -0.00054 2.52315 R15 2.04576 -0.00051 -0.00152 0.00121 -0.00041 2.04535 R16 2.04094 0.00019 0.00015 0.00003 0.00018 2.04113 R17 2.04306 0.00023 0.00143 -0.00159 -0.00012 2.04295 R18 2.04138 -0.00002 -0.00019 0.00033 0.00014 2.04151 A1 1.97545 -0.00004 -0.00012 -0.00079 -0.00079 1.97466 A2 2.15010 0.00015 0.00036 0.00155 0.00167 2.15177 A3 2.15764 -0.00010 -0.00024 -0.00076 -0.00088 2.15676 A4 2.15716 0.00002 -0.01065 0.00826 -0.00229 2.15487 A5 1.78696 0.00010 -0.02837 0.02520 -0.00368 1.78328 A6 2.15780 -0.00011 -0.00038 -0.00057 -0.00083 2.15696 A7 2.15015 0.00010 0.00039 0.00131 0.00147 2.15162 A8 1.97524 0.00001 -0.00001 -0.00074 -0.00064 1.97460 A9 2.21218 -0.00001 -0.07801 0.06974 -0.00850 2.20369 A10 1.83614 -0.00004 -0.07884 0.07061 -0.00818 1.82796 A11 1.99630 -0.00003 -0.00158 0.00220 0.00048 1.99678 A12 2.10273 0.00001 -0.00044 0.00032 -0.00027 2.10246 A13 2.18413 0.00002 0.00207 -0.00257 -0.00020 2.18393 A14 1.99566 0.00003 -0.00032 0.00116 0.00073 1.99638 A15 2.18460 0.00008 0.00046 -0.00060 0.00008 2.18468 A16 2.10293 -0.00011 -0.00014 -0.00056 -0.00081 2.10212 A17 1.89542 -0.00001 -0.12583 0.11175 -0.01401 1.88142 A18 1.70640 -0.00008 -0.04099 0.03545 -0.00572 1.70068 A19 2.16267 -0.00033 -0.00334 0.00357 0.00015 2.16282 A20 2.14407 0.00035 0.00565 -0.00631 -0.00045 2.14361 A21 1.97644 -0.00002 -0.00231 0.00272 0.00030 1.97675 A22 1.83841 -0.00019 -0.06156 0.05443 -0.00719 1.83122 A23 1.65469 -0.00003 0.01419 -0.01458 -0.00044 1.65425 A24 2.15854 0.00006 0.00209 -0.00254 -0.00017 2.15837 A25 2.14846 0.00005 -0.00046 0.00105 0.00035 2.14882 A26 1.97615 -0.00010 -0.00159 0.00143 -0.00018 1.97597 D1 -1.93786 -0.00003 0.07871 -0.07278 0.00594 -1.93192 D2 -1.83172 -0.00012 0.08212 -0.07507 0.00715 -1.82457 D3 1.20344 0.00007 0.08000 -0.07318 0.00671 1.21015 D4 1.30958 -0.00003 0.08340 -0.07547 0.00792 1.31750 D5 3.14141 -0.00013 -0.00064 -0.00077 -0.00119 3.14021 D6 0.00182 -0.00012 -0.00200 0.00095 -0.00089 0.00093 D7 -0.00051 -0.00003 0.00078 -0.00121 -0.00034 -0.00085 D8 -3.14010 -0.00002 -0.00058 0.00052 -0.00004 -3.14014 D9 -1.79806 0.00017 -0.06879 0.06347 -0.00569 -1.80375 D10 2.24113 -0.00017 0.00134 0.00207 0.00385 2.24498 D11 -1.25735 -0.00003 -0.00178 0.00347 0.00174 -1.25561 D12 -1.37590 -0.00012 0.00700 -0.00516 0.00223 -1.37367 D13 1.88606 -0.00002 -0.00301 0.00503 0.00202 1.88807 D14 1.76751 -0.00012 0.00577 -0.00360 0.00251 1.77002 D15 1.80141 -0.00010 0.04185 -0.03876 0.00298 1.80439 D16 -2.27833 -0.00012 0.02765 -0.02686 0.00101 -2.27731 D17 0.12261 0.00007 -0.13539 0.12100 -0.01430 0.10831 D18 -3.01880 0.00012 -0.13486 0.12090 -0.01387 -3.03267 D19 -3.01108 -0.00001 -0.14472 0.12882 -0.01580 -3.02688 D20 0.13069 0.00004 -0.14419 0.12872 -0.01537 0.11532 D21 1.85129 -0.00002 -0.02192 0.01755 -0.00421 1.84709 D22 -3.13897 -0.00006 -0.00215 0.00331 0.00116 -3.13780 D23 -0.00584 0.00014 0.00720 -0.00559 0.00163 -0.00421 D24 -1.29864 0.00007 -0.01206 0.00929 -0.00263 -1.30127 D25 -0.00572 0.00003 0.00770 -0.00495 0.00275 -0.00297 D26 3.12740 0.00023 0.01705 -0.01385 0.00321 3.13062 D27 1.17609 -0.00011 0.15335 -0.13551 0.01780 1.19389 D28 0.00637 -0.00009 -0.00885 0.00610 -0.00269 0.00368 D29 -3.13887 -0.00001 -0.00430 0.00236 -0.00180 -3.14067 D30 -1.96532 -0.00006 0.15391 -0.13562 0.01826 -1.94706 D31 -3.13504 -0.00004 -0.00829 0.00599 -0.00223 -3.13727 D32 0.00290 0.00004 -0.00375 0.00225 -0.00134 0.00156 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.047475 0.001800 NO RMS Displacement 0.011115 0.001200 NO Predicted change in Energy=-3.601081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479827 -0.672337 -0.371563 2 1 0 -1.665550 -1.267557 -0.765632 3 1 0 -3.306589 -1.269026 -0.010724 4 6 0 -2.462023 0.654994 -0.336935 5 1 0 -3.272984 1.254232 0.054367 6 1 0 -1.632251 1.247678 -0.700737 7 6 0 1.727465 0.737634 -0.191246 8 1 0 2.451643 1.185933 -0.879249 9 6 0 1.756990 -0.729446 -0.150816 10 1 0 2.568125 -1.181350 -0.730787 11 6 0 0.894175 -1.497957 0.518280 12 1 0 0.070793 -1.111902 1.105218 13 6 0 0.913736 1.509885 0.532518 14 1 0 0.182900 1.123122 1.228958 15 1 0 0.926501 2.589050 0.484184 16 1 0 0.952064 -2.576514 0.522349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082878 0.000000 3 H 1.081563 1.806349 0.000000 4 C 1.327902 2.124701 2.126395 0.000000 5 H 2.126542 3.100914 2.524320 1.081602 0.000000 6 H 2.124429 2.516293 3.100536 1.082658 1.806165 7 C 4.440927 3.982871 5.422266 4.192835 5.033060 8 H 5.294365 4.794142 6.319683 4.971933 5.800661 9 C 4.242948 3.518713 5.094173 4.444253 5.410889 10 H 5.086252 4.234696 5.919328 5.369327 6.377075 11 C 3.585716 2.872927 4.240126 4.078070 5.015474 12 H 2.979892 2.557185 3.560438 3.408355 4.228915 13 C 4.134697 4.006506 5.082184 3.589225 4.221684 14 H 3.588239 3.620844 4.408596 3.109145 3.652395 15 H 4.792914 4.811880 5.748803 3.987093 4.427433 16 H 4.025276 3.197525 4.486626 4.778808 5.722295 6 7 8 9 10 6 H 0.000000 7 C 3.436193 0.000000 8 H 4.088260 1.094876 0.000000 9 C 3.962119 1.467934 2.163755 0.000000 10 H 4.852241 2.163403 2.374792 1.094771 0.000000 11 C 3.925219 2.489109 3.403242 1.335195 2.112467 12 H 3.424828 2.801100 3.858315 2.137090 3.100388 13 C 2.841077 1.335051 2.112626 2.488499 3.402306 14 H 2.652171 2.133369 3.097689 2.795272 3.852336 15 H 3.122584 2.127320 2.480674 3.479275 4.288007 16 H 4.774837 3.477649 4.285933 2.124315 2.475578 11 12 13 14 15 11 C 0.000000 12 H 1.082355 0.000000 13 C 3.007939 2.812881 0.000000 14 H 2.807318 2.241253 1.081080 0.000000 15 H 4.087277 3.849021 1.080323 1.804599 0.000000 16 H 1.080117 1.805952 4.086591 3.844245 5.165769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.493072 -0.656542 -0.177813 2 1 0 -1.716904 -1.258290 -0.633979 3 1 0 -3.292262 -1.246667 0.249769 4 6 0 -2.463737 0.670715 -0.148661 5 1 0 -3.236794 1.276451 0.304470 6 1 0 -1.661810 1.256808 -0.579425 7 6 0 1.724434 0.724966 -0.338778 8 1 0 2.394212 1.166614 -1.083828 9 6 0 1.747351 -0.742180 -0.296483 10 1 0 2.506467 -1.201045 -0.938129 11 6 0 0.935745 -1.503126 0.441760 12 1 0 0.164541 -1.110007 1.091526 13 6 0 0.976365 1.504536 0.445456 14 1 0 0.301036 1.124490 1.199266 15 1 0 0.992393 2.583469 0.393051 16 1 0 0.986606 -2.582042 0.444389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3313595 1.7026088 1.3091311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2236990232 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000394 -0.000289 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712252704992E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 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 -0.000070742 0.000630764 0.000170582 2 1 -0.000085319 0.000060496 -0.000065029 3 1 0.000102686 0.000116732 -0.000082913 4 6 -0.000211153 -0.000701940 0.000000224 5 1 0.000120855 -0.000148994 -0.000050607 6 1 0.000127787 0.000019635 0.000002066 7 6 0.000365055 0.000265697 -0.000328397 8 1 -0.000168728 -0.000120341 0.000048307 9 6 0.000095754 -0.000030227 0.000033846 10 1 -0.000074995 0.000087046 0.000091628 11 6 -0.000198695 -0.000320415 -0.000155256 12 1 0.000424572 -0.000013314 -0.000225009 13 6 0.000140054 0.000414015 0.000281569 14 1 -0.000228914 0.000009444 0.000200211 15 1 -0.000122171 -0.000085486 -0.000151230 16 1 -0.000216047 -0.000183111 0.000230010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701940 RMS 0.000223597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754142 RMS 0.000162887 Search for a local minimum. Step number 21 out of a maximum of 86 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 2.93D-06 DEPred=-3.60D-06 R=-8.15D-01 Trust test=-8.15D-01 RLast= 6.67D-02 DXMaxT set to 1.10D-01 ITU= -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00062 0.00085 0.00759 0.00966 Eigenvalues --- 0.01403 0.01741 0.01861 0.02175 0.02265 Eigenvalues --- 0.02558 0.02800 0.03052 0.03665 0.04773 Eigenvalues --- 0.05243 0.08820 0.11929 0.13272 0.14308 Eigenvalues --- 0.14794 0.15390 0.15969 0.16002 0.16104 Eigenvalues --- 0.16422 0.17061 0.20860 0.27816 0.34345 Eigenvalues --- 0.34475 0.34759 0.35487 0.35703 0.35868 Eigenvalues --- 0.35889 0.36653 0.37347 0.40372 0.60841 Eigenvalues --- 0.65103 0.88413 Eigenvalue 1 is 5.62D-07 Eigenvector: R5 D20 D19 D18 D17 1 0.47752 -0.29588 -0.29457 -0.27925 -0.27794 D27 D30 R4 A17 D4 1 0.27402 0.27263 -0.24167 -0.21818 0.15769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.27818567D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.22277 4.66142 1.53060 -2.55780 -0.41145 Iteration 1 RMS(Cart)= 0.01538328 RMS(Int)= 0.00038316 Iteration 2 RMS(Cart)= 0.00013645 RMS(Int)= 0.00036815 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04634 0.00000 -0.00053 0.00037 0.00000 2.04635 R2 2.04386 -0.00017 -0.00080 0.00088 0.00009 2.04394 R3 2.50937 -0.00075 -0.00166 0.00163 0.00014 2.50951 R4 5.42904 -0.00001 -0.07876 0.08458 0.00527 5.43431 R5 4.83238 0.00004 0.21955 -0.23717 -0.01709 4.81529 R6 2.04393 -0.00019 -0.00084 0.00091 0.00007 2.04400 R7 2.04593 0.00011 -0.00030 0.00019 -0.00008 2.04585 R8 5.36886 -0.00004 0.03949 -0.01515 0.02430 5.39316 R9 5.01188 0.00003 0.05191 -0.08612 -0.03416 4.97772 R10 2.06902 -0.00019 -0.00097 0.00086 -0.00011 2.06891 R11 2.77399 0.00041 0.00139 -0.00119 0.00003 2.77402 R12 2.52288 0.00042 0.00023 -0.00001 0.00005 2.52293 R13 2.06882 -0.00014 -0.00065 0.00059 -0.00006 2.06876 R14 2.52315 0.00022 0.00090 -0.00087 0.00001 2.52316 R15 2.04535 -0.00042 -0.00116 0.00066 -0.00018 2.04517 R16 2.04113 0.00017 -0.00010 0.00024 0.00014 2.04127 R17 2.04295 0.00027 0.00100 -0.00099 -0.00001 2.04293 R18 2.04151 -0.00008 -0.00030 0.00035 0.00005 2.04156 A1 1.97466 -0.00002 0.00082 -0.00085 -0.00015 1.97450 A2 2.15177 0.00009 -0.00173 0.00182 0.00033 2.15210 A3 2.15676 -0.00007 0.00092 -0.00097 -0.00018 2.15659 A4 2.15487 0.00006 0.00176 0.00837 0.00974 2.16461 A5 1.78328 0.00012 -0.01172 0.02127 0.01069 1.79397 A6 2.15696 -0.00010 0.00081 -0.00096 -0.00020 2.15676 A7 2.15162 0.00009 -0.00170 0.00184 0.00025 2.15187 A8 1.97460 0.00001 0.00089 -0.00088 -0.00005 1.97455 A9 2.20369 0.00005 -0.06300 0.06376 0.00042 2.20411 A10 1.82796 0.00001 -0.06128 0.06359 0.00223 1.83020 A11 1.99678 -0.00007 -0.00170 0.00146 0.00009 1.99687 A12 2.10246 0.00002 -0.00090 0.00043 -0.00014 2.10231 A13 2.18393 0.00006 0.00265 -0.00192 0.00006 2.18399 A14 1.99638 -0.00006 -0.00128 0.00112 0.00010 1.99649 A15 2.18468 0.00005 0.00123 -0.00048 0.00021 2.18489 A16 2.10212 0.00001 0.00006 -0.00064 -0.00031 2.10180 A17 1.88142 -0.00008 -0.08849 0.10219 0.01301 1.89442 A18 1.70068 -0.00004 -0.03547 0.03243 -0.00376 1.69692 A19 2.16282 -0.00033 -0.00234 0.00198 0.00019 2.16301 A20 2.14361 0.00039 0.00529 -0.00467 -0.00025 2.14337 A21 1.97675 -0.00005 -0.00293 0.00269 0.00006 1.97681 A22 1.83122 -0.00018 -0.02913 0.04962 0.02022 1.85144 A23 1.65425 0.00001 0.01798 -0.01398 0.00407 1.65832 A24 2.15837 0.00008 0.00245 -0.00232 0.00009 2.15846 A25 2.14882 -0.00001 -0.00099 0.00096 -0.00002 2.14879 A26 1.97597 -0.00007 -0.00141 0.00131 -0.00006 1.97591 D1 -1.93192 0.00000 0.06710 -0.06818 -0.00090 -1.93283 D2 -1.82457 -0.00009 0.06918 -0.06922 -0.00045 -1.82502 D3 1.21015 0.00008 0.06675 -0.06765 -0.00057 1.20957 D4 1.31750 -0.00001 0.06883 -0.06868 -0.00012 1.31738 D5 3.14021 -0.00011 0.00165 -0.00184 -0.00044 3.13977 D6 0.00093 -0.00009 -0.00087 0.00094 -0.00021 0.00072 D7 -0.00085 -0.00002 0.00126 -0.00125 -0.00008 -0.00093 D8 -3.14014 0.00000 -0.00126 0.00153 0.00015 -3.13999 D9 -1.80375 0.00017 -0.05069 0.05696 0.00735 -1.79640 D10 2.24498 -0.00021 0.00192 0.00311 0.00410 2.24907 D11 -1.25561 -0.00005 0.00680 0.00463 0.01118 -1.24443 D12 -1.37367 -0.00013 0.01501 -0.00373 0.01118 -1.36249 D13 1.88807 -0.00004 0.00452 0.00714 0.01139 1.89946 D14 1.77002 -0.00012 0.01272 -0.00122 0.01139 1.78141 D15 1.80439 -0.00004 0.02657 -0.03559 -0.00954 1.79485 D16 -2.27731 -0.00010 0.02355 -0.02523 -0.00162 -2.27894 D17 0.10831 0.00006 -0.12605 0.11008 -0.01595 0.09237 D18 -3.03267 0.00011 -0.12694 0.11050 -0.01632 -3.04899 D19 -3.02688 -0.00002 -0.13274 0.11656 -0.01624 -3.04312 D20 0.11532 0.00004 -0.13363 0.11698 -0.01662 0.09870 D21 1.84709 -0.00001 0.00577 0.01466 0.02065 1.86774 D22 -3.13780 -0.00008 -0.00281 0.00254 -0.00036 -3.13816 D23 -0.00421 0.00011 0.00534 -0.00537 -0.00003 -0.00424 D24 -1.30127 0.00007 0.01284 0.00781 0.02097 -1.28030 D25 -0.00297 0.00000 0.00426 -0.00431 -0.00005 -0.00302 D26 3.13062 0.00020 0.01242 -0.01221 0.00029 3.13090 D27 1.19389 -0.00012 0.11705 -0.12191 -0.00559 1.18830 D28 0.00368 -0.00005 -0.00485 0.00422 -0.00026 0.00342 D29 -3.14067 -0.00001 -0.00251 0.00244 -0.00003 -3.14071 D30 -1.94706 -0.00006 0.11611 -0.12147 -0.00599 -1.95305 D31 -3.13727 0.00000 -0.00578 0.00466 -0.00065 -3.13793 D32 0.00156 0.00005 -0.00344 0.00288 -0.00043 0.00113 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.061297 0.001800 NO RMS Displacement 0.015349 0.001200 NO Predicted change in Energy=-1.596285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489582 -0.671824 -0.363296 2 1 0 -1.673236 -1.266122 -0.754472 3 1 0 -3.314507 -1.269768 -0.000201 4 6 0 -2.476621 0.655780 -0.334578 5 1 0 -3.290151 1.253640 0.053585 6 1 0 -1.649022 1.250056 -0.700595 7 6 0 1.743493 0.737566 -0.184589 8 1 0 2.484080 1.186641 -0.854283 9 6 0 1.767868 -0.729768 -0.149746 10 1 0 2.581129 -1.182210 -0.726255 11 6 0 0.898604 -1.498211 0.511035 12 1 0 0.073089 -1.112113 1.094759 13 6 0 0.915836 1.509271 0.523847 14 1 0 0.168246 1.121917 1.201923 15 1 0 0.932696 2.588603 0.480155 16 1 0 0.953248 -2.577020 0.510897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.081609 1.806297 0.000000 4 C 1.327977 2.124957 2.126404 0.000000 5 H 2.126526 3.101059 2.524099 1.081637 0.000000 6 H 2.124603 2.516871 3.100631 1.082615 1.806130 7 C 4.465113 4.001696 5.444883 4.223571 5.065632 8 H 5.332192 4.827969 6.355078 5.016021 5.845550 9 C 4.263196 3.534766 5.113169 4.468735 5.436801 10 H 5.109240 4.255286 5.940820 5.395595 6.404173 11 C 3.595438 2.875715 4.250159 4.092295 5.032655 12 H 2.981117 2.548142 3.563649 3.416060 4.241722 13 C 4.140177 4.005022 5.088564 3.601958 4.239908 14 H 3.568118 3.594617 4.392588 3.094098 3.646442 15 H 4.801435 4.813947 5.758168 4.002879 4.449328 16 H 4.030764 3.196566 4.492645 4.788509 5.734939 6 7 8 9 10 6 H 0.000000 7 C 3.469592 0.000000 8 H 4.136445 1.094819 0.000000 9 C 3.987264 1.467950 2.163783 0.000000 10 H 4.879626 2.163464 2.374293 1.094741 0.000000 11 C 3.938454 2.489262 3.403859 1.335198 2.112257 12 H 3.430569 2.801481 3.859523 2.137115 3.100205 13 C 2.853935 1.335075 2.112516 2.488570 3.402943 14 H 2.634096 2.133435 3.097622 2.795450 3.853424 15 H 3.138653 2.127349 2.480527 3.479350 4.288565 16 H 4.783935 3.477739 4.286293 2.124240 2.475082 11 12 13 14 15 11 C 0.000000 12 H 1.082258 0.000000 13 C 3.007559 2.812084 0.000000 14 H 2.806390 2.238622 1.081074 0.000000 15 H 4.087073 3.848631 1.080348 1.804578 0.000000 16 H 1.080192 1.805970 4.086483 3.843941 5.165756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.502332 -0.657566 -0.174473 2 1 0 -1.722511 -1.257696 -0.626525 3 1 0 -3.300017 -1.249659 0.253315 4 6 0 -2.479243 0.669990 -0.150263 5 1 0 -3.256471 1.273659 0.298557 6 1 0 -1.679142 1.258392 -0.581163 7 6 0 1.740141 0.726111 -0.329685 8 1 0 2.428969 1.169213 -1.056187 9 6 0 1.758391 -0.741269 -0.293077 10 1 0 2.521544 -1.199917 -0.930021 11 6 0 0.938679 -1.502960 0.435384 12 1 0 0.163474 -1.110565 1.080648 13 6 0 0.974822 1.504379 0.439087 14 1 0 0.280036 1.123057 1.174333 15 1 0 0.994674 2.583493 0.391441 16 1 0 0.986700 -2.582083 0.433761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468872 1.6872712 1.2986445 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1167236926 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000547 -0.000315 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712342126347E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0034 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 -0.000085126 0.000720716 0.000162667 2 1 -0.000082263 0.000085485 -0.000061093 3 1 0.000113762 0.000124871 -0.000084176 4 6 -0.000211788 -0.000811150 0.000009853 5 1 0.000133213 -0.000149601 -0.000047337 6 1 0.000125520 0.000011224 -0.000013716 7 6 0.000352036 0.000249267 -0.000257633 8 1 -0.000149108 -0.000115826 0.000026443 9 6 0.000082703 -0.000003529 0.000018610 10 1 -0.000059768 0.000093660 0.000066986 11 6 -0.000177253 -0.000373069 -0.000173002 12 1 0.000403161 0.000002406 -0.000193981 13 6 0.000134906 0.000418998 0.000258652 14 1 -0.000241447 -0.000001996 0.000202525 15 1 -0.000114776 -0.000096402 -0.000156474 16 1 -0.000223769 -0.000155054 0.000241675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811150 RMS 0.000233670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871253 RMS 0.000168249 Search for a local minimum. Step number 22 out of a maximum of 86 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 8.94D-06 DEPred=-1.60D-05 R=-5.60D-01 Trust test=-5.60D-01 RLast= 7.46D-02 DXMaxT set to 5.48D-02 ITU= -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00074 0.00493 0.00760 0.01084 Eigenvalues --- 0.01395 0.01756 0.01796 0.02132 0.02286 Eigenvalues --- 0.02565 0.02847 0.03170 0.03633 0.03976 Eigenvalues --- 0.05237 0.09230 0.10532 0.12151 0.14361 Eigenvalues --- 0.14636 0.15468 0.15897 0.16010 0.16056 Eigenvalues --- 0.16481 0.16910 0.21037 0.28285 0.34276 Eigenvalues --- 0.34395 0.34753 0.35216 0.35699 0.35869 Eigenvalues --- 0.35957 0.36307 0.38061 0.42066 0.62638 Eigenvalues --- 0.64874 1.17013 Eigenvalue 1 is 6.55D-07 Eigenvector: R9 R8 D24 D21 A22 1 -0.45118 0.32710 0.28259 0.27707 0.26776 D20 D19 D18 D17 R5 1 -0.23281 -0.22831 -0.22760 -0.22309 -0.20900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.73965490D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20324 -1.29682 -1.84301 1.72319 0.21341 Maximum step size ( 0.055) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.01525015 RMS(Int)= 0.00014307 Iteration 2 RMS(Cart)= 0.00016855 RMS(Int)= 0.00004992 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04635 -0.00001 -0.00005 0.00010 0.00006 2.04640 R2 2.04394 -0.00018 -0.00001 -0.00022 -0.00023 2.04372 R3 2.50951 -0.00087 -0.00034 -0.00005 -0.00037 2.50915 R4 5.43431 -0.00001 -0.02021 -0.00150 -0.02164 5.41267 R5 4.81529 0.00005 0.04063 -0.00019 0.04038 4.85567 R6 2.04400 -0.00020 -0.00003 -0.00021 -0.00024 2.04376 R7 2.04585 0.00010 0.00011 0.00006 0.00019 2.04603 R8 5.39316 -0.00004 0.01148 -0.00421 0.00729 5.40044 R9 4.97772 0.00003 -0.00141 0.00202 0.00058 4.97830 R10 2.06891 -0.00016 -0.00020 0.00001 -0.00019 2.06872 R11 2.77402 0.00037 0.00019 0.00005 0.00022 2.77424 R12 2.52293 0.00039 0.00027 -0.00011 0.00016 2.52309 R13 2.06876 -0.00012 -0.00010 -0.00003 -0.00014 2.06862 R14 2.52316 0.00024 0.00013 -0.00003 0.00008 2.52324 R15 2.04517 -0.00038 -0.00059 0.00021 -0.00041 2.04476 R16 2.04127 0.00014 0.00008 -0.00006 0.00002 2.04128 R17 2.04293 0.00028 0.00023 0.00008 0.00032 2.04326 R18 2.04156 -0.00009 -0.00005 -0.00004 -0.00008 2.04148 A1 1.97450 -0.00002 0.00012 0.00004 0.00012 1.97462 A2 2.15210 0.00009 -0.00021 -0.00006 -0.00018 2.15192 A3 2.15659 -0.00007 0.00009 0.00001 0.00005 2.15664 A4 2.16461 0.00007 0.00266 -0.00082 0.00195 2.16656 A5 1.79397 0.00013 0.00016 -0.00099 -0.00086 1.79310 A6 2.15676 -0.00009 -0.00002 0.00006 -0.00002 2.15674 A7 2.15187 0.00009 -0.00010 -0.00009 -0.00009 2.15179 A8 1.97455 0.00000 0.00013 0.00003 0.00010 1.97466 A9 2.20411 0.00005 -0.01377 0.00025 -0.01347 2.19064 A10 1.83020 0.00000 -0.01303 -0.00015 -0.01310 1.81709 A11 1.99687 -0.00008 -0.00042 0.00001 -0.00041 1.99646 A12 2.10231 0.00002 -0.00053 0.00027 -0.00026 2.10205 A13 2.18399 0.00006 0.00096 -0.00028 0.00068 2.18466 A14 1.99649 -0.00007 -0.00026 -0.00001 -0.00025 1.99623 A15 2.18489 0.00003 0.00065 -0.00028 0.00034 2.18524 A16 2.10180 0.00003 -0.00039 0.00029 -0.00009 2.10172 A17 1.89442 -0.00009 -0.01687 -0.00087 -0.01771 1.87671 A18 1.69692 -0.00005 -0.00818 0.00049 -0.00766 1.68926 A19 2.16301 -0.00034 -0.00117 0.00016 -0.00112 2.16188 A20 2.14337 0.00040 0.00169 -0.00022 0.00157 2.14493 A21 1.97681 -0.00005 -0.00052 0.00006 -0.00044 1.97637 A22 1.85144 -0.00018 -0.00178 -0.00176 -0.00351 1.84793 A23 1.65832 0.00001 0.00556 -0.00040 0.00515 1.66348 A24 2.15846 0.00007 0.00054 -0.00011 0.00043 2.15888 A25 2.14879 -0.00001 -0.00034 0.00009 -0.00027 2.14852 A26 1.97591 -0.00006 -0.00019 0.00002 -0.00014 1.97577 D1 -1.93283 0.00000 0.01477 -0.00036 0.01435 -1.91848 D2 -1.82502 -0.00008 0.01480 -0.00032 0.01462 -1.81040 D3 1.20957 0.00008 0.01505 -0.00041 0.01460 1.22417 D4 1.31738 -0.00001 0.01509 -0.00037 0.01487 1.33225 D5 3.13977 -0.00010 -0.00001 0.00004 0.00002 3.13979 D6 0.00072 -0.00009 -0.00018 -0.00001 -0.00016 0.00056 D7 -0.00093 -0.00001 0.00030 -0.00002 0.00030 -0.00063 D8 -3.13999 0.00000 0.00013 -0.00006 0.00012 -3.13987 D9 -1.79640 0.00017 -0.00894 -0.00057 -0.00964 -1.80604 D10 2.24907 -0.00022 -0.00012 -0.00020 -0.00025 2.24882 D11 -1.24443 -0.00005 0.00416 -0.00102 0.00313 -1.24130 D12 -1.36249 -0.00013 0.00542 -0.00087 0.00451 -1.35797 D13 1.89946 -0.00004 0.00401 -0.00106 0.00296 1.90243 D14 1.78141 -0.00012 0.00527 -0.00091 0.00435 1.78575 D15 1.79485 -0.00003 0.00218 0.00135 0.00356 1.79841 D16 -2.27894 -0.00009 0.00355 0.00071 0.00431 -2.27463 D17 0.09237 0.00006 -0.03168 0.00200 -0.02966 0.06270 D18 -3.04899 0.00011 -0.03188 0.00184 -0.03003 -3.07902 D19 -3.04312 -0.00003 -0.03338 0.00213 -0.03123 -3.07435 D20 0.09870 0.00002 -0.03358 0.00196 -0.03160 0.06711 D21 1.86774 -0.00002 0.00687 -0.00216 0.00469 1.87242 D22 -3.13816 -0.00008 -0.00133 0.00025 -0.00105 -3.13921 D23 -0.00424 0.00011 0.00117 -0.00032 0.00086 -0.00338 D24 -1.28030 0.00007 0.00867 -0.00229 0.00634 -1.27396 D25 -0.00302 0.00001 0.00047 0.00012 0.00061 -0.00241 D26 3.13090 0.00020 0.00297 -0.00046 0.00252 3.13342 D27 1.18830 -0.00012 0.02396 0.00029 0.02435 1.21264 D28 0.00342 -0.00005 -0.00089 0.00006 -0.00087 0.00255 D29 -3.14071 0.00000 0.00045 0.00009 0.00055 -3.14016 D30 -1.95305 -0.00006 0.02375 0.00012 0.02396 -1.92909 D31 -3.13793 0.00000 -0.00110 -0.00011 -0.00126 -3.13918 D32 0.00113 0.00005 0.00024 -0.00008 0.00016 0.00129 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.058554 0.001800 NO RMS Displacement 0.015276 0.001200 NO Predicted change in Energy=-7.476161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477491 -0.670666 -0.362066 2 1 0 -1.658356 -1.262548 -0.751152 3 1 0 -3.297757 -1.271060 0.007132 4 6 0 -2.472681 0.656969 -0.342855 5 1 0 -3.288814 1.252468 0.043110 6 1 0 -1.649528 1.253688 -0.715165 7 6 0 1.739491 0.737117 -0.181093 8 1 0 2.486264 1.186972 -0.843189 9 6 0 1.755665 -0.730675 -0.157821 10 1 0 2.551999 -1.183277 -0.757240 11 6 0 0.898327 -1.499317 0.518222 12 1 0 0.090633 -1.112019 1.125217 13 6 0 0.911372 1.508464 0.527354 14 1 0 0.156826 1.120884 1.197824 15 1 0 0.933668 2.587893 0.490026 16 1 0 0.945552 -2.578453 0.509880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082911 0.000000 3 H 1.081488 1.806296 0.000000 4 C 1.327783 2.124706 2.126156 0.000000 5 H 2.126231 3.100734 2.523801 1.081509 0.000000 6 H 2.124462 2.516509 3.100440 1.082713 1.806167 7 C 4.449442 3.983590 5.426055 4.216038 5.059615 8 H 5.321763 4.815236 6.341914 5.012222 5.843060 9 C 4.238505 3.505777 5.084909 4.454066 5.424021 10 H 5.070966 4.211105 5.900137 5.367087 6.378754 11 C 3.585766 2.864262 4.233254 4.093253 5.032912 12 H 3.000344 2.569511 3.571638 3.443129 4.264085 13 C 4.126023 3.989560 5.070814 3.596404 4.235752 14 H 3.547187 3.574093 4.367298 3.082729 3.636360 15 H 4.793774 4.804686 5.747144 4.003170 4.451117 16 H 4.014619 3.178387 4.468524 4.783244 5.729196 6 7 8 9 10 6 H 0.000000 7 C 3.469514 0.000000 8 H 4.138311 1.094720 0.000000 9 C 3.980411 1.468066 2.163533 0.000000 10 H 4.857303 2.163337 2.372717 1.094668 0.000000 11 C 3.948651 2.489626 3.404576 1.335243 2.112183 12 H 3.465796 2.800800 3.859927 2.136338 3.099523 13 C 2.857792 1.335160 2.112352 2.489184 3.404013 14 H 2.634403 2.133897 3.097803 2.796843 3.855941 15 H 3.147298 2.127234 2.480040 3.479696 4.289102 16 H 4.787534 3.478618 4.287542 2.125180 2.476445 11 12 13 14 15 11 C 0.000000 12 H 1.082041 0.000000 13 C 3.007824 2.810336 0.000000 14 H 2.806624 2.235064 1.081244 0.000000 15 H 4.087461 3.847535 1.080305 1.804599 0.000000 16 H 1.080201 1.805534 4.087097 3.844535 5.166398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.489111 -0.659058 -0.171497 2 1 0 -1.706214 -1.255638 -0.623007 3 1 0 -3.280496 -1.254765 0.262622 4 6 0 -2.476351 0.668565 -0.155340 5 1 0 -3.256485 1.268741 0.292814 6 1 0 -1.682353 1.260577 -0.592782 7 6 0 1.735752 0.727929 -0.327503 8 1 0 2.429969 1.173003 -1.047491 9 6 0 1.746592 -0.739887 -0.302694 10 1 0 2.490792 -1.197406 -0.962348 11 6 0 0.941715 -1.503170 0.440572 12 1 0 0.186473 -1.110886 1.108804 13 6 0 0.970041 1.504519 0.442723 14 1 0 0.269041 1.121771 1.171552 15 1 0 0.994552 2.583763 0.401624 16 1 0 0.982893 -2.582540 0.430643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360469 1.6971927 1.3053210 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1829216457 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000255 -0.000516 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712387851711E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0034 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 -0.000052489 0.000484492 0.000097307 2 1 -0.000064576 0.000067285 -0.000037315 3 1 0.000074676 0.000079349 -0.000055666 4 6 -0.000134290 -0.000544825 -0.000000263 5 1 0.000089493 -0.000094474 -0.000029150 6 1 0.000083817 -0.000002234 0.000003195 7 6 0.000244654 0.000181019 -0.000170558 8 1 -0.000099775 -0.000078316 0.000011815 9 6 0.000061306 -0.000019127 0.000006456 10 1 -0.000036324 0.000064764 0.000043930 11 6 -0.000120993 -0.000268295 -0.000109404 12 1 0.000261186 0.000002095 -0.000128984 13 6 0.000087455 0.000297129 0.000178025 14 1 -0.000167236 -0.000003369 0.000135673 15 1 -0.000080856 -0.000067800 -0.000108174 16 1 -0.000146046 -0.000097694 0.000163114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544825 RMS 0.000158051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585696 RMS 0.000114160 Search for a local minimum. Step number 23 out of a maximum of 86 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 4.57D-06 DEPred=-7.48D-05 R=-6.12D-02 Trust test=-6.12D-02 RLast= 9.47D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- -0.00162 0.00004 0.00044 0.00146 0.00715 Eigenvalues --- 0.01299 0.01662 0.01766 0.02089 0.02234 Eigenvalues --- 0.02510 0.02870 0.03011 0.03363 0.03795 Eigenvalues --- 0.04930 0.08765 0.09678 0.11910 0.14166 Eigenvalues --- 0.14746 0.14807 0.15847 0.15902 0.16003 Eigenvalues --- 0.16045 0.16843 0.20954 0.28263 0.32327 Eigenvalues --- 0.34296 0.34550 0.34819 0.35493 0.35848 Eigenvalues --- 0.35880 0.36077 0.36416 0.37569 0.53834 Eigenvalues --- 0.61263 0.69606 Eigenvalue 2 is 4.03D-05 Eigenvector: R5 R9 D30 D19 D27 1 0.66253 0.33939 0.24259 -0.22936 0.22737 D20 D17 D18 A17 R8 1 -0.21495 -0.19784 -0.18343 -0.17812 0.14563 Use linear search instead of GDIIS. RFO step: Lambda=-1.63419748D-03 EMin=-1.61730255D-03 I= 1 Eig= -1.62D-03 Dot1= -2.07D-05 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.07D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 7.95D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.01719664 RMS(Int)= 0.00023722 Iteration 2 RMS(Cart)= 0.00025501 RMS(Int)= 0.00006499 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04640 -0.00002 0.00000 -0.00352 -0.00352 2.04288 R2 2.04372 -0.00012 0.00000 0.00332 0.00332 2.04703 R3 2.50915 -0.00059 0.00000 -0.00173 -0.00170 2.50744 R4 5.41267 -0.00001 0.00000 0.01872 0.01873 5.43140 R5 4.85567 0.00004 0.00000 0.02403 0.02406 4.87973 R6 2.04376 -0.00013 0.00000 0.00304 0.00304 2.04680 R7 2.04603 0.00006 0.00000 -0.00290 -0.00286 2.04317 R8 5.40044 -0.00003 0.00000 -0.01464 -0.01467 5.38577 R9 4.97830 0.00002 0.00000 0.04901 0.04899 5.02729 R10 2.06872 -0.00011 0.00000 0.00188 0.00188 2.07060 R11 2.77424 0.00027 0.00000 0.00128 0.00125 2.77549 R12 2.52309 0.00027 0.00000 0.00434 0.00435 2.52744 R13 2.06862 -0.00008 0.00000 0.00129 0.00129 2.06991 R14 2.52324 0.00017 0.00000 -0.00324 -0.00328 2.51996 R15 2.04476 -0.00024 0.00000 -0.00487 -0.00489 2.03987 R16 2.04128 0.00009 0.00000 0.00119 0.00119 2.04247 R17 2.04326 0.00020 0.00000 -0.00009 -0.00004 2.04321 R18 2.04148 -0.00007 0.00000 0.00060 0.00060 2.04208 A1 1.97462 -0.00002 0.00000 -0.00382 -0.00384 1.97078 A2 2.15192 0.00006 0.00000 0.00863 0.00867 2.16059 A3 2.15664 -0.00005 0.00000 -0.00482 -0.00484 2.15180 A4 2.16656 0.00005 0.00000 -0.01278 -0.01284 2.15372 A5 1.79310 0.00009 0.00000 -0.01027 -0.01033 1.78277 A6 2.15674 -0.00006 0.00000 -0.00527 -0.00531 2.15143 A7 2.15179 0.00006 0.00000 0.00873 0.00881 2.16059 A8 1.97466 0.00000 0.00000 -0.00346 -0.00350 1.97115 A9 2.19064 0.00004 0.00000 0.01131 0.01126 2.20191 A10 1.81709 0.00001 0.00000 0.01227 0.01251 1.82960 A11 1.99646 -0.00006 0.00000 0.00184 0.00185 1.99831 A12 2.10205 0.00002 0.00000 -0.00279 -0.00278 2.09927 A13 2.18466 0.00004 0.00000 0.00098 0.00093 2.18560 A14 1.99623 -0.00005 0.00000 0.00320 0.00325 1.99948 A15 2.18524 0.00003 0.00000 0.00224 0.00213 2.18736 A16 2.10172 0.00002 0.00000 -0.00545 -0.00540 2.09631 A17 1.87671 -0.00006 0.00000 0.00679 0.00679 1.88350 A18 1.68926 -0.00002 0.00000 -0.00583 -0.00584 1.68342 A19 2.16188 -0.00023 0.00000 -0.00458 -0.00463 2.15725 A20 2.14493 0.00027 0.00000 0.00449 0.00452 2.14945 A21 1.97637 -0.00004 0.00000 0.00009 0.00010 1.97647 A22 1.84793 -0.00013 0.00000 -0.00666 -0.00679 1.84114 A23 1.66348 0.00001 0.00000 -0.02437 -0.02438 1.63910 A24 2.15888 0.00004 0.00000 0.00063 0.00069 2.15958 A25 2.14852 0.00000 0.00000 0.00060 0.00045 2.14897 A26 1.97577 -0.00004 0.00000 -0.00121 -0.00114 1.97464 D1 -1.91848 0.00000 0.00000 -0.02103 -0.02095 -1.93943 D2 -1.81040 -0.00005 0.00000 -0.02127 -0.02118 -1.83158 D3 1.22417 0.00005 0.00000 -0.01655 -0.01650 1.20767 D4 1.33225 0.00000 0.00000 -0.01679 -0.01672 1.31553 D5 3.13979 -0.00007 0.00000 -0.00581 -0.00573 3.13407 D6 0.00056 -0.00006 0.00000 -0.00288 -0.00276 -0.00220 D7 -0.00063 -0.00001 0.00000 -0.00087 -0.00082 -0.00145 D8 -3.13987 0.00000 0.00000 0.00206 0.00215 -3.13772 D9 -1.80604 0.00011 0.00000 0.00929 0.00934 -1.79671 D10 2.24882 -0.00015 0.00000 0.00444 0.00447 2.25329 D11 -1.24130 -0.00004 0.00000 0.00280 0.00287 -1.23844 D12 -1.35797 -0.00009 0.00000 -0.00670 -0.00670 -1.36467 D13 1.90243 -0.00003 0.00000 0.00546 0.00557 1.90799 D14 1.78575 -0.00008 0.00000 -0.00404 -0.00400 1.78176 D15 1.79841 -0.00002 0.00000 -0.01807 -0.01815 1.78027 D16 -2.27463 -0.00006 0.00000 -0.02992 -0.02968 -2.30431 D17 0.06270 0.00004 0.00000 0.03333 0.03336 0.09606 D18 -3.07902 0.00008 0.00000 0.04093 0.04099 -3.03803 D19 -3.07435 -0.00002 0.00000 0.02614 0.02613 -3.04822 D20 0.06711 0.00001 0.00000 0.03373 0.03376 0.10087 D21 1.87242 -0.00001 0.00000 -0.02162 -0.02156 1.85086 D22 -3.13921 -0.00006 0.00000 0.01128 0.01128 -3.12793 D23 -0.00338 0.00008 0.00000 0.01480 0.01482 0.01144 D24 -1.27396 0.00005 0.00000 -0.01401 -0.01394 -1.28790 D25 -0.00241 0.00001 0.00000 0.01889 0.01891 0.01649 D26 3.13342 0.00014 0.00000 0.02241 0.02244 -3.12732 D27 1.21264 -0.00008 0.00000 -0.01327 -0.01330 1.19934 D28 0.00255 -0.00004 0.00000 -0.02068 -0.02065 -0.01810 D29 -3.14016 -0.00001 0.00000 -0.01289 -0.01288 3.13014 D30 -1.92909 -0.00004 0.00000 -0.00525 -0.00528 -1.93437 D31 -3.13918 0.00000 0.00000 -0.01266 -0.01263 3.13138 D32 0.00129 0.00003 0.00000 -0.00487 -0.00486 -0.00356 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.064729 0.001800 NO RMS Displacement 0.017204 0.001200 NO Predicted change in Energy=-3.328793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476766 -0.672326 -0.372957 2 1 0 -1.666315 -1.270601 -0.765253 3 1 0 -3.306666 -1.269259 -0.014693 4 6 0 -2.464862 0.654028 -0.337449 5 1 0 -3.284748 1.245358 0.051475 6 1 0 -1.642684 1.257838 -0.695821 7 6 0 1.735882 0.736908 -0.184564 8 1 0 2.464454 1.185954 -0.868768 9 6 0 1.758125 -0.731224 -0.149222 10 1 0 2.560948 -1.188716 -0.737410 11 6 0 0.895706 -1.499645 0.517110 12 1 0 0.090320 -1.109176 1.120525 13 6 0 0.916357 1.513507 0.532431 14 1 0 0.186109 1.131052 1.232077 15 1 0 0.920529 2.592336 0.470297 16 1 0 0.938781 -2.579596 0.510407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.083243 1.803911 0.000000 4 C 1.326882 2.127178 2.124108 0.000000 5 H 2.123791 3.101035 2.515582 1.083119 0.000000 6 H 2.127314 2.529502 3.101449 1.081200 1.804156 7 C 4.446103 3.992773 5.429627 4.204342 5.051828 8 H 5.302328 4.807143 6.329561 4.986321 5.822689 9 C 4.241205 3.520967 5.095065 4.448367 5.420123 10 H 5.077208 4.228148 5.912504 5.367908 6.381162 11 C 3.584723 2.874172 4.242148 4.081910 5.022753 12 H 3.001875 2.582244 3.585228 3.429801 4.251798 13 C 4.136529 4.013157 5.086949 3.595558 4.237040 14 H 3.594330 3.631630 4.417624 3.117469 3.667934 15 H 4.786513 4.810470 5.745982 3.983763 4.435552 16 H 4.010482 3.182342 4.473984 4.770740 5.716562 6 7 8 9 10 6 H 0.000000 7 C 3.456510 0.000000 8 H 4.111407 1.095716 0.000000 9 C 3.977517 1.468726 2.166153 0.000000 10 H 4.863937 2.166656 2.380257 1.095349 0.000000 11 C 3.939332 2.490062 3.405006 1.333505 2.107968 12 H 3.450387 2.796275 3.855051 2.129948 3.092289 13 C 2.850028 1.337464 2.113588 2.492397 3.408693 14 H 2.660329 2.136357 3.099584 2.801303 3.860061 15 H 3.116213 2.129849 2.480868 3.483019 4.294867 16 H 4.779628 3.481027 4.290591 2.126714 2.474474 11 12 13 14 15 11 C 0.000000 12 H 1.079454 0.000000 13 C 3.013261 2.811878 0.000000 14 H 2.816962 2.245048 1.081221 0.000000 15 H 4.092324 3.848796 1.080625 1.804171 0.000000 16 H 1.080830 1.803957 4.093223 3.854378 5.172119 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.491936 -0.656070 -0.177512 2 1 0 -1.719876 -1.261553 -0.631354 3 1 0 -3.294317 -1.245740 0.248974 4 6 0 -2.468119 0.670284 -0.148625 5 1 0 -3.249904 1.268877 0.302646 6 1 0 -1.673397 1.266886 -0.574624 7 6 0 1.731743 0.723604 -0.335191 8 1 0 2.405833 1.164940 -1.077767 9 6 0 1.746702 -0.744513 -0.295619 10 1 0 2.496329 -1.209870 -0.944688 11 6 0 0.935574 -1.504318 0.441267 12 1 0 0.184161 -1.105908 1.106000 13 6 0 0.978042 1.508644 0.442277 14 1 0 0.303983 1.133965 1.200102 15 1 0 0.984584 2.587184 0.375499 16 1 0 0.970566 -2.584567 0.435630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241170 1.6995050 1.3061331 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1615383690 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000860 -0.000348 0.000977 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712788684318E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0034 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 -0.001437780 -0.000758446 0.000324541 2 1 0.000832536 0.000103295 -0.000222782 3 1 0.000585440 0.000306826 -0.000161831 4 6 -0.001353734 0.000726945 0.000386176 5 1 0.000579961 -0.000244659 -0.000090699 6 1 0.000804427 -0.000152222 -0.000237361 7 6 -0.001464606 0.001678179 0.001025974 8 1 -0.000530483 -0.000542724 0.000272566 9 6 0.002069431 0.001158562 -0.001542962 10 1 -0.000009205 0.000722852 -0.000144690 11 6 -0.000731708 -0.001478702 0.001268140 12 1 -0.001353887 0.000197051 0.000463499 13 6 0.001704994 -0.001497154 -0.001405934 14 1 -0.000157048 -0.000126059 -0.000172314 15 1 0.000390388 -0.000358967 0.000161318 16 1 0.000071274 0.000265224 0.000076358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069431 RMS 0.000875827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045935 RMS 0.000573775 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 19 20 21 22 23 24 18 ITU= 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77231. Iteration 1 RMS(Cart)= 0.02857779 RMS(Int)= 0.00063685 Iteration 2 RMS(Cart)= 0.00072677 RMS(Int)= 0.00006009 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00006009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04288 0.00057 0.00347 0.00000 0.00344 2.04632 R2 2.04703 -0.00067 -0.00319 0.00000 -0.00319 2.04384 R3 2.50744 0.00041 0.00148 0.00000 0.00145 2.50889 R4 5.43140 0.00007 0.01377 0.00000 0.01385 5.44525 R5 4.87973 -0.00012 -0.13014 0.00000 -0.13021 4.74953 R6 2.04680 -0.00061 -0.00287 0.00000 -0.00287 2.04393 R7 2.04317 0.00075 0.00308 0.00000 0.00308 2.04625 R8 5.38577 0.00015 -0.03309 0.00000 -0.03310 5.35267 R9 5.02729 -0.00011 -0.04589 0.00000 -0.04590 4.98140 R10 2.07060 -0.00075 -0.00169 0.00000 -0.00169 2.06891 R11 2.77549 -0.00092 -0.00138 0.00000 -0.00135 2.77414 R12 2.52744 -0.00305 -0.00443 0.00000 -0.00440 2.52305 R13 2.06991 -0.00023 -0.00110 0.00000 -0.00110 2.06880 R14 2.51996 0.00265 0.00324 0.00000 0.00324 2.52320 R15 2.03987 0.00127 0.00520 0.00000 0.00514 2.04501 R16 2.04247 -0.00026 -0.00136 0.00000 -0.00136 2.04111 R17 2.04321 0.00012 -0.00012 0.00000 -0.00011 2.04310 R18 2.04208 -0.00037 -0.00065 0.00000 -0.00065 2.04144 A1 1.97078 0.00016 0.00437 0.00000 0.00441 1.97520 A2 2.16059 -0.00047 -0.00972 0.00000 -0.00979 2.15080 A3 2.15180 0.00031 0.00535 0.00000 0.00539 2.15719 A4 2.15372 -0.00001 0.00193 0.00000 0.00200 2.15572 A5 1.78277 -0.00023 0.00500 0.00000 0.00475 1.78752 A6 2.15143 0.00023 0.00574 0.00000 0.00577 2.15719 A7 2.16059 -0.00023 -0.00949 0.00000 -0.00954 2.15105 A8 1.97115 0.00000 0.00376 0.00000 0.00378 1.97494 A9 2.20191 0.00041 0.02240 0.00000 0.02244 2.22435 A10 1.82960 0.00035 0.01821 0.00000 0.01824 1.84784 A11 1.99831 -0.00036 -0.00181 0.00000 -0.00185 1.99646 A12 2.09927 0.00017 0.00312 0.00000 0.00308 2.10235 A13 2.18560 0.00019 -0.00135 0.00000 -0.00125 2.18434 A14 1.99948 -0.00060 -0.00345 0.00000 -0.00348 1.99600 A15 2.18736 -0.00022 -0.00250 0.00000 -0.00245 2.18492 A16 2.09631 0.00083 0.00597 0.00000 0.00595 2.10226 A17 1.88350 -0.00025 0.02763 0.00000 0.02771 1.91121 A18 1.68342 0.00016 0.02853 0.00000 0.02859 1.71201 A19 2.15725 0.00033 0.00430 0.00000 0.00422 2.16147 A20 2.14945 -0.00016 -0.00448 0.00000 -0.00433 2.14513 A21 1.97647 -0.00017 0.00018 0.00000 0.00012 1.97659 A22 1.84114 0.00026 0.00176 0.00000 0.00176 1.84290 A23 1.63910 0.00006 0.01025 0.00000 0.01025 1.64935 A24 2.15958 0.00006 -0.00104 0.00000 -0.00101 2.15857 A25 2.14897 -0.00031 -0.00057 0.00000 -0.00059 2.14838 A26 1.97464 0.00025 0.00158 0.00000 0.00157 1.97621 D1 -1.93943 0.00006 -0.01088 0.00000 -0.01087 -1.95031 D2 -1.83158 0.00021 -0.01394 0.00000 -0.01387 -1.84545 D3 1.20767 -0.00009 -0.01598 0.00000 -0.01601 1.19167 D4 1.31553 0.00006 -0.01903 0.00000 -0.01900 1.29652 D5 3.13407 0.00024 0.00650 0.00000 0.00657 3.14063 D6 -0.00220 0.00020 0.00402 0.00000 0.00409 0.00189 D7 -0.00145 0.00007 0.00089 0.00000 0.00091 -0.00054 D8 -3.13772 0.00004 -0.00160 0.00000 -0.00156 -3.13928 D9 -1.79671 -0.00022 0.00751 0.00000 0.00735 -1.78936 D10 2.25329 -0.00002 -0.01523 0.00000 -0.01503 2.23826 D11 -1.23844 -0.00003 -0.02027 0.00000 -0.02021 -1.25865 D12 -1.36467 0.00012 -0.01568 0.00000 -0.01564 -1.38031 D13 1.90799 -0.00006 -0.02252 0.00000 -0.02246 1.88553 D14 1.78176 0.00009 -0.01794 0.00000 -0.01789 1.76386 D15 1.78027 0.00044 0.01347 0.00000 0.01353 1.79379 D16 -2.30431 0.00020 0.01747 0.00000 0.01748 -2.28683 D17 0.09606 0.00003 0.05150 0.00000 0.05151 0.14757 D18 -3.03803 0.00000 0.04546 0.00000 0.04546 -2.99258 D19 -3.04822 0.00018 0.06205 0.00000 0.06207 -2.98615 D20 0.10087 0.00015 0.05602 0.00000 0.05602 0.15689 D21 1.85086 -0.00005 -0.00176 0.00000 -0.00177 1.84909 D22 -3.12793 -0.00003 -0.00982 0.00000 -0.00981 -3.13775 D23 0.01144 -0.00019 -0.01599 0.00000 -0.01598 -0.00455 D24 -1.28790 -0.00020 -0.01291 0.00000 -0.01292 -1.30082 D25 0.01649 -0.00018 -0.02097 0.00000 -0.02097 -0.00447 D26 -3.12732 -0.00033 -0.02714 0.00000 -0.02714 3.12873 D27 1.19934 0.00013 -0.04546 0.00000 -0.04540 1.15394 D28 -0.01810 0.00029 0.02279 0.00000 0.02274 0.00464 D29 3.13014 0.00004 0.01380 0.00000 0.01382 -3.13922 D30 -1.93437 0.00010 -0.05181 0.00000 -0.05175 -1.98612 D31 3.13138 0.00027 0.01644 0.00000 0.01639 -3.13542 D32 -0.00356 0.00002 0.00745 0.00000 0.00746 0.00390 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.130192 0.001800 NO RMS Displacement 0.028564 0.001200 NO Predicted change in Energy=-4.886083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495747 -0.673938 -0.370020 2 1 0 -1.683797 -1.270018 -0.767535 3 1 0 -3.327959 -1.268726 -0.018722 4 6 0 -2.468383 0.652530 -0.321189 5 1 0 -3.276159 1.253708 0.073711 6 1 0 -1.632841 1.242551 -0.676528 7 6 0 1.736211 0.737932 -0.193458 8 1 0 2.457544 1.183669 -0.886013 9 6 0 1.775358 -0.728516 -0.138224 10 1 0 2.612201 -1.178734 -0.681828 11 6 0 0.892470 -1.498168 0.502838 12 1 0 0.043255 -1.112470 1.051630 13 6 0 0.918659 1.512663 0.523476 14 1 0 0.190186 1.128759 1.224088 15 1 0 0.926149 2.591328 0.464839 16 1 0 0.958025 -2.576131 0.521120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082864 0.000000 3 H 1.081554 1.806653 0.000000 4 C 1.327648 2.123909 2.126400 0.000000 5 H 2.126443 3.100405 2.524659 1.081602 0.000000 6 H 2.124025 2.514733 3.100427 1.082831 1.806510 7 C 4.464753 4.007228 5.450048 4.207401 5.045915 8 H 5.315266 4.815114 6.343381 4.986572 5.813891 9 C 4.277739 3.557387 5.133220 4.466554 5.430650 10 H 5.142293 4.297822 5.977735 5.412571 6.415637 11 C 3.594614 2.881501 4.258719 4.074291 5.013426 12 H 2.942776 2.513342 3.540502 3.362764 4.192092 13 C 4.151835 4.022785 5.105279 3.595184 4.226801 14 H 3.606264 3.637651 4.435072 3.111699 3.654385 15 H 4.802949 4.820845 5.764658 3.987433 4.427369 16 H 4.042402 3.216486 4.513358 4.782678 5.726793 6 7 8 9 10 6 H 0.000000 7 C 3.440712 0.000000 8 H 4.096169 1.094822 0.000000 9 C 3.973750 1.468011 2.163567 0.000000 10 H 4.887026 2.163209 2.376249 1.094764 0.000000 11 C 3.908917 2.489351 3.401560 1.335221 2.112569 12 H 3.367781 2.800060 3.854285 2.136201 3.099799 13 C 2.832511 1.335138 2.112597 2.488909 3.400656 14 H 2.636042 2.133630 3.097814 2.796093 3.850091 15 H 3.109718 2.127118 2.480217 3.479397 4.286139 16 H 4.767522 3.478392 4.285403 2.125193 2.477115 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 C 3.011015 2.817198 0.000000 14 H 2.813210 2.252652 1.081162 0.000000 15 H 4.089810 3.852524 1.080283 1.804773 0.000000 16 H 1.080109 1.805699 4.088984 3.848370 5.167863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.510392 -0.653713 -0.181672 2 1 0 -1.736586 -1.258306 -0.638055 3 1 0 -3.318030 -1.239923 0.235266 4 6 0 -2.468131 0.672631 -0.140745 5 1 0 -3.237933 1.282277 0.312686 6 1 0 -1.657524 1.254031 -0.561950 7 6 0 1.734362 0.721669 -0.337895 8 1 0 2.403877 1.158579 -1.085889 9 6 0 1.765254 -0.744859 -0.279597 10 1 0 2.553843 -1.204339 -0.884174 11 6 0 0.927962 -1.504439 0.430892 12 1 0 0.126893 -1.109349 1.041870 13 6 0 0.981118 1.506101 0.436626 14 1 0 0.305630 1.131113 1.192940 15 1 0 0.993181 2.584441 0.372992 16 1 0 0.985616 -2.582862 0.448657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3500694 1.6893531 1.2990388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1413857123 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000197 -0.000211 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000026 0.000752 0.000706 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712086890413E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-08 -V/T= 1.0034 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 -0.000030828 0.000324406 0.000176175 2 1 -0.000141972 -0.000046907 -0.000120074 3 1 0.000112893 0.000108952 -0.000074978 4 6 -0.000189144 -0.000326757 -0.000035587 5 1 0.000122881 -0.000133560 -0.000059031 6 1 0.000067480 0.000041649 0.000043066 7 6 0.000221367 0.000304184 -0.000260477 8 1 -0.000138688 -0.000109332 0.000019313 9 6 0.000085178 -0.000162676 0.000063121 10 1 -0.000045407 0.000081151 0.000109385 11 6 -0.000091009 -0.000123614 -0.000159016 12 1 0.000294525 0.000001687 -0.000086321 13 6 0.000192975 0.000220171 0.000215825 14 1 -0.000132467 0.000015522 0.000198527 15 1 -0.000151468 -0.000063569 -0.000143377 16 1 -0.000176314 -0.000131307 0.000113449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326757 RMS 0.000153647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393044 RMS 0.000109528 Search for a local minimum. Step number 25 out of a maximum of 86 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 10 11 12 13 14 15 16 17 19 20 21 22 23 18 24 25 ITU= 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- -0.00057 0.00001 0.00055 0.00454 0.00747 Eigenvalues --- 0.01263 0.01634 0.01790 0.02049 0.02246 Eigenvalues --- 0.02587 0.02706 0.02901 0.03293 0.03991 Eigenvalues --- 0.05127 0.08805 0.09466 0.12228 0.14312 Eigenvalues --- 0.14708 0.15073 0.15875 0.15976 0.16007 Eigenvalues --- 0.16168 0.17530 0.21143 0.28415 0.34020 Eigenvalues --- 0.34379 0.34563 0.34836 0.35373 0.35802 Eigenvalues --- 0.35870 0.36033 0.37269 0.39649 0.57555 Eigenvalues --- 0.63596 0.71160 Eigenvalue 2 is 6.71D-06 Eigenvector: R5 R8 R4 A17 R9 1 -0.34644 0.34547 0.33843 0.28052 -0.26759 A22 D27 D30 D21 D24 1 0.26229 -0.23869 -0.23369 0.19233 0.19088 Use linear search instead of GDIIS. RFO step: Lambda=-6.41266487D-04 EMin=-5.72363518D-04 Quartic linear search produced a step of 0.00029. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.01473751 RMS(Int)= 0.00013974 Iteration 2 RMS(Cart)= 0.00016678 RMS(Int)= 0.00003784 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04632 0.00000 0.00000 0.00021 0.00022 2.04653 R2 2.04384 -0.00017 0.00000 -0.00030 -0.00030 2.04354 R3 2.50889 -0.00039 0.00000 0.00033 0.00036 2.50925 R4 5.44525 0.00001 0.00000 0.01287 0.01287 5.45812 R5 4.74953 0.00006 -0.00004 -0.00416 -0.00419 4.74534 R6 2.04393 -0.00019 0.00000 -0.00029 -0.00029 2.04364 R7 2.04625 0.00005 0.00000 0.00043 0.00045 2.04671 R8 5.35267 -0.00004 -0.00001 -0.01988 -0.01991 5.33276 R9 4.98140 0.00006 -0.00001 0.03548 0.03548 5.01688 R10 2.06891 -0.00015 0.00000 -0.00046 -0.00046 2.06845 R11 2.77414 0.00034 0.00000 0.00015 0.00012 2.77426 R12 2.52305 0.00025 0.00000 -0.00035 -0.00036 2.52269 R13 2.06880 -0.00012 0.00000 -0.00039 -0.00039 2.06841 R14 2.52320 0.00010 0.00000 0.00010 0.00007 2.52327 R15 2.04501 -0.00025 0.00000 0.00022 0.00022 2.04523 R16 2.04111 0.00012 0.00000 0.00000 0.00000 2.04111 R17 2.04310 0.00021 0.00000 0.00022 0.00024 2.04334 R18 2.04144 -0.00006 0.00000 -0.00012 -0.00012 2.04132 A1 1.97520 -0.00003 0.00000 -0.00028 -0.00029 1.97491 A2 2.15080 0.00008 0.00000 0.00032 0.00035 2.15115 A3 2.15719 -0.00006 0.00000 -0.00004 -0.00006 2.15713 A4 2.15572 -0.00002 0.00000 -0.00928 -0.00929 2.14643 A5 1.78752 0.00003 0.00000 -0.00785 -0.00784 1.77968 A6 2.15719 -0.00007 0.00000 -0.00017 -0.00020 2.15700 A7 2.15105 0.00006 0.00000 0.00056 0.00061 2.15166 A8 1.97494 0.00000 0.00000 -0.00039 -0.00041 1.97452 A9 2.22435 0.00005 0.00001 0.00784 0.00782 2.23217 A10 1.84784 0.00002 0.00001 0.00661 0.00673 1.85457 A11 1.99646 -0.00006 0.00000 -0.00015 -0.00012 1.99634 A12 2.10235 0.00004 0.00000 0.00077 0.00080 2.10315 A13 2.18434 0.00002 0.00000 -0.00061 -0.00068 2.18366 A14 1.99600 -0.00004 0.00000 -0.00006 -0.00001 1.99599 A15 2.18492 0.00002 0.00000 -0.00096 -0.00106 2.18386 A16 2.10226 0.00002 0.00000 0.00102 0.00107 2.10333 A17 1.91121 -0.00002 0.00001 0.00119 0.00115 1.91236 A18 1.71201 -0.00007 0.00001 0.00403 0.00404 1.71606 A19 2.16147 -0.00020 0.00000 -0.00034 -0.00036 2.16111 A20 2.14513 0.00025 0.00000 0.00073 0.00074 2.14587 A21 1.97659 -0.00004 0.00000 -0.00039 -0.00038 1.97620 A22 1.84290 -0.00011 0.00000 -0.01418 -0.01424 1.82866 A23 1.64935 -0.00006 0.00000 -0.01098 -0.01101 1.63833 A24 2.15857 0.00006 0.00000 0.00007 0.00012 2.15869 A25 2.14838 0.00001 0.00000 0.00019 0.00009 2.14847 A26 1.97621 -0.00007 0.00000 -0.00025 -0.00021 1.97600 D1 -1.95031 -0.00002 0.00000 -0.00876 -0.00875 -1.95905 D2 -1.84545 -0.00008 0.00000 -0.00955 -0.00952 -1.85497 D3 1.19167 0.00003 0.00000 -0.00896 -0.00893 1.18273 D4 1.29652 -0.00003 -0.00001 -0.00974 -0.00971 1.28682 D5 3.14063 -0.00008 0.00000 0.00022 0.00023 3.14086 D6 0.00189 -0.00009 0.00000 -0.00004 -0.00001 0.00189 D7 -0.00054 -0.00002 0.00000 0.00001 0.00002 -0.00051 D8 -3.13928 -0.00003 0.00000 -0.00025 -0.00021 -3.13949 D9 -1.78936 0.00011 0.00000 0.00104 0.00108 -1.78828 D10 2.23826 -0.00012 0.00000 -0.00267 -0.00267 2.23559 D11 -1.25865 -0.00002 -0.00001 -0.01022 -0.01026 -1.26891 D12 -1.38031 -0.00008 0.00000 -0.01156 -0.01155 -1.39186 D13 1.88553 -0.00002 -0.00001 -0.01046 -0.01047 1.87505 D14 1.76386 -0.00009 -0.00001 -0.01179 -0.01176 1.75210 D15 1.79379 -0.00004 0.00000 0.00481 0.00470 1.79850 D16 -2.28683 -0.00008 0.00001 -0.00369 -0.00356 -2.29039 D17 0.14757 0.00008 0.00002 0.03208 0.03210 0.17967 D18 -2.99258 0.00012 0.00001 0.03501 0.03504 -2.95753 D19 -2.98615 0.00003 0.00002 0.03139 0.03141 -2.95474 D20 0.15689 0.00007 0.00002 0.03433 0.03435 0.19124 D21 1.84909 -0.00004 0.00000 -0.02221 -0.02216 1.82693 D22 -3.13775 -0.00004 0.00000 0.00089 0.00087 -3.13688 D23 -0.00455 0.00012 0.00000 0.00260 0.00260 -0.00195 D24 -1.30082 0.00002 0.00000 -0.02149 -0.02144 -1.32226 D25 -0.00447 0.00002 -0.00001 0.00161 0.00160 -0.00287 D26 3.12873 0.00017 -0.00001 0.00332 0.00332 3.13205 D27 1.15394 -0.00008 -0.00001 -0.01145 -0.01148 1.14246 D28 0.00464 -0.00005 0.00001 -0.00251 -0.00249 0.00215 D29 -3.13922 -0.00003 0.00000 -0.00442 -0.00442 3.13954 D30 -1.98612 -0.00003 -0.00002 -0.00835 -0.00837 -1.99449 D31 -3.13542 -0.00001 0.00000 0.00060 0.00062 -3.13480 D32 0.00390 0.00002 0.00000 -0.00131 -0.00131 0.00259 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.054789 0.001800 NO RMS Displacement 0.014755 0.001200 NO Predicted change in Energy=-2.457848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495989 -0.674955 -0.377905 2 1 0 -1.687688 -1.273752 -0.779072 3 1 0 -3.332554 -1.266701 -0.032347 4 6 0 -2.459636 0.651053 -0.318415 5 1 0 -3.263746 1.254290 0.080383 6 1 0 -1.619724 1.238856 -0.667810 7 6 0 1.726529 0.738111 -0.199959 8 1 0 2.428551 1.181553 -0.913138 9 6 0 1.775444 -0.727621 -0.133016 10 1 0 2.619769 -1.176010 -0.666040 11 6 0 0.890100 -1.497556 0.504384 12 1 0 0.033576 -1.112187 1.042164 13 6 0 0.920973 1.513641 0.529232 14 1 0 0.212142 1.131270 1.250717 15 1 0 0.918168 2.591608 0.459583 16 1 0 0.959254 -2.575160 0.529424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082979 0.000000 3 H 1.081395 1.806442 0.000000 4 C 1.327839 2.124379 2.126406 0.000000 5 H 2.126373 3.100584 2.524447 1.081447 0.000000 6 H 2.124749 2.515989 3.100873 1.083070 1.806334 7 C 4.456240 4.004977 5.444418 4.188745 5.024727 8 H 5.290008 4.794780 6.321398 4.952726 5.778808 9 C 4.278771 3.564958 5.137352 4.457692 5.419128 10 H 5.148306 4.310048 5.986647 5.409192 6.409311 11 C 3.594538 2.888310 4.262884 4.063773 5.000687 12 H 2.933678 2.511126 3.536846 3.343097 4.171040 13 C 4.157941 4.035633 5.112550 3.590415 4.216705 14 H 3.639894 3.676075 4.467817 3.135471 3.669689 15 H 4.798780 4.823460 5.761700 3.972480 4.406884 16 H 4.046323 3.226783 4.521866 4.776619 5.718397 6 7 8 9 10 6 H 0.000000 7 C 3.415704 0.000000 8 H 4.056106 1.094578 0.000000 9 C 3.959823 1.468075 2.163350 0.000000 10 H 4.879025 2.163093 2.378178 1.094556 0.000000 11 C 3.893739 2.488759 3.399093 1.335258 2.113065 12 H 3.344371 2.798671 3.849722 2.136129 3.100070 13 C 2.821977 1.334949 2.112701 2.488363 3.398354 14 H 2.654817 2.133636 3.097946 2.795373 3.846319 15 H 3.088988 2.126945 2.480700 3.478991 4.284557 16 H 4.757228 3.478286 4.284007 2.125651 2.478722 11 12 13 14 15 11 C 0.000000 12 H 1.082289 0.000000 13 C 3.011458 2.818785 0.000000 14 H 2.815558 2.260195 1.081291 0.000000 15 H 4.089506 3.852273 1.080219 1.804704 0.000000 16 H 1.080111 1.805567 4.088980 3.849164 5.167404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.512169 -0.651898 -0.185775 2 1 0 -1.743646 -1.260493 -0.646024 3 1 0 -3.324724 -1.233733 0.227309 4 6 0 -2.458461 0.673923 -0.136064 5 1 0 -3.222950 1.286904 0.321472 6 1 0 -1.642909 1.251764 -0.553216 7 6 0 1.724741 0.719526 -0.346597 8 1 0 2.372904 1.152828 -1.114864 9 6 0 1.764603 -0.746320 -0.276240 10 1 0 2.560147 -1.205446 -0.871527 11 6 0 0.924595 -1.504585 0.432515 12 1 0 0.116656 -1.108333 1.033821 13 6 0 0.986392 1.506231 0.439548 14 1 0 0.332682 1.134100 1.216318 15 1 0 0.988540 2.583861 0.364850 16 1 0 0.985094 -2.582710 0.457538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3439554 1.6941377 1.3025631 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1743485101 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 -0.000394 0.000564 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.711856263434E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0034 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 0.000101686 0.000588948 0.000145873 2 1 -0.000186226 0.000035231 -0.000106529 3 1 0.000049053 0.000080302 -0.000052030 4 6 -0.000088206 -0.000556508 -0.000096451 5 1 0.000058570 -0.000097860 -0.000034425 6 1 0.000004733 -0.000091306 0.000077977 7 6 0.000243049 0.000140145 -0.000306973 8 1 -0.000069380 -0.000042641 -0.000043476 9 6 -0.000073117 -0.000223678 0.000123717 10 1 0.000013056 0.000015627 0.000117931 11 6 -0.000102064 -0.000091201 -0.000246494 12 1 0.000314928 -0.000003628 -0.000109422 13 6 -0.000048638 0.000333880 0.000267424 14 1 -0.000050673 0.000030954 0.000171136 15 1 -0.000081952 -0.000018016 -0.000063452 16 1 -0.000084819 -0.000100250 0.000155195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588948 RMS 0.000177976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677246 RMS 0.000128089 Search for a local minimum. Step number 26 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 19 20 21 22 23 18 24 25 26 DE= -2.31D-05 DEPred=-2.46D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 8.4090D-02 2.8363D-01 Trust test= 9.38D-01 RLast= 9.45D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03486 0.00000 0.00008 0.00137 0.00659 Eigenvalues --- 0.01163 0.01246 0.01762 0.02012 0.02236 Eigenvalues --- 0.02584 0.02629 0.02754 0.03148 0.03718 Eigenvalues --- 0.04369 0.07263 0.09571 0.12057 0.13778 Eigenvalues --- 0.14632 0.15049 0.15844 0.15990 0.16003 Eigenvalues --- 0.16228 0.18355 0.21469 0.25089 0.33699 Eigenvalues --- 0.34385 0.34609 0.35108 0.35359 0.35730 Eigenvalues --- 0.35870 0.35974 0.36812 0.48230 0.49144 Eigenvalues --- 0.62241 0.72797 RFO step: Lambda=-3.48658456D-02 EMin=-3.48636432D-02 I= 1 Eig= -3.49D-02 Dot1= 5.83D-05 I= 1 Stepn= 2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.83D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -1.24D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02782032 RMS(Int)= 0.00075476 Iteration 2 RMS(Cart)= 0.00074222 RMS(Int)= 0.00015089 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04653 -0.00006 0.00000 -0.01543 -0.01546 2.03107 R2 2.04354 -0.00010 0.00000 0.01824 0.01824 2.06178 R3 2.50925 -0.00068 0.00000 -0.03676 -0.03681 2.47245 R4 5.45812 0.00002 0.00000 0.01704 0.01711 5.47523 R5 4.74534 0.00005 0.00000 -0.01830 -0.01841 4.72693 R6 2.04364 -0.00011 0.00000 0.01879 0.01879 2.06243 R7 2.04671 -0.00006 0.00000 -0.01758 -0.01759 2.02911 R8 5.33276 -0.00006 0.00000 -0.00907 -0.00898 5.32379 R9 5.01688 0.00008 0.00000 -0.00809 -0.00818 5.00870 R10 2.06845 -0.00003 0.00000 0.02216 0.02216 2.09061 R11 2.77426 0.00038 0.00000 -0.00200 -0.00196 2.77230 R12 2.52269 0.00044 0.00000 0.02322 0.02326 2.54594 R13 2.06841 -0.00005 0.00000 0.01746 0.01746 2.08587 R14 2.52327 -0.00005 0.00000 -0.01122 -0.01121 2.51207 R15 2.04523 -0.00028 0.00000 -0.01497 -0.01498 2.03025 R16 2.04111 0.00010 0.00000 -0.00340 -0.00340 2.03771 R17 2.04334 0.00013 0.00000 -0.01094 -0.01093 2.03242 R18 2.04132 -0.00001 0.00000 0.00461 0.00461 2.04593 A1 1.97491 -0.00003 0.00000 0.00477 0.00473 1.97963 A2 2.15115 0.00011 0.00000 0.00050 0.00050 2.15164 A3 2.15713 -0.00009 0.00000 -0.00527 -0.00531 2.15183 A4 2.14643 0.00000 0.00000 -0.00511 -0.00518 2.14125 A5 1.77968 0.00005 0.00000 -0.00036 -0.00027 1.77941 A6 2.15700 -0.00008 0.00000 -0.00090 -0.00095 2.15605 A7 2.15166 0.00006 0.00000 -0.00502 -0.00498 2.14668 A8 1.97452 0.00001 0.00000 0.00589 0.00584 1.98037 A9 2.23217 0.00007 0.00000 0.01629 0.01637 2.24854 A10 1.85457 0.00006 0.00000 0.01855 0.01859 1.87316 A11 1.99634 -0.00002 0.00000 0.00650 0.00633 2.00267 A12 2.10315 0.00003 0.00000 -0.02067 -0.02083 2.08233 A13 2.18366 -0.00001 0.00000 0.01404 0.01417 2.19783 A14 1.99599 0.00000 0.00000 0.00645 0.00620 2.00219 A15 2.18386 0.00002 0.00000 0.02220 0.02229 2.20615 A16 2.10333 -0.00002 0.00000 -0.02854 -0.02878 2.07455 A17 1.91236 -0.00004 0.00000 -0.02384 -0.02386 1.88851 A18 1.71606 0.00001 0.00000 0.07758 0.07736 1.79342 A19 2.16111 -0.00019 0.00000 -0.01489 -0.01519 2.14592 A20 2.14587 0.00020 0.00000 0.00154 0.00107 2.14694 A21 1.97620 -0.00001 0.00000 0.01351 0.01331 1.98952 A22 1.82866 -0.00015 0.00000 -0.02481 -0.02467 1.80400 A23 1.63833 0.00002 0.00000 0.06920 0.06910 1.70743 A24 2.15869 0.00003 0.00000 -0.01003 -0.01042 2.14827 A25 2.14847 0.00003 0.00000 0.00049 0.00019 2.14867 A26 1.97600 -0.00006 0.00000 0.00926 0.00883 1.98483 D1 -1.95905 -0.00002 0.00000 -0.00021 -0.00032 -1.95938 D2 -1.85497 -0.00008 0.00000 -0.00508 -0.00501 -1.85998 D3 1.18273 0.00004 0.00000 0.01307 0.01300 1.19574 D4 1.28682 -0.00002 0.00000 0.00819 0.00832 1.29513 D5 3.14086 -0.00010 0.00000 -0.01506 -0.01505 3.12581 D6 0.00189 -0.00009 0.00000 -0.00255 -0.00254 -0.00065 D7 -0.00051 -0.00002 0.00000 -0.00041 -0.00043 -0.00094 D8 -3.13949 -0.00002 0.00000 0.01211 0.01209 -3.12740 D9 -1.78828 0.00008 0.00000 -0.00199 -0.00196 -1.79024 D10 2.23559 -0.00014 0.00000 -0.03735 -0.03753 2.19806 D11 -1.26891 -0.00004 0.00000 -0.02308 -0.02320 -1.29211 D12 -1.39186 -0.00010 0.00000 -0.02700 -0.02696 -1.41883 D13 1.87505 -0.00003 0.00000 -0.01174 -0.01182 1.86323 D14 1.75210 -0.00009 0.00000 -0.01566 -0.01558 1.73652 D15 1.79850 -0.00005 0.00000 -0.01375 -0.01355 1.78495 D16 -2.29039 -0.00005 0.00000 0.00585 0.00567 -2.28472 D17 0.17967 0.00009 0.00000 0.02084 0.02091 0.20058 D18 -2.95753 0.00011 0.00000 -0.00958 -0.00992 -2.96745 D19 -2.95474 0.00006 0.00000 0.04215 0.04247 -2.91227 D20 0.19124 0.00008 0.00000 0.01172 0.01164 0.20288 D21 1.82693 0.00000 0.00000 0.03015 0.02994 1.85687 D22 -3.13688 -0.00002 0.00000 0.01420 0.01423 -3.12264 D23 -0.00195 0.00007 0.00000 -0.03976 -0.03985 -0.04180 D24 -1.32226 0.00004 0.00000 0.00774 0.00760 -1.31465 D25 -0.00287 0.00002 0.00000 -0.00821 -0.00811 -0.01098 D26 3.13205 0.00011 0.00000 -0.06217 -0.06219 3.06986 D27 1.14246 -0.00009 0.00000 -0.00953 -0.00947 1.13299 D28 0.00215 -0.00004 0.00000 0.02722 0.02703 0.02918 D29 3.13954 0.00002 0.00000 0.07733 0.07726 -3.06638 D30 -1.99449 -0.00007 0.00000 -0.04179 -0.04154 -2.03603 D31 -3.13480 -0.00002 0.00000 -0.00504 -0.00504 -3.13984 D32 0.00259 0.00004 0.00000 0.04507 0.04519 0.04778 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.092148 0.001800 NO RMS Displacement 0.027616 0.001200 NO Predicted change in Energy=-8.285850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492256 -0.667138 -0.387313 2 1 0 -1.692871 -1.256375 -0.798373 3 1 0 -3.342445 -1.263174 -0.052189 4 6 0 -2.455936 0.638496 -0.311051 5 1 0 -3.271054 1.241760 0.092426 6 1 0 -1.621844 1.221292 -0.653979 7 6 0 1.705656 0.733768 -0.211091 8 1 0 2.416635 1.183505 -0.929530 9 6 0 1.750373 -0.730769 -0.138039 10 1 0 2.611694 -1.192397 -0.651252 11 6 0 0.885750 -1.515741 0.497068 12 1 0 0.024728 -1.137002 1.016160 13 6 0 0.916233 1.538325 0.526876 14 1 0 0.216514 1.167453 1.254588 15 1 0 0.965974 2.618897 0.481676 16 1 0 1.008017 -2.584460 0.572208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074796 0.000000 3 H 1.091049 1.810505 0.000000 4 C 1.308363 2.100068 2.114062 0.000000 5 H 2.116734 3.086237 2.510121 1.091393 0.000000 6 H 2.096400 2.482887 3.081427 1.073760 1.810368 7 C 4.429002 3.981903 5.431054 4.163882 5.011768 8 H 5.274096 4.781030 6.318462 4.941811 5.779065 9 C 4.250422 3.545170 5.121290 4.426946 5.399880 10 H 5.137691 4.307554 5.984618 5.398962 6.409751 11 C 3.593492 2.897366 4.271195 4.057174 5.004654 12 H 2.919884 2.501385 3.534847 3.326797 4.168210 13 C 4.161443 4.046487 5.130307 3.589337 4.220198 14 H 3.660464 3.706122 4.503532 3.142135 3.676856 15 H 4.848971 4.870904 5.823913 4.032353 4.472184 16 H 4.104719 3.307128 4.589355 4.813165 5.760260 6 7 8 9 10 6 H 0.000000 7 C 3.392062 0.000000 8 H 4.048045 1.106305 0.000000 9 C 3.930469 1.467039 2.175962 0.000000 10 H 4.873269 2.173651 2.400084 1.103795 0.000000 11 C 3.886424 2.496802 3.415365 1.329329 2.098112 12 H 3.325976 2.798472 3.858974 2.115432 3.078267 13 C 2.817226 1.347255 2.120901 2.507327 3.423364 14 H 2.650488 2.133973 3.100187 2.809872 3.864972 15 H 3.152747 2.140273 2.481182 3.495653 4.303241 16 H 4.785755 3.480071 4.293831 2.119366 2.450811 11 12 13 14 15 11 C 0.000000 12 H 1.074364 0.000000 13 C 3.054364 2.862090 0.000000 14 H 2.867271 2.324681 1.075509 0.000000 15 H 4.135444 3.908759 1.082660 1.807145 0.000000 16 H 1.078312 1.805293 4.124056 3.894736 5.204314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.504487 -0.641465 -0.189786 2 1 0 -1.746391 -1.242704 -0.657751 3 1 0 -3.331930 -1.225369 0.216146 4 6 0 -2.448258 0.664193 -0.127270 5 1 0 -3.222484 1.279581 0.334261 6 1 0 -1.637618 1.234984 -0.539606 7 6 0 1.709030 0.713003 -0.356377 8 1 0 2.365894 1.149408 -1.132256 9 6 0 1.743657 -0.751376 -0.275140 10 1 0 2.556801 -1.226464 -0.850858 11 6 0 0.923465 -1.521850 0.432510 12 1 0 0.110194 -1.129605 1.014741 13 6 0 0.988967 1.531810 0.434926 14 1 0 0.344904 1.174202 1.218519 15 1 0 1.046576 2.611390 0.377139 16 1 0 1.039807 -2.591312 0.506490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2880556 1.7071817 1.3054608 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1577912498 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001251 -0.000693 0.000518 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.726927523886E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0035 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 -0.007920016 -0.027163330 0.000739056 2 1 0.003068232 -0.003933764 -0.001344299 3 1 0.003422516 0.000999217 -0.001021977 4 6 -0.006065878 0.026987179 0.003676968 5 1 0.003504083 -0.001501676 -0.001171836 6 1 0.003896306 0.004572102 -0.000957581 7 6 -0.005010786 0.011944012 0.003294987 8 1 -0.003810099 -0.003422205 0.003340597 9 6 0.009917237 0.002578141 -0.005557606 10 1 -0.001986919 0.003642873 0.000623985 11 6 -0.002031447 -0.001326854 0.004944046 12 1 -0.004357950 0.000081855 0.002109283 13 6 0.012667791 -0.009499474 -0.006832719 14 1 -0.002474446 -0.000403376 0.001172866 15 1 -0.001208610 -0.002133298 -0.001646990 16 1 -0.001610015 -0.001421404 -0.001368781 ------------------------------------------------------------------- Cartesian Forces: Max 0.027163330 RMS 0.007095565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028429805 RMS 0.004263445 Search for a local minimum. Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 19 20 21 22 23 18 24 25 27 26 ITU= 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98118. Iteration 1 RMS(Cart)= 0.02689676 RMS(Int)= 0.00071050 Iteration 2 RMS(Cart)= 0.00071330 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 0.00361 0.01517 0.00000 0.01517 2.04624 R2 2.06178 -0.00353 -0.01790 0.00000 -0.01790 2.04388 R3 2.47245 0.02843 0.03611 0.00000 0.03611 2.50856 R4 5.47523 0.00003 -0.01679 0.00000 -0.01679 5.45844 R5 4.72693 -0.00009 0.01806 0.00000 0.01806 4.74500 R6 2.06243 -0.00388 -0.01844 0.00000 -0.01844 2.04399 R7 2.02911 0.00533 0.01726 0.00000 0.01726 2.04638 R8 5.32379 0.00060 0.00881 0.00000 0.00881 5.33259 R9 5.00870 -0.00063 0.00803 0.00000 0.00803 5.01672 R10 2.09061 -0.00601 -0.02174 0.00000 -0.02174 2.06887 R11 2.77230 -0.00180 0.00192 0.00000 0.00192 2.77422 R12 2.54594 -0.01501 -0.02282 0.00000 -0.02282 2.52312 R13 2.08587 -0.00336 -0.01713 0.00000 -0.01713 2.06874 R14 2.51207 0.01010 0.01099 0.00000 0.01099 2.52306 R15 2.03025 0.00407 0.01469 0.00000 0.01469 2.04495 R16 2.03771 0.00113 0.00334 0.00000 0.00334 2.04105 R17 2.03242 0.00255 0.01072 0.00000 0.01072 2.04314 R18 2.04593 -0.00212 -0.00453 0.00000 -0.00453 2.04140 A1 1.97963 0.00032 -0.00464 0.00000 -0.00464 1.97499 A2 2.15164 -0.00285 -0.00049 0.00000 -0.00049 2.15116 A3 2.15183 0.00254 0.00521 0.00000 0.00521 2.15704 A4 2.14125 -0.00151 0.00508 0.00000 0.00509 2.14633 A5 1.77941 -0.00219 0.00026 0.00000 0.00026 1.77967 A6 2.15605 0.00149 0.00093 0.00000 0.00093 2.15698 A7 2.14668 -0.00130 0.00489 0.00000 0.00489 2.15157 A8 1.98037 -0.00019 -0.00573 0.00000 -0.00573 1.97463 A9 2.24854 -0.00004 -0.01607 0.00000 -0.01607 2.23247 A10 1.87316 -0.00051 -0.01824 0.00000 -0.01824 1.85492 A11 2.00267 -0.00170 -0.00621 0.00000 -0.00621 1.99647 A12 2.08233 0.00049 0.02043 0.00000 0.02044 2.10277 A13 2.19783 0.00120 -0.01390 0.00000 -0.01391 2.18393 A14 2.00219 -0.00286 -0.00609 0.00000 -0.00608 1.99611 A15 2.20615 0.00050 -0.02187 0.00000 -0.02187 2.18427 A16 2.07455 0.00237 0.02823 0.00000 0.02824 2.10279 A17 1.88851 0.00092 0.02341 0.00000 0.02341 1.91192 A18 1.79342 -0.00217 -0.07591 0.00000 -0.07591 1.71752 A19 2.14592 0.00178 0.01491 0.00000 0.01491 2.16083 A20 2.14694 -0.00015 -0.00105 0.00000 -0.00104 2.14590 A21 1.98952 -0.00158 -0.01306 0.00000 -0.01306 1.97646 A22 1.80400 0.00270 0.02420 0.00000 0.02420 1.82819 A23 1.70743 -0.00259 -0.06780 0.00000 -0.06780 1.63963 A24 2.14827 0.00156 0.01023 0.00000 0.01023 2.15850 A25 2.14867 -0.00136 -0.00019 0.00000 -0.00018 2.14848 A26 1.98483 -0.00015 -0.00867 0.00000 -0.00866 1.97618 D1 -1.95938 -0.00025 0.00032 0.00000 0.00032 -1.95906 D2 -1.85998 0.00059 0.00491 0.00000 0.00491 -1.85507 D3 1.19574 -0.00129 -0.01276 0.00000 -0.01276 1.18298 D4 1.29513 -0.00045 -0.00816 0.00000 -0.00816 1.28697 D5 3.12581 0.00132 0.01477 0.00000 0.01477 3.14058 D6 -0.00065 0.00056 0.00249 0.00000 0.00249 0.00184 D7 -0.00094 0.00020 0.00042 0.00000 0.00042 -0.00052 D8 -3.12740 -0.00056 -0.01186 0.00000 -0.01186 -3.13926 D9 -1.79024 0.00022 0.00193 0.00000 0.00193 -1.78832 D10 2.19806 0.00124 0.03682 0.00000 0.03683 2.23489 D11 -1.29211 0.00115 0.02276 0.00000 0.02276 -1.26934 D12 -1.41883 0.00109 0.02646 0.00000 0.02646 -1.39237 D13 1.86323 0.00045 0.01160 0.00000 0.01160 1.87483 D14 1.73652 0.00038 0.01529 0.00000 0.01529 1.75181 D15 1.78495 0.00103 0.01329 0.00000 0.01329 1.79824 D16 -2.28472 -0.00054 -0.00557 0.00000 -0.00556 -2.29028 D17 0.20058 0.00023 -0.02052 0.00000 -0.02052 0.18006 D18 -2.96745 0.00042 0.00973 0.00000 0.00974 -2.95771 D19 -2.91227 0.00065 -0.04167 0.00000 -0.04168 -2.95395 D20 0.20288 0.00084 -0.01142 0.00000 -0.01142 0.19146 D21 1.85687 -0.00101 -0.02938 0.00000 -0.02937 1.82750 D22 -3.12264 -0.00002 -0.01396 0.00000 -0.01397 -3.13661 D23 -0.04180 0.00088 0.03910 0.00000 0.03910 -0.00270 D24 -1.31465 -0.00148 -0.00746 0.00000 -0.00746 -1.32211 D25 -0.01098 -0.00049 0.00796 0.00000 0.00795 -0.00303 D26 3.06986 0.00041 0.06102 0.00000 0.06102 3.13088 D27 1.13299 0.00142 0.00930 0.00000 0.00929 1.14228 D28 0.02918 0.00046 -0.02652 0.00000 -0.02652 0.00266 D29 -3.06638 -0.00088 -0.07581 0.00000 -0.07581 3.14099 D30 -2.03603 0.00155 0.04076 0.00000 0.04076 -1.99527 D31 -3.13984 0.00059 0.00494 0.00000 0.00494 -3.13490 D32 0.04778 -0.00075 -0.04434 0.00000 -0.04434 0.00344 Item Value Threshold Converged? Maximum Force 0.028430 0.000450 NO RMS Force 0.004263 0.000300 NO Maximum Displacement 0.090393 0.001800 NO RMS Displacement 0.027092 0.001200 NO Predicted change in Energy=-9.209052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495920 -0.674808 -0.378086 2 1 0 -1.687787 -1.273429 -0.779439 3 1 0 -3.332742 -1.266637 -0.032722 4 6 0 -2.459568 0.650819 -0.318280 5 1 0 -3.263886 1.254058 0.080605 6 1 0 -1.619764 1.238526 -0.667553 7 6 0 1.726140 0.738030 -0.200172 8 1 0 2.428325 1.181591 -0.913457 9 6 0 1.774973 -0.727679 -0.133113 10 1 0 2.619615 -1.176325 -0.665777 11 6 0 0.890017 -1.497896 0.504251 12 1 0 0.033407 -1.112648 1.041682 13 6 0 0.920885 1.514106 0.529195 14 1 0 0.212225 1.131959 1.250802 15 1 0 0.919067 2.592151 0.460011 16 1 0 0.960183 -2.575378 0.530238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082826 0.000000 3 H 1.081577 1.806519 0.000000 4 C 1.327473 2.123922 2.126174 0.000000 5 H 2.126192 3.100315 2.524181 1.081635 0.000000 6 H 2.124215 2.515365 3.100507 1.082895 1.806410 7 C 4.455734 4.004549 5.444173 4.188282 5.024488 8 H 5.289710 4.794524 6.321345 4.952519 5.778812 9 C 4.278240 3.564588 5.137052 4.457115 5.418769 10 H 5.148105 4.309995 5.986607 5.409002 6.409323 11 C 3.594518 2.888480 4.263040 4.063650 5.000763 12 H 2.933418 2.510944 3.536809 3.342788 4.170984 13 C 4.158012 4.035845 5.112888 3.590395 4.216772 14 H 3.640293 3.676658 4.468499 3.135600 3.669825 15 H 4.799746 4.824379 5.762891 3.973623 4.408121 16 H 4.047452 3.228323 4.523155 4.777345 5.719223 6 7 8 9 10 6 H 0.000000 7 C 3.415262 0.000000 8 H 4.055950 1.094799 0.000000 9 C 3.959271 1.468055 2.163589 0.000000 10 H 4.878917 2.163294 2.378593 1.094730 0.000000 11 C 3.893601 2.488912 3.399403 1.335146 2.112790 12 H 3.344021 2.798670 3.849900 2.135742 3.099667 13 C 2.821887 1.335180 2.112862 2.488718 3.398831 14 H 2.654736 2.133646 3.097996 2.795649 3.846684 15 H 3.090204 2.127199 2.480717 3.479316 4.284936 16 H 4.757803 3.478342 4.284217 2.125538 2.478208 11 12 13 14 15 11 C 0.000000 12 H 1.082140 0.000000 13 C 3.012263 2.819591 0.000000 14 H 2.816536 2.261408 1.081182 0.000000 15 H 4.090390 3.853345 1.080265 1.804754 0.000000 16 H 1.080077 1.805566 4.089673 3.850065 5.168170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.512026 -0.651704 -0.185852 2 1 0 -1.743699 -1.260164 -0.646245 3 1 0 -3.324861 -1.233579 0.227100 4 6 0 -2.458272 0.673739 -0.135903 5 1 0 -3.222944 1.286768 0.321705 6 1 0 -1.642811 1.251446 -0.552965 7 6 0 1.724449 0.719404 -0.346787 8 1 0 2.372769 1.152764 -1.115204 9 6 0 1.764210 -0.746414 -0.276220 10 1 0 2.560081 -1.205849 -0.871152 11 6 0 0.924574 -1.504907 0.432522 12 1 0 0.116533 -1.108725 1.033470 13 6 0 0.986441 1.506713 0.439466 14 1 0 0.332912 1.134864 1.216372 15 1 0 0.989630 2.584409 0.365091 16 1 0 0.986135 -2.582916 0.458472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3428809 1.6943791 1.3026167 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1738943405 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000013 0.000010 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001227 0.000680 -0.000508 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.711850781639E-01 A.U. after 6 cycles NFock= 5 Conv=0.23D-08 -V/T= 1.0034 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 -0.000047754 0.000093411 0.000165102 2 1 -0.000125853 -0.000038148 -0.000127951 3 1 0.000113225 0.000098489 -0.000071262 4 6 -0.000201096 -0.000064339 -0.000033482 5 1 0.000124109 -0.000125306 -0.000056415 6 1 0.000076390 -0.000005289 0.000058187 7 6 0.000132398 0.000363865 -0.000235075 8 1 -0.000140826 -0.000107010 0.000021770 9 6 0.000113148 -0.000175022 0.000015901 10 1 -0.000025659 0.000084027 0.000130247 11 6 -0.000136293 -0.000112923 -0.000149953 12 1 0.000228984 -0.000001018 -0.000067844 13 6 0.000201084 0.000149355 0.000129064 14 1 -0.000095567 0.000021892 0.000188789 15 1 -0.000101487 -0.000059947 -0.000092829 16 1 -0.000114803 -0.000122037 0.000125750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363865 RMS 0.000128775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333112 RMS 0.000088831 Search for a local minimum. Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 19 20 21 22 23 18 24 25 27 26 28 ITU= 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00093 0.00001 0.00061 0.00487 0.00650 Eigenvalues --- 0.00874 0.01627 0.01698 0.02007 0.02215 Eigenvalues --- 0.02372 0.02691 0.03038 0.03293 0.03637 Eigenvalues --- 0.04592 0.05881 0.09422 0.11672 0.13751 Eigenvalues --- 0.14577 0.15122 0.15691 0.15971 0.16008 Eigenvalues --- 0.16195 0.17971 0.20625 0.30743 0.33003 Eigenvalues --- 0.34381 0.34590 0.34918 0.35534 0.35740 Eigenvalues --- 0.35869 0.35989 0.37187 0.56864 0.61314 Eigenvalues --- 0.66214 0.81558 RFO step: Lambda=-9.48352979D-04 EMin=-9.27193330D-04 I= 1 Eig= -9.27D-04 Dot1= 2.90D-05 I= 1 Stepn= 2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.90D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= 1.58D-05. Quartic linear search produced a step of -0.00017. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02865604 RMS(Int)= 0.00055150 Iteration 2 RMS(Cart)= 0.00062965 RMS(Int)= 0.00015785 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04624 0.00001 0.00000 0.00098 0.00107 2.04731 R2 2.04388 -0.00016 0.00000 0.00035 0.00035 2.04423 R3 2.50856 -0.00016 0.00000 0.00141 0.00153 2.51009 R4 5.45844 0.00002 0.00000 0.00129 0.00107 5.45951 R5 4.74500 0.00005 0.00000 -0.10609 -0.10591 4.63909 R6 2.04399 -0.00018 0.00000 0.00052 0.00052 2.04451 R7 2.04638 0.00004 0.00000 0.00095 0.00099 2.04736 R8 5.33259 -0.00004 0.00000 -0.05504 -0.05500 5.27759 R9 5.01672 0.00007 0.00000 -0.01634 -0.01635 5.00038 R10 2.06887 -0.00015 0.00000 -0.00022 -0.00022 2.06865 R11 2.77422 0.00033 0.00000 -0.00224 -0.00235 2.77187 R12 2.52312 0.00014 0.00000 -0.00198 -0.00208 2.52104 R13 2.06874 -0.00012 0.00000 0.00009 0.00009 2.06883 R14 2.52306 0.00014 0.00000 0.00042 0.00039 2.52345 R15 2.04495 -0.00020 0.00000 0.00271 0.00287 2.04781 R16 2.04105 0.00012 0.00000 -0.00106 -0.00106 2.03999 R17 2.04314 0.00018 0.00000 -0.00116 -0.00118 2.04196 R18 2.04140 -0.00005 0.00000 -0.00022 -0.00022 2.04118 A1 1.97499 -0.00002 0.00000 0.00318 0.00306 1.97805 A2 2.15116 0.00006 0.00000 -0.00729 -0.00704 2.14411 A3 2.15704 -0.00004 0.00000 0.00411 0.00399 2.16102 A4 2.14633 -0.00003 0.00000 -0.00929 -0.00938 2.13695 A5 1.77967 0.00000 0.00000 -0.00700 -0.00641 1.77326 A6 2.15698 -0.00005 0.00000 0.00438 0.00428 2.16126 A7 2.15157 0.00004 0.00000 -0.00717 -0.00697 2.14460 A8 1.97463 0.00001 0.00000 0.00280 0.00270 1.97733 A9 2.23247 0.00007 0.00000 0.02460 0.02454 2.25701 A10 1.85492 0.00005 0.00000 0.02041 0.02039 1.87531 A11 1.99647 -0.00005 0.00000 0.00056 0.00072 1.99719 A12 2.10277 0.00004 0.00000 0.00029 0.00045 2.10321 A13 2.18393 0.00001 0.00000 -0.00090 -0.00125 2.18267 A14 1.99611 -0.00005 0.00000 0.00031 0.00046 1.99657 A15 2.18427 0.00003 0.00000 -0.00185 -0.00216 2.18211 A16 2.10279 0.00002 0.00000 0.00155 0.00171 2.10450 A17 1.91192 -0.00002 0.00000 0.01577 0.01550 1.92741 A18 1.71752 -0.00003 0.00000 0.03004 0.02990 1.74742 A19 2.16083 -0.00015 0.00000 0.00321 0.00332 2.16414 A20 2.14590 0.00019 0.00000 -0.00342 -0.00372 2.14218 A21 1.97646 -0.00004 0.00000 0.00021 0.00040 1.97685 A22 1.82819 -0.00010 0.00000 -0.01370 -0.01375 1.81444 A23 1.63963 -0.00003 0.00000 0.00043 0.00046 1.64009 A24 2.15850 0.00006 0.00000 -0.00060 -0.00068 2.15782 A25 2.14848 0.00000 0.00000 -0.00007 -0.00002 2.14846 A26 1.97618 -0.00006 0.00000 0.00067 0.00069 1.97686 D1 -1.95906 -0.00003 0.00000 -0.01181 -0.01190 -1.97096 D2 -1.85507 -0.00007 0.00000 -0.01637 -0.01639 -1.87145 D3 1.18298 0.00002 0.00000 -0.01312 -0.01310 1.16988 D4 1.28697 -0.00003 0.00000 -0.01768 -0.01758 1.26939 D5 3.14058 -0.00007 0.00000 0.00210 0.00193 -3.14068 D6 0.00184 -0.00008 0.00000 0.00021 0.00005 0.00189 D7 -0.00052 -0.00002 0.00000 0.00066 0.00061 0.00009 D8 -3.13926 -0.00003 0.00000 -0.00123 -0.00127 -3.14054 D9 -1.78832 0.00008 0.00000 -0.00158 -0.00119 -1.78950 D10 2.23489 -0.00011 0.00000 -0.02269 -0.02317 2.21172 D11 -1.26934 -0.00002 0.00000 -0.02336 -0.02352 -1.29286 D12 -1.39237 -0.00008 0.00000 -0.02339 -0.02351 -1.41588 D13 1.87483 -0.00003 0.00000 -0.02508 -0.02522 1.84961 D14 1.75181 -0.00008 0.00000 -0.02511 -0.02522 1.72659 D15 1.79824 -0.00003 0.00000 0.00922 0.00906 1.80730 D16 -2.29028 -0.00006 0.00000 0.00554 0.00551 -2.28477 D17 0.18006 0.00010 0.00000 0.06418 0.06418 0.24424 D18 -2.95771 0.00012 0.00000 0.05966 0.05970 -2.89801 D19 -2.95395 0.00007 0.00000 0.07259 0.07256 -2.88139 D20 0.19146 0.00009 0.00000 0.06807 0.06808 0.25955 D21 1.82750 -0.00002 0.00000 -0.01669 -0.01661 1.81088 D22 -3.13661 -0.00002 0.00000 -0.00483 -0.00485 -3.14146 D23 -0.00270 0.00008 0.00000 -0.00700 -0.00701 -0.00970 D24 -1.32211 0.00001 0.00000 -0.02557 -0.02547 -1.34758 D25 -0.00303 0.00001 0.00000 -0.01372 -0.01370 -0.01673 D26 3.13088 0.00011 0.00000 -0.01588 -0.01586 3.11502 D27 1.14228 -0.00006 0.00000 -0.03840 -0.03856 1.10373 D28 0.00266 -0.00003 0.00000 0.01614 0.01625 0.01891 D29 3.14099 0.00001 0.00000 0.01434 0.01426 -3.12793 D30 -1.99527 -0.00004 0.00000 -0.04316 -0.04329 -2.03856 D31 -3.13490 -0.00001 0.00000 0.01137 0.01152 -3.12338 D32 0.00344 0.00003 0.00000 0.00957 0.00953 0.01297 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.110835 0.001800 NO RMS Displacement 0.028706 0.001200 NO Predicted change in Energy=-4.868294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501027 -0.676986 -0.384169 2 1 0 -1.694825 -1.272596 -0.795292 3 1 0 -3.343489 -1.268038 -0.050822 4 6 0 -2.448583 0.647706 -0.301824 5 1 0 -3.243444 1.257790 0.106249 6 1 0 -1.596902 1.224807 -0.641511 7 6 0 1.713103 0.737451 -0.213275 8 1 0 2.393730 1.176505 -0.949689 9 6 0 1.779421 -0.725020 -0.122123 10 1 0 2.651418 -1.169562 -0.612569 11 6 0 0.880489 -1.496021 0.494838 12 1 0 -0.009627 -1.116979 0.983030 13 6 0 0.922735 1.516343 0.527273 14 1 0 0.233028 1.137511 1.267811 15 1 0 0.916700 2.593723 0.450245 16 1 0 0.972442 -2.570195 0.550014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083391 0.000000 3 H 1.081760 1.808964 0.000000 4 C 1.328285 2.121137 2.129304 0.000000 5 H 2.129566 3.100621 2.532684 1.081910 0.000000 6 H 2.121435 2.504049 3.100606 1.083417 1.808682 7 C 4.448453 3.999126 5.442197 4.163595 4.994017 8 H 5.264398 4.768460 6.300749 4.913996 5.735795 9 C 4.288730 3.580974 5.152102 4.448897 5.404892 10 H 5.180974 4.351302 6.021974 5.423010 6.415461 11 C 3.588610 2.889047 4.265174 4.038930 4.974062 12 H 2.875744 2.454901 3.493753 3.273144 4.106805 13 C 4.166961 4.047095 5.127147 3.578787 4.195374 14 H 3.673757 3.712361 4.507431 3.145584 3.667363 15 H 4.803607 4.829062 5.771783 3.959510 4.382904 16 H 4.064717 3.256980 4.547953 4.773251 5.711750 6 7 8 9 10 6 H 0.000000 7 C 3.372987 0.000000 8 H 4.002806 1.094681 0.000000 9 C 3.933338 1.466809 2.162878 0.000000 10 H 4.876687 2.162538 2.384132 1.094776 0.000000 11 C 3.851190 2.486578 3.393958 1.335350 2.114028 12 H 3.262291 2.799617 3.843384 2.139086 3.103202 13 C 2.792780 1.334079 2.112045 2.485827 3.391411 14 H 2.646087 2.131733 3.096363 2.791464 3.834974 15 H 3.063341 2.126091 2.479907 3.476485 4.277982 16 H 4.735325 3.474437 4.278660 2.123123 2.476355 11 12 13 14 15 11 C 0.000000 12 H 1.083656 0.000000 13 C 3.012835 2.830441 0.000000 14 H 2.819962 2.285324 1.080558 0.000000 15 H 4.090147 3.861509 1.080147 1.804543 0.000000 16 H 1.079514 1.806599 4.086903 3.848253 5.165182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.518068 -0.647080 -0.193563 2 1 0 -1.753525 -1.255409 -0.661695 3 1 0 -3.339627 -1.225259 0.207629 4 6 0 -2.442834 0.677258 -0.124225 5 1 0 -3.196124 1.299895 0.339896 6 1 0 -1.612749 1.241332 -0.532356 7 6 0 1.714069 0.713399 -0.357407 8 1 0 2.341276 1.139443 -1.146980 9 6 0 1.768898 -0.749279 -0.262019 10 1 0 2.594805 -1.207853 -0.815302 11 6 0 0.910677 -1.505067 0.427474 12 1 0 0.065714 -1.111763 0.980339 13 6 0 0.993034 1.506627 0.436735 14 1 0 0.357847 1.140940 1.230723 15 1 0 0.994569 2.583547 0.353314 16 1 0 0.993151 -2.580020 0.482463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3531569 1.7009943 1.3063570 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2646938396 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000537 0.000132 0.001366 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.711823504408E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0034 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 0.000109548 0.001105274 0.000250618 2 1 -0.000554880 -0.000353672 -0.000095331 3 1 0.000318927 0.000394931 -0.000183100 4 6 -0.000124502 -0.001059418 -0.000025947 5 1 0.000309524 -0.000477358 -0.000243600 6 1 -0.000233182 0.000335212 0.000155774 7 6 0.001125510 0.000526367 -0.001159915 8 1 -0.000008512 -0.000071339 -0.000098363 9 6 -0.000352525 -0.000984203 0.000525844 10 1 -0.000041690 0.000040843 0.000275959 11 6 -0.000245812 0.000034213 -0.000319098 12 1 0.001173590 -0.000043937 -0.000241832 13 6 -0.000470700 0.001040420 0.000723325 14 1 -0.000208438 -0.000000271 0.000631307 15 1 -0.000349671 0.000055917 -0.000242411 16 1 -0.000447188 -0.000542978 0.000046771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173590 RMS 0.000513300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799736 RMS 0.000398277 Search for a local minimum. Step number 29 out of a maximum of 86 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 19 20 21 22 23 18 24 25 27 26 28 29 ITU= 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00006 0.00050 0.00338 0.00740 Eigenvalues --- 0.01080 0.01430 0.01780 0.01986 0.02078 Eigenvalues --- 0.02271 0.02539 0.02895 0.03342 0.03379 Eigenvalues --- 0.04833 0.05474 0.09515 0.11191 0.13906 Eigenvalues --- 0.14194 0.15071 0.15786 0.15993 0.16069 Eigenvalues --- 0.16242 0.18507 0.20328 0.27647 0.33514 Eigenvalues --- 0.34424 0.34642 0.35257 0.35421 0.35790 Eigenvalues --- 0.35869 0.36018 0.36446 0.50437 0.62943 Eigenvalues --- 0.69709 0.71180 Eigenvalue 1 is 5.40D-06 Eigenvector: D20 D19 D18 D17 R5 1 -0.38266 -0.37228 -0.36973 -0.35935 0.24370 R9 D27 R8 D30 D24 1 -0.20765 0.18525 0.18506 0.17426 0.16811 Eigenvalue 2 is 6.06D-05 Eigenvector: R9 R5 R8 A22 D27 1 0.44427 0.42882 -0.28166 -0.24607 0.23841 D21 D30 A17 D24 R4 1 -0.23728 0.23454 -0.23289 -0.23037 -0.22601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-2.96618940D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.20279 1.20279 Iteration 1 RMS(Cart)= 0.15565348 RMS(Int)= 0.14323894 Iteration 2 RMS(Cart)= 0.11799834 RMS(Int)= 0.06620619 Iteration 3 RMS(Cart)= 0.08168292 RMS(Int)= 0.01800291 Iteration 4 RMS(Cart)= 0.00886779 RMS(Int)= 0.01651465 Iteration 5 RMS(Cart)= 0.00017088 RMS(Int)= 0.01651438 Iteration 6 RMS(Cart)= 0.00000402 RMS(Int)= 0.01651438 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.01651438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04731 -0.00008 -0.00128 -0.00818 -0.00545 2.04186 R2 2.04423 -0.00052 -0.00042 0.02638 0.02596 2.07019 R3 2.51009 -0.00120 -0.00184 0.01772 0.02860 2.53870 R4 5.45951 -0.00003 -0.00129 0.25963 0.24782 5.70733 R5 4.63909 0.00022 0.12738 -0.44442 -0.30196 4.33713 R6 2.04451 -0.00059 -0.00063 0.02650 0.02587 2.07038 R7 2.04736 -0.00010 -0.00119 -0.00585 0.00301 2.05037 R8 5.27759 -0.00013 0.06616 -0.52377 -0.44163 4.83596 R9 5.00038 0.00019 0.01966 0.58467 0.58501 5.58539 R10 2.06865 0.00003 0.00027 0.00483 0.00509 2.07374 R11 2.77187 0.00155 0.00283 -0.02260 -0.03623 2.73564 R12 2.52104 0.00180 0.00250 -0.00189 -0.00344 2.51760 R13 2.06883 -0.00017 -0.00011 0.00561 0.00550 2.07433 R14 2.52345 -0.00010 -0.00046 -0.01492 -0.02859 2.49486 R15 2.04781 -0.00101 -0.00345 0.00531 0.01152 2.05934 R16 2.03999 0.00050 0.00128 -0.00344 -0.00215 2.03783 R17 2.04196 0.00051 0.00142 -0.01509 0.00222 2.04418 R18 2.04118 0.00008 0.00027 0.00147 0.00174 2.04292 A1 1.97805 -0.00010 -0.00368 -0.00035 -0.01133 1.96672 A2 2.14411 0.00046 0.00847 -0.00808 0.01548 2.15960 A3 2.16102 -0.00036 -0.00479 0.00844 -0.00439 2.15663 A4 2.13695 -0.00009 0.01128 -0.22012 -0.20753 1.92943 A5 1.77326 0.00009 0.00771 -0.17167 -0.14333 1.62994 A6 2.16126 -0.00036 -0.00515 0.00864 -0.00732 2.15394 A7 2.14460 0.00035 0.00839 -0.00757 0.02247 2.16707 A8 1.97733 0.00001 -0.00324 -0.00107 -0.01517 1.96216 A9 2.25701 -0.00006 -0.02951 0.25780 0.21978 2.47679 A10 1.87531 -0.00012 -0.02453 0.23842 0.24986 2.12517 A11 1.99719 0.00000 -0.00087 0.02449 0.03520 2.03239 A12 2.10321 0.00018 -0.00054 -0.00506 0.00557 2.10878 A13 2.18267 -0.00018 0.00151 -0.01980 -0.04093 2.14174 A14 1.99657 -0.00003 -0.00056 0.03183 0.05798 2.05455 A15 2.18211 0.00017 0.00260 -0.02433 -0.07524 2.10687 A16 2.10450 -0.00014 -0.00205 -0.00749 0.01692 2.12142 A17 1.92741 -0.00003 -0.01864 0.07426 0.04154 1.96895 A18 1.74742 -0.00026 -0.03597 0.22064 0.17731 1.92473 A19 2.16414 -0.00056 -0.00399 0.01918 0.00074 2.16488 A20 2.14218 0.00059 0.00447 -0.02183 -0.01380 2.12838 A21 1.97685 -0.00003 -0.00048 0.00262 0.01294 1.98979 A22 1.81444 -0.00027 0.01654 -0.30205 -0.30516 1.50928 A23 1.64009 -0.00006 -0.00055 -0.19961 -0.19738 1.44271 A24 2.15782 0.00007 0.00082 -0.00531 0.01026 2.16808 A25 2.14846 0.00015 0.00002 0.00913 -0.02120 2.12727 A26 1.97686 -0.00021 -0.00082 -0.00361 0.01094 1.98781 D1 -1.97096 -0.00004 0.01432 -0.20978 -0.18496 -2.15592 D2 -1.87145 -0.00019 0.01971 -0.24029 -0.20136 -2.07281 D3 1.16988 0.00006 0.01575 -0.19495 -0.16156 1.00832 D4 1.26939 -0.00008 0.02115 -0.22546 -0.17796 1.09142 D5 -3.14068 -0.00018 -0.00232 -0.01836 -0.02121 3.12130 D6 0.00189 -0.00016 -0.00006 -0.02781 -0.01649 -0.01461 D7 0.00009 -0.00006 -0.00073 -0.00197 0.00470 0.00478 D8 -3.14054 -0.00004 0.00153 -0.01143 0.00941 -3.13112 D9 -1.78950 0.00039 0.00143 0.00284 0.03417 -1.75533 D10 2.21172 -0.00013 0.02787 -0.15465 -0.12942 2.08230 D11 -1.29286 0.00001 0.02829 -0.24691 -0.23210 -1.52496 D12 -1.41588 -0.00019 0.02828 -0.28536 -0.25757 -1.67345 D13 1.84961 0.00003 0.03034 -0.25547 -0.22784 1.62177 D14 1.72659 -0.00018 0.03033 -0.29391 -0.25332 1.47327 D15 1.80730 -0.00030 -0.01090 0.05639 0.00275 1.81005 D16 -2.28477 -0.00024 -0.00663 -0.08419 -0.04536 -2.33012 D17 0.24424 0.00012 -0.07720 0.82444 0.75476 0.99900 D18 -2.89801 0.00024 -0.07181 0.84735 0.78293 -2.11508 D19 -2.88139 -0.00004 -0.08727 0.85129 0.76372 -2.11767 D20 0.25955 0.00008 -0.08189 0.87420 0.79189 1.05143 D21 1.81088 0.00000 0.01998 -0.42312 -0.38934 1.42155 D22 -3.14146 0.00000 0.00583 0.01976 0.03227 -3.10919 D23 -0.00970 0.00021 0.00843 0.04815 0.05063 0.04092 D24 -1.34758 0.00016 0.03063 -0.45125 -0.39845 -1.74603 D25 -0.01673 0.00017 0.01648 -0.00836 0.02315 0.00642 D26 3.11502 0.00038 0.01907 0.02002 0.04151 -3.12665 D27 1.10373 -0.00026 0.04637 -0.35058 -0.30585 0.79788 D28 0.01891 -0.00022 -0.01955 0.01983 0.00992 0.02883 D29 -3.12793 -0.00020 -0.01715 0.01200 -0.00358 -3.13151 D30 -2.03856 -0.00013 0.05207 -0.32633 -0.27657 -2.31514 D31 -3.12338 -0.00009 -0.01385 0.04407 0.03920 -3.08418 D32 0.01297 -0.00008 -0.01146 0.03625 0.02570 0.03867 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 1.413251 0.001800 NO RMS Displacement 0.335940 0.001200 NO Predicted change in Energy=-4.954928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477618 -0.680052 -0.554026 2 1 0 -1.762191 -1.295309 -1.080441 3 1 0 -3.420738 -1.202002 -0.358548 4 6 0 -2.247715 0.595655 -0.201185 5 1 0 -2.983955 1.220509 0.316353 6 1 0 -1.321186 1.124803 -0.398153 7 6 0 1.455438 0.692240 -0.309616 8 1 0 1.645870 1.002862 -1.344742 9 6 0 1.756774 -0.685781 0.015819 10 1 0 2.780840 -1.039718 -0.160064 11 6 0 0.817590 -1.490440 0.477823 12 1 0 -0.222339 -1.196667 0.618573 13 6 0 0.998370 1.561296 0.590794 14 1 0 0.819226 1.322470 1.630514 15 1 0 0.764776 2.584081 0.329924 16 1 0 1.022028 -2.517510 0.735159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080504 0.000000 3 H 1.095499 1.811246 0.000000 4 C 1.343421 2.141160 2.152281 0.000000 5 H 2.150830 3.126193 2.552417 1.095600 0.000000 6 H 2.149216 2.552830 3.134279 1.085012 1.812314 7 C 4.172751 3.859748 5.231409 3.705999 4.514324 8 H 4.523338 4.119019 5.612888 4.078424 4.923605 9 C 4.272567 3.735829 5.216633 4.210118 5.118474 10 H 5.285447 4.642364 6.206875 5.287958 6.210351 11 C 3.546807 3.020187 4.329680 3.769474 4.671944 12 H 2.593871 2.295108 3.344331 2.826052 3.682472 13 C 4.291474 4.309746 5.297696 3.478040 4.006291 14 H 4.433000 4.567905 5.320397 3.645478 4.025122 15 H 4.684981 4.839871 5.685679 3.648427 3.989048 16 H 4.157617 3.541476 4.760769 4.610830 5.495097 6 7 8 9 10 6 H 0.000000 7 C 2.811510 0.000000 8 H 3.116780 1.097377 0.000000 9 C 3.594916 1.447637 2.171392 0.000000 10 H 4.644184 2.186031 2.619876 1.097687 0.000000 11 C 3.490156 2.406450 3.197553 1.320223 2.112913 12 H 2.762321 2.691549 3.490378 2.131010 3.106443 13 C 2.559078 1.332256 2.115987 2.440313 3.241336 14 H 2.955660 2.136833 3.104454 2.742136 3.554438 15 H 2.647797 2.113075 2.465986 3.431431 4.175705 16 H 4.476772 3.403218 4.136204 2.100602 2.465504 11 12 13 14 15 11 C 0.000000 12 H 1.089754 0.000000 13 C 3.059173 3.016166 0.000000 14 H 3.039928 2.907737 1.081734 0.000000 15 H 4.077546 3.918133 1.081068 1.812777 0.000000 16 H 1.078373 1.818424 4.081428 3.948194 5.124121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.537932 -0.572060 -0.236658 2 1 0 -1.921223 -1.239579 -0.821106 3 1 0 -3.473298 -1.038994 0.090729 4 6 0 -2.208010 0.701244 0.036524 5 1 0 -2.845993 1.379104 0.614297 6 1 0 -1.288942 1.176151 -0.290626 7 6 0 1.454781 0.606894 -0.519790 8 1 0 1.531756 0.873486 -1.581506 9 6 0 1.729521 -0.773224 -0.180015 10 1 0 2.707045 -1.184040 -0.463905 11 6 0 0.817481 -1.513839 0.422199 12 1 0 -0.182834 -1.163423 0.675465 13 6 0 1.151551 1.526915 0.394823 14 1 0 1.089645 1.331568 1.456970 15 1 0 0.935425 2.551126 0.124659 16 1 0 1.004071 -2.540969 0.692528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360772 1.8386992 1.4007171 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5174796049 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.012169 -0.017058 0.017259 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.734966145454E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0035 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 -0.003204789 0.018792121 0.005496374 2 1 0.000476029 0.000770986 0.000520042 3 1 0.006540713 0.004633473 -0.000396046 4 6 -0.008845690 -0.016098547 -0.002823523 5 1 0.004593682 -0.005517758 -0.003327733 6 1 -0.001593594 -0.002678183 -0.000258860 7 6 0.003758563 0.018676090 -0.005699149 8 1 -0.000290537 -0.002148371 0.000627181 9 6 0.013087853 -0.006175408 -0.004920756 10 1 -0.000958041 0.003604485 0.000373457 11 6 -0.013069110 -0.016411054 0.007055427 12 1 0.003670513 -0.000909502 0.001522412 13 6 -0.002185679 0.005254568 -0.000211596 14 1 0.000031679 -0.000157754 -0.000939256 15 1 0.000365743 0.000963276 0.002088276 16 1 -0.002377334 -0.002598422 0.000893749 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792121 RMS 0.006588467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022366781 RMS 0.004804748 Search for a local minimum. Step number 30 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 18 24 25 27 26 28 30 29 DE= 2.31D-03 DEPred=-4.95D-04 R=-4.67D+00 Trust test=-4.67D+00 RLast= 2.08D+00 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76473. Iteration 1 RMS(Cart)= 0.14741330 RMS(Int)= 0.09147667 Iteration 2 RMS(Cart)= 0.09543940 RMS(Int)= 0.02497120 Iteration 3 RMS(Cart)= 0.03165053 RMS(Int)= 0.00302081 Iteration 4 RMS(Cart)= 0.00076303 RMS(Int)= 0.00295516 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00295516 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00295516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04186 0.00092 0.00417 0.00000 0.00361 2.04547 R2 2.07019 -0.00791 -0.01985 0.00000 -0.01985 2.05034 R3 2.53870 -0.02237 -0.02187 0.00000 -0.02409 2.51461 R4 5.70733 -0.00096 -0.18951 0.00000 -0.18777 5.51956 R5 4.33713 0.00164 0.23092 0.00000 0.22810 4.56523 R6 2.07038 -0.00781 -0.01978 0.00000 -0.01978 2.05060 R7 2.05037 0.00076 -0.00230 0.00000 -0.00414 2.04623 R8 4.83596 0.00248 0.33773 0.00000 0.33584 5.17180 R9 5.58539 -0.00025 -0.44737 0.00000 -0.44425 5.14114 R10 2.07374 -0.00125 -0.00390 0.00000 -0.00390 2.06985 R11 2.73564 0.01942 0.02771 0.00000 0.03032 2.76596 R12 2.51760 0.00390 0.00263 0.00000 0.00294 2.52054 R13 2.07433 -0.00212 -0.00421 0.00000 -0.00421 2.07012 R14 2.49486 0.02156 0.02186 0.00000 0.02414 2.51900 R15 2.05934 -0.00260 -0.00881 0.00000 -0.00997 2.04936 R16 2.03783 0.00224 0.00165 0.00000 0.00165 2.03948 R17 2.04418 -0.00039 -0.00170 0.00000 -0.00364 2.04054 R18 2.04292 0.00033 -0.00133 0.00000 -0.00133 2.04159 A1 1.96672 -0.00004 0.00867 0.00000 0.01008 1.97680 A2 2.15960 0.00275 -0.01184 0.00000 -0.01463 2.14496 A3 2.15663 -0.00272 0.00335 0.00000 0.00479 2.16142 A4 1.92943 0.00130 0.15870 0.00000 0.15899 2.08842 A5 1.62994 0.00184 0.10961 0.00000 0.10598 1.73591 A6 2.15394 -0.00297 0.00560 0.00000 0.00765 2.16159 A7 2.16707 0.00337 -0.01719 0.00000 -0.02129 2.14578 A8 1.96216 -0.00041 0.01160 0.00000 0.01365 1.97581 A9 2.47679 0.00287 -0.16807 0.00000 -0.16690 2.30989 A10 2.12517 0.00267 -0.19108 0.00000 -0.19789 1.92729 A11 2.03239 -0.00233 -0.02692 0.00000 -0.02977 2.00262 A12 2.10878 0.00133 -0.00426 0.00000 -0.00703 2.10175 A13 2.14174 0.00104 0.03130 0.00000 0.03692 2.17867 A14 2.05455 -0.00312 -0.04434 0.00000 -0.04880 2.00576 A15 2.10687 0.00014 0.05754 0.00000 0.06651 2.17338 A16 2.12142 0.00299 -0.01294 0.00000 -0.01738 2.10404 A17 1.96895 -0.00484 -0.03176 0.00000 -0.02896 1.93999 A18 1.92473 0.00102 -0.13560 0.00000 -0.13432 1.79042 A19 2.16488 -0.00337 -0.00056 0.00000 0.00164 2.16652 A20 2.12838 0.00496 0.01055 0.00000 0.01002 2.13840 A21 1.98979 -0.00159 -0.00989 0.00000 -0.01154 1.97825 A22 1.50928 -0.00128 0.23337 0.00000 0.23747 1.74675 A23 1.44271 0.00286 0.15094 0.00000 0.15145 1.59416 A24 2.16808 -0.00165 -0.00785 0.00000 -0.01035 2.15773 A25 2.12727 0.00204 0.01621 0.00000 0.02151 2.14878 A26 1.98781 -0.00039 -0.00837 0.00000 -0.01113 1.97667 D1 -2.15592 0.00149 0.14144 0.00000 0.13965 -2.01627 D2 -2.07281 0.00250 0.15399 0.00000 0.15046 -1.92235 D3 1.00832 0.00196 0.12355 0.00000 0.12063 1.12895 D4 1.09142 0.00297 0.13610 0.00000 0.13144 1.22286 D5 3.12130 0.00015 0.01622 0.00000 0.01617 3.13747 D6 -0.01461 0.00157 0.01261 0.00000 0.01039 -0.00422 D7 0.00478 0.00063 -0.00359 0.00000 -0.00490 -0.00012 D8 -3.13112 0.00205 -0.00720 0.00000 -0.01068 3.14138 D9 -1.75533 0.00353 -0.02613 0.00000 -0.03164 -1.78697 D10 2.08230 0.00006 0.09897 0.00000 0.09942 2.18172 D11 -1.52496 -0.00141 0.17749 0.00000 0.17993 -1.34502 D12 -1.67345 -0.00110 0.19697 0.00000 0.19695 -1.47650 D13 1.62177 -0.00012 0.17424 0.00000 0.17471 1.79648 D14 1.47327 0.00019 0.19372 0.00000 0.19173 1.66501 D15 1.81005 -0.00056 -0.00210 0.00000 0.00532 1.81537 D16 -2.33012 0.00132 0.03469 0.00000 0.02653 -2.30359 D17 0.99900 0.00027 -0.57719 0.00000 -0.57902 0.41998 D18 -2.11508 0.00015 -0.59873 0.00000 -0.60103 -2.71611 D19 -2.11767 -0.00181 -0.58404 0.00000 -0.58524 -2.70291 D20 1.05143 -0.00192 -0.60558 0.00000 -0.60725 0.44418 D21 1.42155 0.00135 0.29774 0.00000 0.29605 1.71760 D22 -3.10919 -0.00126 -0.02468 0.00000 -0.02674 -3.13592 D23 0.04092 -0.00086 -0.03872 0.00000 -0.03893 0.00199 D24 -1.74603 0.00346 0.30471 0.00000 0.30234 -1.44369 D25 0.00642 0.00085 -0.01771 0.00000 -0.02045 -0.01402 D26 -3.12665 0.00126 -0.03174 0.00000 -0.03264 3.12389 D27 0.79788 -0.00207 0.23389 0.00000 0.23437 1.03225 D28 0.02883 -0.00059 -0.00759 0.00000 -0.00964 0.01919 D29 -3.13151 -0.00062 0.00274 0.00000 0.00261 -3.12890 D30 -2.31514 -0.00209 0.21151 0.00000 0.21159 -2.10355 D31 -3.08418 -0.00061 -0.02998 0.00000 -0.03243 -3.11661 D32 0.03867 -0.00064 -0.01965 0.00000 -0.02018 0.01849 Item Value Threshold Converged? Maximum Force 0.022367 0.000450 NO RMS Force 0.004805 0.000300 NO Maximum Displacement 1.128650 0.001800 NO RMS Displacement 0.260151 0.001200 NO Predicted change in Energy=-1.496194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501814 -0.680770 -0.424865 2 1 0 -1.715208 -1.282179 -0.862104 3 1 0 -3.368705 -1.260723 -0.125929 4 6 0 -2.406019 0.638260 -0.277636 5 1 0 -3.185956 1.256395 0.154933 6 1 0 -1.533287 1.202814 -0.581142 7 6 0 1.662330 0.732869 -0.243137 8 1 0 2.243126 1.156029 -1.069774 9 6 0 1.778782 -0.718379 -0.092527 10 1 0 2.694410 -1.153537 -0.507613 11 6 0 0.864543 -1.493132 0.491261 12 1 0 -0.070763 -1.127745 0.900877 13 6 0 0.938426 1.525259 0.548781 14 1 0 0.351546 1.164643 1.380355 15 1 0 0.884708 2.596771 0.421651 16 1 0 0.989050 -2.560135 0.595053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082414 0.000000 3 H 1.084992 1.810101 0.000000 4 C 1.330673 2.122948 2.134459 0.000000 5 H 2.134672 3.105129 2.539324 1.085131 0.000000 6 H 2.123759 2.507434 3.105638 1.082819 1.809970 7 C 4.401306 3.981370 5.412897 4.069595 4.892690 8 H 5.128761 4.653643 6.182570 4.744482 5.566408 9 C 4.293642 3.621890 5.176086 4.403100 5.348793 10 H 5.218342 4.425714 6.076062 5.410897 6.389479 11 C 3.582119 2.920824 4.284311 3.978770 4.907092 12 H 2.804886 2.415814 3.456651 3.156119 3.993117 13 C 4.201166 4.112673 5.173810 3.557393 4.151859 14 H 3.847860 3.909864 4.689516 3.260396 3.744863 15 H 4.788255 4.842917 5.768156 3.892769 4.293955 16 H 4.093699 3.327084 4.604162 4.745293 5.673648 6 7 8 9 10 6 H 0.000000 7 C 3.247625 0.000000 8 H 3.808181 1.095315 0.000000 9 C 3.859991 1.463682 2.164263 0.000000 10 H 4.840581 2.166487 2.419459 1.095461 0.000000 11 C 3.764008 2.476062 3.369773 1.332997 2.112223 12 H 3.125198 2.788237 3.801732 2.138983 3.103336 13 C 2.736798 1.333811 2.111466 2.480198 3.372743 14 H 2.720575 2.130800 3.095364 2.784269 3.798341 15 H 2.965706 2.126210 2.478988 3.471882 4.266540 16 H 4.680321 3.464065 4.260778 2.118609 2.470353 11 12 13 14 15 11 C 0.000000 12 H 1.084477 0.000000 13 C 3.019842 2.860221 0.000000 14 H 2.849108 2.379766 1.079810 0.000000 15 H 4.090544 3.874867 1.080364 1.803986 0.000000 16 H 1.079245 1.807892 4.085969 3.859673 5.160875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.527217 -0.634252 -0.212429 2 1 0 -1.792210 -1.257145 -0.705774 3 1 0 -3.377204 -1.192365 0.166043 4 6 0 -2.393313 0.684165 -0.091852 5 1 0 -3.121738 1.323584 0.396052 6 1 0 -1.538197 1.226707 -0.475156 7 6 0 1.664603 0.694296 -0.399783 8 1 0 2.182092 1.095294 -1.277918 9 6 0 1.764579 -0.757153 -0.239575 10 1 0 2.633278 -1.216268 -0.723942 11 6 0 0.887520 -1.505602 0.429359 12 1 0 -0.002622 -1.115893 0.910882 13 6 0 1.025662 1.511063 0.439084 14 1 0 0.503764 1.172777 1.321791 15 1 0 0.982648 2.581859 0.302221 16 1 0 0.999185 -2.573647 0.536974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3357604 1.7260544 1.3238870 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4623233335 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002291 -0.002447 0.003604 Ang= 0.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.010077 0.014811 -0.013603 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.710893502074E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0034 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 -0.001313130 0.003913024 0.000894484 2 1 -0.000282238 -0.000401249 -0.000078749 3 1 0.001656635 0.001527950 -0.000523646 4 6 -0.001782784 -0.003703394 0.000313631 5 1 0.001450273 -0.001687900 -0.000852686 6 1 -0.000049675 0.000256405 0.000050325 7 6 0.001580975 0.003398881 -0.002121401 8 1 -0.000034513 -0.000556385 -0.000107326 9 6 0.001451170 -0.001730080 -0.000309185 10 1 -0.000036148 0.000853884 0.000276653 11 6 -0.002165489 -0.002089912 0.001113754 12 1 0.001527285 -0.000030436 -0.000230231 13 6 -0.000911582 0.001370545 0.000401887 14 1 -0.000217188 -0.000126451 0.000950892 15 1 -0.000055806 -0.000014127 0.000043139 16 1 -0.000817783 -0.000980753 0.000178459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913024 RMS 0.001363546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004846007 RMS 0.001011197 Search for a local minimum. Step number 31 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 31 ITU= 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00019 0.00060 0.00405 0.00622 Eigenvalues --- 0.01106 0.01480 0.01710 0.02004 0.02079 Eigenvalues --- 0.02315 0.02551 0.02823 0.03228 0.03309 Eigenvalues --- 0.04254 0.05588 0.08669 0.10091 0.13825 Eigenvalues --- 0.14304 0.14683 0.15323 0.15805 0.15997 Eigenvalues --- 0.16099 0.16748 0.20030 0.26444 0.33343 Eigenvalues --- 0.33776 0.34486 0.34676 0.34848 0.35763 Eigenvalues --- 0.35870 0.36003 0.36195 0.44071 0.64662 Eigenvalues --- 0.67148 1.00513 RFO step: Lambda=-3.65886878D-04 EMin= 1.92765143D-05 Quartic linear search produced a step of 0.11554. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.02582918 RMS(Int)= 0.00040254 Iteration 2 RMS(Cart)= 0.00044567 RMS(Int)= 0.00018818 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04547 0.00025 -0.00021 0.00008 -0.00010 2.04537 R2 2.05034 -0.00228 0.00071 -0.00057 0.00013 2.05047 R3 2.51461 -0.00485 0.00052 -0.00060 0.00007 2.51467 R4 5.51956 -0.00010 0.00694 0.00200 0.00884 5.52839 R5 4.56523 0.00034 -0.00853 -0.02179 -0.03019 4.53504 R6 2.05060 -0.00234 0.00070 -0.00056 0.00014 2.05074 R7 2.04623 0.00033 -0.00013 0.00164 0.00164 2.04787 R8 5.17180 -0.00003 -0.01222 -0.02806 -0.04021 5.13159 R9 5.14114 0.00024 0.01626 0.01856 0.03471 5.17585 R10 2.06985 -0.00015 0.00014 -0.00114 -0.00100 2.06884 R11 2.76596 0.00381 -0.00068 0.00001 -0.00083 2.76512 R12 2.52054 0.00205 -0.00006 -0.00033 -0.00041 2.52013 R13 2.07012 -0.00047 0.00015 -0.00053 -0.00038 2.06974 R14 2.51900 0.00321 -0.00051 0.00087 0.00021 2.51921 R15 2.04936 -0.00128 0.00018 -0.00092 -0.00068 2.04868 R16 2.03948 0.00089 -0.00006 0.00007 0.00001 2.03949 R17 2.04054 0.00086 -0.00016 0.00160 0.00155 2.04209 R18 2.04159 -0.00002 0.00005 -0.00050 -0.00045 2.04114 A1 1.97680 -0.00005 -0.00014 0.00058 0.00035 1.97715 A2 2.14496 0.00084 0.00010 -0.00118 -0.00090 2.14406 A3 2.16142 -0.00080 0.00005 0.00060 0.00056 2.16198 A4 2.08842 -0.00007 -0.00561 -0.00948 -0.01511 2.07331 A5 1.73591 0.00016 -0.00432 -0.00821 -0.01230 1.72361 A6 2.16159 -0.00088 0.00004 -0.00029 -0.00039 2.16120 A7 2.14578 0.00088 0.00014 0.00050 0.00091 2.14669 A8 1.97581 0.00000 -0.00018 -0.00021 -0.00052 1.97529 A9 2.30989 0.00033 0.00611 0.00895 0.01499 2.32488 A10 1.92729 0.00020 0.00600 0.00874 0.01520 1.94249 A11 2.00262 -0.00022 0.00063 -0.00168 -0.00087 2.00174 A12 2.10175 0.00085 -0.00017 -0.00051 -0.00050 2.10125 A13 2.17867 -0.00063 -0.00046 0.00220 0.00139 2.18005 A14 2.00576 -0.00079 0.00106 -0.00130 0.00004 2.00579 A15 2.17338 0.00017 -0.00101 -0.00033 -0.00191 2.17147 A16 2.10404 0.00063 -0.00005 0.00162 0.00185 2.10588 A17 1.93999 -0.00063 0.00145 -0.00027 0.00094 1.94092 A18 1.79042 -0.00017 0.00497 0.00709 0.01194 1.80236 A19 2.16652 -0.00103 0.00027 -0.00588 -0.00575 2.16077 A20 2.13840 0.00122 -0.00044 0.00742 0.00702 2.14542 A21 1.97825 -0.00019 0.00016 -0.00154 -0.00127 1.97698 A22 1.74675 -0.00039 -0.00782 -0.01562 -0.02363 1.72312 A23 1.59416 0.00032 -0.00531 -0.00845 -0.01390 1.58026 A24 2.15773 -0.00003 -0.00001 0.00195 0.00211 2.15984 A25 2.14878 0.00016 0.00004 -0.00258 -0.00291 2.14587 A26 1.97667 -0.00013 -0.00002 0.00064 0.00080 1.97748 D1 -2.01627 0.00010 -0.00523 -0.00444 -0.00959 -2.02585 D2 -1.92235 -0.00002 -0.00588 -0.00790 -0.01356 -1.93591 D3 1.12895 0.00015 -0.00473 -0.00516 -0.00972 1.11922 D4 1.22286 0.00003 -0.00538 -0.00862 -0.01370 1.20917 D5 3.13747 -0.00007 -0.00058 0.00229 0.00169 3.13916 D6 -0.00422 0.00007 -0.00071 0.00213 0.00154 -0.00268 D7 -0.00012 -0.00002 -0.00002 0.00150 0.00154 0.00142 D8 3.14138 0.00012 -0.00015 0.00133 0.00139 -3.14042 D9 -1.78697 0.00071 0.00029 -0.00050 0.00011 -1.78686 D10 2.18172 -0.00030 -0.00347 -0.01485 -0.01833 2.16339 D11 -1.34502 -0.00011 -0.00603 -0.01531 -0.02152 -1.36655 D12 -1.47650 -0.00029 -0.00700 -0.01871 -0.02573 -1.50223 D13 1.79648 0.00001 -0.00614 -0.01546 -0.02166 1.77483 D14 1.66501 -0.00017 -0.00712 -0.01886 -0.02586 1.63915 D15 1.81537 -0.00026 0.00093 -0.00098 -0.00056 1.81481 D16 -2.30359 -0.00008 -0.00218 -0.00789 -0.00953 -2.31312 D17 0.41998 0.00013 0.02031 0.03565 0.05605 0.47603 D18 -2.71611 0.00032 0.02102 0.03896 0.06009 -2.65602 D19 -2.70291 -0.00014 0.02062 0.03476 0.05544 -2.64747 D20 0.44418 0.00005 0.02133 0.03806 0.05947 0.50366 D21 1.71760 0.00016 -0.01078 -0.01844 -0.02904 1.68856 D22 -3.13592 -0.00002 0.00064 -0.00189 -0.00119 -3.13712 D23 0.00199 0.00000 0.00135 0.00332 0.00464 0.00663 D24 -1.44369 0.00044 -0.01110 -0.01751 -0.02839 -1.47208 D25 -0.01402 0.00026 0.00031 -0.00096 -0.00055 -0.01457 D26 3.12389 0.00028 0.00102 0.00425 0.00528 3.12917 D27 1.03225 -0.00058 -0.00826 -0.01615 -0.02445 1.00780 D28 0.01919 -0.00023 0.00003 -0.00107 -0.00094 0.01826 D29 -3.12890 -0.00041 -0.00011 0.00019 0.00011 -3.12879 D30 -2.10355 -0.00038 -0.00751 -0.01266 -0.02019 -2.12373 D31 -3.11661 -0.00003 0.00078 0.00243 0.00333 -3.11328 D32 0.01849 -0.00021 0.00064 0.00369 0.00437 0.02286 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.102036 0.001800 NO RMS Displacement 0.025903 0.001200 NO Predicted change in Energy=-6.275043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497622 -0.681822 -0.437938 2 1 0 -1.716284 -1.282848 -0.884908 3 1 0 -3.370446 -1.258452 -0.149770 4 6 0 -2.388448 0.633464 -0.267980 5 1 0 -3.162114 1.251530 0.175984 6 1 0 -1.509953 1.195643 -0.562217 7 6 0 1.642534 0.730858 -0.250277 8 1 0 2.189131 1.144275 -1.104016 9 6 0 1.775477 -0.716613 -0.082271 10 1 0 2.704154 -1.143572 -0.475787 11 6 0 0.857532 -1.496255 0.489312 12 1 0 -0.089004 -1.132184 0.872500 13 6 0 0.942491 1.531432 0.554394 14 1 0 0.387156 1.182622 1.413286 15 1 0 0.874821 2.599278 0.406749 16 1 0 0.985745 -2.560916 0.611125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082361 0.000000 3 H 1.085064 1.810324 0.000000 4 C 1.330708 2.122419 2.134863 0.000000 5 H 2.134550 3.104673 2.539592 1.085204 0.000000 6 H 2.125043 2.507911 3.107109 1.083685 1.810442 7 C 4.378559 3.967295 5.394202 4.032197 4.851540 8 H 5.073849 4.603390 6.131278 4.681251 5.503247 9 C 4.288017 3.627291 5.174811 4.381264 5.321663 10 H 5.222367 4.441514 6.084426 5.397744 6.369806 11 C 3.574934 2.925500 4.282612 3.955449 4.879145 12 H 2.778762 2.399838 3.439308 3.115390 3.951106 13 C 4.209227 4.130477 5.184662 3.546519 4.131503 14 H 3.901939 3.972996 4.745688 3.291232 3.759386 15 H 4.780428 4.842841 5.763166 3.868929 4.262221 16 H 4.094554 3.342534 4.609964 4.728855 5.650560 6 7 8 9 10 6 H 0.000000 7 C 3.201798 0.000000 8 H 3.738905 1.094784 0.000000 9 C 3.831596 1.463241 2.162863 0.000000 10 H 4.820591 2.165960 2.427790 1.095258 0.000000 11 C 3.735909 2.474521 3.359203 1.333106 2.113247 12 H 3.081605 2.780248 3.778727 2.135550 3.101570 13 C 2.715522 1.333594 2.110528 2.480507 3.364577 14 H 2.738943 2.132489 3.096029 2.787691 3.787910 15 H 2.931934 2.124160 2.475248 3.470656 4.258433 16 H 4.660148 3.465424 4.256558 2.122717 2.478542 11 12 13 14 15 11 C 0.000000 12 H 1.084117 0.000000 13 C 3.029577 2.874025 0.000000 14 H 2.872519 2.424357 1.080629 0.000000 15 H 4.096401 3.881970 1.080127 1.804951 0.000000 16 H 1.079250 1.806841 4.092969 3.875029 5.165430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.526215 -0.628012 -0.218391 2 1 0 -1.800427 -1.254041 -0.721206 3 1 0 -3.383746 -1.179231 0.153311 4 6 0 -2.372748 0.686545 -0.079931 5 1 0 -3.090766 1.329380 0.418951 6 1 0 -1.510424 1.223096 -0.457932 7 6 0 1.645801 0.686826 -0.411410 8 1 0 2.125727 1.074707 -1.315717 9 6 0 1.759721 -0.760891 -0.231929 10 1 0 2.640856 -1.215716 -0.697036 11 6 0 0.877153 -1.509911 0.429292 12 1 0 -0.024099 -1.117665 0.886675 13 6 0 1.036503 1.515462 0.437467 14 1 0 0.549795 1.192447 1.346607 15 1 0 0.980695 2.582416 0.278826 16 1 0 0.991099 -2.575512 0.556929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3223693 1.7400160 1.3320259 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5583491699 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000931 -0.000899 0.001501 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.710401204058E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0034 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 -0.001195392 0.004041467 0.000923485 2 1 -0.000324296 -0.000481166 -0.000151769 3 1 0.001732122 0.001574083 -0.000474381 4 6 -0.001717123 -0.003496758 0.000210122 5 1 0.001451380 -0.001683821 -0.000931819 6 1 -0.000366947 -0.000058162 0.000184683 7 6 0.001424959 0.003597749 -0.002148454 8 1 0.000208340 -0.000449190 -0.000384125 9 6 0.001342739 -0.002760905 -0.000108603 10 1 0.000067299 0.000807174 0.000352182 11 6 -0.002032197 -0.001559123 0.001152082 12 1 0.001122940 -0.000066555 0.000089192 13 6 -0.001467439 0.001104531 0.000504824 14 1 0.000229261 -0.000080059 0.000582273 15 1 -0.000004904 0.000235988 0.000334119 16 1 -0.000470743 -0.000725251 -0.000133813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041467 RMS 0.001370834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004962070 RMS 0.001003715 Search for a local minimum. Step number 32 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -4.92D-05 DEPred=-6.28D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4090D-02 4.7449D-01 Trust test= 7.85D-01 RLast= 1.58D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00028 0.00052 0.00363 0.00730 Eigenvalues --- 0.01141 0.01454 0.01577 0.02036 0.02102 Eigenvalues --- 0.02326 0.02590 0.02812 0.03236 0.03615 Eigenvalues --- 0.04360 0.07270 0.08714 0.10167 0.13775 Eigenvalues --- 0.14202 0.14713 0.15343 0.15790 0.16004 Eigenvalues --- 0.16071 0.16747 0.20056 0.25513 0.33138 Eigenvalues --- 0.34091 0.34436 0.34580 0.35118 0.35795 Eigenvalues --- 0.35870 0.36144 0.36365 0.42936 0.62119 Eigenvalues --- 0.67210 0.87116 RFO step: Lambda=-4.16333585D-04 EMin= 1.49500916D-04 Quartic linear search produced a step of 0.91700. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.02951013 RMS(Int)= 0.00064410 Iteration 2 RMS(Cart)= 0.00070330 RMS(Int)= 0.00023389 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04537 0.00026 -0.00009 0.00144 0.00133 2.04669 R2 2.05047 -0.00236 0.00012 -0.00496 -0.00483 2.04564 R3 2.51467 -0.00496 0.00006 -0.00377 -0.00359 2.51108 R4 5.52839 -0.00004 0.00810 0.00218 0.01021 5.53861 R5 4.53504 0.00034 -0.02768 0.05632 0.02874 4.56378 R6 2.05074 -0.00237 0.00013 -0.00498 -0.00485 2.04589 R7 2.04787 -0.00003 0.00150 0.00155 0.00320 2.05106 R8 5.13159 0.00002 -0.03687 0.00111 -0.03563 5.09597 R9 5.17585 0.00024 0.03183 0.05433 0.08596 5.26181 R10 2.06884 0.00023 -0.00092 -0.00110 -0.00202 2.06683 R11 2.76512 0.00417 -0.00076 0.00540 0.00449 2.76962 R12 2.52013 0.00218 -0.00038 0.00235 0.00200 2.52213 R13 2.06974 -0.00038 -0.00035 -0.00252 -0.00287 2.06686 R14 2.51921 0.00272 0.00019 -0.00411 -0.00409 2.51512 R15 2.04868 -0.00087 -0.00062 -0.00103 -0.00163 2.04705 R16 2.03949 0.00064 0.00001 0.00011 0.00012 2.03960 R17 2.04209 0.00037 0.00142 0.00329 0.00490 2.04699 R18 2.04114 0.00019 -0.00041 -0.00019 -0.00061 2.04054 A1 1.97715 -0.00006 0.00032 -0.00038 -0.00012 1.97702 A2 2.14406 0.00092 -0.00083 0.00254 0.00182 2.14588 A3 2.16198 -0.00086 0.00051 -0.00218 -0.00173 2.16024 A4 2.07331 -0.00017 -0.01385 -0.00187 -0.01581 2.05750 A5 1.72361 0.00001 -0.01128 -0.00582 -0.01703 1.70659 A6 2.16120 -0.00084 -0.00035 -0.00201 -0.00250 2.15870 A7 2.14669 0.00083 0.00083 0.00211 0.00321 2.14990 A8 1.97529 0.00001 -0.00048 -0.00009 -0.00071 1.97458 A9 2.32488 0.00040 0.01375 -0.00207 0.01152 2.33640 A10 1.94249 0.00033 0.01394 -0.00044 0.01419 1.95668 A11 2.00174 -0.00011 -0.00080 -0.00105 -0.00176 1.99998 A12 2.10125 0.00106 -0.00046 0.00571 0.00535 2.10660 A13 2.18005 -0.00094 0.00127 -0.00453 -0.00348 2.17657 A14 2.00579 -0.00071 0.00003 0.00204 0.00231 2.00810 A15 2.17147 0.00007 -0.00175 -0.00651 -0.00876 2.16271 A16 2.10588 0.00064 0.00169 0.00442 0.00635 2.11223 A17 1.94092 -0.00057 0.00086 -0.00507 -0.00438 1.93654 A18 1.80236 0.00003 0.01095 -0.01355 -0.00268 1.79968 A19 2.16077 -0.00056 -0.00527 -0.00440 -0.00985 2.15092 A20 2.14542 0.00068 0.00643 0.00407 0.01059 2.15601 A21 1.97698 -0.00012 -0.00116 0.00036 -0.00074 1.97624 A22 1.72312 -0.00026 -0.02167 -0.00838 -0.03028 1.69284 A23 1.58026 0.00037 -0.01275 -0.01649 -0.02957 1.55069 A24 2.15984 -0.00024 0.00193 0.00182 0.00407 2.16391 A25 2.14587 0.00036 -0.00267 -0.00086 -0.00417 2.14170 A26 1.97748 -0.00012 0.00074 -0.00096 0.00008 1.97756 D1 -2.02585 0.00009 -0.00879 -0.00826 -0.01691 -2.04276 D2 -1.93591 0.00009 -0.01244 -0.00979 -0.02198 -1.95789 D3 1.11922 0.00007 -0.00892 -0.00251 -0.01123 1.10799 D4 1.20917 0.00007 -0.01256 -0.00404 -0.01630 1.19286 D5 3.13916 0.00002 0.00155 -0.00628 -0.00467 3.13449 D6 -0.00268 0.00016 0.00141 -0.00242 -0.00079 -0.00347 D7 0.00142 -0.00001 0.00142 0.00008 0.00160 0.00302 D8 -3.14042 0.00013 0.00128 0.00394 0.00548 -3.13494 D9 -1.78686 0.00043 0.00010 -0.00528 -0.00492 -1.79177 D10 2.16339 -0.00006 -0.01681 0.00336 -0.01336 2.15002 D11 -1.36655 -0.00008 -0.01973 0.00531 -0.01459 -1.38114 D12 -1.50223 -0.00013 -0.02359 0.00620 -0.01733 -1.51955 D13 1.77483 0.00004 -0.01986 0.00881 -0.01108 1.76374 D14 1.63915 -0.00001 -0.02371 0.00970 -0.01381 1.62533 D15 1.81481 -0.00023 -0.00051 0.00532 0.00407 1.81888 D16 -2.31312 0.00018 -0.00874 0.00036 -0.00747 -2.32059 D17 0.47603 0.00013 0.05140 0.00280 0.05429 0.53032 D18 -2.65602 0.00027 0.05510 0.00792 0.06310 -2.59292 D19 -2.64747 -0.00011 0.05083 -0.00565 0.04528 -2.60220 D20 0.50366 0.00004 0.05454 -0.00054 0.05409 0.55774 D21 1.68856 0.00022 -0.02663 -0.02083 -0.04729 1.64127 D22 -3.13712 0.00011 -0.00109 0.00563 0.00465 -3.13247 D23 0.00663 -0.00014 0.00425 0.00498 0.00912 0.01575 D24 -1.47208 0.00045 -0.02603 -0.01200 -0.03783 -1.50991 D25 -0.01457 0.00034 -0.00050 0.01446 0.01411 -0.00047 D26 3.12917 0.00010 0.00484 0.01381 0.01858 -3.13543 D27 1.00780 -0.00053 -0.02242 0.01234 -0.01008 0.99773 D28 0.01826 -0.00027 -0.00086 -0.01815 -0.01893 -0.00068 D29 -3.12879 -0.00048 0.00010 -0.00935 -0.00921 -3.13800 D30 -2.12373 -0.00037 -0.01851 0.01775 -0.00074 -2.12447 D31 -3.11328 -0.00011 0.00305 -0.01274 -0.00959 -3.12287 D32 0.02286 -0.00031 0.00401 -0.00394 0.00013 0.02299 Item Value Threshold Converged? Maximum Force 0.004962 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.134686 0.001800 NO RMS Displacement 0.029618 0.001200 NO Predicted change in Energy=-1.124619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489357 -0.681734 -0.453526 2 1 0 -1.712743 -1.285466 -0.906743 3 1 0 -3.369168 -1.250574 -0.181177 4 6 0 -2.369004 0.628113 -0.264992 5 1 0 -3.139819 1.243913 0.180804 6 1 0 -1.484392 1.190066 -0.547327 7 6 0 1.619418 0.728884 -0.258699 8 1 0 2.117858 1.130764 -1.145416 9 6 0 1.771470 -0.717388 -0.076442 10 1 0 2.704236 -1.137480 -0.463394 11 6 0 0.853557 -1.494604 0.493456 12 1 0 -0.089059 -1.119610 0.873311 13 6 0 0.946877 1.532457 0.567897 14 1 0 0.441286 1.193298 1.463844 15 1 0 0.850611 2.594643 0.399149 16 1 0 0.973400 -2.558841 0.627438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083064 0.000000 3 H 1.082507 1.808703 0.000000 4 C 1.328807 2.122335 2.129981 0.000000 5 H 2.129223 3.101139 2.531027 1.082636 0.000000 6 H 2.126590 2.511888 3.105345 1.085376 1.809285 7 C 4.348543 3.947261 5.367518 3.989700 4.807157 8 H 4.999029 4.535266 6.058711 4.599971 5.423544 9 C 4.277629 3.626549 5.169276 4.357688 5.294680 10 H 5.213560 4.441640 6.081009 5.375355 6.343422 11 C 3.568278 2.930904 4.283234 3.932693 4.852245 12 H 2.777347 2.415047 3.447928 3.090052 3.920834 13 C 4.213507 4.145942 5.189857 3.536468 4.115116 14 H 3.972495 4.050160 4.816447 3.347542 3.804348 15 H 4.755742 4.830257 5.738380 3.830698 4.218492 16 H 4.084446 3.345230 4.606877 4.703698 5.619519 6 7 8 9 10 6 H 0.000000 7 C 3.151132 0.000000 8 H 3.652045 1.093717 0.000000 9 C 3.802729 1.465619 2.162951 0.000000 10 H 4.792611 2.168420 2.440066 1.093737 0.000000 11 C 3.709001 2.469044 3.343189 1.330944 2.113790 12 H 3.049552 2.759941 3.742984 2.127295 3.096708 13 C 2.696669 1.334655 2.113763 2.481316 3.358636 14 H 2.784431 2.137950 3.102103 2.791522 3.777263 15 H 2.884596 2.122472 2.476800 3.470406 4.255426 16 H 4.634125 3.465792 4.250409 2.126808 2.491179 11 12 13 14 15 11 C 0.000000 12 H 1.083253 0.000000 13 C 3.029414 2.863547 0.000000 14 H 2.887289 2.445310 1.083223 0.000000 15 H 4.090335 3.860503 1.079806 1.806900 0.000000 16 H 1.079312 1.805729 4.091817 3.880885 5.159999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.521570 -0.624136 -0.221423 2 1 0 -1.804494 -1.255750 -0.731220 3 1 0 -3.386562 -1.164954 0.140687 4 6 0 -2.352516 0.685188 -0.070358 5 1 0 -3.064200 1.328583 0.431288 6 1 0 -1.483823 1.218823 -0.442711 7 6 0 1.621154 0.681678 -0.427625 8 1 0 2.046409 1.054938 -1.363601 9 6 0 1.753737 -0.764697 -0.231510 10 1 0 2.636801 -1.215697 -0.693093 11 6 0 0.872826 -1.507629 0.434417 12 1 0 -0.021796 -1.101571 0.890712 13 6 0 1.046600 1.516790 0.440580 14 1 0 0.616602 1.206569 1.385163 15 1 0 0.961384 2.578043 0.260409 16 1 0 0.978295 -2.572152 0.577875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3131354 1.7553201 1.3436960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6962120274 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001202 -0.001565 0.000816 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.709772314924E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0034 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 -0.000256863 0.001989591 -0.000286291 2 1 -0.000390940 -0.000312495 0.000113219 3 1 0.000746153 0.000579938 0.000037277 4 6 -0.000298796 -0.001079373 -0.000326009 5 1 0.000595249 -0.000646194 -0.000241510 6 1 -0.000858845 -0.000652999 0.000466388 7 6 0.000225705 0.002867772 -0.000526634 8 1 0.000273154 -0.000091775 -0.000475531 9 6 0.002739356 -0.000268278 -0.001465991 10 1 0.000520177 0.000638367 0.000131619 11 6 -0.003357353 -0.002840373 0.002969247 12 1 -0.000078423 -0.000394976 0.000234073 13 6 -0.001045721 0.000031696 -0.000073055 14 1 0.001021010 0.000084459 -0.000864607 15 1 0.000213524 0.000539210 0.000741214 16 1 -0.000047386 -0.000444568 -0.000433409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357353 RMS 0.001124186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005384456 RMS 0.000859390 Search for a local minimum. Step number 33 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 33 DE= -6.29D-05 DEPred=-1.12D-04 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.4142D-01 5.3701D-01 Trust test= 5.59D-01 RLast= 1.79D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00036 0.00041 0.00654 0.00757 Eigenvalues --- 0.00930 0.01419 0.01682 0.02072 0.02214 Eigenvalues --- 0.02425 0.02614 0.02824 0.03252 0.03340 Eigenvalues --- 0.04524 0.06446 0.08814 0.10754 0.13746 Eigenvalues --- 0.14496 0.14714 0.15406 0.15839 0.16003 Eigenvalues --- 0.16193 0.16766 0.20289 0.28442 0.32896 Eigenvalues --- 0.34185 0.34512 0.34841 0.35244 0.35808 Eigenvalues --- 0.35870 0.36183 0.36248 0.44159 0.63146 Eigenvalues --- 0.75100 0.84291 RFO step: Lambda=-3.30888865D-04 EMin= 1.54597294D-04 Quartic linear search produced a step of -0.08560. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02579537 RMS(Int)= 0.00019808 Iteration 2 RMS(Cart)= 0.00022992 RMS(Int)= 0.00009712 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04669 -0.00010 -0.00011 -0.00422 -0.00431 2.04238 R2 2.04564 -0.00090 0.00041 0.00420 0.00462 2.05026 R3 2.51108 -0.00192 0.00031 -0.00147 -0.00115 2.50993 R4 5.53861 0.00005 -0.00087 0.09851 0.09743 5.63604 R5 4.56378 0.00019 -0.00246 0.03504 0.03283 4.59660 R6 2.04589 -0.00089 0.00042 0.00416 0.00458 2.05046 R7 2.05106 -0.00051 -0.00027 -0.00164 -0.00192 2.04915 R8 5.09597 0.00036 0.00305 0.06941 0.07243 5.16840 R9 5.26181 0.00001 -0.00736 0.05039 0.04304 5.30485 R10 2.06683 0.00048 0.00017 0.00000 0.00018 2.06700 R11 2.76962 0.00303 -0.00038 -0.00022 -0.00063 2.76899 R12 2.52213 0.00020 -0.00017 0.00043 0.00024 2.52237 R13 2.06686 0.00015 0.00025 0.00174 0.00198 2.06885 R14 2.51512 0.00538 0.00035 0.00647 0.00681 2.52193 R15 2.04705 -0.00003 0.00014 -0.00468 -0.00444 2.04261 R16 2.03960 0.00038 -0.00001 0.00098 0.00097 2.04057 R17 2.04699 -0.00106 -0.00042 -0.00196 -0.00240 2.04460 R18 2.04054 0.00040 0.00005 0.00007 0.00012 2.04066 A1 1.97702 -0.00011 0.00001 -0.00344 -0.00341 1.97361 A2 2.14588 0.00058 -0.00016 0.00603 0.00583 2.15170 A3 2.16024 -0.00047 0.00015 -0.00254 -0.00238 2.15787 A4 2.05750 -0.00038 0.00135 -0.00572 -0.00442 2.05308 A5 1.70659 -0.00028 0.00146 0.00701 0.00845 1.71504 A6 2.15870 -0.00049 0.00021 -0.00420 -0.00395 2.15475 A7 2.14990 0.00068 -0.00027 0.00866 0.00831 2.15821 A8 1.97458 -0.00019 0.00006 -0.00445 -0.00436 1.97022 A9 2.33640 0.00066 -0.00099 0.00832 0.00724 2.34365 A10 1.95668 0.00082 -0.00121 0.01508 0.01374 1.97042 A11 1.99998 0.00009 0.00015 -0.00228 -0.00211 1.99788 A12 2.10660 0.00068 -0.00046 -0.00535 -0.00579 2.10081 A13 2.17657 -0.00077 0.00030 0.00765 0.00791 2.18448 A14 2.00810 -0.00087 -0.00020 -0.00618 -0.00630 2.00180 A15 2.16271 0.00030 0.00075 0.00943 0.01002 2.17272 A16 2.11223 0.00057 -0.00054 -0.00337 -0.00384 2.10839 A17 1.93654 -0.00091 0.00038 0.01630 0.01649 1.95303 A18 1.79968 0.00048 0.00023 -0.00440 -0.00426 1.79542 A19 2.15092 0.00021 0.00084 -0.00883 -0.00788 2.14305 A20 2.15601 0.00012 -0.00091 0.01247 0.01148 2.16749 A21 1.97624 -0.00032 0.00006 -0.00362 -0.00360 1.97265 A22 1.69284 -0.00002 0.00259 0.00655 0.00901 1.70185 A23 1.55069 0.00051 0.00253 -0.01185 -0.00914 1.54154 A24 2.16391 -0.00073 -0.00035 0.00036 0.00000 2.16391 A25 2.14170 0.00070 0.00036 -0.00200 -0.00162 2.14008 A26 1.97756 0.00003 -0.00001 0.00157 0.00148 1.97904 D1 -2.04276 0.00016 0.00145 -0.00714 -0.00559 -2.04835 D2 -1.95789 0.00060 0.00188 -0.00838 -0.00663 -1.96452 D3 1.10799 -0.00004 0.00096 -0.01327 -0.01224 1.09575 D4 1.19286 0.00039 0.00140 -0.01451 -0.01328 1.17958 D5 3.13449 0.00030 0.00040 0.00847 0.00891 -3.13978 D6 -0.00347 0.00046 0.00007 0.00343 0.00349 0.00002 D7 0.00302 0.00007 -0.00014 0.00169 0.00156 0.00458 D8 -3.13494 0.00023 -0.00047 -0.00335 -0.00386 -3.13880 D9 -1.79177 0.00036 0.00042 0.02801 0.02851 -1.76326 D10 2.15002 0.00049 0.00114 0.00408 0.00523 2.15526 D11 -1.38114 -0.00016 0.00125 -0.00306 -0.00178 -1.38292 D12 -1.51955 0.00006 0.00148 -0.01133 -0.00974 -1.52929 D13 1.76374 -0.00002 0.00095 -0.00763 -0.00669 1.75706 D14 1.62533 0.00020 0.00118 -0.01589 -0.01465 1.61068 D15 1.81888 -0.00026 -0.00035 -0.02314 -0.02342 1.79546 D16 -2.32059 0.00052 0.00064 -0.02637 -0.02582 -2.34641 D17 0.53032 0.00016 -0.00465 0.02447 0.01985 0.55018 D18 -2.59292 0.00023 -0.00540 0.03168 0.02636 -2.56656 D19 -2.60220 0.00011 -0.00388 0.02150 0.01760 -2.58460 D20 0.55774 0.00018 -0.00463 0.02872 0.02410 0.58184 D21 1.64127 0.00037 0.00405 0.00188 0.00602 1.64729 D22 -3.13247 0.00027 -0.00040 -0.00176 -0.00218 -3.13466 D23 0.01575 -0.00034 -0.00078 0.01214 0.01140 0.02715 D24 -1.50991 0.00042 0.00324 0.00503 0.00842 -1.50149 D25 -0.00047 0.00033 -0.00121 0.00139 0.00022 -0.00025 D26 -3.13543 -0.00029 -0.00159 0.01529 0.01380 -3.12163 D27 0.99773 -0.00036 0.00086 -0.03301 -0.03247 0.96525 D28 -0.00068 0.00004 0.00162 -0.00549 -0.00371 -0.00438 D29 -3.13800 -0.00049 0.00079 -0.01157 -0.01077 3.13442 D30 -2.12447 -0.00027 0.00006 -0.02537 -0.02558 -2.15005 D31 -3.12287 0.00013 0.00082 0.00215 0.00318 -3.11969 D32 0.02299 -0.00040 -0.00001 -0.00392 -0.00388 0.01911 Item Value Threshold Converged? Maximum Force 0.005384 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.077729 0.001800 NO RMS Displacement 0.025849 0.001200 NO Predicted change in Energy=-9.482295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519927 -0.682315 -0.460010 2 1 0 -1.753876 -1.291071 -0.919001 3 1 0 -3.402676 -1.248184 -0.181329 4 6 0 -2.391029 0.624709 -0.262053 5 1 0 -3.157533 1.238246 0.199891 6 1 0 -1.509922 1.191026 -0.542721 7 6 0 1.639304 0.730311 -0.249287 8 1 0 2.139260 1.126274 -1.137924 9 6 0 1.792271 -0.714623 -0.059990 10 1 0 2.737121 -1.126737 -0.428748 11 6 0 0.867905 -1.507231 0.486215 12 1 0 -0.083409 -1.137841 0.842451 13 6 0 0.965394 1.545183 0.565253 14 1 0 0.455366 1.217999 1.461605 15 1 0 0.863692 2.603503 0.376217 16 1 0 0.983229 -2.572808 0.617617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080783 0.000000 3 H 1.084950 1.806804 0.000000 4 C 1.328199 2.123147 2.130182 0.000000 5 H 2.128513 3.101551 2.527402 1.085057 0.000000 6 H 2.129873 2.522282 3.108516 1.084361 1.807850 7 C 4.397626 4.006017 5.416699 4.031736 4.844523 8 H 5.043668 4.587809 6.104604 4.641362 5.464275 9 C 4.330833 3.693961 5.223686 4.397117 5.327457 10 H 5.275892 4.520664 6.145980 5.421556 6.382419 11 C 3.612926 2.982464 4.330195 3.965567 4.880961 12 H 2.800095 2.432417 3.475318 3.106706 3.938136 13 C 4.261499 4.200211 5.238351 3.577329 4.150449 14 H 4.019473 4.104079 4.864749 3.380082 3.826927 15 H 4.790068 4.867951 5.774794 3.862152 4.250325 16 H 4.123997 3.390544 4.650711 4.731126 5.643097 6 7 8 9 10 6 H 0.000000 7 C 3.196246 0.000000 8 H 3.697972 1.093810 0.000000 9 C 3.843047 1.465287 2.161306 0.000000 10 H 4.839668 2.164725 2.436478 1.094788 0.000000 11 C 3.740771 2.478429 3.345074 1.334549 2.115632 12 H 3.062232 2.765795 3.740102 2.124074 3.093777 13 C 2.735000 1.334783 2.110512 2.486238 3.356517 14 H 2.807206 2.136984 3.098623 2.799571 3.778575 15 H 2.910941 2.121716 2.470204 3.473110 4.251164 16 H 4.661399 3.477434 4.254590 2.136949 2.502426 11 12 13 14 15 11 C 0.000000 12 H 1.080903 0.000000 13 C 3.054992 2.894036 0.000000 14 H 2.923774 2.494717 1.081954 0.000000 15 H 4.112207 3.887419 1.079870 1.806770 0.000000 16 H 1.079825 1.802054 4.118362 3.919334 5.183315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.556695 -0.618376 -0.222580 2 1 0 -1.852876 -1.256836 -0.737458 3 1 0 -3.424725 -1.153779 0.147534 4 6 0 -2.375170 0.687778 -0.064076 5 1 0 -3.079039 1.331082 0.453686 6 1 0 -1.508947 1.223640 -0.436026 7 6 0 1.640477 0.678691 -0.423783 8 1 0 2.066589 1.044273 -1.362505 9 6 0 1.771607 -0.766395 -0.219827 10 1 0 2.666988 -1.211803 -0.665320 11 6 0 0.880811 -1.522432 0.425085 12 1 0 -0.023303 -1.119763 0.859579 13 6 0 1.066733 1.526889 0.432384 14 1 0 0.633147 1.230473 1.378305 15 1 0 0.976321 2.584124 0.231885 16 1 0 0.979263 -2.588340 0.567103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904419 1.7188194 1.3172755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2967570416 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000163 -0.000403 0.001092 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.709695348158E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0034 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 -0.001476723 0.001159511 0.000715846 2 1 0.000395535 -0.000533317 -0.000561950 3 1 0.001476063 0.001186469 -0.000346585 4 6 -0.001385036 0.000132662 0.000778981 5 1 0.001165897 -0.001108776 -0.000872926 6 1 -0.000425607 -0.000958434 0.000147312 7 6 -0.000434429 0.002969029 -0.000233333 8 1 0.000497767 -0.000286878 -0.000742790 9 6 0.000818111 -0.004222488 0.000184970 10 1 0.000218669 0.000543851 0.000458820 11 6 -0.000329887 0.001023501 0.000436851 12 1 -0.001261067 -0.000014792 0.000822609 13 6 -0.001670018 -0.000905237 -0.000882129 14 1 0.000900514 -0.000083562 -0.000272080 15 1 0.000591284 0.000644547 0.001086260 16 1 0.000918925 0.000453914 -0.000719855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222488 RMS 0.001089242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288525 RMS 0.000655236 Search for a local minimum. Step number 34 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 DE= -7.70D-06 DEPred=-9.48D-05 R= 8.12D-02 Trust test= 8.12D-02 RLast= 1.63D-01 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00042 0.00086 0.00621 0.00752 Eigenvalues --- 0.01244 0.01572 0.01714 0.02105 0.02204 Eigenvalues --- 0.02377 0.02683 0.02880 0.03239 0.04431 Eigenvalues --- 0.04702 0.07409 0.08726 0.11077 0.13725 Eigenvalues --- 0.14403 0.15029 0.15423 0.15988 0.16089 Eigenvalues --- 0.16156 0.16930 0.20227 0.27693 0.33320 Eigenvalues --- 0.34151 0.34484 0.34861 0.35381 0.35799 Eigenvalues --- 0.35870 0.36138 0.36731 0.43874 0.62087 Eigenvalues --- 0.72564 0.84923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-6.10071948D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54303 0.45697 Iteration 1 RMS(Cart)= 0.11307168 RMS(Int)= 0.03505192 Iteration 2 RMS(Cart)= 0.04820982 RMS(Int)= 0.00372588 Iteration 3 RMS(Cart)= 0.00168620 RMS(Int)= 0.00346212 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00346212 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00346212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04238 0.00076 0.00197 0.00220 0.00481 2.04719 R2 2.05026 -0.00191 -0.00211 -0.00155 -0.00366 2.04660 R3 2.50993 -0.00178 0.00053 -0.00173 0.00105 2.51099 R4 5.63604 0.00022 -0.04453 0.17641 0.12972 5.76576 R5 4.59660 -0.00004 -0.01500 -0.10103 -0.11265 4.48395 R6 2.05046 -0.00182 -0.00209 -0.00106 -0.00315 2.04731 R7 2.04915 -0.00058 0.00088 0.00350 0.00624 2.05539 R8 5.16840 0.00007 -0.03310 -0.16612 -0.19471 4.97369 R9 5.30485 0.00008 -0.01967 0.32274 0.29731 5.60217 R10 2.06700 0.00073 -0.00008 -0.00037 -0.00046 2.06655 R11 2.76899 0.00229 0.00029 0.00048 -0.00239 2.76660 R12 2.52237 -0.00009 -0.00011 -0.00196 -0.00252 2.51986 R13 2.06885 -0.00017 -0.00091 -0.00176 -0.00267 2.06618 R14 2.52193 -0.00030 -0.00311 -0.00248 -0.00811 2.51382 R15 2.04261 0.00124 0.00203 0.00401 0.00818 2.05079 R16 2.04057 -0.00044 -0.00044 -0.00231 -0.00275 2.03782 R17 2.04460 -0.00053 0.00110 0.00140 0.00648 2.05108 R18 2.04066 0.00039 -0.00006 -0.00020 -0.00026 2.04040 A1 1.97361 0.00006 0.00156 -0.00116 -0.00114 1.97247 A2 2.15170 0.00037 -0.00266 0.00228 0.00275 2.15445 A3 2.15787 -0.00043 0.00109 -0.00113 -0.00165 2.15622 A4 2.05308 -0.00035 0.00202 -0.09180 -0.08877 1.96431 A5 1.71504 -0.00053 -0.00386 -0.05858 -0.05760 1.65744 A6 2.15475 -0.00009 0.00181 -0.00054 -0.00091 2.15384 A7 2.15821 -0.00007 -0.00380 0.00302 0.00357 2.16178 A8 1.97022 0.00016 0.00199 -0.00248 -0.00266 1.96756 A9 2.34365 0.00044 -0.00331 0.09278 0.08689 2.43054 A10 1.97042 0.00047 -0.00628 0.10157 0.10265 2.07307 A11 1.99788 -0.00003 0.00096 0.00140 0.00496 2.00283 A12 2.10081 0.00119 0.00264 0.01168 0.01692 2.11773 A13 2.18448 -0.00116 -0.00362 -0.01303 -0.02185 2.16262 A14 2.00180 -0.00029 0.00288 0.00561 0.01365 2.01545 A15 2.17272 -0.00031 -0.00458 -0.02187 -0.03670 2.13603 A16 2.10839 0.00060 0.00175 0.01590 0.02266 2.13105 A17 1.95303 -0.00002 -0.00754 0.02381 0.01291 1.96594 A18 1.79542 0.00071 0.00195 0.07142 0.07136 1.86677 A19 2.14305 0.00122 0.00360 -0.00765 -0.00676 2.13629 A20 2.16749 -0.00138 -0.00524 0.00801 0.00352 2.17101 A21 1.97265 0.00017 0.00164 -0.00039 0.00320 1.97585 A22 1.70185 0.00037 -0.00412 -0.14355 -0.15085 1.55100 A23 1.54154 0.00046 0.00418 -0.08910 -0.08340 1.45814 A24 2.16391 -0.00056 0.00000 -0.00235 0.00092 2.16483 A25 2.14008 0.00060 0.00074 0.00044 -0.00512 2.13496 A26 1.97904 -0.00001 -0.00067 0.00184 0.00428 1.98331 D1 -2.04835 -0.00004 0.00256 -0.07973 -0.07498 -2.12334 D2 -1.96452 0.00028 0.00303 -0.08690 -0.08014 -2.04467 D3 1.09575 -0.00025 0.00559 -0.07723 -0.06780 1.02795 D4 1.17958 0.00007 0.00607 -0.08440 -0.07296 1.10662 D5 -3.13978 0.00024 -0.00407 0.00015 -0.00425 3.13915 D6 0.00002 0.00033 -0.00159 -0.00048 -0.00002 0.00000 D7 0.00458 0.00000 -0.00071 0.00291 0.00368 0.00826 D8 -3.13880 0.00010 0.00177 0.00228 0.00791 -3.13089 D9 -1.76326 -0.00080 -0.01303 0.03843 0.03108 -1.73219 D10 2.15526 0.00045 -0.00239 -0.04706 -0.04917 2.10608 D11 -1.38292 0.00002 0.00081 -0.14112 -0.14391 -1.52683 D12 -1.52929 0.00031 0.00445 -0.13737 -0.13236 -1.66165 D13 1.75706 0.00011 0.00306 -0.14169 -0.14008 1.61698 D14 1.61068 0.00039 0.00669 -0.13794 -0.12853 1.48215 D15 1.79546 0.00010 0.01070 0.03984 0.04143 1.83689 D16 -2.34641 0.00079 0.01180 0.02085 0.04190 -2.30451 D17 0.55018 0.00010 -0.00907 0.36184 0.35507 0.90525 D18 -2.56656 0.00000 -0.01204 0.37838 0.36851 -2.19805 D19 -2.58460 0.00027 -0.00804 0.35373 0.34691 -2.23769 D20 0.58184 0.00017 -0.01101 0.37026 0.36035 0.94219 D21 1.64729 0.00022 -0.00275 -0.19162 -0.19297 1.45432 D22 -3.13466 0.00051 0.00100 0.00380 0.00792 -3.12673 D23 0.02715 -0.00068 -0.00521 0.00800 0.00248 0.02962 D24 -1.50149 0.00003 -0.00385 -0.18311 -0.18435 -1.68584 D25 -0.00025 0.00033 -0.00010 0.01231 0.01654 0.01629 D26 -3.12163 -0.00086 -0.00630 0.01652 0.01110 -3.11053 D27 0.96525 0.00000 0.01484 -0.16174 -0.14639 0.81887 D28 -0.00438 -0.00015 0.00170 -0.00860 -0.00461 -0.00900 D29 3.13442 -0.00024 0.00492 -0.01825 -0.01265 3.12176 D30 -2.15005 -0.00009 0.01169 -0.14407 -0.13187 -2.28192 D31 -3.11969 -0.00025 -0.00145 0.00907 0.00991 -3.10978 D32 0.01911 -0.00034 0.00177 -0.00058 0.00187 0.02098 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.692560 0.001800 NO RMS Displacement 0.154497 0.001200 NO Predicted change in Energy=-1.198976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512783 -0.676370 -0.531245 2 1 0 -1.787964 -1.298585 -1.042206 3 1 0 -3.434053 -1.198614 -0.304437 4 6 0 -2.297163 0.598627 -0.225493 5 1 0 -3.023297 1.220975 0.283573 6 1 0 -1.377852 1.130805 -0.459301 7 6 0 1.513956 0.713172 -0.287706 8 1 0 1.772773 1.027231 -1.302730 9 6 0 1.781884 -0.696041 0.005040 10 1 0 2.792972 -1.040815 -0.227980 11 6 0 0.847519 -1.515271 0.479811 12 1 0 -0.165526 -1.184879 0.685500 13 6 0 0.994643 1.570057 0.592155 14 1 0 0.734412 1.309363 1.613124 15 1 0 0.781371 2.598067 0.340094 16 1 0 1.004278 -2.561281 0.689984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083326 0.000000 3 H 1.083014 1.806629 0.000000 4 C 1.328756 2.127373 2.128104 0.000000 5 H 2.127080 3.103533 2.523665 1.083390 0.000000 6 H 2.135211 2.531779 3.110970 1.087663 1.807617 7 C 4.266705 3.939431 5.304527 3.813348 4.601183 8 H 4.675836 4.261003 5.749958 4.231847 5.055312 9 C 4.328066 3.768766 5.249225 4.285783 5.180955 10 H 5.326897 4.659870 6.229494 5.347640 6.261498 11 C 3.607995 3.051108 4.364308 3.854225 4.744341 12 H 2.692335 2.372805 3.415177 2.924838 3.757197 13 C 4.313989 4.317771 5.299317 3.528202 4.044863 14 H 4.368722 4.496060 5.229062 3.616090 3.986965 15 H 4.725740 4.867867 5.709641 3.714165 4.046612 16 H 4.173010 3.520156 4.748107 4.660754 5.540035 6 7 8 9 10 6 H 0.000000 7 C 2.926844 0.000000 8 H 3.263211 1.093569 0.000000 9 C 3.679254 1.464024 2.163333 0.000000 10 H 4.707995 2.171617 2.544152 1.093374 0.000000 11 C 3.582726 2.449322 3.240041 1.330257 2.123879 12 H 2.853541 2.714846 3.550141 2.119999 3.099663 13 C 2.631964 1.333452 2.119136 2.469747 3.274639 14 H 2.964538 2.139226 3.108054 2.775748 3.626385 15 H 2.730226 2.117461 2.479773 3.458964 4.196511 16 H 4.541684 3.455096 4.175992 2.133762 2.520694 11 12 13 14 15 11 C 0.000000 12 H 1.085232 0.000000 13 C 3.090876 2.990715 0.000000 14 H 3.045611 2.809202 1.085384 0.000000 15 H 4.116241 3.914920 1.079733 1.812061 0.000000 16 H 1.078370 1.806362 4.132507 3.988345 5.176000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.567622 -0.581574 -0.229980 2 1 0 -1.932091 -1.249117 -0.799262 3 1 0 -3.476661 -1.056521 0.117862 4 6 0 -2.267382 0.691059 0.006352 5 1 0 -2.904432 1.358737 0.573898 6 1 0 -1.360700 1.175811 -0.348549 7 6 0 1.512573 0.637799 -0.494373 8 1 0 1.664789 0.911112 -1.542240 9 6 0 1.756006 -0.772782 -0.187178 10 1 0 2.718839 -1.167763 -0.522454 11 6 0 0.850741 -1.536644 0.418291 12 1 0 -0.117765 -1.156723 0.727135 13 6 0 1.132979 1.541308 0.409880 14 1 0 0.982178 1.321519 1.462025 15 1 0 0.933263 2.569989 0.149586 16 1 0 0.988811 -2.582040 0.644049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2710928 1.7814321 1.3584681 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8618237515 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.005083 -0.009069 0.006659 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.712149854755E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0034 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 -0.000041598 0.001941761 -0.000318544 2 1 -0.000419987 0.000429532 0.000171769 3 1 0.000886120 0.000468758 0.000177866 4 6 -0.000215554 -0.000245435 -0.000418368 5 1 0.000593884 -0.000677006 -0.000437819 6 1 -0.001752646 -0.002086391 0.000440476 7 6 0.000235261 0.005547031 -0.000238365 8 1 0.000345535 -0.000219885 -0.000419717 9 6 0.002909002 -0.003876124 -0.001566967 10 1 0.000143044 0.000725531 0.000691954 11 6 -0.003905184 -0.002603178 0.001865739 12 1 0.000323739 -0.000867675 0.001063905 13 6 -0.001514109 0.000376704 0.000154429 14 1 0.000844336 0.000146365 -0.002488833 15 1 0.000725537 0.001149077 0.001511207 16 1 0.000842620 -0.000209065 -0.000188734 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547031 RMS 0.001542465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005897210 RMS 0.001110221 Search for a local minimum. Step number 35 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 35 34 DE= 2.45D-04 DEPred=-1.20D-04 R=-2.05D+00 Trust test=-2.05D+00 RLast= 9.74D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68602. Iteration 1 RMS(Cart)= 0.09702638 RMS(Int)= 0.01034274 Iteration 2 RMS(Cart)= 0.01288002 RMS(Int)= 0.00075975 Iteration 3 RMS(Cart)= 0.00012863 RMS(Int)= 0.00075307 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00075307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 -0.00027 -0.00330 0.00000 -0.00342 2.04377 R2 2.04660 -0.00094 0.00251 0.00000 0.00251 2.04911 R3 2.51099 -0.00202 -0.00072 0.00000 -0.00120 2.50978 R4 5.76576 -0.00007 -0.08899 0.00000 -0.08851 5.67725 R5 4.48395 0.00063 0.07728 0.00000 0.07651 4.56046 R6 2.04731 -0.00099 0.00216 0.00000 0.00216 2.04947 R7 2.05539 -0.00127 -0.00428 0.00000 -0.00469 2.05070 R8 4.97369 0.00119 0.13357 0.00000 0.13269 5.10638 R9 5.60217 -0.00048 -0.20396 0.00000 -0.20273 5.39943 R10 2.06655 0.00041 0.00031 0.00000 0.00031 2.06686 R11 2.76660 0.00590 0.00164 0.00000 0.00229 2.76889 R12 2.51986 0.00027 0.00173 0.00000 0.00178 2.52164 R13 2.06618 -0.00024 0.00183 0.00000 0.00183 2.06801 R14 2.51382 0.00441 0.00556 0.00000 0.00610 2.51992 R15 2.05079 -0.00011 -0.00561 0.00000 -0.00603 2.04476 R16 2.03782 0.00029 0.00189 0.00000 0.00189 2.03971 R17 2.05108 -0.00216 -0.00445 0.00000 -0.00516 2.04591 R18 2.04040 0.00060 0.00018 0.00000 0.00018 2.04058 A1 1.97247 -0.00018 0.00078 0.00000 0.00111 1.97358 A2 2.15445 0.00065 -0.00188 0.00000 -0.00254 2.15191 A3 2.15622 -0.00047 0.00113 0.00000 0.00146 2.15768 A4 1.96431 0.00014 0.06090 0.00000 0.06072 2.02503 A5 1.65744 0.00027 0.03952 0.00000 0.03848 1.69592 A6 2.15384 -0.00037 0.00062 0.00000 0.00110 2.15493 A7 2.16178 0.00047 -0.00245 0.00000 -0.00339 2.15839 A8 1.96756 -0.00011 0.00183 0.00000 0.00230 1.96986 A9 2.43054 0.00088 -0.05961 0.00000 -0.05907 2.37146 A10 2.07307 0.00113 -0.07042 0.00000 -0.07205 2.00102 A11 2.00283 -0.00027 -0.00340 0.00000 -0.00403 1.99880 A12 2.11773 0.00056 -0.01161 0.00000 -0.01223 2.10550 A13 2.16262 -0.00029 0.01499 0.00000 0.01626 2.17888 A14 2.01545 -0.00072 -0.00936 0.00000 -0.01045 2.00500 A15 2.13603 0.00041 0.02517 0.00000 0.02735 2.16338 A16 2.13105 0.00032 -0.01555 0.00000 -0.01661 2.11444 A17 1.96594 -0.00125 -0.00885 0.00000 -0.00809 1.95785 A18 1.86677 0.00142 -0.04895 0.00000 -0.04851 1.81827 A19 2.13629 0.00075 0.00464 0.00000 0.00519 2.14148 A20 2.17101 -0.00044 -0.00242 0.00000 -0.00258 2.16843 A21 1.97585 -0.00031 -0.00219 0.00000 -0.00257 1.97327 A22 1.55100 -0.00024 0.10348 0.00000 0.10426 1.65527 A23 1.45814 0.00157 0.05721 0.00000 0.05697 1.51511 A24 2.16483 -0.00117 -0.00063 0.00000 -0.00130 2.16352 A25 2.13496 0.00136 0.00351 0.00000 0.00485 2.13981 A26 1.98331 -0.00018 -0.00293 0.00000 -0.00361 1.97971 D1 -2.12334 0.00034 0.05144 0.00000 0.05096 -2.07238 D2 -2.04467 0.00118 0.05498 0.00000 0.05417 -1.99049 D3 1.02795 0.00028 0.04651 0.00000 0.04569 1.07364 D4 1.10662 0.00113 0.05005 0.00000 0.04890 1.15553 D5 3.13915 0.00026 0.00292 0.00000 0.00296 -3.14107 D6 0.00000 0.00064 0.00001 0.00000 -0.00045 -0.00045 D7 0.00826 0.00019 -0.00253 0.00000 -0.00285 0.00541 D8 -3.13089 0.00057 -0.00543 0.00000 -0.00627 -3.13715 D9 -1.73219 0.00038 -0.02132 0.00000 -0.02257 -1.75476 D10 2.10608 0.00080 0.03373 0.00000 0.03364 2.13972 D11 -1.52683 -0.00035 0.09873 0.00000 0.09949 -1.42733 D12 -1.66165 0.00010 0.09080 0.00000 0.09065 -1.57100 D13 1.61698 0.00000 0.09610 0.00000 0.09640 1.71338 D14 1.48215 0.00045 0.08818 0.00000 0.08756 1.56971 D15 1.83689 -0.00021 -0.02842 0.00000 -0.02648 1.81041 D16 -2.30451 0.00105 -0.02874 0.00000 -0.03077 -2.33528 D17 0.90525 0.00021 -0.24359 0.00000 -0.24415 0.66110 D18 -2.19805 -0.00009 -0.25281 0.00000 -0.25339 -2.45144 D19 -2.23769 -0.00002 -0.23799 0.00000 -0.23840 -2.47609 D20 0.94219 -0.00031 -0.24721 0.00000 -0.24764 0.69455 D21 1.45432 0.00085 0.13238 0.00000 0.13218 1.58650 D22 -3.12673 0.00022 -0.00543 0.00000 -0.00624 -3.13297 D23 0.02962 -0.00071 -0.00170 0.00000 -0.00178 0.02785 D24 -1.68584 0.00108 0.12647 0.00000 0.12609 -1.55975 D25 0.01629 0.00045 -0.01135 0.00000 -0.01233 0.00396 D26 -3.11053 -0.00048 -0.00761 0.00000 -0.00787 -3.11840 D27 0.81887 -0.00029 0.10042 0.00000 0.10034 0.91921 D28 -0.00900 -0.00011 0.00316 0.00000 0.00261 -0.00639 D29 3.12176 -0.00003 0.00868 0.00000 0.00854 3.13031 D30 -2.28192 -0.00059 0.09046 0.00000 0.09033 -2.19159 D31 -3.10978 -0.00041 -0.00680 0.00000 -0.00741 -3.11719 D32 0.02098 -0.00032 -0.00128 0.00000 -0.00147 0.01951 Item Value Threshold Converged? Maximum Force 0.005897 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.485967 0.001800 NO RMS Displacement 0.106723 0.001200 NO Predicted change in Energy=-1.208916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519235 -0.681304 -0.482244 2 1 0 -1.765896 -1.294866 -0.957325 3 1 0 -3.414418 -1.234214 -0.220066 4 6 0 -2.362313 0.616967 -0.250363 5 1 0 -3.115604 1.234748 0.226201 6 1 0 -1.468326 1.171780 -0.516051 7 6 0 1.602322 0.726564 -0.263553 8 1 0 2.029936 1.100500 -1.198204 9 6 0 1.790055 -0.709371 -0.040489 10 1 0 2.757822 -1.103173 -0.365966 11 6 0 0.861120 -1.509238 0.484366 12 1 0 -0.111737 -1.150736 0.793948 13 6 0 0.974163 1.552635 0.575272 14 1 0 0.538480 1.242435 1.516595 15 1 0 0.838046 2.602922 0.364568 16 1 0 0.990754 -2.569209 0.641496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081517 0.000000 3 H 1.084342 1.806891 0.000000 4 C 1.328120 2.123820 2.129487 0.000000 5 H 2.128099 3.101836 2.526700 1.084534 0.000000 6 H 2.130604 2.523412 3.108647 1.085182 1.807880 7 C 4.360866 3.989033 5.386485 3.966171 4.770423 8 H 4.937852 4.494901 6.004051 4.519298 5.340743 9 C 4.331965 3.718626 5.233951 4.364101 5.283580 10 H 5.295171 4.566232 6.175355 5.402594 6.349305 11 C 3.612009 3.004270 4.341898 3.930787 4.838433 12 H 2.764975 2.413291 3.455849 3.046383 3.877640 13 C 4.279329 4.238518 5.259156 3.562192 4.116928 14 H 4.128651 4.227094 4.977467 3.453686 3.875243 15 H 4.772271 4.870386 5.757504 3.816340 4.185976 16 H 4.140894 3.432098 4.682952 4.710646 5.612908 6 7 8 9 10 6 H 0.000000 7 C 3.113013 0.000000 8 H 3.564863 1.093734 0.000000 9 C 3.792352 1.465234 2.161823 0.000000 10 H 4.801902 2.166473 2.465484 1.094344 0.000000 11 C 3.689852 2.471350 3.317816 1.333485 2.117885 12 H 2.991741 2.753282 3.691002 2.123182 3.095486 13 C 2.702182 1.334393 2.112890 2.482239 3.334769 14 H 2.857257 2.137010 3.100762 2.792937 3.737833 15 H 2.853596 2.121172 2.473890 3.470111 4.237258 16 H 4.624066 3.472067 4.234520 2.136115 2.507344 11 12 13 14 15 11 C 0.000000 12 H 1.082041 0.000000 13 C 3.065306 2.921508 0.000000 14 H 2.956568 2.583073 1.082651 0.000000 15 H 4.113968 3.895690 1.079827 1.807714 0.000000 16 H 1.079368 1.802996 4.122409 3.936875 5.181790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.561269 -0.607923 -0.227015 2 1 0 -1.877738 -1.255957 -0.758538 3 1 0 -3.442816 -1.125281 0.134943 4 6 0 -2.342322 0.689072 -0.043248 5 1 0 -3.025529 1.341351 0.489643 6 1 0 -1.462252 1.208297 -0.408628 7 6 0 1.603150 0.667312 -0.447341 8 1 0 1.947768 1.007051 -1.428193 9 6 0 1.767662 -0.768998 -0.208894 10 1 0 2.686002 -1.201361 -0.617922 11 6 0 0.870855 -1.526449 0.423709 12 1 0 -0.055202 -1.129528 0.818279 13 6 0 1.086564 1.531254 0.428643 14 1 0 0.736542 1.255611 1.415374 15 1 0 0.962734 2.580770 0.206813 16 1 0 0.982653 -2.586562 0.593109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2805347 1.7368192 1.3293512 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4510778640 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001434 -0.002454 0.002010 Ang= 0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.003673 0.006639 -0.004642 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.709282660154E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0034 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 -0.001102756 0.001072629 0.000363245 2 1 0.000131869 -0.000311283 -0.000374533 3 1 0.001296993 0.000960769 -0.000192461 4 6 -0.000988708 0.000285863 0.000518148 5 1 0.000982753 -0.000977183 -0.000753673 6 1 -0.000718466 -0.001172767 0.000245435 7 6 -0.000370588 0.003484010 -0.000331484 8 1 0.000476691 -0.000277360 -0.000662114 9 6 0.001233819 -0.004017716 -0.000139427 10 1 0.000236748 0.000592378 0.000491547 11 6 -0.001170175 0.000317772 0.000826218 12 1 -0.000853296 -0.000192676 0.000797476 13 6 -0.001710146 -0.000717817 -0.000614185 14 1 0.000949509 -0.000030247 -0.000723292 15 1 0.000686870 0.000745161 0.001140239 16 1 0.000918882 0.000238469 -0.000591137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017716 RMS 0.001070425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973993 RMS 0.000659656 Search for a local minimum. Step number 36 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 33 34 36 ITU= 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 ITU= -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00061 0.00100 0.00671 0.00830 Eigenvalues --- 0.01242 0.01662 0.01719 0.02124 0.02245 Eigenvalues --- 0.02415 0.02706 0.02891 0.03225 0.04249 Eigenvalues --- 0.04983 0.08190 0.09518 0.11149 0.13818 Eigenvalues --- 0.14405 0.14972 0.15440 0.15916 0.16034 Eigenvalues --- 0.16153 0.16573 0.19798 0.27115 0.33202 Eigenvalues --- 0.34285 0.34539 0.34806 0.35305 0.35851 Eigenvalues --- 0.35872 0.36213 0.36947 0.38794 0.62464 Eigenvalues --- 0.73371 0.80695 RFO step: Lambda=-1.94582209D-04 EMin= 4.61879866D-04 Quartic linear search produced a step of 0.00670. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.00601064 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04377 0.00046 0.00001 0.00081 0.00082 2.04459 R2 2.04911 -0.00161 -0.00001 -0.00178 -0.00178 2.04733 R3 2.50978 -0.00153 0.00000 -0.00142 -0.00141 2.50837 R4 5.67725 0.00017 0.00028 0.02334 0.02362 5.70087 R5 4.56046 0.00011 -0.00024 0.02688 0.02664 4.58710 R6 2.04947 -0.00157 -0.00001 -0.00172 -0.00173 2.04774 R7 2.05070 -0.00075 0.00001 -0.00041 -0.00040 2.05030 R8 5.10638 0.00027 -0.00042 0.01743 0.01702 5.12340 R9 5.39943 -0.00003 0.00063 0.02922 0.02985 5.42928 R10 2.06686 0.00066 0.00000 0.00020 0.00020 2.06706 R11 2.76889 0.00297 0.00000 0.00251 0.00250 2.77139 R12 2.52164 -0.00007 0.00000 0.00029 0.00029 2.52192 R13 2.06801 -0.00015 -0.00001 -0.00061 -0.00061 2.06740 R14 2.51992 0.00073 -0.00001 -0.00048 -0.00050 2.51942 R15 2.04476 0.00087 0.00001 0.00066 0.00068 2.04544 R16 2.03971 -0.00021 -0.00001 -0.00031 -0.00031 2.03940 R17 2.04591 -0.00086 0.00001 -0.00038 -0.00037 2.04555 R18 2.04058 0.00042 0.00000 0.00016 0.00016 2.04074 A1 1.97358 0.00000 0.00000 0.00006 0.00006 1.97364 A2 2.15191 0.00041 0.00000 0.00031 0.00031 2.15223 A3 2.15768 -0.00042 0.00000 -0.00037 -0.00037 2.15731 A4 2.02503 -0.00028 -0.00019 0.00002 -0.00017 2.02486 A5 1.69592 -0.00038 -0.00013 0.00152 0.00139 1.69731 A6 2.15493 -0.00016 0.00000 0.00048 0.00048 2.15542 A7 2.15839 0.00006 0.00000 -0.00113 -0.00113 2.15726 A8 1.96986 0.00010 0.00000 0.00065 0.00065 1.97051 A9 2.37146 0.00051 0.00019 -0.00133 -0.00115 2.37031 A10 2.00102 0.00059 0.00021 -0.00033 -0.00011 2.00091 A11 1.99880 -0.00003 0.00001 -0.00046 -0.00045 1.99835 A12 2.10550 0.00112 0.00003 0.00295 0.00298 2.10848 A13 2.17888 -0.00109 -0.00004 -0.00248 -0.00252 2.17636 A14 2.00500 -0.00042 0.00002 -0.00053 -0.00050 2.00450 A15 2.16338 -0.00013 -0.00006 -0.00086 -0.00094 2.16244 A16 2.11444 0.00055 0.00004 0.00142 0.00146 2.11591 A17 1.95785 -0.00028 0.00003 0.00002 0.00004 1.95790 A18 1.81827 0.00087 0.00015 -0.00042 -0.00027 1.81800 A19 2.14148 0.00109 -0.00001 0.00211 0.00210 2.14358 A20 2.16843 -0.00117 0.00001 -0.00257 -0.00257 2.16586 A21 1.97327 0.00009 0.00000 0.00046 0.00047 1.97374 A22 1.65527 0.00022 -0.00031 -0.00275 -0.00307 1.65220 A23 1.51511 0.00073 -0.00018 -0.00027 -0.00044 1.51467 A24 2.16352 -0.00069 0.00000 -0.00182 -0.00183 2.16170 A25 2.13981 0.00073 0.00000 0.00252 0.00251 2.14233 A26 1.97971 -0.00002 0.00000 -0.00063 -0.00063 1.97908 D1 -2.07238 0.00004 -0.00016 -0.00263 -0.00279 -2.07517 D2 -1.99049 0.00045 -0.00017 -0.00095 -0.00112 -1.99161 D3 1.07364 -0.00017 -0.00015 -0.00188 -0.00202 1.07162 D4 1.15553 0.00024 -0.00016 -0.00020 -0.00036 1.15517 D5 -3.14107 0.00027 -0.00001 -0.00151 -0.00151 3.14060 D6 -0.00045 0.00040 0.00000 -0.00098 -0.00098 -0.00143 D7 0.00541 0.00004 0.00001 -0.00068 -0.00067 0.00474 D8 -3.13715 0.00017 0.00001 -0.00015 -0.00014 -3.13729 D9 -1.75476 -0.00055 0.00006 0.00298 0.00304 -1.75172 D10 2.13972 0.00050 -0.00010 0.00679 0.00669 2.14641 D11 -1.42733 -0.00003 -0.00030 -0.00343 -0.00372 -1.43106 D12 -1.57100 0.00029 -0.00028 0.00163 0.00134 -1.56965 D13 1.71338 0.00009 -0.00029 -0.00296 -0.00324 1.71013 D14 1.56971 0.00040 -0.00027 0.00210 0.00182 1.57154 D15 1.81041 0.00005 0.00010 0.00948 0.00957 1.81998 D16 -2.33528 0.00083 0.00007 0.01202 0.01211 -2.32317 D17 0.66110 0.00010 0.00074 0.00303 0.00377 0.66487 D18 -2.45144 -0.00004 0.00077 0.00180 0.00257 -2.44887 D19 -2.47609 0.00022 0.00073 0.00137 0.00210 -2.47399 D20 0.69455 0.00008 0.00076 0.00015 0.00090 0.69546 D21 1.58650 0.00037 -0.00041 -0.00555 -0.00596 1.58054 D22 -3.13297 0.00047 0.00001 0.00071 0.00072 -3.13225 D23 0.02785 -0.00069 0.00000 -0.00367 -0.00366 0.02419 D24 -1.55975 0.00024 -0.00039 -0.00382 -0.00420 -1.56396 D25 0.00396 0.00033 0.00003 0.00244 0.00248 0.00644 D26 -3.11840 -0.00082 0.00002 -0.00193 -0.00190 -3.12030 D27 0.91921 -0.00007 -0.00031 0.00095 0.00064 0.91985 D28 -0.00639 -0.00014 -0.00001 -0.00234 -0.00235 -0.00874 D29 3.13031 -0.00021 -0.00003 -0.00230 -0.00233 3.12798 D30 -2.19159 -0.00021 -0.00028 -0.00032 -0.00060 -2.19219 D31 -3.11719 -0.00028 0.00002 -0.00361 -0.00359 -3.12078 D32 0.01951 -0.00034 0.00000 -0.00357 -0.00357 0.01594 Item Value Threshold Converged? Maximum Force 0.002974 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.016804 0.001800 NO RMS Displacement 0.006013 0.001200 NO Predicted change in Energy=-5.016491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526291 -0.680456 -0.483039 2 1 0 -1.774157 -1.296971 -0.957194 3 1 0 -3.421865 -1.230272 -0.219597 4 6 0 -2.367217 0.617426 -0.254754 5 1 0 -3.118785 1.237824 0.219042 6 1 0 -1.471847 1.168794 -0.522084 7 6 0 1.603700 0.727642 -0.264493 8 1 0 2.026954 1.100477 -1.201688 9 6 0 1.793672 -0.709218 -0.040577 10 1 0 2.761521 -1.101332 -0.366760 11 6 0 0.866121 -1.508614 0.486770 12 1 0 -0.106359 -1.151629 0.800516 13 6 0 0.976566 1.551325 0.577682 14 1 0 0.547372 1.237549 1.520575 15 1 0 0.837675 2.602329 0.371988 16 1 0 0.998109 -2.568436 0.641799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081951 0.000000 3 H 1.083399 1.806499 0.000000 4 C 1.327372 2.123690 2.127794 0.000000 5 H 2.126914 3.101087 2.525027 1.083620 0.000000 6 H 2.129108 2.522044 3.106379 1.084970 1.807329 7 C 4.368904 3.998600 5.393676 3.972458 4.774511 8 H 4.941681 4.500664 6.007205 4.520924 5.340034 9 C 4.342658 3.730287 5.244556 4.372511 5.290616 10 H 5.305809 4.578128 6.186480 5.410233 6.355534 11 C 3.624201 3.016768 4.354681 3.940098 4.847069 12 H 2.779494 2.427389 3.469782 3.058534 3.888741 13 C 4.286721 4.246776 5.264896 3.570154 4.122961 14 H 4.140122 4.237054 4.987302 3.468598 3.890334 15 H 4.777448 4.877800 5.760424 3.821515 4.187940 16 H 4.153447 3.443669 4.697750 4.720058 5.622736 6 7 8 9 10 6 H 0.000000 7 C 3.117685 0.000000 8 H 3.564847 1.093839 0.000000 9 C 3.797683 1.466559 2.162776 0.000000 10 H 4.806142 2.167061 2.466710 1.094020 0.000000 11 C 3.694914 2.471691 3.317496 1.333222 2.118238 12 H 2.999699 2.755034 3.692131 2.124450 3.096740 13 C 2.711188 1.334545 2.114885 2.481927 3.333860 14 H 2.873053 2.135955 3.101398 2.789330 3.732941 15 H 2.861517 2.122818 2.479194 3.471381 4.238400 16 H 4.628412 3.471633 4.232953 2.134303 2.505834 11 12 13 14 15 11 C 0.000000 12 H 1.082401 0.000000 13 C 3.063281 2.920333 0.000000 14 H 2.951569 2.579539 1.082456 0.000000 15 H 4.112643 3.894489 1.079912 1.807250 0.000000 16 H 1.079203 1.803437 4.120317 3.932040 5.180285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.568086 -0.609077 -0.224851 2 1 0 -1.885716 -1.259152 -0.756258 3 1 0 -3.449027 -1.124233 0.138893 4 6 0 -2.348276 0.687469 -0.044386 5 1 0 -3.030002 1.341398 0.486516 6 1 0 -1.467878 1.204101 -0.412015 7 6 0 1.603437 0.669704 -0.449449 8 1 0 1.942214 1.009238 -1.432521 9 6 0 1.771658 -0.767575 -0.211273 10 1 0 2.690029 -1.197284 -0.622155 11 6 0 0.877724 -1.525630 0.424112 12 1 0 -0.047544 -1.131134 0.823916 13 6 0 1.088247 1.530401 0.430773 14 1 0 0.745898 1.250192 1.418696 15 1 0 0.961092 2.580840 0.214861 16 1 0 0.992705 -2.585710 0.590515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2804547 1.7287678 1.3252113 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3865936510 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 -0.000371 -0.000439 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.708771562388E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0034 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 -0.000834834 0.000110387 -0.000014673 2 1 0.000039991 -0.000214690 -0.000240118 3 1 0.000895620 0.000615055 -0.000091921 4 6 -0.000523757 0.001001896 0.000448221 5 1 0.000686363 -0.000684153 -0.000507974 6 1 -0.000584267 -0.000974242 0.000253587 7 6 -0.000511423 0.002847881 -0.000127341 8 1 0.000378171 -0.000217509 -0.000423139 9 6 0.001143711 -0.002761089 -0.000319965 10 1 0.000252376 0.000503220 0.000392726 11 6 -0.001318712 0.000099979 0.000901362 12 1 -0.000627074 -0.000204991 0.000593358 13 6 -0.001242466 -0.000741249 -0.000758171 14 1 0.000771953 -0.000017387 -0.000620166 15 1 0.000678876 0.000572570 0.000954024 16 1 0.000795471 0.000064323 -0.000439810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847881 RMS 0.000839447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223207 RMS 0.000504946 Search for a local minimum. Step number 37 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 36 37 DE= -5.11D-05 DEPred=-5.02D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 8.4090D-02 1.6430D-01 Trust test= 1.02D+00 RLast= 5.48D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 ITU= -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00058 0.00101 0.00646 0.00912 Eigenvalues --- 0.01257 0.01699 0.01768 0.02085 0.02281 Eigenvalues --- 0.02511 0.02703 0.02900 0.03244 0.03937 Eigenvalues --- 0.05206 0.07976 0.08937 0.11022 0.13873 Eigenvalues --- 0.14343 0.14564 0.15391 0.15737 0.16034 Eigenvalues --- 0.16179 0.16381 0.19352 0.28220 0.33151 Eigenvalues --- 0.34288 0.34618 0.35030 0.35239 0.35861 Eigenvalues --- 0.35871 0.36234 0.37303 0.38172 0.63002 Eigenvalues --- 0.76070 0.87957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 RFO step: Lambda=-4.96357604D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.85103 -2.85103 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.01411663 RMS(Int)= 0.00010442 Iteration 2 RMS(Cart)= 0.00012884 RMS(Int)= 0.00002655 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04459 0.00026 0.00076 0.00002 0.00079 2.04538 R2 2.04733 -0.00107 -0.00165 0.00030 -0.00135 2.04597 R3 2.50837 -0.00033 -0.00131 0.00083 -0.00047 2.50790 R4 5.70087 0.00013 0.02190 0.02718 0.04905 5.74991 R5 4.58710 0.00011 0.02470 0.00109 0.02584 4.61294 R6 2.04774 -0.00109 -0.00160 0.00023 -0.00138 2.04637 R7 2.05030 -0.00061 -0.00037 -0.00018 -0.00055 2.04975 R8 5.12340 0.00024 0.01578 -0.00171 0.01410 5.13750 R9 5.42928 -0.00005 0.02767 0.02875 0.05638 5.48567 R10 2.06706 0.00043 0.00018 0.00019 0.00038 2.06743 R11 2.77139 0.00222 0.00232 -0.00021 0.00209 2.77349 R12 2.52192 -0.00046 0.00027 -0.00076 -0.00051 2.52142 R13 2.06740 -0.00007 -0.00057 0.00025 -0.00032 2.06708 R14 2.51942 0.00104 -0.00046 0.00035 -0.00012 2.51930 R15 2.04544 0.00062 0.00063 0.00032 0.00097 2.04641 R16 2.03940 -0.00003 -0.00029 0.00012 -0.00017 2.03923 R17 2.04555 -0.00071 -0.00034 -0.00038 -0.00070 2.04485 R18 2.04074 0.00029 0.00015 -0.00003 0.00012 2.04086 A1 1.97364 0.00000 0.00005 -0.00002 0.00002 1.97366 A2 2.15223 0.00025 0.00029 -0.00024 0.00006 2.15229 A3 2.15731 -0.00025 -0.00034 0.00027 -0.00008 2.15723 A4 2.02486 -0.00027 -0.00016 -0.00701 -0.00715 2.01772 A5 1.69731 -0.00033 0.00129 -0.00254 -0.00122 1.69609 A6 2.15542 -0.00011 0.00045 0.00029 0.00073 2.15615 A7 2.15726 0.00004 -0.00105 -0.00046 -0.00149 2.15577 A8 1.97051 0.00007 0.00060 0.00017 0.00076 1.97127 A9 2.37031 0.00044 -0.00107 0.00557 0.00443 2.37474 A10 2.00091 0.00051 -0.00010 0.00670 0.00664 2.00755 A11 1.99835 0.00000 -0.00042 0.00005 -0.00035 1.99799 A12 2.10848 0.00086 0.00277 0.00104 0.00383 2.11230 A13 2.17636 -0.00085 -0.00234 -0.00110 -0.00348 2.17288 A14 2.00450 -0.00044 -0.00046 -0.00064 -0.00107 2.00343 A15 2.16244 0.00003 -0.00087 -0.00021 -0.00116 2.16128 A16 2.11591 0.00042 0.00136 0.00092 0.00232 2.11822 A17 1.95790 -0.00028 0.00004 -0.00031 -0.00030 1.95759 A18 1.81800 0.00074 -0.00025 0.01049 0.01026 1.82826 A19 2.14358 0.00089 0.00195 0.00075 0.00270 2.14627 A20 2.16586 -0.00095 -0.00238 -0.00157 -0.00395 2.16191 A21 1.97374 0.00006 0.00043 0.00082 0.00125 1.97499 A22 1.65220 0.00019 -0.00285 -0.01269 -0.01558 1.63662 A23 1.51467 0.00067 -0.00041 0.00084 0.00051 1.51518 A24 2.16170 -0.00056 -0.00170 -0.00112 -0.00281 2.15888 A25 2.14233 0.00057 0.00233 0.00061 0.00291 2.14524 A26 1.97908 0.00000 -0.00058 0.00055 -0.00004 1.97904 D1 -2.07517 0.00004 -0.00258 -0.00427 -0.00684 -2.08200 D2 -1.99161 0.00040 -0.00104 -0.00345 -0.00450 -1.99611 D3 1.07162 -0.00016 -0.00187 -0.00589 -0.00775 1.06387 D4 1.15517 0.00020 -0.00033 -0.00508 -0.00540 1.14977 D5 3.14060 0.00024 -0.00140 0.00135 -0.00005 3.14055 D6 -0.00143 0.00034 -0.00091 0.00111 0.00020 -0.00123 D7 0.00474 0.00003 -0.00062 -0.00044 -0.00105 0.00369 D8 -3.13729 0.00013 -0.00013 -0.00068 -0.00080 -3.13809 D9 -1.75172 -0.00040 0.00282 0.00478 0.00764 -1.74408 D10 2.14641 0.00046 0.00620 -0.00190 0.00430 2.15071 D11 -1.43106 -0.00003 -0.00345 -0.01522 -0.01868 -1.44974 D12 -1.56965 0.00022 0.00125 -0.01220 -0.01094 -1.58060 D13 1.71013 0.00007 -0.00301 -0.01544 -0.01845 1.69168 D14 1.57154 0.00032 0.00169 -0.01242 -0.01071 1.56082 D15 1.81998 0.00003 0.00888 0.00700 0.01585 1.83584 D16 -2.32317 0.00064 0.01123 0.00785 0.01910 -2.30407 D17 0.66487 0.00010 0.00350 0.02650 0.03001 0.69488 D18 -2.44887 -0.00005 0.00238 0.02369 0.02611 -2.42277 D19 -2.47399 0.00026 0.00195 0.02953 0.03148 -2.44250 D20 0.69546 0.00012 0.00084 0.02672 0.02758 0.72303 D21 1.58054 0.00037 -0.00553 -0.01070 -0.01622 1.56431 D22 -3.13225 0.00043 0.00067 -0.00024 0.00046 -3.13180 D23 0.02419 -0.00059 -0.00339 -0.00361 -0.00698 0.01721 D24 -1.56396 0.00019 -0.00390 -0.01392 -0.01779 -1.58175 D25 0.00644 0.00025 0.00230 -0.00345 -0.00111 0.00533 D26 -3.12030 -0.00077 -0.00176 -0.00682 -0.00855 -3.12885 D27 0.91985 -0.00003 0.00059 -0.01147 -0.01090 0.90896 D28 -0.00874 -0.00005 -0.00218 0.00409 0.00194 -0.00680 D29 3.12798 -0.00013 -0.00216 0.00309 0.00092 3.12890 D30 -2.19219 -0.00016 -0.00055 -0.01443 -0.01499 -2.20718 D31 -3.12078 -0.00019 -0.00333 0.00114 -0.00215 -3.12293 D32 0.01594 -0.00027 -0.00331 0.00014 -0.00318 0.01276 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.053523 0.001800 NO RMS Displacement 0.014137 0.001200 NO Predicted change in Energy=-5.913956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538152 -0.679374 -0.490088 2 1 0 -1.791345 -1.300505 -0.967582 3 1 0 -3.436778 -1.222729 -0.226577 4 6 0 -2.368506 0.616179 -0.257662 5 1 0 -3.113505 1.241109 0.218880 6 1 0 -1.468835 1.159880 -0.525081 7 6 0 1.596520 0.728172 -0.268597 8 1 0 2.000441 1.094487 -1.217060 9 6 0 1.796970 -0.707035 -0.036118 10 1 0 2.771702 -1.090870 -0.350887 11 6 0 0.871675 -1.510193 0.489307 12 1 0 -0.107211 -1.161399 0.793988 13 6 0 0.982901 1.553015 0.581934 14 1 0 0.575695 1.239304 1.534131 15 1 0 0.839189 2.604073 0.379523 16 1 0 1.014408 -2.567676 0.650074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082370 0.000000 3 H 1.082682 1.806263 0.000000 4 C 1.327124 2.123859 2.126911 0.000000 5 H 2.126480 3.100903 2.524566 1.082891 0.000000 6 H 2.127796 2.520577 3.104630 1.084680 1.806935 7 C 4.373301 4.010204 5.398321 3.966622 4.762885 8 H 4.926855 4.491755 5.992820 4.498547 5.313743 9 C 4.358915 3.754442 5.262541 4.376204 5.288956 10 H 5.327594 4.609300 6.211124 5.417051 6.355975 11 C 3.643679 3.042724 4.376973 3.946922 4.850201 12 H 2.791178 2.441062 3.483006 3.062548 3.891091 13 C 4.304719 4.270833 5.281288 3.579736 4.124274 14 H 4.180291 4.279261 5.026096 3.502446 3.916642 15 H 4.789956 4.896951 5.770239 3.827144 4.184169 16 H 4.181668 3.477756 4.731856 4.733394 5.633155 6 7 8 9 10 6 H 0.000000 7 C 3.106213 0.000000 8 H 3.538219 1.094039 0.000000 9 C 3.793407 1.467666 2.163678 0.000000 10 H 4.803995 2.167196 2.474041 1.093851 0.000000 11 C 3.692731 2.471861 3.312123 1.333156 2.119401 12 H 2.997048 2.757221 3.684499 2.126365 3.099009 13 C 2.718648 1.334278 2.117077 2.480428 3.325672 14 H 2.902889 2.133815 3.101600 2.783061 3.715569 15 H 2.868968 2.124292 2.485244 3.471821 4.233286 16 H 4.630568 3.470651 4.227278 2.131958 2.504188 11 12 13 14 15 11 C 0.000000 12 H 1.082916 0.000000 13 C 3.066626 2.932807 0.000000 14 H 2.956180 2.603372 1.082086 0.000000 15 H 4.115859 3.904643 1.079975 1.806970 0.000000 16 H 1.079114 1.804538 4.121375 3.932826 5.181784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.580874 -0.606913 -0.223309 2 1 0 -1.906054 -1.261740 -0.759355 3 1 0 -3.463851 -1.115163 0.143070 4 6 0 -2.349129 0.686932 -0.040231 5 1 0 -3.022133 1.345476 0.494594 6 1 0 -1.465503 1.195414 -0.410612 7 6 0 1.595502 0.669428 -0.456972 8 1 0 1.911105 1.002795 -1.450039 9 6 0 1.775106 -0.766460 -0.211999 10 1 0 2.700400 -1.188246 -0.615034 11 6 0 0.884553 -1.528063 0.423755 12 1 0 -0.046968 -1.141365 0.818014 13 6 0 1.097478 1.531152 0.431680 14 1 0 0.780586 1.250533 1.427543 15 1 0 0.965723 2.581947 0.219981 16 1 0 1.010878 -2.586103 0.594291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2738584 1.7206222 1.3208768 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3072518597 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.001131 0.000167 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.708171090998E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 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 -0.000527289 -0.000273934 -0.000126856 2 1 -0.000095189 -0.000086653 -0.000149497 3 1 0.000590651 0.000389109 -0.000047527 4 6 -0.000231709 0.001061125 0.000298391 5 1 0.000448562 -0.000489790 -0.000343723 6 1 -0.000434628 -0.000752745 0.000257494 7 6 -0.000344536 0.002219960 -0.000294980 8 1 0.000250872 -0.000175928 -0.000176127 9 6 0.000833876 -0.001914712 -0.000221402 10 1 0.000161221 0.000397046 0.000299826 11 6 -0.001187198 0.000017076 0.000705096 12 1 -0.000238369 -0.000200850 0.000412961 13 6 -0.000808843 -0.000488934 -0.000616451 14 1 0.000482460 0.000014581 -0.000412440 15 1 0.000532447 0.000384194 0.000700470 16 1 0.000567672 -0.000099545 -0.000285233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219960 RMS 0.000623991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734895 RMS 0.000370014 Search for a local minimum. Step number 38 out of a maximum of 86 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 33 35 34 36 37 38 DE= -6.00D-05 DEPred=-5.91D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.4142D-01 3.4441D-01 Trust test= 1.02D+00 RLast= 1.15D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 ITU= 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00064 0.00107 0.00616 0.00891 Eigenvalues --- 0.01282 0.01660 0.01742 0.02079 0.02291 Eigenvalues --- 0.02492 0.02687 0.02896 0.03241 0.03809 Eigenvalues --- 0.05190 0.07903 0.08944 0.10978 0.13833 Eigenvalues --- 0.14279 0.14678 0.15383 0.15763 0.16072 Eigenvalues --- 0.16173 0.16348 0.19035 0.28023 0.32981 Eigenvalues --- 0.34299 0.34605 0.34981 0.35467 0.35868 Eigenvalues --- 0.35891 0.36224 0.37219 0.38611 0.63130 Eigenvalues --- 0.77012 0.87817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 RFO step: Lambda=-2.86810837D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.34082 -2.32895 -0.01188 Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01936222 RMS(Int)= 0.00016223 Iteration 2 RMS(Cart)= 0.00018788 RMS(Int)= 0.00007794 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04538 0.00006 0.00123 -0.00092 0.00034 2.04572 R2 2.04597 -0.00070 -0.00211 0.00039 -0.00172 2.04426 R3 2.50790 0.00013 -0.00074 0.00057 -0.00013 2.50777 R4 5.74991 0.00006 0.07615 0.00607 0.08211 5.83202 R5 4.61294 0.00014 0.04023 0.02111 0.06151 4.67444 R6 2.04637 -0.00074 -0.00214 0.00020 -0.00194 2.04443 R7 2.04975 -0.00045 -0.00085 -0.00071 -0.00156 2.04819 R8 5.13750 0.00020 0.02197 0.01380 0.03585 5.17335 R9 5.48567 -0.00007 0.08755 -0.00401 0.08340 5.56906 R10 2.06743 0.00019 0.00059 -0.00034 0.00025 2.06768 R11 2.77349 0.00173 0.00326 0.00083 0.00404 2.77752 R12 2.52142 -0.00037 -0.00078 0.00009 -0.00071 2.52071 R13 2.06708 -0.00008 -0.00050 0.00013 -0.00036 2.06672 R14 2.51930 0.00094 -0.00019 0.00065 0.00044 2.51974 R15 2.04641 0.00026 0.00151 -0.00149 0.00011 2.04653 R16 2.03923 0.00013 -0.00026 0.00082 0.00056 2.03979 R17 2.04485 -0.00045 -0.00109 -0.00016 -0.00118 2.04366 R18 2.04086 0.00017 0.00019 -0.00011 0.00007 2.04093 A1 1.97366 0.00000 0.00003 -0.00002 -0.00001 1.97365 A2 2.15229 0.00016 0.00010 0.00008 0.00022 2.15251 A3 2.15723 -0.00015 -0.00013 -0.00005 -0.00020 2.15703 A4 2.01772 -0.00021 -0.01107 0.00157 -0.00939 2.00833 A5 1.69609 -0.00021 -0.00187 0.00120 -0.00059 1.69550 A6 2.15615 -0.00012 0.00114 -0.00059 0.00054 2.15669 A7 2.15577 0.00006 -0.00232 0.00030 -0.00200 2.15377 A8 1.97127 0.00006 0.00118 0.00028 0.00145 1.97272 A9 2.37474 0.00035 0.00685 -0.00392 0.00269 2.37743 A10 2.00755 0.00039 0.01028 -0.00414 0.00619 2.01375 A11 1.99799 0.00002 -0.00055 -0.00035 -0.00085 1.99715 A12 2.11230 0.00060 0.00595 -0.00067 0.00533 2.11763 A13 2.17288 -0.00063 -0.00541 0.00100 -0.00450 2.16838 A14 2.00343 -0.00041 -0.00166 -0.00222 -0.00377 1.99966 A15 2.16128 0.00015 -0.00181 0.00401 0.00197 2.16325 A16 2.11822 0.00025 0.00360 -0.00176 0.00194 2.12016 A17 1.95759 -0.00025 -0.00047 -0.00353 -0.00409 1.95350 A18 1.82826 0.00055 0.01589 -0.00090 0.01507 1.84333 A19 2.14627 0.00059 0.00419 0.00030 0.00449 2.15076 A20 2.16191 -0.00062 -0.00614 -0.00054 -0.00665 2.15526 A21 1.97499 0.00003 0.00194 0.00024 0.00216 1.97715 A22 1.63662 0.00008 -0.02415 0.00235 -0.02190 1.61473 A23 1.51518 0.00057 0.00078 0.00650 0.00749 1.52267 A24 2.15888 -0.00037 -0.00437 0.00004 -0.00434 2.15454 A25 2.14524 0.00040 0.00453 0.00039 0.00488 2.15012 A26 1.97904 -0.00003 -0.00007 -0.00042 -0.00053 1.97851 D1 -2.08200 0.00003 -0.01061 0.00296 -0.00760 -2.08961 D2 -1.99611 0.00030 -0.00697 0.00436 -0.00265 -1.99876 D3 1.06387 -0.00010 -0.01201 0.00220 -0.00975 1.05413 D4 1.14977 0.00017 -0.00837 0.00360 -0.00479 1.14498 D5 3.14055 0.00015 -0.00009 0.00025 0.00015 3.14070 D6 -0.00123 0.00023 0.00030 0.00076 0.00103 -0.00020 D7 0.00369 0.00002 -0.00164 -0.00060 -0.00222 0.00147 D8 -3.13809 0.00010 -0.00124 -0.00009 -0.00134 -3.13943 D9 -1.74408 -0.00022 0.01185 0.00034 0.01230 -1.73179 D10 2.15071 0.00035 0.00671 0.00475 0.01145 2.16216 D11 -1.44974 -0.00003 -0.02896 0.00146 -0.02753 -1.47726 D12 -1.58060 0.00012 -0.01693 0.00202 -0.01484 -1.59544 D13 1.69168 0.00004 -0.02860 0.00192 -0.02673 1.66496 D14 1.56082 0.00020 -0.01658 0.00248 -0.01404 1.54678 D15 1.83584 0.00001 0.02462 0.00044 0.02502 1.86086 D16 -2.30407 0.00043 0.02967 0.00105 0.03073 -2.27334 D17 0.69488 0.00008 0.04651 -0.01421 0.03237 0.72726 D18 -2.42277 -0.00002 0.04045 -0.01581 0.02477 -2.39800 D19 -2.44250 0.00021 0.04877 -0.01184 0.03695 -2.40555 D20 0.72303 0.00010 0.04271 -0.01344 0.02935 0.75238 D21 1.56431 0.00034 -0.02517 0.00882 -0.01633 1.54799 D22 -3.13180 0.00031 0.00071 -0.00016 0.00065 -3.13114 D23 0.01721 -0.00041 -0.01083 -0.00047 -0.01124 0.00598 D24 -1.58175 0.00020 -0.02759 0.00631 -0.02122 -1.60297 D25 0.00533 0.00017 -0.00170 -0.00267 -0.00424 0.00109 D26 -3.12885 -0.00055 -0.01325 -0.00298 -0.01613 3.13821 D27 0.90896 -0.00003 -0.01687 0.00695 -0.00997 0.89898 D28 -0.00680 -0.00003 0.00299 -0.00067 0.00243 -0.00437 D29 3.12890 -0.00009 0.00141 0.00092 0.00229 3.13119 D30 -2.20718 -0.00013 -0.02322 0.00524 -0.01801 -2.22519 D31 -3.12293 -0.00013 -0.00336 -0.00238 -0.00561 -3.12854 D32 0.01276 -0.00019 -0.00495 -0.00079 -0.00574 0.00702 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.067274 0.001800 NO RMS Displacement 0.019391 0.001200 NO Predicted change in Energy=-6.149542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558740 -0.678172 -0.500019 2 1 0 -1.820248 -1.306659 -0.981214 3 1 0 -3.461048 -1.212029 -0.233426 4 6 0 -2.374119 0.614793 -0.265019 5 1 0 -3.109672 1.246600 0.214784 6 1 0 -1.469485 1.147133 -0.535199 7 6 0 1.588667 0.730345 -0.273281 8 1 0 1.971260 1.088967 -1.233605 9 6 0 1.800693 -0.703908 -0.031861 10 1 0 2.783217 -1.075875 -0.335797 11 6 0 0.882005 -1.514047 0.495025 12 1 0 -0.103168 -1.178722 0.794740 13 6 0 0.993205 1.556452 0.588270 14 1 0 0.611295 1.241004 1.549620 15 1 0 0.848852 2.609105 0.394584 16 1 0 1.042456 -2.568548 0.660582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082551 0.000000 3 H 1.081773 1.805649 0.000000 4 C 1.327053 2.124074 2.125957 0.000000 5 H 2.125845 3.100348 2.523730 1.081864 0.000000 6 H 2.125901 2.518543 3.102101 1.083856 1.806261 7 C 4.385922 4.033764 5.410547 3.964478 4.751748 8 H 4.917503 4.492021 5.983720 4.477200 5.285693 9 C 4.384574 3.791542 5.290060 4.384335 5.289329 10 H 5.359258 4.654215 6.246588 5.427843 6.357922 11 C 3.677978 3.086172 4.414064 3.963833 4.861398 12 H 2.820777 2.473610 3.511921 3.081721 3.906098 13 C 4.335231 4.310012 5.308487 3.599124 4.131476 14 H 4.234782 4.336832 5.077461 3.549331 3.953152 15 H 4.818526 4.934585 5.794023 3.847063 4.190305 16 H 4.229554 3.533119 4.787582 4.760607 5.656346 6 7 8 9 10 6 H 0.000000 7 C 3.097516 0.000000 8 H 3.511393 1.094171 0.000000 9 C 3.791275 1.469803 2.165106 0.000000 10 H 4.802812 2.166400 2.480298 1.093659 0.000000 11 C 3.697668 2.475269 3.309127 1.333387 2.120582 12 H 3.007518 2.765414 3.682371 2.129180 3.101598 13 C 2.737621 1.333903 2.119991 2.479078 3.314692 14 H 2.947020 2.130492 3.101445 2.774605 3.693233 15 H 2.894226 2.126761 2.494318 3.473315 4.225435 16 H 4.641770 3.471763 4.222326 2.128680 2.500218 11 12 13 14 15 11 C 0.000000 12 H 1.082977 0.000000 13 C 3.073926 2.953953 0.000000 14 H 2.962391 2.633511 1.081460 0.000000 15 H 4.124508 3.926080 1.080014 1.806167 0.000000 16 H 1.079410 1.806120 4.125927 3.935603 5.188094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.602647 -0.603526 -0.220276 2 1 0 -1.939468 -1.265608 -0.762270 3 1 0 -3.487536 -1.101692 0.152598 4 6 0 -2.354035 0.686955 -0.036101 5 1 0 -3.014337 1.352229 0.504121 6 1 0 -1.467263 1.183457 -0.412753 7 6 0 1.586984 0.670331 -0.466429 8 1 0 1.876027 0.997029 -1.469889 9 6 0 1.778945 -0.765151 -0.215703 10 1 0 2.711488 -1.175536 -0.613243 11 6 0 0.896939 -1.533719 0.424055 12 1 0 -0.039822 -1.159943 0.818528 13 6 0 1.112603 1.532617 0.433973 14 1 0 0.825687 1.249059 1.437383 15 1 0 0.981150 2.585472 0.232364 16 1 0 1.041338 -2.589510 0.596041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2576309 1.7048071 1.3116658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1359567557 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000320 -0.001652 0.000312 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.707539244147E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0034 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 -0.000165991 -0.000439572 -0.000074649 2 1 -0.000149626 0.000006121 -0.000114235 3 1 0.000184433 0.000125404 -0.000012212 4 6 -0.000054188 0.000697421 0.000031239 5 1 0.000134172 -0.000192839 -0.000099911 6 1 -0.000059078 -0.000357427 0.000235401 7 6 -0.000139959 0.000850099 -0.000313983 8 1 0.000061509 -0.000108119 0.000108830 9 6 0.000187312 -0.000591707 0.000009387 10 1 0.000050123 0.000169628 0.000097274 11 6 -0.000449268 0.000161136 0.000249687 12 1 0.000047906 -0.000094159 0.000153821 13 6 -0.000137075 -0.000212721 -0.000394456 14 1 0.000051506 0.000041961 -0.000026352 15 1 0.000251866 0.000097557 0.000256733 16 1 0.000186358 -0.000152784 -0.000106574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850099 RMS 0.000254381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523759 RMS 0.000138001 Search for a local minimum. Step number 39 out of a maximum of 86 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 35 34 36 37 38 39 DE= -6.32D-05 DEPred=-6.15D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.3784D-01 5.1385D-01 Trust test= 1.03D+00 RLast= 1.71D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 ITU= -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00067 0.00114 0.00605 0.00899 Eigenvalues --- 0.01304 0.01636 0.01749 0.02099 0.02301 Eigenvalues --- 0.02488 0.02679 0.02889 0.03240 0.03836 Eigenvalues --- 0.05179 0.07717 0.09214 0.10979 0.13854 Eigenvalues --- 0.14195 0.14778 0.15362 0.15808 0.16096 Eigenvalues --- 0.16187 0.16339 0.18866 0.27962 0.32970 Eigenvalues --- 0.34314 0.34586 0.34972 0.35544 0.35866 Eigenvalues --- 0.35902 0.36180 0.37065 0.39771 0.63111 Eigenvalues --- 0.77512 0.87895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 RFO step: Lambda=-4.25751522D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65564 -0.52348 -0.43096 0.29880 Iteration 1 RMS(Cart)= 0.01842670 RMS(Int)= 0.00013236 Iteration 2 RMS(Cart)= 0.00014606 RMS(Int)= 0.00006290 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04572 -0.00007 0.00008 -0.00057 -0.00046 2.04526 R2 2.04426 -0.00022 -0.00077 0.00006 -0.00071 2.04354 R3 2.50777 0.00034 0.00027 0.00005 0.00035 2.50812 R4 5.83202 0.00001 0.05326 0.02680 0.07991 5.91193 R5 4.67444 0.00011 0.03578 0.00992 0.04587 4.72031 R6 2.04443 -0.00025 -0.00094 0.00006 -0.00087 2.04355 R7 2.04819 -0.00013 -0.00097 -0.00006 -0.00103 2.04717 R8 5.17335 0.00008 0.02028 0.01420 0.03455 5.20791 R9 5.56906 -0.00006 0.05321 0.01270 0.06581 5.63487 R10 2.06768 -0.00011 0.00015 -0.00057 -0.00042 2.06726 R11 2.77752 0.00052 0.00218 -0.00035 0.00179 2.77931 R12 2.52071 -0.00025 -0.00062 -0.00017 -0.00080 2.51992 R13 2.06672 -0.00004 -0.00010 0.00000 -0.00010 2.06662 R14 2.51974 0.00030 0.00042 -0.00053 -0.00013 2.51961 R15 2.04653 -0.00001 0.00000 -0.00033 -0.00024 2.04629 R16 2.03979 0.00016 0.00044 0.00031 0.00075 2.04053 R17 2.04366 0.00000 -0.00076 0.00058 -0.00014 2.04352 R18 2.04093 0.00002 0.00002 -0.00009 -0.00007 2.04086 A1 1.97365 0.00003 -0.00002 0.00003 -0.00003 1.97362 A2 2.15251 0.00001 0.00006 0.00030 0.00042 2.15293 A3 2.15703 -0.00003 -0.00003 -0.00032 -0.00039 2.15664 A4 2.00833 -0.00010 -0.00705 -0.00200 -0.00896 1.99937 A5 1.69550 -0.00009 -0.00097 0.00134 0.00045 1.69594 A6 2.15669 -0.00007 0.00031 -0.00072 -0.00044 2.15625 A7 2.15377 0.00002 -0.00117 0.00077 -0.00034 2.15343 A8 1.97272 0.00005 0.00086 -0.00005 0.00079 1.97351 A9 2.37743 0.00020 0.00269 0.00533 0.00789 2.38532 A10 2.01375 0.00019 0.00497 0.00621 0.01117 2.02492 A11 1.99715 0.00003 -0.00047 0.00005 -0.00039 1.99676 A12 2.11763 0.00022 0.00311 0.00046 0.00359 2.12122 A13 2.16838 -0.00025 -0.00266 -0.00052 -0.00325 2.16513 A14 1.99966 -0.00022 -0.00247 -0.00044 -0.00283 1.99683 A15 2.16325 0.00016 0.00142 0.00009 0.00134 2.16459 A16 2.12016 0.00006 0.00114 0.00033 0.00154 2.12170 A17 1.95350 -0.00009 -0.00273 0.00573 0.00291 1.95642 A18 1.84333 0.00016 0.01131 0.00070 0.01206 1.85539 A19 2.15076 0.00021 0.00267 -0.00012 0.00257 2.15334 A20 2.15526 -0.00020 -0.00412 -0.00025 -0.00438 2.15087 A21 1.97715 0.00000 0.00144 0.00037 0.00181 1.97896 A22 1.61473 -0.00001 -0.01550 0.00011 -0.01541 1.59931 A23 1.52267 0.00029 0.00511 -0.00131 0.00391 1.52659 A24 2.15454 -0.00004 -0.00267 0.00098 -0.00170 2.15284 A25 2.15012 0.00010 0.00284 -0.00072 0.00210 2.15223 A26 1.97851 -0.00006 -0.00016 -0.00025 -0.00044 1.97808 D1 -2.08961 -0.00002 -0.00506 -0.00562 -0.01064 -2.10025 D2 -1.99876 0.00007 -0.00199 -0.00644 -0.00848 -2.00723 D3 1.05413 -0.00005 -0.00681 -0.00557 -0.01233 1.04179 D4 1.14498 0.00004 -0.00375 -0.00640 -0.01017 1.13481 D5 3.14070 0.00002 0.00054 0.00046 0.00098 -3.14150 D6 -0.00020 0.00003 0.00100 0.00002 0.00098 0.00078 D7 0.00147 -0.00001 -0.00139 0.00051 -0.00089 0.00059 D8 -3.13943 0.00000 -0.00094 0.00007 -0.00089 -3.14032 D9 -1.73179 -0.00008 0.00816 0.00528 0.01355 -1.71824 D10 2.16216 0.00013 0.00608 0.00020 0.00622 2.16838 D11 -1.47726 -0.00001 -0.01940 -0.00378 -0.02322 -1.50048 D12 -1.59544 0.00000 -0.01158 -0.00461 -0.01614 -1.61158 D13 1.66496 0.00000 -0.01899 -0.00417 -0.02322 1.64174 D14 1.54678 0.00000 -0.01117 -0.00501 -0.01614 1.53064 D15 1.86086 0.00000 0.01564 -0.00088 0.01475 1.87561 D16 -2.27334 0.00011 0.01905 -0.00164 0.01740 -2.25595 D17 0.72726 0.00003 0.02407 0.00954 0.03366 0.76092 D18 -2.39800 0.00001 0.01892 0.01057 0.02959 -2.36840 D19 -2.40555 0.00010 0.02776 0.00989 0.03766 -2.36789 D20 0.75238 0.00008 0.02261 0.01092 0.03360 0.78597 D21 1.54799 0.00020 -0.01107 -0.00010 -0.01113 1.53686 D22 -3.13114 0.00011 0.00027 -0.00042 -0.00008 -3.13123 D23 0.00598 -0.00014 -0.00719 0.00141 -0.00575 0.00023 D24 -1.60297 0.00012 -0.01501 -0.00048 -0.01543 -1.61840 D25 0.00109 0.00003 -0.00367 -0.00080 -0.00438 -0.00330 D26 3.13821 -0.00022 -0.01114 0.00103 -0.01005 3.12816 D27 0.89898 0.00001 -0.00817 -0.00903 -0.01726 0.88172 D28 -0.00437 -0.00001 0.00255 -0.00196 0.00071 -0.00365 D29 3.13119 -0.00005 0.00232 -0.00159 0.00069 3.13187 D30 -2.22519 -0.00002 -0.01361 -0.00792 -0.02157 -2.24675 D31 -3.12854 -0.00003 -0.00289 -0.00085 -0.00360 -3.13213 D32 0.00702 -0.00008 -0.00312 -0.00048 -0.00362 0.00340 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.060244 0.001800 NO RMS Displacement 0.018450 0.001200 NO Predicted change in Energy=-1.327711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580907 -0.677975 -0.509403 2 1 0 -1.850779 -1.311971 -0.995560 3 1 0 -3.487736 -1.203223 -0.242579 4 6 0 -2.381518 0.611654 -0.267206 5 1 0 -3.108759 1.247890 0.218336 6 1 0 -1.472234 1.135159 -0.536859 7 6 0 1.585832 0.731473 -0.276044 8 1 0 1.950511 1.081699 -1.246135 9 6 0 1.807840 -0.700453 -0.024246 10 1 0 2.799212 -1.061537 -0.311951 11 6 0 0.891460 -1.517250 0.496166 12 1 0 -0.101110 -1.193238 0.783197 13 6 0 1.005588 1.561067 0.591864 14 1 0 0.643175 1.248600 1.561614 15 1 0 0.859300 2.613622 0.399301 16 1 0 1.065293 -2.569077 0.667689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082306 0.000000 3 H 1.081397 1.805113 0.000000 4 C 1.327237 2.124268 2.125583 0.000000 5 H 2.125368 3.099830 2.522701 1.081401 0.000000 6 H 2.125410 2.518363 3.101110 1.083314 1.805891 7 C 4.404852 4.062470 5.430034 3.969169 4.748714 8 H 4.916602 4.499139 5.983521 4.466063 5.269583 9 C 4.415539 3.834436 5.323868 4.396746 5.294132 10 H 5.397388 4.706640 6.288927 5.444404 6.365437 11 C 3.711184 3.128460 4.452159 3.978361 4.870826 12 H 2.843537 2.497882 3.538580 3.092125 3.914604 13 C 4.369102 4.351218 5.341120 3.621032 4.143122 14 H 4.288998 4.394937 5.131372 3.591525 3.985148 15 H 4.847203 4.969954 5.820399 3.867171 4.200413 16 H 4.272773 3.584716 4.839857 4.782424 5.673964 6 7 8 9 10 6 H 0.000000 7 C 3.095602 0.000000 8 H 3.495870 1.093949 0.000000 9 C 3.793564 1.470748 2.165510 0.000000 10 H 4.808462 2.165287 2.487259 1.093607 0.000000 11 C 3.699928 2.476937 3.303292 1.333319 2.121378 12 H 3.007318 2.769888 3.674599 2.130468 3.102993 13 C 2.755905 1.333482 2.121535 2.477432 3.303335 14 H 2.981847 2.129087 3.101683 2.769512 3.673619 15 H 2.915184 2.127540 2.498997 3.473069 4.216152 16 H 4.648800 3.472063 4.215981 2.126477 2.497768 11 12 13 14 15 11 C 0.000000 12 H 1.082851 0.000000 13 C 3.081919 2.974489 0.000000 14 H 2.974349 2.668794 1.081385 0.000000 15 H 4.132133 3.944863 1.079978 1.805815 0.000000 16 H 1.079804 1.807422 4.131272 3.943595 5.193730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.627082 -0.598403 -0.218654 2 1 0 -1.975857 -1.267095 -0.766506 3 1 0 -3.515872 -1.086130 0.157636 4 6 0 -2.360201 0.687950 -0.029897 5 1 0 -3.008553 1.358767 0.516977 6 1 0 -1.469340 1.173794 -0.409226 7 6 0 1.584011 0.668200 -0.473860 8 1 0 1.851324 0.986232 -1.485850 9 6 0 1.785295 -0.765401 -0.214293 10 1 0 2.726758 -1.166667 -0.599793 11 6 0 0.905294 -1.539111 0.421873 12 1 0 -0.038647 -1.174858 0.807701 13 6 0 1.129973 1.534588 0.432448 14 1 0 0.866109 1.254198 1.442969 15 1 0 0.997986 2.587634 0.232379 16 1 0 1.062359 -2.592811 0.598013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2483304 1.6865037 1.3004501 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9583064219 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000081 -0.001332 0.000808 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.707385308708E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0034 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 -0.000002974 -0.000197647 0.000098460 2 1 -0.000084472 -0.000007311 -0.000179607 3 1 0.000002169 0.000018169 -0.000011219 4 6 -0.000088403 0.000219218 -0.000089644 5 1 -0.000004557 -0.000017921 -0.000003288 6 1 0.000174040 -0.000179571 0.000204216 7 6 0.000036550 0.000129347 -0.000222590 8 1 -0.000005993 -0.000016316 0.000126352 9 6 -0.000008629 -0.000009347 0.000017308 10 1 -0.000008561 -0.000001380 -0.000014771 11 6 -0.000034412 0.000037291 0.000052585 12 1 0.000138478 -0.000030271 0.000030019 13 6 0.000009970 0.000093201 -0.000121951 14 1 -0.000089474 0.000056384 0.000055536 15 1 0.000060714 0.000007598 0.000048342 16 1 -0.000094447 -0.000101442 0.000010252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222590 RMS 0.000094810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153311 RMS 0.000058887 Search for a local minimum. Step number 40 out of a maximum of 86 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 35 36 37 38 39 40 DE= -1.54D-05 DEPred=-1.33D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0000D-01 4.5909D-01 Trust test= 1.16D+00 RLast= 1.53D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 ITU= 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00073 0.00128 0.00567 0.00904 Eigenvalues --- 0.01306 0.01615 0.01762 0.02129 0.02302 Eigenvalues --- 0.02488 0.02656 0.02893 0.03232 0.03883 Eigenvalues --- 0.05182 0.07422 0.09729 0.10969 0.13867 Eigenvalues --- 0.14121 0.14982 0.15351 0.15946 0.16146 Eigenvalues --- 0.16304 0.16354 0.18652 0.27707 0.32943 Eigenvalues --- 0.34319 0.34553 0.34972 0.35567 0.35868 Eigenvalues --- 0.35893 0.36166 0.37007 0.40451 0.63278 Eigenvalues --- 0.77926 0.87114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-7.47268036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05583 0.20337 -0.55949 0.25090 0.04940 Iteration 1 RMS(Cart)= 0.00398002 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04526 0.00000 -0.00022 0.00014 -0.00008 2.04518 R2 2.04354 -0.00001 0.00001 -0.00034 -0.00033 2.04321 R3 2.50812 0.00015 0.00020 -0.00006 0.00013 2.50824 R4 5.91193 -0.00002 0.00985 0.00343 0.01328 5.92522 R5 4.72031 0.00008 0.00943 0.00025 0.00965 4.72997 R6 2.04355 -0.00001 -0.00005 -0.00028 -0.00033 2.04322 R7 2.04717 0.00006 -0.00028 0.00024 -0.00004 2.04712 R8 5.20791 0.00001 0.00615 -0.00557 0.00056 5.20847 R9 5.63487 -0.00006 0.00688 -0.00039 0.00652 5.64140 R10 2.06726 -0.00012 -0.00008 -0.00025 -0.00033 2.06693 R11 2.77931 0.00014 0.00039 0.00046 0.00087 2.78018 R12 2.51992 0.00005 -0.00009 0.00007 -0.00002 2.51990 R13 2.06662 0.00000 0.00003 -0.00002 0.00001 2.06663 R14 2.51961 0.00012 0.00017 0.00001 0.00019 2.51980 R15 2.04629 -0.00009 -0.00031 -0.00013 -0.00045 2.04584 R16 2.04053 0.00009 0.00025 0.00004 0.00030 2.04083 R17 2.04352 0.00010 -0.00009 0.00027 0.00017 2.04369 R18 2.04086 -0.00001 -0.00003 0.00000 -0.00003 2.04083 A1 1.97362 0.00002 -0.00001 0.00048 0.00047 1.97409 A2 2.15293 -0.00002 0.00005 -0.00063 -0.00060 2.15233 A3 2.15664 0.00000 -0.00003 0.00015 0.00012 2.15676 A4 1.99937 -0.00003 -0.00078 -0.00241 -0.00320 1.99617 A5 1.69594 -0.00002 0.00017 -0.00188 -0.00174 1.69421 A6 2.15625 -0.00002 -0.00013 0.00013 0.00001 2.15626 A7 2.15343 0.00001 -0.00003 -0.00047 -0.00051 2.15292 A8 1.97351 0.00001 0.00016 0.00034 0.00050 1.97401 A9 2.38532 0.00014 -0.00014 0.00302 0.00291 2.38823 A10 2.02492 0.00012 0.00024 0.00279 0.00299 2.02791 A11 1.99676 0.00001 -0.00011 -0.00022 -0.00035 1.99641 A12 2.12122 -0.00002 0.00028 0.00017 0.00044 2.12166 A13 2.16513 0.00001 -0.00018 0.00006 -0.00010 2.16503 A14 1.99683 -0.00004 -0.00079 -0.00034 -0.00115 1.99567 A15 2.16459 0.00008 0.00098 0.00017 0.00120 2.16579 A16 2.12170 -0.00004 -0.00018 0.00016 -0.00004 2.12166 A17 1.95642 -0.00002 -0.00081 0.00023 -0.00057 1.95585 A18 1.85539 -0.00007 0.00151 0.00116 0.00267 1.85806 A19 2.15334 -0.00002 0.00039 -0.00023 0.00018 2.15351 A20 2.15087 0.00008 -0.00066 0.00047 -0.00019 2.15068 A21 1.97896 -0.00006 0.00026 -0.00024 0.00002 1.97898 A22 1.59931 -0.00007 -0.00171 -0.00306 -0.00474 1.59458 A23 1.52659 0.00013 0.00203 0.00048 0.00247 1.52906 A24 2.15284 0.00006 -0.00029 0.00039 0.00010 2.15294 A25 2.15223 0.00000 0.00038 -0.00001 0.00039 2.15262 A26 1.97808 -0.00005 -0.00012 -0.00038 -0.00050 1.97758 D1 -2.10025 -0.00004 -0.00037 -0.00197 -0.00235 -2.10260 D2 -2.00723 -0.00005 0.00025 -0.00224 -0.00200 -2.00924 D3 1.04179 0.00000 -0.00079 -0.00172 -0.00252 1.03927 D4 1.13481 0.00000 -0.00017 -0.00199 -0.00218 1.13263 D5 -3.14150 -0.00007 0.00018 -0.00009 0.00009 -3.14141 D6 0.00078 -0.00008 0.00031 0.00008 0.00039 0.00116 D7 0.00059 -0.00003 -0.00028 0.00018 -0.00010 0.00049 D8 -3.14032 -0.00003 -0.00015 0.00036 0.00020 -3.14012 D9 -1.71824 0.00000 0.00150 0.00020 0.00167 -1.71656 D10 2.16838 -0.00003 0.00169 -0.00171 -0.00001 2.16836 D11 -1.50048 -0.00003 -0.00264 -0.00626 -0.00889 -1.50937 D12 -1.61158 -0.00007 -0.00153 -0.00564 -0.00717 -1.61875 D13 1.64174 -0.00004 -0.00252 -0.00611 -0.00863 1.63311 D14 1.53064 -0.00007 -0.00141 -0.00548 -0.00691 1.52373 D15 1.87561 -0.00001 0.00208 0.00242 0.00453 1.88014 D16 -2.25595 -0.00001 0.00260 0.00251 0.00509 -2.25086 D17 0.76092 0.00000 0.00107 0.00609 0.00715 0.76807 D18 -2.36840 0.00002 0.00011 0.00642 0.00651 -2.36190 D19 -2.36789 0.00001 0.00212 0.00582 0.00794 -2.35995 D20 0.78597 0.00003 0.00116 0.00615 0.00730 0.79328 D21 1.53686 0.00010 0.00031 -0.00147 -0.00115 1.53571 D22 -3.13123 0.00000 -0.00001 -0.00048 -0.00051 -3.13173 D23 0.00023 -0.00001 -0.00096 -0.00003 -0.00100 -0.00077 D24 -1.61840 0.00010 -0.00081 -0.00119 -0.00201 -1.62040 D25 -0.00330 0.00000 -0.00113 -0.00020 -0.00136 -0.00465 D26 3.12816 -0.00001 -0.00208 0.00025 -0.00185 3.12631 D27 0.88172 0.00003 -0.00031 -0.00265 -0.00295 0.87877 D28 -0.00365 0.00000 0.00020 -0.00077 -0.00059 -0.00424 D29 3.13187 -0.00003 0.00047 -0.00004 0.00043 3.13231 D30 -2.24675 0.00004 -0.00134 -0.00230 -0.00363 -2.25039 D31 -3.13213 0.00001 -0.00083 -0.00042 -0.00127 -3.13340 D32 0.00340 -0.00001 -0.00056 0.00031 -0.00025 0.00315 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011137 0.001800 NO RMS Displacement 0.003984 0.001200 NO Predicted change in Energy=-1.729687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584046 -0.678431 -0.511899 2 1 0 -1.855867 -1.312945 -1.000204 3 1 0 -3.492111 -1.201557 -0.245821 4 6 0 -2.380392 0.609983 -0.266443 5 1 0 -3.105145 1.247141 0.221215 6 1 0 -1.469567 1.130900 -0.535816 7 6 0 1.583859 0.732141 -0.276646 8 1 0 1.944617 1.080056 -1.248835 9 6 0 1.807266 -0.699668 -0.022743 10 1 0 2.800313 -1.058433 -0.307577 11 6 0 0.891744 -1.518419 0.496363 12 1 0 -0.101850 -1.196777 0.781619 13 6 0 1.007701 1.563462 0.592319 14 1 0 0.648840 1.252785 1.564065 15 1 0 0.861668 2.615959 0.399339 16 1 0 1.068139 -2.569757 0.669247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082264 0.000000 3 H 1.081221 1.805213 0.000000 4 C 1.327304 2.123956 2.125564 0.000000 5 H 2.125283 3.099452 2.522694 1.081225 0.000000 6 H 2.125163 2.517393 3.100828 1.083291 1.806025 7 C 4.406415 4.066648 5.431906 3.966146 4.743401 8 H 4.913669 4.497994 5.980786 4.460019 5.262040 9 C 4.418523 3.840583 5.327762 4.394435 5.289741 10 H 5.401617 4.714289 6.294354 5.442886 6.361582 11 C 3.715278 3.135490 4.457513 3.977291 4.868178 12 H 2.846607 2.502991 3.542531 3.091047 3.912361 13 C 4.375618 4.360031 5.347533 3.622950 4.141652 14 H 4.300090 4.408175 5.142660 3.597249 3.986939 15 H 4.853484 4.977952 5.826238 3.870162 4.200119 16 H 4.279098 3.593947 4.848216 4.783161 5.673248 6 7 8 9 10 6 H 0.000000 7 C 3.090241 0.000000 8 H 3.488214 1.093775 0.000000 9 C 3.788384 1.471209 2.165545 0.000000 10 H 4.803868 2.164919 2.488236 1.093611 0.000000 11 C 3.695954 2.478223 3.302473 1.333418 2.121447 12 H 3.004058 2.771690 3.673519 2.130455 3.102908 13 C 2.756203 1.333474 2.121637 2.477773 3.301152 14 H 2.985298 2.129213 3.101819 2.769834 3.670642 15 H 2.917973 2.127741 2.499651 3.473570 4.214170 16 H 4.646180 3.473214 4.215256 2.126592 2.497741 11 12 13 14 15 11 C 0.000000 12 H 1.082615 0.000000 13 C 3.085554 2.980916 0.000000 14 H 2.979692 2.678827 1.081477 0.000000 15 H 4.135626 3.951134 1.079962 1.805582 0.000000 16 H 1.079961 1.807367 4.134376 3.948207 5.196838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.631120 -0.595737 -0.218940 2 1 0 -1.983248 -1.265844 -0.768952 3 1 0 -3.521494 -1.080144 0.157390 4 6 0 -2.358007 0.689035 -0.027878 5 1 0 -3.002457 1.361646 0.521053 6 1 0 -1.465329 1.171069 -0.407733 7 6 0 1.582742 0.666823 -0.475452 8 1 0 1.845583 0.982069 -1.489295 9 6 0 1.784085 -0.766848 -0.213720 10 1 0 2.726872 -1.167036 -0.597110 11 6 0 0.904201 -1.541342 0.421863 12 1 0 -0.040343 -1.178217 0.806612 13 6 0 1.134571 1.535585 0.431493 14 1 0 0.874830 1.257467 1.443805 15 1 0 1.003935 2.588663 0.230804 16 1 0 1.062817 -2.594765 0.599227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2435538 1.6854874 1.2995373 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9374455208 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000270 0.000556 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.707358703740E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0034 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 0.000086671 -0.000079182 0.000111272 2 1 -0.000094977 -0.000059672 -0.000192421 3 1 -0.000054332 -0.000027007 0.000002458 4 6 -0.000074910 0.000092112 -0.000157396 5 1 -0.000041970 0.000041498 0.000033534 6 1 0.000183979 -0.000133873 0.000227263 7 6 -0.000031171 -0.000163123 -0.000021039 8 1 0.000012326 0.000013374 0.000069808 9 6 -0.000119096 0.000125000 0.000046533 10 1 -0.000012130 -0.000040575 -0.000039133 11 6 0.000209542 0.000193917 0.000004224 12 1 0.000036444 0.000010045 0.000015567 13 6 0.000028827 0.000021189 -0.000086044 14 1 -0.000063787 0.000036754 0.000011028 15 1 0.000043151 -0.000001549 -0.000002041 16 1 -0.000108567 -0.000028910 -0.000023615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227263 RMS 0.000092123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175548 RMS 0.000052361 Search for a local minimum. Step number 41 out of a maximum of 86 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 35 36 37 38 39 40 41 DE= -2.66D-06 DEPred=-1.73D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 6.7272D-01 9.2656D-02 Trust test= 1.54D+00 RLast= 3.09D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 ITU= -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00035 0.00071 0.00132 0.00408 0.00908 Eigenvalues --- 0.01103 0.01620 0.01773 0.02100 0.02299 Eigenvalues --- 0.02486 0.02710 0.02821 0.03228 0.04145 Eigenvalues --- 0.04546 0.06825 0.09257 0.10884 0.14008 Eigenvalues --- 0.14672 0.14878 0.15230 0.15880 0.16125 Eigenvalues --- 0.16205 0.16385 0.18967 0.28628 0.33077 Eigenvalues --- 0.34302 0.34548 0.34981 0.35518 0.35868 Eigenvalues --- 0.35899 0.36258 0.38455 0.42886 0.65808 Eigenvalues --- 0.81067 0.86290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.70774583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98785 -0.38689 -0.93878 0.32751 0.01031 Iteration 1 RMS(Cart)= 0.01070761 RMS(Int)= 0.00005795 Iteration 2 RMS(Cart)= 0.00005837 RMS(Int)= 0.00002885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04518 0.00001 -0.00048 -0.00010 -0.00058 2.04460 R2 2.04321 0.00006 -0.00016 0.00020 0.00004 2.04325 R3 2.50824 0.00008 0.00038 0.00009 0.00050 2.50874 R4 5.92522 0.00000 0.03290 0.00619 0.03905 5.96427 R5 4.72997 0.00005 0.01606 0.00262 0.01868 4.74865 R6 2.04322 0.00007 -0.00018 0.00025 0.00007 2.04329 R7 2.04712 0.00005 -0.00013 -0.00015 -0.00025 2.04687 R8 5.20847 -0.00001 0.00906 -0.00408 0.00499 5.21346 R9 5.64140 -0.00005 0.01724 -0.00758 0.00970 5.65109 R10 2.06693 -0.00005 -0.00067 0.00022 -0.00045 2.06648 R11 2.78018 -0.00018 0.00055 -0.00005 0.00049 2.78068 R12 2.51990 -0.00004 -0.00025 0.00010 -0.00016 2.51974 R13 2.06663 0.00001 0.00008 0.00027 0.00034 2.06697 R14 2.51980 -0.00014 -0.00004 -0.00010 -0.00016 2.51964 R15 2.04584 -0.00001 -0.00063 -0.00010 -0.00073 2.04512 R16 2.04083 0.00001 0.00055 0.00007 0.00062 2.04145 R17 2.04369 0.00005 0.00049 -0.00016 0.00031 2.04401 R18 2.04083 -0.00001 -0.00010 0.00014 0.00004 2.04087 A1 1.97409 0.00001 0.00045 0.00015 0.00056 1.97465 A2 2.15233 -0.00002 -0.00041 -0.00005 -0.00039 2.15195 A3 2.15676 0.00001 -0.00004 -0.00010 -0.00018 2.15659 A4 1.99617 -0.00006 -0.00530 -0.00209 -0.00740 1.98878 A5 1.69421 -0.00007 -0.00124 -0.00139 -0.00261 1.69159 A6 2.15626 0.00001 -0.00045 0.00000 -0.00050 2.15576 A7 2.15292 -0.00002 -0.00002 -0.00003 0.00005 2.15297 A8 1.97401 0.00001 0.00047 0.00003 0.00045 1.97445 A9 2.38823 0.00011 0.00667 0.00443 0.01117 2.39940 A10 2.02791 0.00010 0.00751 0.00377 0.01128 2.03919 A11 1.99641 0.00001 -0.00029 0.00028 -0.00002 1.99639 A12 2.12166 -0.00004 0.00075 -0.00023 0.00052 2.12218 A13 2.16503 0.00002 -0.00049 -0.00005 -0.00053 2.16451 A14 1.99567 0.00002 -0.00155 0.00032 -0.00123 1.99445 A15 2.16579 0.00002 0.00134 0.00002 0.00136 2.16715 A16 2.12166 -0.00004 0.00021 -0.00034 -0.00013 2.12153 A17 1.95585 0.00004 0.00257 0.00246 0.00498 1.96083 A18 1.85806 -0.00012 0.00469 -0.00078 0.00391 1.86197 A19 2.15351 -0.00001 0.00017 0.00029 0.00048 2.15399 A20 2.15068 0.00005 -0.00054 -0.00021 -0.00078 2.14990 A21 1.97898 -0.00004 0.00037 -0.00008 0.00031 1.97930 A22 1.59458 -0.00004 -0.00638 0.00037 -0.00598 1.58860 A23 1.52906 0.00007 0.00226 0.00184 0.00404 1.53310 A24 2.15294 0.00004 0.00057 0.00012 0.00070 2.15364 A25 2.15262 -0.00003 -0.00003 0.00011 0.00009 2.15271 A26 1.97758 -0.00002 -0.00058 -0.00023 -0.00079 1.97679 D1 -2.10260 -0.00005 -0.00608 -0.00390 -0.01000 -2.11260 D2 -2.00924 -0.00008 -0.00614 -0.00429 -0.01042 -2.01966 D3 1.03927 -0.00003 -0.00653 -0.00378 -0.01032 1.02895 D4 1.13263 -0.00005 -0.00659 -0.00417 -0.01075 1.12188 D5 -3.14141 -0.00006 0.00063 -0.00034 0.00028 -3.14114 D6 0.00116 -0.00010 0.00062 -0.00026 0.00035 0.00152 D7 0.00049 -0.00003 0.00013 -0.00021 -0.00008 0.00040 D8 -3.14012 -0.00007 0.00012 -0.00013 -0.00001 -3.14013 D9 -1.71656 -0.00004 0.00556 0.00124 0.00680 -1.70976 D10 2.16836 -0.00003 -0.00019 0.00008 -0.00017 2.16819 D11 -1.50937 -0.00001 -0.01324 -0.00469 -0.01795 -1.52733 D12 -1.61875 -0.00004 -0.01166 -0.00435 -0.01603 -1.63479 D13 1.63311 -0.00004 -0.01325 -0.00462 -0.01788 1.61523 D14 1.52373 -0.00007 -0.01167 -0.00428 -0.01596 1.50777 D15 1.88014 0.00000 0.00472 0.00181 0.00655 1.88668 D16 -2.25086 -0.00003 0.00491 0.00191 0.00684 -2.24402 D17 0.76807 -0.00001 0.01605 0.00170 0.01772 0.78579 D18 -2.36190 0.00001 0.01558 0.00177 0.01732 -2.34458 D19 -2.35995 0.00001 0.01767 0.00168 0.01933 -2.34062 D20 0.79328 0.00002 0.01721 0.00174 0.01892 0.81220 D21 1.53571 0.00007 -0.00214 0.00277 0.00063 1.53634 D22 -3.13173 0.00000 -0.00077 0.00065 -0.00015 -3.13188 D23 -0.00077 0.00001 -0.00057 0.00032 -0.00027 -0.00104 D24 -1.62040 0.00005 -0.00390 0.00280 -0.00110 -1.62150 D25 -0.00465 -0.00001 -0.00253 0.00068 -0.00187 -0.00653 D26 3.12631 -0.00001 -0.00233 0.00035 -0.00200 3.12431 D27 0.87877 0.00006 -0.00981 -0.00158 -0.01144 0.86734 D28 -0.00424 0.00001 -0.00099 -0.00069 -0.00169 -0.00593 D29 3.13231 -0.00003 0.00006 -0.00015 -0.00011 3.13220 D30 -2.25039 0.00008 -0.01031 -0.00151 -0.01186 -2.26225 D31 -3.13340 0.00003 -0.00150 -0.00063 -0.00212 -3.13551 D32 0.00315 -0.00002 -0.00045 -0.00008 -0.00054 0.00261 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.032591 0.001800 NO RMS Displacement 0.010720 0.001200 NO Predicted change in Energy=-3.424777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595783 -0.680132 -0.517429 2 1 0 -1.873113 -1.316544 -1.010741 3 1 0 -3.508027 -1.197545 -0.254407 4 6 0 -2.381196 0.604919 -0.262415 5 1 0 -3.100627 1.244002 0.230653 6 1 0 -1.466430 1.120257 -0.528611 7 6 0 1.584355 0.733319 -0.277391 8 1 0 1.938801 1.076195 -1.253417 9 6 0 1.810422 -0.697207 -0.017175 10 1 0 2.808419 -1.051729 -0.290488 11 6 0 0.893703 -1.519325 0.494224 12 1 0 -0.103663 -1.202298 0.769860 13 6 0 1.014492 1.568661 0.591736 14 1 0 0.661653 1.263045 1.567468 15 1 0 0.867822 2.620454 0.395320 16 1 0 1.074343 -2.569634 0.670999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081956 0.000000 3 H 1.081243 1.805310 0.000000 4 C 1.327567 2.123713 2.125721 0.000000 5 H 2.125272 3.099071 2.522381 1.081260 0.000000 6 H 2.125315 2.517109 3.100889 1.083158 1.806210 7 C 4.419164 4.085808 5.446202 3.967658 4.740038 8 H 4.918212 4.507192 5.986305 4.457192 5.256087 9 C 4.434545 3.865124 5.347197 4.396059 5.286597 10 H 5.421714 4.744010 6.318232 5.447694 6.360722 11 C 3.728834 3.156155 4.476519 3.976164 4.864167 12 H 2.853144 2.512876 3.555115 3.085252 3.906010 13 C 4.395611 4.385270 5.368522 3.631676 4.143668 14 H 4.328236 4.441451 5.173004 3.611168 3.992767 15 H 4.870681 4.998968 5.843570 3.879576 4.203608 16 H 4.295626 3.617455 4.872076 4.784328 5.671692 6 7 8 9 10 6 H 0.000000 7 C 3.085469 0.000000 8 H 3.481792 1.093537 0.000000 9 C 3.781865 1.471470 2.165579 0.000000 10 H 4.800891 2.164463 2.492294 1.093793 0.000000 11 C 3.685623 2.479273 3.298970 1.333334 2.121451 12 H 2.989553 2.773582 3.668357 2.130320 3.102778 13 C 2.758843 1.333387 2.121663 2.477587 3.295896 14 H 2.990431 2.129670 3.102162 2.770082 3.663166 15 H 2.924546 2.127731 2.500012 3.473547 4.209653 16 H 4.637875 3.474054 4.212212 2.126353 2.497101 11 12 13 14 15 11 C 0.000000 12 H 1.082230 0.000000 13 C 3.091886 2.993362 0.000000 14 H 2.991202 2.701816 1.081642 0.000000 15 H 4.141042 3.962007 1.079982 1.805269 0.000000 16 H 1.080290 1.807506 4.139486 3.957701 5.201506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.645590 -0.588809 -0.220136 2 1 0 -2.006523 -1.263372 -0.774381 3 1 0 -3.541477 -1.064103 0.154788 4 6 0 -2.356297 0.691656 -0.022260 5 1 0 -2.992074 1.368753 0.531319 6 1 0 -1.458335 1.164712 -0.400565 7 6 0 1.584935 0.662164 -0.478470 8 1 0 1.840989 0.970659 -1.495864 9 6 0 1.785215 -0.770588 -0.209519 10 1 0 2.732688 -1.169973 -0.582574 11 6 0 0.901212 -1.545024 0.420217 12 1 0 -0.046771 -1.183073 0.796437 13 6 0 1.146868 1.537079 0.427368 14 1 0 0.893763 1.265739 1.443371 15 1 0 1.018456 2.589628 0.222402 16 1 0 1.061226 -2.597840 0.601877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2404390 1.6776269 1.2942681 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8609068143 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000468 -0.000463 0.001486 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.707307263894E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 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 0.000107019 0.000324796 0.000252556 2 1 -0.000035901 -0.000166443 -0.000256432 3 1 -0.000030069 -0.000025650 -0.000014556 4 6 -0.000226912 -0.000254044 -0.000191748 5 1 -0.000008855 0.000056124 0.000020519 6 1 0.000227404 -0.000102388 0.000226734 7 6 -0.000076024 -0.000328853 0.000250161 8 1 0.000029398 0.000025727 -0.000033911 9 6 -0.000012130 0.000170514 -0.000046094 10 1 -0.000067541 -0.000047385 -0.000066825 11 6 0.000431875 0.000154681 0.000062023 12 1 -0.000134883 0.000063098 -0.000008067 13 6 -0.000047079 0.000052125 -0.000011582 14 1 -0.000009153 -0.000013928 -0.000094907 15 1 0.000028539 -0.000005807 -0.000037001 16 1 -0.000175689 0.000097435 -0.000050871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431875 RMS 0.000148965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324934 RMS 0.000080362 Search for a local minimum. Step number 42 out of a maximum of 86 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 35 36 37 38 39 40 41 42 DE= -5.14D-06 DEPred=-3.42D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 6.7272D-01 2.2773D-01 Trust test= 1.50D+00 RLast= 7.59D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 ITU= -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00037 0.00066 0.00146 0.00284 0.00865 Eigenvalues --- 0.00966 0.01635 0.01750 0.02034 0.02295 Eigenvalues --- 0.02508 0.02671 0.02798 0.03237 0.03917 Eigenvalues --- 0.04446 0.06601 0.08962 0.10700 0.13948 Eigenvalues --- 0.14326 0.14952 0.15142 0.15819 0.16089 Eigenvalues --- 0.16286 0.16449 0.19714 0.28209 0.32891 Eigenvalues --- 0.34387 0.34540 0.35016 0.35458 0.35866 Eigenvalues --- 0.35943 0.36310 0.38142 0.42376 0.65809 Eigenvalues --- 0.77859 0.92142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.22115468D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76019 -0.16451 -0.36257 -0.47642 0.24331 Iteration 1 RMS(Cart)= 0.01550813 RMS(Int)= 0.00014486 Iteration 2 RMS(Cart)= 0.00014468 RMS(Int)= 0.00006974 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 0.00012 -0.00068 0.00013 -0.00053 2.04407 R2 2.04325 0.00003 0.00009 -0.00014 -0.00005 2.04320 R3 2.50874 -0.00026 0.00057 -0.00007 0.00058 2.50931 R4 5.96427 0.00003 0.03625 0.00876 0.04487 6.00914 R5 4.74865 0.00000 0.01568 -0.00284 0.01290 4.76155 R6 2.04329 0.00005 0.00012 -0.00010 0.00002 2.04331 R7 2.04687 0.00008 -0.00008 0.00009 0.00008 2.04695 R8 5.21346 -0.00003 0.00346 -0.01013 -0.00663 5.20683 R9 5.65109 -0.00006 0.00631 -0.01651 -0.01016 5.64093 R10 2.06648 0.00005 -0.00070 0.00009 -0.00060 2.06588 R11 2.78068 -0.00032 0.00033 -0.00013 0.00016 2.78083 R12 2.51974 -0.00007 -0.00015 -0.00014 -0.00033 2.51941 R13 2.06697 -0.00003 0.00033 0.00006 0.00039 2.06736 R14 2.51964 -0.00019 -0.00014 -0.00005 -0.00026 2.51938 R15 2.04512 0.00013 -0.00090 0.00016 -0.00070 2.04442 R16 2.04145 -0.00013 0.00069 -0.00003 0.00066 2.04211 R17 2.04401 -0.00004 0.00060 -0.00002 0.00056 2.04457 R18 2.04087 0.00000 -0.00002 0.00007 0.00005 2.04092 A1 1.97465 -0.00002 0.00071 0.00031 0.00091 1.97557 A2 2.15195 0.00001 -0.00060 -0.00038 -0.00078 2.15117 A3 2.15659 0.00001 -0.00010 0.00007 -0.00013 2.15645 A4 1.98878 -0.00007 -0.00733 -0.00356 -0.01087 1.97790 A5 1.69159 -0.00011 -0.00277 -0.00204 -0.00476 1.68683 A6 2.15576 0.00006 -0.00061 0.00019 -0.00055 2.15522 A7 2.15297 -0.00004 0.00014 -0.00035 0.00005 2.15301 A8 1.97445 -0.00002 0.00047 0.00016 0.00050 1.97496 A9 2.39940 0.00010 0.01141 0.00811 0.01961 2.41900 A10 2.03919 0.00010 0.01146 0.00666 0.01814 2.05734 A11 1.99639 -0.00003 -0.00010 0.00002 -0.00009 1.99630 A12 2.12218 -0.00004 0.00020 0.00015 0.00035 2.12253 A13 2.16451 0.00007 -0.00012 -0.00016 -0.00028 2.16423 A14 1.99445 0.00009 -0.00136 0.00015 -0.00116 1.99329 A15 2.16715 -0.00009 0.00158 -0.00038 0.00112 2.16827 A16 2.12153 0.00001 -0.00023 0.00023 0.00004 2.12157 A17 1.96083 0.00008 0.00512 0.00485 0.00981 1.97064 A18 1.86197 -0.00018 0.00371 -0.00078 0.00295 1.86492 A19 2.15399 -0.00002 -0.00003 0.00012 0.00012 2.15411 A20 2.14990 0.00006 -0.00011 0.00000 -0.00018 2.14972 A21 1.97930 -0.00004 0.00015 -0.00012 0.00006 1.97935 A22 1.58860 0.00000 -0.00563 0.00051 -0.00505 1.58355 A23 1.53310 0.00001 0.00363 0.00357 0.00714 1.54023 A24 2.15364 -0.00003 0.00125 0.00008 0.00132 2.15496 A25 2.15271 -0.00002 -0.00039 0.00001 -0.00039 2.15232 A26 1.97679 0.00005 -0.00087 -0.00009 -0.00093 1.97587 D1 -2.11260 -0.00006 -0.00963 -0.00670 -0.01634 -2.12894 D2 -2.01966 -0.00010 -0.01045 -0.00778 -0.01825 -2.03791 D3 1.02895 -0.00004 -0.00985 -0.00680 -0.01665 1.01229 D4 1.12188 -0.00008 -0.01067 -0.00788 -0.01856 1.10333 D5 -3.14114 -0.00006 0.00046 0.00003 0.00045 -3.14069 D6 0.00152 -0.00011 0.00048 0.00007 0.00052 0.00204 D7 0.00040 -0.00003 0.00021 -0.00008 0.00011 0.00051 D8 -3.14013 -0.00008 0.00023 -0.00004 0.00018 -3.13995 D9 -1.70976 -0.00008 0.00633 0.00221 0.00855 -1.70122 D10 2.16819 -0.00006 -0.00148 -0.00142 -0.00303 2.16517 D11 -1.52733 -0.00001 -0.01766 -0.00949 -0.02721 -1.55454 D12 -1.63479 0.00000 -0.01661 -0.00877 -0.02544 -1.66023 D13 1.61523 -0.00006 -0.01764 -0.00946 -0.02714 1.58808 D14 1.50777 -0.00005 -0.01660 -0.00874 -0.02538 1.48239 D15 1.88668 0.00001 0.00503 0.00354 0.00862 1.89530 D16 -2.24402 -0.00002 0.00481 0.00352 0.00836 -2.23567 D17 0.78579 -0.00002 0.01770 0.00508 0.02273 0.80852 D18 -2.34458 0.00000 0.01791 0.00521 0.02309 -2.32149 D19 -2.34062 -0.00002 0.01922 0.00525 0.02441 -2.31621 D20 0.81220 0.00000 0.01943 0.00539 0.02477 0.83697 D21 1.53634 0.00001 0.00117 0.00441 0.00558 1.54192 D22 -3.13188 0.00000 -0.00059 0.00027 -0.00037 -3.13225 D23 -0.00104 0.00000 0.00059 -0.00019 0.00036 -0.00068 D24 -1.62150 0.00001 -0.00046 0.00423 0.00378 -1.61772 D25 -0.00653 0.00000 -0.00222 0.00008 -0.00217 -0.00870 D26 3.12431 0.00000 -0.00104 -0.00038 -0.00144 3.12287 D27 0.86734 0.00009 -0.01205 -0.00469 -0.01689 0.85044 D28 -0.00593 0.00003 -0.00206 0.00011 -0.00192 -0.00784 D29 3.13220 -0.00004 -0.00022 -0.00016 -0.00044 3.13175 D30 -2.26225 0.00011 -0.01183 -0.00455 -0.01650 -2.27875 D31 -3.13551 0.00005 -0.00184 0.00026 -0.00152 -3.13704 D32 0.00261 -0.00002 0.00000 -0.00002 -0.00005 0.00256 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.049476 0.001800 NO RMS Displacement 0.015527 0.001200 NO Predicted change in Energy=-5.001628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610383 -0.683226 -0.524214 2 1 0 -1.895243 -1.321651 -1.025218 3 1 0 -3.529065 -1.192313 -0.267543 4 6 0 -2.379691 0.596029 -0.253047 5 1 0 -3.091437 1.237350 0.248228 6 1 0 -1.458584 1.103288 -0.512999 7 6 0 1.586467 0.735104 -0.278222 8 1 0 1.935810 1.070990 -1.258153 9 6 0 1.814528 -0.693513 -0.008946 10 1 0 2.819143 -1.043327 -0.264307 11 6 0 0.893876 -1.519118 0.489244 12 1 0 -0.109007 -1.206743 0.748215 13 6 0 1.022249 1.576373 0.588602 14 1 0 0.673739 1.278480 1.568600 15 1 0 0.875304 2.626942 0.385803 16 1 0 1.077464 -2.568224 0.672141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081673 0.000000 3 H 1.081215 1.805596 0.000000 4 C 1.327872 2.123307 2.125897 0.000000 5 H 2.125251 3.098552 2.522063 1.081273 0.000000 6 H 2.125653 2.516618 3.101117 1.083201 1.806557 7 C 4.436860 4.112244 5.466601 3.968675 4.734151 8 H 4.927861 4.522826 5.997392 4.456386 5.250721 9 C 4.454822 3.897405 5.373049 4.394766 5.278528 10 H 5.447658 4.783502 6.349958 5.451192 6.356031 11 C 3.742411 3.179901 4.499104 3.967502 4.851692 12 H 2.854825 2.519703 3.567740 3.067330 3.888246 13 C 4.420426 4.417546 5.395653 3.639044 4.141643 14 H 4.360461 4.481991 5.209588 3.620438 3.990191 15 H 4.892378 5.025763 5.866178 3.889438 4.205345 16 H 4.310997 3.643070 4.898597 4.777069 5.660550 6 7 8 9 10 6 H 0.000000 7 C 3.076202 0.000000 8 H 3.475372 1.093217 0.000000 9 C 3.767734 1.471553 2.165340 0.000000 10 H 4.792573 2.163909 2.497667 1.093998 0.000000 11 C 3.662727 2.479960 3.293581 1.333198 2.121526 12 H 2.957746 2.774703 3.659898 2.129949 3.102575 13 C 2.755334 1.333214 2.121440 2.477327 3.289241 14 H 2.985054 2.130513 3.102645 2.771067 3.654189 15 H 2.928549 2.127377 2.499650 3.473239 4.203811 16 H 4.616936 3.474803 4.207929 2.126426 2.497137 11 12 13 14 15 11 C 0.000000 12 H 1.081859 0.000000 13 C 3.099744 3.008480 0.000000 14 H 3.006664 2.731677 1.081941 0.000000 15 H 4.147391 3.974588 1.080007 1.804990 0.000000 16 H 1.080639 1.807521 4.145807 3.970361 5.206977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.664433 -0.577253 -0.223237 2 1 0 -2.037766 -1.258187 -0.783266 3 1 0 -3.569536 -1.038421 0.147088 4 6 0 -2.350414 0.695774 -0.013384 5 1 0 -2.973558 1.379453 0.546460 6 1 0 -1.443350 1.154935 -0.387190 7 6 0 1.590324 0.654012 -0.481596 8 1 0 1.841867 0.952402 -1.502777 9 6 0 1.785840 -0.777326 -0.201395 10 1 0 2.739712 -1.177846 -0.557124 11 6 0 0.892282 -1.549295 0.417503 12 1 0 -0.061065 -1.186167 0.777622 13 6 0 1.163086 1.538596 0.419757 14 1 0 0.914000 1.278115 1.439905 15 1 0 1.039389 2.590120 0.206655 16 1 0 1.050194 -2.601453 0.606734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2413588 1.6692941 1.2885542 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7909105850 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000848 -0.000351 0.002499 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.707229299908E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 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 0.000199921 0.000803885 0.000395386 2 1 -0.000012957 -0.000293197 -0.000325518 3 1 -0.000012263 -0.000040478 -0.000028729 4 6 -0.000351003 -0.000611618 -0.000252171 5 1 0.000023072 0.000082562 0.000006011 6 1 0.000197185 -0.000109805 0.000243183 7 6 -0.000089453 -0.000427723 0.000507656 8 1 0.000069447 0.000049968 -0.000201071 9 6 0.000142639 0.000060553 -0.000158081 10 1 -0.000118400 -0.000049396 -0.000070377 11 6 0.000597140 0.000084353 0.000158659 12 1 -0.000321309 0.000110399 -0.000007679 13 6 -0.000241315 0.000148430 0.000147723 14 1 0.000101265 -0.000077955 -0.000277017 15 1 0.000025324 0.000018701 -0.000039773 16 1 -0.000209292 0.000251321 -0.000098204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803885 RMS 0.000254177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645953 RMS 0.000131385 Search for a local minimum. Step number 43 out of a maximum of 86 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 35 38 39 40 41 42 43 DE= -7.80D-06 DEPred=-5.00D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 6.7272D-01 3.0690D-01 Trust test= 1.56D+00 RLast= 1.02D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 ITU= -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00028 0.00061 0.00133 0.00229 0.00828 Eigenvalues --- 0.00953 0.01627 0.01749 0.01993 0.02294 Eigenvalues --- 0.02506 0.02647 0.02804 0.03242 0.03785 Eigenvalues --- 0.04400 0.06377 0.08732 0.10763 0.13934 Eigenvalues --- 0.14295 0.15071 0.15198 0.15842 0.16095 Eigenvalues --- 0.16329 0.16749 0.20157 0.28287 0.32804 Eigenvalues --- 0.34497 0.34531 0.35029 0.35545 0.35863 Eigenvalues --- 0.36024 0.36394 0.38744 0.45249 0.65738 Eigenvalues --- 0.79086 1.02925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.24011650D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87530 -2.36659 0.67243 -0.27662 0.09548 Iteration 1 RMS(Cart)= 0.02983244 RMS(Int)= 0.00060270 Iteration 2 RMS(Cart)= 0.00060297 RMS(Int)= 0.00024535 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00022 -0.00069 -0.00009 -0.00071 2.04336 R2 2.04320 0.00002 -0.00011 0.00017 0.00006 2.04326 R3 2.50931 -0.00065 0.00082 -0.00003 0.00108 2.51040 R4 6.00914 0.00006 0.05974 0.01408 0.07332 6.08246 R5 4.76155 -0.00004 0.01239 0.00358 0.01623 4.77778 R6 2.04331 0.00004 0.00004 0.00015 0.00019 2.04350 R7 2.04695 0.00003 0.00037 -0.00021 0.00041 2.04737 R8 5.20683 -0.00002 -0.01808 -0.01329 -0.03112 5.17571 R9 5.64093 -0.00006 -0.02892 -0.02206 -0.05094 5.58999 R10 2.06588 0.00022 -0.00093 0.00035 -0.00058 2.06530 R11 2.78083 -0.00032 0.00004 0.00008 -0.00004 2.78079 R12 2.51941 0.00000 -0.00046 0.00021 -0.00040 2.51901 R13 2.06736 -0.00008 0.00057 0.00005 0.00062 2.06797 R14 2.51938 -0.00021 -0.00036 -0.00011 -0.00070 2.51868 R15 2.04442 0.00029 -0.00102 0.00006 -0.00078 2.04364 R16 2.04211 -0.00030 0.00091 -0.00006 0.00086 2.04297 R17 2.04457 -0.00022 0.00095 -0.00018 0.00078 2.04536 R18 2.04092 0.00002 0.00007 0.00009 0.00017 2.04108 A1 1.97557 -0.00008 0.00153 -0.00019 0.00096 1.97653 A2 2.15117 0.00008 -0.00142 0.00027 -0.00040 2.15077 A3 2.15645 0.00000 -0.00010 -0.00009 -0.00057 2.15588 A4 1.97790 -0.00010 -0.01648 -0.00564 -0.02201 1.95590 A5 1.68683 -0.00017 -0.00800 -0.00390 -0.01169 1.67514 A6 2.15522 0.00010 -0.00074 0.00007 -0.00114 2.15407 A7 2.15301 -0.00005 0.00000 0.00008 0.00102 2.15403 A8 1.97496 -0.00005 0.00074 -0.00015 0.00012 1.97508 A9 2.41900 0.00010 0.03106 0.01143 0.04263 2.46164 A10 2.05734 0.00012 0.02796 0.00944 0.03758 2.09492 A11 1.99630 -0.00006 -0.00019 0.00015 -0.00002 1.99628 A12 2.12253 -0.00002 0.00013 0.00012 0.00026 2.12279 A13 2.16423 0.00008 0.00003 -0.00026 -0.00027 2.16396 A14 1.99329 0.00016 -0.00152 0.00036 -0.00095 1.99233 A15 2.16827 -0.00022 0.00152 -0.00039 0.00073 2.16900 A16 2.12157 0.00005 -0.00002 0.00002 0.00021 2.12178 A17 1.97064 0.00010 0.01556 0.00597 0.02096 1.99160 A18 1.86492 -0.00021 0.00294 -0.00223 0.00085 1.86578 A19 2.15411 0.00000 -0.00022 0.00014 -0.00003 2.15408 A20 2.14972 0.00004 0.00044 -0.00014 0.00020 2.14992 A21 1.97935 -0.00004 -0.00021 0.00000 -0.00017 1.97918 A22 1.58355 0.00003 -0.00592 0.00058 -0.00511 1.57844 A23 1.54023 -0.00002 0.01147 0.00517 0.01653 1.55676 A24 2.15496 -0.00016 0.00231 -0.00025 0.00203 2.15699 A25 2.15232 0.00002 -0.00090 0.00012 -0.00083 2.15150 A26 1.97587 0.00014 -0.00140 0.00012 -0.00120 1.97467 D1 -2.12894 -0.00006 -0.02515 -0.01031 -0.03544 -2.16438 D2 -2.03791 -0.00011 -0.02865 -0.01160 -0.04032 -2.07823 D3 1.01229 -0.00005 -0.02544 -0.01015 -0.03550 0.97679 D4 1.10333 -0.00010 -0.02894 -0.01144 -0.04039 1.06294 D5 -3.14069 -0.00004 0.00063 -0.00033 0.00015 -3.14054 D6 0.00204 -0.00010 0.00078 -0.00018 0.00054 0.00257 D7 0.00051 -0.00003 0.00031 -0.00016 0.00008 0.00059 D8 -3.13995 -0.00009 0.00046 0.00000 0.00047 -3.13948 D9 -1.70122 -0.00012 0.01170 0.00300 0.01467 -1.68655 D10 2.16517 -0.00007 -0.00618 -0.00021 -0.00672 2.15844 D11 -1.55454 -0.00002 -0.04160 -0.01322 -0.05505 -1.60959 D12 -1.66023 0.00005 -0.03959 -0.01182 -0.05156 -1.71179 D13 1.58808 -0.00007 -0.04146 -0.01308 -0.05469 1.53339 D14 1.48239 0.00000 -0.03945 -0.01168 -0.05121 1.43118 D15 1.89530 0.00001 0.01235 0.00551 0.01804 1.91334 D16 -2.23567 0.00003 0.01157 0.00558 0.01727 -2.21840 D17 0.80852 -0.00003 0.03200 0.00507 0.03693 0.84544 D18 -2.32149 -0.00002 0.03314 0.00499 0.03807 -2.28343 D19 -2.31621 -0.00004 0.03412 0.00474 0.03867 -2.27754 D20 0.83697 -0.00003 0.03527 0.00466 0.03981 0.87678 D21 1.54192 -0.00003 0.01102 0.00649 0.01746 1.55937 D22 -3.13225 0.00001 -0.00071 0.00076 0.00000 -3.13226 D23 -0.00068 -0.00003 0.00118 -0.00008 0.00103 0.00035 D24 -1.61772 -0.00002 0.00874 0.00685 0.01559 -1.60212 D25 -0.00870 0.00002 -0.00298 0.00112 -0.00187 -0.01057 D26 3.12287 -0.00001 -0.00109 0.00027 -0.00084 3.12203 D27 0.85044 0.00012 -0.02495 -0.00394 -0.02939 0.82105 D28 -0.00784 0.00005 -0.00294 -0.00042 -0.00323 -0.01108 D29 3.13175 -0.00005 -0.00076 -0.00042 -0.00137 3.13038 D30 -2.27875 0.00013 -0.02371 -0.00403 -0.02817 -2.30692 D31 -3.13704 0.00005 -0.00171 -0.00051 -0.00201 -3.13904 D32 0.00256 -0.00004 0.00047 -0.00051 -0.00014 0.00242 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.092065 0.001800 NO RMS Displacement 0.029880 0.001200 NO Predicted change in Energy=-8.547524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634819 -0.689763 -0.536010 2 1 0 -1.934588 -1.332398 -1.051669 3 1 0 -3.566931 -1.181444 -0.294124 4 6 0 -2.372606 0.576407 -0.231346 5 1 0 -3.070162 1.221484 0.285040 6 1 0 -1.438679 1.067940 -0.476241 7 6 0 1.592372 0.738989 -0.279773 8 1 0 1.937755 1.062757 -1.264830 9 6 0 1.821138 -0.686313 0.005861 10 1 0 2.836200 -1.030050 -0.215588 11 6 0 0.891128 -1.515784 0.478603 12 1 0 -0.120801 -1.209031 0.705378 13 6 0 1.033672 1.590894 0.579881 14 1 0 0.688397 1.306718 1.565539 15 1 0 0.887098 2.639131 0.364655 16 1 0 1.075994 -2.563099 0.672807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081298 0.000000 3 H 1.081245 1.805881 0.000000 4 C 1.328444 2.123281 2.126122 0.000000 5 H 2.125209 3.098166 2.521165 1.081371 0.000000 6 H 2.126933 2.517671 3.101992 1.083419 1.806893 7 C 4.469467 4.162441 5.505150 3.968605 4.721338 8 H 4.950852 4.558206 6.023311 4.459129 5.244666 9 C 4.488785 3.954905 5.419081 4.386139 5.257608 10 H 5.490948 4.852923 6.405402 5.450927 6.340752 11 C 3.760857 3.218700 4.536868 3.941223 4.818912 12 H 2.851485 2.528291 3.588255 3.022559 3.844842 13 C 4.461439 4.474165 5.441993 3.645545 4.130962 14 H 4.409785 4.549149 5.268501 3.623794 3.971612 15 H 4.929162 5.073552 5.905011 3.903296 4.204280 16 H 4.329059 3.681310 4.939704 4.750455 5.627080 6 7 8 9 10 6 H 0.000000 7 C 3.055172 0.000000 8 H 3.467305 1.092910 0.000000 9 C 3.733127 1.471533 2.165064 0.000000 10 H 4.769076 2.163499 2.507580 1.094324 0.000000 11 C 3.607680 2.480097 3.283879 1.332826 2.121590 12 H 2.884029 2.774935 3.644227 2.129245 3.102268 13 C 2.738867 1.333002 2.121144 2.476949 3.278906 14 H 2.958096 2.131822 3.103450 2.772701 3.639499 15 H 2.930015 2.126791 2.498811 3.472714 4.195065 16 H 4.563807 3.475319 4.200464 2.126589 2.497560 11 12 13 14 15 11 C 0.000000 12 H 1.081445 0.000000 13 C 3.111595 3.031194 0.000000 14 H 3.031343 2.779148 1.082356 0.000000 15 H 4.156479 3.992530 1.080095 1.804696 0.000000 16 H 1.081092 1.807451 4.155248 3.990323 5.214770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.697247 -0.553053 -0.231043 2 1 0 -2.094987 -1.246923 -0.801161 3 1 0 -3.621725 -0.984611 0.126992 4 6 0 -2.334325 0.702981 0.004393 5 1 0 -2.933717 1.399152 0.574865 6 1 0 -1.408391 1.134215 -0.356827 7 6 0 1.603286 0.637088 -0.486218 8 1 0 1.853336 0.916797 -1.512712 9 6 0 1.784949 -0.791701 -0.184608 10 1 0 2.748720 -1.198206 -0.506233 11 6 0 0.870068 -1.554972 0.412750 12 1 0 -0.092004 -1.185430 0.740438 13 6 0 1.191293 1.539985 0.403688 14 1 0 0.943565 1.299799 1.429570 15 1 0 1.078617 2.589421 0.174355 16 1 0 1.018438 -2.606185 0.616945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2512110 1.6573985 1.2806189 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7131211628 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001761 -0.000309 0.005133 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.707069375791E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0034 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 0.000381189 0.001649903 0.000647997 2 1 0.000020852 -0.000405337 -0.000403780 3 1 0.000035588 -0.000052685 -0.000047676 4 6 -0.000585424 -0.001226534 -0.000403408 5 1 0.000086552 0.000093516 -0.000015403 6 1 0.000088519 -0.000225035 0.000242593 7 6 -0.000099248 -0.000379847 0.000808770 8 1 0.000112072 0.000047481 -0.000387916 9 6 0.000513025 -0.000080596 -0.000365552 10 1 -0.000202768 -0.000007079 -0.000073936 11 6 0.000626534 -0.000173543 0.000398840 12 1 -0.000562487 0.000149252 -0.000007735 13 6 -0.000473831 0.000292006 0.000329651 14 1 0.000250123 -0.000177815 -0.000543811 15 1 0.000038461 0.000041580 -0.000016817 16 1 -0.000229158 0.000454733 -0.000161818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649903 RMS 0.000437950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405132 RMS 0.000228981 Search for a local minimum. Step number 44 out of a maximum of 86 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 35 39 40 41 42 43 44 DE= -1.60D-05 DEPred=-8.55D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 6.7272D-01 5.9917D-01 Trust test= 1.87D+00 RLast= 2.00D-01 DXMaxT set to 5.99D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 ITU= 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00020 0.00056 0.00132 0.00193 0.00819 Eigenvalues --- 0.00927 0.01618 0.01760 0.01972 0.02299 Eigenvalues --- 0.02513 0.02623 0.02778 0.03236 0.03734 Eigenvalues --- 0.04418 0.06268 0.08865 0.10748 0.13947 Eigenvalues --- 0.14248 0.15070 0.15217 0.15867 0.16098 Eigenvalues --- 0.16363 0.16936 0.20279 0.28226 0.32655 Eigenvalues --- 0.34504 0.34553 0.35035 0.35554 0.35862 Eigenvalues --- 0.36080 0.36382 0.39086 0.46700 0.65727 Eigenvalues --- 0.79937 1.24602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-4.53777238D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45523 -2.01927 -0.15827 1.97779 -1.25549 Iteration 1 RMS(Cart)= 0.03930219 RMS(Int)= 0.00125597 Iteration 2 RMS(Cart)= 0.00115953 RMS(Int)= 0.00050635 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00050635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04336 0.00034 -0.00041 -0.00034 -0.00066 2.04270 R2 2.04326 -0.00002 -0.00033 0.00037 0.00003 2.04329 R3 2.51040 -0.00141 0.00105 -0.00054 0.00113 2.51152 R4 6.08246 0.00010 0.06986 0.02600 0.09494 6.17740 R5 4.77778 -0.00009 0.01497 0.01272 0.02805 4.80583 R6 2.04350 -0.00001 -0.00021 0.00037 0.00016 2.04366 R7 2.04737 -0.00007 0.00068 -0.00045 0.00081 2.04818 R8 5.17571 0.00003 -0.04444 -0.00226 -0.04608 5.12963 R9 5.58999 -0.00008 -0.06722 -0.02666 -0.09389 5.49610 R10 2.06530 0.00040 -0.00059 0.00021 -0.00038 2.06492 R11 2.78079 -0.00022 0.00059 -0.00068 -0.00039 2.78040 R12 2.51901 0.00004 -0.00030 -0.00008 -0.00064 2.51837 R13 2.06797 -0.00017 0.00044 0.00004 0.00048 2.06845 R14 2.51868 -0.00001 -0.00053 -0.00002 -0.00110 2.51758 R15 2.04364 0.00049 -0.00078 0.00014 -0.00039 2.04324 R16 2.04297 -0.00051 0.00079 -0.00019 0.00060 2.04357 R17 2.04536 -0.00046 0.00081 -0.00013 0.00076 2.04611 R18 2.04108 0.00004 0.00015 -0.00002 0.00013 2.04121 A1 1.97653 -0.00017 0.00107 0.00000 0.00027 1.97680 A2 2.15077 0.00019 -0.00061 -0.00035 0.00065 2.15142 A3 2.15588 -0.00002 -0.00046 0.00035 -0.00092 2.15496 A4 1.95590 -0.00013 -0.02456 -0.00533 -0.02964 1.92625 A5 1.67514 -0.00024 -0.01462 -0.00281 -0.01713 1.65801 A6 2.15407 0.00016 -0.00098 0.00051 -0.00152 2.15255 A7 2.15403 -0.00006 0.00078 -0.00056 0.00231 2.15635 A8 1.97508 -0.00010 0.00020 0.00006 -0.00079 1.97429 A9 2.46164 0.00013 0.04657 0.01311 0.05997 2.52161 A10 2.09492 0.00019 0.04006 0.01067 0.05121 2.14613 A11 1.99628 -0.00011 -0.00041 -0.00005 -0.00048 1.99579 A12 2.12279 0.00003 0.00036 -0.00013 0.00022 2.12301 A13 2.16396 0.00008 0.00003 0.00018 0.00024 2.16421 A14 1.99233 0.00022 -0.00129 0.00008 -0.00085 1.99148 A15 2.16900 -0.00038 0.00096 -0.00007 0.00015 2.16915 A16 2.12178 0.00015 0.00032 -0.00001 0.00068 2.12246 A17 1.99160 0.00006 0.02066 0.00832 0.02789 2.01948 A18 1.86578 -0.00018 0.00011 -0.00433 -0.00381 1.86196 A19 2.15408 0.00002 -0.00023 0.00021 -0.00004 2.15404 A20 2.14992 0.00002 0.00072 -0.00009 0.00060 2.15052 A21 1.97918 -0.00004 -0.00048 -0.00012 -0.00056 1.97862 A22 1.57844 0.00009 -0.00622 0.00434 -0.00115 1.57729 A23 1.55676 -0.00005 0.02022 0.00819 0.02802 1.58478 A24 2.15699 -0.00036 0.00184 0.00010 0.00198 2.15897 A25 2.15150 0.00010 -0.00056 -0.00034 -0.00108 2.15041 A26 1.97467 0.00026 -0.00128 0.00024 -0.00089 1.97378 D1 -2.16438 -0.00004 -0.03808 -0.01126 -0.04928 -2.21366 D2 -2.07823 -0.00008 -0.04338 -0.01366 -0.05704 -2.13528 D3 0.97679 -0.00005 -0.03798 -0.01157 -0.04936 0.92743 D4 1.06294 -0.00008 -0.04327 -0.01397 -0.05712 1.00582 D5 -3.14054 -0.00002 -0.00012 0.00062 0.00026 -3.14028 D6 0.00257 -0.00006 0.00072 -0.00001 0.00070 0.00327 D7 0.00059 -0.00002 -0.00001 0.00027 0.00017 0.00076 D8 -3.13948 -0.00006 0.00083 -0.00036 0.00061 -3.13887 D9 -1.68655 -0.00017 0.01371 0.00264 0.01614 -1.67041 D10 2.15844 -0.00008 -0.00797 -0.00098 -0.00948 2.14896 D11 -1.60959 -0.00006 -0.06296 -0.01629 -0.07984 -1.68943 D12 -1.71179 0.00011 -0.05811 -0.01430 -0.07261 -1.78440 D13 1.53339 -0.00010 -0.06219 -0.01686 -0.07944 1.45395 D14 1.43118 0.00007 -0.05735 -0.01487 -0.07220 1.35898 D15 1.91334 0.00002 0.02234 0.00754 0.03020 1.94354 D16 -2.21840 0.00011 0.02187 0.00715 0.02935 -2.18905 D17 0.84544 -0.00004 0.03710 -0.00023 0.03657 0.88201 D18 -2.28343 -0.00005 0.03804 0.00001 0.03789 -2.24554 D19 -2.27754 -0.00008 0.03852 -0.00020 0.03797 -2.23957 D20 0.87678 -0.00009 0.03946 0.00005 0.03929 0.91607 D21 1.55937 -0.00008 0.02035 0.01262 0.03278 1.59216 D22 -3.13226 0.00001 -0.00032 -0.00003 -0.00040 -3.13266 D23 0.00035 -0.00008 0.00024 -0.00001 0.00005 0.00039 D24 -1.60212 -0.00004 0.01883 0.01259 0.03127 -1.57085 D25 -0.01057 0.00006 -0.00185 -0.00007 -0.00191 -0.01248 D26 3.12203 -0.00003 -0.00128 -0.00004 -0.00146 3.12057 D27 0.82105 0.00014 -0.02869 -0.00400 -0.03352 0.78753 D28 -0.01108 0.00006 -0.00314 0.00022 -0.00276 -0.01384 D29 3.13038 -0.00006 -0.00112 -0.00069 -0.00217 3.12822 D30 -2.30692 0.00013 -0.02767 -0.00374 -0.03210 -2.33901 D31 -3.13904 0.00005 -0.00212 0.00048 -0.00133 -3.14038 D32 0.00242 -0.00007 -0.00010 -0.00043 -0.00074 0.00168 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.112133 0.001800 NO RMS Displacement 0.039461 0.001200 NO Predicted change in Energy=-1.150078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666235 -0.698018 -0.550647 2 1 0 -1.986175 -1.346039 -1.085471 3 1 0 -3.616133 -1.164921 -0.329681 4 6 0 -2.362623 0.547539 -0.200284 5 1 0 -3.041731 1.196358 0.335808 6 1 0 -1.411817 1.017636 -0.423237 7 6 0 1.604266 0.744773 -0.281258 8 1 0 1.953295 1.054424 -1.269338 9 6 0 1.829699 -0.676825 0.023755 10 1 0 2.854871 -1.015526 -0.156249 11 6 0 0.886995 -1.508287 0.465185 12 1 0 -0.134130 -1.205649 0.651698 13 6 0 1.045984 1.609208 0.565541 14 1 0 0.696115 1.340720 1.554412 15 1 0 0.903620 2.654895 0.335269 16 1 0 1.069168 -2.553851 0.672682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080949 0.000000 3 H 1.081264 1.805765 0.000000 4 C 1.329040 2.123890 2.126159 0.000000 5 H 2.124961 3.098067 2.519614 1.081456 0.000000 6 H 2.129146 2.520992 3.103436 1.083850 1.806850 7 C 4.515683 4.231965 5.558943 3.972615 4.708502 8 H 4.992757 4.616867 6.068524 4.475149 5.248516 9 C 4.532528 4.029780 5.479073 4.373194 5.228482 10 H 5.544274 4.940488 6.475051 5.446775 6.316998 11 C 3.783370 3.268939 4.585616 3.902472 4.771449 12 H 2.848663 2.543135 3.617888 2.960697 3.784649 13 C 4.511068 4.544592 5.498413 3.651333 4.114928 14 H 4.460170 4.624104 5.331372 3.614411 3.934123 15 H 4.977021 5.135844 5.954942 3.923788 4.206320 16 H 4.346710 3.726262 4.988577 4.707216 5.574679 6 7 8 9 10 6 H 0.000000 7 C 3.031728 0.000000 8 H 3.470047 1.092707 0.000000 9 C 3.684892 1.471324 2.164392 0.000000 10 H 4.733884 2.162936 2.517241 1.094576 0.000000 11 C 3.529039 2.479503 3.273080 1.332246 2.121681 12 H 2.780462 2.774270 3.627073 2.128519 3.102105 13 C 2.714484 1.332664 2.120797 2.476628 3.268376 14 H 2.908411 2.132974 3.104197 2.774602 3.624705 15 H 2.935507 2.125930 2.497617 3.472035 4.185805 16 H 4.484623 3.475234 4.191990 2.126674 2.498461 11 12 13 14 15 11 C 0.000000 12 H 1.081236 0.000000 13 C 3.123159 3.053443 0.000000 14 H 3.056091 2.826340 1.082756 0.000000 15 H 4.165242 4.010094 1.080164 1.804557 0.000000 16 H 1.081410 1.807212 4.164502 4.010525 5.222289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.739276 -0.519718 -0.243333 2 1 0 -2.169445 -1.229648 -0.826209 3 1 0 -3.688887 -0.910108 0.095733 4 6 0 -2.312889 0.709357 0.028540 5 1 0 -2.881580 1.420045 0.612543 6 1 0 -1.362377 1.102811 -0.312710 7 6 0 1.624551 0.614902 -0.490416 8 1 0 1.882385 0.871722 -1.520743 9 6 0 1.783186 -0.810655 -0.162672 10 1 0 2.756028 -1.227825 -0.441323 11 6 0 0.839866 -1.559120 0.407265 12 1 0 -0.130745 -1.178025 0.693190 13 6 0 1.225112 1.540081 0.381642 14 1 0 0.969391 1.324382 1.411419 15 1 0 1.131024 2.586814 0.132136 16 1 0 0.970900 -2.609240 0.629808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2733362 1.6415942 1.2710313 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6355054204 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.002213 -0.000086 0.006684 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706882013174E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0034 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 0.000664444 0.002489815 0.000964269 2 1 0.000075550 -0.000426160 -0.000474555 3 1 0.000052498 -0.000072104 -0.000054946 4 6 -0.000815219 -0.001792922 -0.000616770 5 1 0.000120831 0.000114761 -0.000022654 6 1 -0.000116295 -0.000460265 0.000187671 7 6 -0.000016582 -0.000278708 0.000873330 8 1 0.000157506 0.000066428 -0.000549169 9 6 0.001020596 -0.000144682 -0.000558722 10 1 -0.000256276 0.000008626 -0.000073093 11 6 0.000342835 -0.000614839 0.000667289 12 1 -0.000719560 0.000152778 -0.000001982 13 6 -0.000716852 0.000539410 0.000616529 14 1 0.000403185 -0.000262893 -0.000784229 15 1 0.000011757 0.000083693 0.000015116 16 1 -0.000208419 0.000597064 -0.000188084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489815 RMS 0.000631070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002218436 RMS 0.000340679 Search for a local minimum. Step number 45 out of a maximum of 86 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 42 43 44 45 DE= -1.87D-05 DEPred=-1.15D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.0077D+00 8.2919D-01 Trust test= 1.63D+00 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 ITU= 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.00054 0.00139 0.00184 0.00797 Eigenvalues --- 0.00950 0.01611 0.01765 0.01956 0.02302 Eigenvalues --- 0.02520 0.02607 0.02758 0.03203 0.03726 Eigenvalues --- 0.04426 0.06227 0.08939 0.10678 0.13951 Eigenvalues --- 0.14249 0.14994 0.15299 0.15876 0.16096 Eigenvalues --- 0.16420 0.16989 0.20073 0.28179 0.32423 Eigenvalues --- 0.34494 0.34551 0.35038 0.35544 0.35855 Eigenvalues --- 0.36073 0.36344 0.39178 0.46318 0.65774 Eigenvalues --- 0.81233 1.40772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-8.23304129D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16608 -6.35434 5.62331 -1.33861 -0.09645 Iteration 1 RMS(Cart)= 0.02030837 RMS(Int)= 0.00156704 Iteration 2 RMS(Cart)= 0.00028670 RMS(Int)= 0.00155158 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00155158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 0.00044 0.00071 -0.00011 0.00030 2.04300 R2 2.04329 -0.00003 -0.00023 0.00058 0.00034 2.04364 R3 2.51152 -0.00222 -0.00122 -0.00004 -0.00315 2.50837 R4 6.17740 0.00010 -0.03327 0.00077 -0.02955 6.14785 R5 4.80583 -0.00014 0.01311 0.01478 0.02655 4.83238 R6 2.04366 -0.00002 -0.00039 0.00062 0.00023 2.04389 R7 2.04818 -0.00023 0.00013 -0.00047 -0.00211 2.04607 R8 5.12963 0.00013 0.02149 -0.00936 0.01041 5.14005 R9 5.49610 -0.00007 -0.00366 -0.02499 -0.02881 5.46729 R10 2.06492 0.00057 0.00069 0.00037 0.00106 2.06598 R11 2.78040 0.00006 -0.00042 0.00041 0.00103 2.78143 R12 2.51837 0.00026 -0.00018 0.00115 0.00176 2.52014 R13 2.06845 -0.00023 -0.00095 0.00040 -0.00055 2.06790 R14 2.51758 0.00047 0.00018 0.00060 0.00246 2.52004 R15 2.04324 0.00060 0.00134 -0.00066 -0.00015 2.04309 R16 2.04357 -0.00065 -0.00127 0.00024 -0.00104 2.04253 R17 2.04611 -0.00070 -0.00080 -0.00008 -0.00103 2.04508 R18 2.04121 0.00008 -0.00034 0.00024 -0.00010 2.04112 A1 1.97680 -0.00026 -0.00208 0.00073 0.00106 1.97786 A2 2.15142 0.00031 0.00191 -0.00130 -0.00421 2.14721 A3 2.15496 -0.00005 0.00018 0.00056 0.00315 2.15812 A4 1.92625 -0.00013 0.01164 -0.00408 0.00697 1.93322 A5 1.65801 -0.00025 0.00476 -0.00628 -0.00236 1.65565 A6 2.15255 0.00020 0.00064 0.00090 0.00468 2.15724 A7 2.15635 -0.00006 0.00081 -0.00161 -0.00708 2.14927 A8 1.97429 -0.00014 -0.00146 0.00071 0.00239 1.97668 A9 2.52161 0.00019 -0.01943 0.00686 -0.01378 2.50783 A10 2.14613 0.00029 -0.01935 0.00480 -0.01593 2.13020 A11 1.99579 -0.00012 -0.00108 0.00065 -0.00040 1.99539 A12 2.12301 0.00007 -0.00009 -0.00144 -0.00152 2.12149 A13 2.16421 0.00005 0.00119 0.00081 0.00196 2.16617 A14 1.99148 0.00029 0.00037 0.00087 0.00005 1.99153 A15 2.16915 -0.00052 -0.00100 0.00076 0.00219 2.17134 A16 2.12246 0.00022 0.00064 -0.00164 -0.00223 2.12023 A17 2.01948 -0.00004 -0.01282 -0.00011 -0.00969 2.00980 A18 1.86196 -0.00008 -0.00723 -0.00498 -0.01326 1.84870 A19 2.15404 0.00003 0.00024 -0.00024 -0.00011 2.15393 A20 2.15052 0.00000 0.00012 0.00121 0.00166 2.15218 A21 1.97862 -0.00004 -0.00037 -0.00096 -0.00155 1.97708 A22 1.57729 0.00015 0.01109 0.00216 0.01135 1.58864 A23 1.58478 -0.00010 0.00207 0.00542 0.00844 1.59322 A24 2.15897 -0.00053 -0.00227 0.00081 -0.00147 2.15750 A25 2.15041 0.00017 0.00058 -0.00013 0.00091 2.15132 A26 1.97378 0.00036 0.00168 -0.00067 0.00055 1.97433 D1 -2.21366 0.00000 0.01725 -0.00382 0.01303 -2.20064 D2 -2.13528 -0.00001 0.01814 -0.00533 0.01290 -2.12237 D3 0.92743 -0.00001 0.01686 -0.00246 0.01362 0.94105 D4 1.00582 -0.00001 0.01775 -0.00397 0.01350 1.01932 D5 -3.14028 0.00000 0.00062 -0.00150 -0.00025 -3.14053 D6 0.00327 0.00000 0.00005 -0.00099 -0.00105 0.00222 D7 0.00076 0.00000 0.00018 -0.00001 0.00041 0.00117 D8 -3.13887 0.00000 -0.00038 0.00050 -0.00039 -3.13926 D9 -1.67041 -0.00022 -0.01355 -0.00736 -0.02055 -1.69096 D10 2.14896 -0.00010 0.00326 -0.00343 0.00161 2.15058 D11 -1.68943 -0.00013 0.01684 -0.01157 0.00683 -1.68259 D12 -1.78440 0.00014 0.02064 -0.01001 0.01139 -1.77300 D13 1.45395 -0.00012 0.01633 -0.01111 0.00610 1.46005 D14 1.35898 0.00014 0.02013 -0.00954 0.01066 1.36964 D15 1.94354 0.00005 0.00288 0.00603 0.00757 1.95111 D16 -2.18905 0.00022 0.00389 0.00603 0.00904 -2.18001 D17 0.88201 -0.00007 -0.04112 -0.00992 -0.05011 0.83191 D18 -2.24554 -0.00008 -0.04256 -0.00871 -0.05075 -2.29629 D19 -2.23957 -0.00015 -0.04280 -0.01065 -0.05226 -2.29183 D20 0.91607 -0.00016 -0.04424 -0.00943 -0.05290 0.86317 D21 1.59216 -0.00013 0.00597 0.01025 0.01673 1.60889 D22 -3.13266 0.00001 -0.00139 0.00145 0.00039 -3.13227 D23 0.00039 -0.00011 -0.00372 0.00236 -0.00084 -0.00045 D24 -1.57085 -0.00005 0.00775 0.01106 0.01905 -1.55180 D25 -0.01248 0.00009 0.00039 0.00225 0.00271 -0.00978 D26 3.12057 -0.00003 -0.00193 0.00316 0.00148 3.12205 D27 0.78753 0.00010 0.02515 0.00692 0.03502 0.82255 D28 -0.01384 0.00005 0.00466 -0.00266 0.00132 -0.01252 D29 3.12822 -0.00008 0.00039 -0.00048 0.00100 3.12922 D30 -2.33901 0.00009 0.02363 0.00820 0.03432 -2.30470 D31 -3.14038 0.00004 0.00313 -0.00138 0.00061 -3.13976 D32 0.00168 -0.00010 -0.00114 0.00081 0.00029 0.00197 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.079063 0.001800 NO RMS Displacement 0.020299 0.001200 NO Predicted change in Energy=-3.523233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660086 -0.699857 -0.544431 2 1 0 -1.972036 -1.343155 -1.075043 3 1 0 -3.604500 -1.176180 -0.319213 4 6 0 -2.367555 0.549960 -0.206349 5 1 0 -3.048177 1.201182 0.325134 6 1 0 -1.419806 1.019486 -0.437923 7 6 0 1.614499 0.747697 -0.278499 8 1 0 1.986980 1.069332 -1.254738 9 6 0 1.826672 -0.679695 0.011204 10 1 0 2.841255 -1.032225 -0.198088 11 6 0 0.884803 -1.503004 0.473151 12 1 0 -0.126972 -1.188816 0.688795 13 6 0 1.039450 1.604821 0.565978 14 1 0 0.666909 1.324776 1.542688 15 1 0 0.906321 2.653894 0.346056 16 1 0 1.057413 -2.551778 0.669462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081108 0.000000 3 H 1.081445 1.806681 0.000000 4 C 1.327371 2.120129 2.126576 0.000000 5 H 2.126195 3.097132 2.525178 1.081578 0.000000 6 H 2.122682 2.508576 3.099665 1.082732 1.807446 7 C 4.520863 4.227218 5.562454 3.987613 4.723406 8 H 5.022926 4.639633 6.097719 4.508974 5.278844 9 C 4.521077 4.006282 5.463817 4.376177 5.234540 10 H 5.522244 4.902397 6.448500 5.443811 6.320386 11 C 3.774487 3.253304 4.570393 3.905664 4.775234 12 H 2.859475 2.557188 3.620696 2.974028 3.791805 13 C 4.497901 4.522450 5.484869 3.649233 4.114562 14 H 4.418608 4.575413 5.288325 3.587122 3.911467 15 H 4.975929 5.126487 5.954792 3.930644 4.212941 16 H 4.327002 3.698869 4.960160 4.703003 5.573074 6 7 8 9 10 6 H 0.000000 7 C 3.050622 0.000000 8 H 3.503693 1.093268 0.000000 9 C 3.691687 1.471867 2.165041 0.000000 10 H 4.735365 2.163219 2.502566 1.094284 0.000000 11 C 3.536133 2.482556 3.288967 1.333548 2.121296 12 H 2.795982 2.778211 3.653129 2.129568 3.101847 13 C 2.719995 1.333598 2.121219 2.479215 3.283948 14 H 2.893165 2.132527 3.103778 2.776401 3.648772 15 H 2.949031 2.127245 2.498239 3.474477 4.198515 16 H 4.485181 3.477860 4.204650 2.128323 2.498755 11 12 13 14 15 11 C 0.000000 12 H 1.081159 0.000000 13 C 3.113054 3.029857 0.000000 14 H 3.031126 2.770835 1.082209 0.000000 15 H 4.158895 3.993943 1.080112 1.804384 0.000000 16 H 1.080861 1.805771 4.157926 3.992830 5.217896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.731719 -0.523576 -0.243987 2 1 0 -2.151473 -1.228184 -0.823328 3 1 0 -3.676519 -0.924691 0.096575 4 6 0 -2.318777 0.710196 0.019074 5 1 0 -2.891017 1.422192 0.598224 6 1 0 -1.371829 1.104131 -0.327933 7 6 0 1.635842 0.618672 -0.484586 8 1 0 1.921036 0.887453 -1.505202 9 6 0 1.779547 -0.812379 -0.171802 10 1 0 2.738614 -1.242334 -0.476412 11 6 0 0.839168 -1.553565 0.415293 12 1 0 -0.119062 -1.161878 0.727194 13 6 0 1.216556 1.536405 0.387452 14 1 0 0.934218 1.309109 1.407157 15 1 0 1.132797 2.586344 0.148174 16 1 0 0.959529 -2.606657 0.626882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2762741 1.6424662 1.2725071 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6503681357 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000345 0.000996 -0.000384 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706709257765E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0034 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 -0.000145847 0.000279579 0.000390255 2 1 -0.000035977 -0.000775640 -0.000510672 3 1 0.000147612 0.000013326 -0.000057489 4 6 -0.000545829 -0.000004606 0.000058032 5 1 0.000138891 -0.000063020 -0.000116200 6 1 0.000454478 0.000406644 0.000236351 7 6 -0.000512257 -0.000265063 0.001176115 8 1 0.000084130 0.000005097 -0.000236177 9 6 -0.000070074 -0.000427335 -0.000045227 10 1 -0.000159439 -0.000009852 -0.000084229 11 6 0.001119372 0.000685519 0.000114457 12 1 -0.000727797 0.000251595 -0.000037892 13 6 -0.000104240 -0.000304705 -0.000108588 14 1 0.000287390 -0.000247409 -0.000504111 15 1 0.000051063 0.000010723 -0.000057687 16 1 0.000018524 0.000445148 -0.000216937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176115 RMS 0.000381964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955094 RMS 0.000253353 Search for a local minimum. Step number 46 out of a maximum of 86 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 40 41 42 43 44 45 46 DE= -1.73D-05 DEPred=-3.52D-05 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.38D-01 DXMaxT set to 8.29D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 ITU= 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00052 0.00095 0.00153 0.00807 Eigenvalues --- 0.01011 0.01532 0.01766 0.01917 0.02270 Eigenvalues --- 0.02467 0.02562 0.02863 0.03153 0.03955 Eigenvalues --- 0.04435 0.06220 0.09455 0.10650 0.13816 Eigenvalues --- 0.13978 0.15102 0.15595 0.16030 0.16100 Eigenvalues --- 0.16300 0.17224 0.20051 0.28681 0.32721 Eigenvalues --- 0.34158 0.34518 0.35121 0.35581 0.35846 Eigenvalues --- 0.35935 0.36271 0.39735 0.47380 0.72286 Eigenvalues --- 0.86151 0.98768 Eigenvalue 1 is 9.99D-05 Eigenvector: R4 R9 D13 D11 D14 1 -0.40438 0.31342 0.30202 0.30066 0.25504 D12 R5 D4 D2 A9 1 0.25368 -0.23359 0.20641 0.20588 -0.20280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-7.23242512D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07520 4.08843 -9.42285 6.02290 -0.76367 Iteration 1 RMS(Cart)= 0.03355027 RMS(Int)= 0.00207912 Iteration 2 RMS(Cart)= 0.00078379 RMS(Int)= 0.00186581 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00186581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04300 0.00049 0.00059 -0.00023 -0.00017 2.04283 R2 2.04364 -0.00015 -0.00017 0.00106 0.00089 2.04452 R3 2.50837 0.00015 -0.00080 0.00091 -0.00218 2.50619 R4 6.14785 0.00022 0.04173 0.03923 0.08482 6.23268 R5 4.83238 -0.00011 0.04330 0.04670 0.08790 4.92029 R6 2.04389 -0.00018 -0.00027 0.00096 0.00069 2.04458 R7 2.04607 0.00037 0.00112 -0.00066 -0.00151 2.04456 R8 5.14005 -0.00009 -0.03247 0.01993 -0.01407 5.12598 R9 5.46729 -0.00008 -0.13293 0.01404 -0.11957 5.34772 R10 2.06598 0.00024 0.00107 0.00037 0.00144 2.06742 R11 2.78143 -0.00064 -0.00124 0.00007 0.00015 2.78157 R12 2.52014 -0.00073 -0.00066 0.00080 0.00113 2.52127 R13 2.06790 -0.00013 -0.00099 0.00055 -0.00044 2.06746 R14 2.52004 -0.00096 -0.00089 0.00003 0.00104 2.52108 R15 2.04309 0.00064 0.00192 -0.00042 0.00023 2.04332 R16 2.04253 -0.00047 -0.00157 0.00046 -0.00111 2.04143 R17 2.04508 -0.00045 -0.00061 -0.00045 -0.00096 2.04411 R18 2.04112 0.00002 -0.00030 0.00037 0.00007 2.04118 A1 1.97786 -0.00010 -0.00316 -0.00032 -0.00069 1.97717 A2 2.14721 0.00007 0.00387 0.00060 -0.00111 2.14610 A3 2.15812 0.00003 -0.00071 -0.00029 0.00180 2.15991 A4 1.93322 -0.00030 -0.01546 -0.00650 -0.02237 1.91085 A5 1.65565 -0.00043 -0.01367 -0.00556 -0.02023 1.63542 A6 2.15724 0.00010 -0.00041 -0.00013 0.00298 2.16021 A7 2.14927 -0.00009 0.00378 -0.00007 -0.00331 2.14596 A8 1.97668 -0.00001 -0.00337 0.00020 0.00034 1.97702 A9 2.50783 -0.00007 0.03944 0.00827 0.04614 2.55396 A10 2.13020 -0.00001 0.02823 0.00895 0.03647 2.16666 A11 1.99539 -0.00007 -0.00199 0.00190 -0.00007 1.99532 A12 2.12149 0.00007 -0.00033 -0.00084 -0.00118 2.12030 A13 2.16617 0.00001 0.00235 -0.00105 0.00129 2.16745 A14 1.99153 0.00016 0.00060 0.00212 0.00116 1.99269 A15 2.17134 -0.00026 -0.00220 -0.00067 0.00031 2.17165 A16 2.12023 0.00010 0.00159 -0.00146 -0.00147 2.11876 A17 2.00980 0.00038 0.01265 0.00294 0.01948 2.02928 A18 1.84870 -0.00025 -0.01912 -0.00443 -0.02441 1.82430 A19 2.15393 0.00016 0.00005 0.00068 0.00010 2.15403 A20 2.15218 -0.00027 0.00142 -0.00100 0.00139 2.15357 A21 1.97708 0.00011 -0.00148 0.00032 -0.00149 1.97559 A22 1.58864 0.00011 0.01909 -0.00022 0.01723 1.60587 A23 1.59322 -0.00010 0.03579 0.00163 0.03797 1.63120 A24 2.15750 -0.00036 -0.00155 -0.00002 -0.00122 2.15628 A25 2.15132 0.00009 -0.00038 0.00011 -0.00035 2.15097 A26 1.97433 0.00028 0.00192 -0.00009 0.00155 1.97587 D1 -2.20064 -0.00009 -0.03033 -0.00896 -0.04016 -2.24080 D2 -2.12237 -0.00016 -0.03840 -0.01046 -0.04850 -2.17087 D3 0.94105 -0.00020 -0.03053 -0.00758 -0.03924 0.90181 D4 1.01932 -0.00027 -0.03860 -0.00907 -0.04758 0.97174 D5 -3.14053 0.00007 0.00063 -0.00199 -0.00091 -3.14144 D6 0.00222 -0.00008 0.00041 -0.00196 -0.00189 0.00034 D7 0.00117 -0.00004 0.00041 -0.00046 0.00011 0.00128 D8 -3.13926 -0.00020 0.00019 -0.00043 -0.00087 -3.14013 D9 -1.69096 -0.00021 -0.00496 -0.00239 -0.00744 -1.69840 D10 2.15058 0.00009 -0.00630 0.00088 -0.00276 2.14782 D11 -1.68259 0.00011 -0.06317 -0.01172 -0.07377 -1.75636 D12 -1.77300 0.00027 -0.04968 -0.00847 -0.05716 -1.83017 D13 1.46005 -0.00003 -0.06337 -0.01169 -0.07465 1.38540 D14 1.36964 0.00013 -0.04988 -0.00844 -0.05805 1.31159 D15 1.95111 -0.00005 0.03804 0.00807 0.04346 1.99457 D16 -2.18001 0.00004 0.03843 0.00823 0.04651 -2.13350 D17 0.83191 0.00003 -0.02836 -0.00276 -0.02994 0.80196 D18 -2.29629 -0.00001 -0.02863 -0.00203 -0.03004 -2.32633 D19 -2.29183 0.00008 -0.03054 -0.00363 -0.03246 -2.32428 D20 0.86317 0.00004 -0.03081 -0.00290 -0.03255 0.83061 D21 1.60889 -0.00008 0.05020 0.00542 0.05594 1.66483 D22 -3.13227 0.00009 -0.00189 0.00259 0.00155 -3.13072 D23 -0.00045 -0.00003 -0.00501 0.00361 -0.00089 -0.00133 D24 -1.55180 -0.00013 0.05252 0.00638 0.05864 -1.49316 D25 -0.00978 0.00004 0.00042 0.00355 0.00425 -0.00552 D26 3.12205 -0.00009 -0.00269 0.00457 0.00181 3.12386 D27 0.82255 0.00031 0.00475 0.00470 0.01370 0.83625 D28 -0.01252 0.00012 0.00417 -0.00277 0.00028 -0.01224 D29 3.12922 0.00004 -0.00209 -0.00025 -0.00097 3.12825 D30 -2.30470 0.00026 0.00448 0.00546 0.01358 -2.29112 D31 -3.13976 0.00007 0.00389 -0.00202 0.00015 -3.13961 D32 0.00197 -0.00001 -0.00236 0.00050 -0.00109 0.00088 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.124020 0.001800 NO RMS Displacement 0.033698 0.001200 NO Predicted change in Energy=-1.893673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691708 -0.710611 -0.552538 2 1 0 -2.016683 -1.357133 -1.095638 3 1 0 -3.648726 -1.170066 -0.343831 4 6 0 -2.370152 0.522160 -0.184113 5 1 0 -3.035044 1.180114 0.359595 6 1 0 -1.409164 0.969449 -0.400942 7 6 0 1.645533 0.757418 -0.275590 8 1 0 2.052609 1.081453 -1.237981 9 6 0 1.837575 -0.673087 0.013200 10 1 0 2.847612 -1.039944 -0.192211 11 6 0 0.882957 -1.484938 0.470827 12 1 0 -0.125624 -1.157957 0.682985 13 6 0 1.046841 1.615542 0.552224 14 1 0 0.641634 1.333695 1.514742 15 1 0 0.928113 2.666214 0.331518 16 1 0 1.039396 -2.535869 0.665938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081021 0.000000 3 H 1.081916 1.806591 0.000000 4 C 1.326220 2.118386 2.126944 0.000000 5 H 2.127136 3.097157 2.528786 1.081944 0.000000 6 H 2.119080 2.502931 3.097810 1.081933 1.807286 7 C 4.587316 4.307624 5.634628 4.023610 4.742355 8 H 5.117603 4.746167 6.194680 4.580858 5.333497 9 C 4.564633 4.068507 5.520323 4.378643 5.224630 10 H 5.560787 4.957636 6.499410 5.446585 6.311797 11 C 3.798037 3.298190 4.615080 3.878157 4.739789 12 H 2.882953 2.603704 3.669706 2.934716 3.746449 13 C 4.539630 4.575744 5.532711 3.662447 4.109561 14 H 4.423121 4.595790 5.303801 3.551838 3.856930 15 H 5.028679 5.186128 6.010042 3.967543 4.232717 16 H 4.328670 3.719165 4.986336 4.658234 5.522991 6 7 8 9 10 6 H 0.000000 7 C 3.064611 0.000000 8 H 3.563292 1.094032 0.000000 9 C 3.662069 1.471945 2.165665 0.000000 10 H 4.711832 2.163898 2.495193 1.094053 0.000000 11 C 3.469555 2.483308 3.297646 1.334099 2.120733 12 H 2.710761 2.779303 3.667392 2.130226 3.101617 13 C 2.712550 1.334199 2.121710 2.480651 3.293716 14 H 2.829893 2.131947 3.103539 2.777062 3.662538 15 H 2.979661 2.127622 2.497856 3.475540 4.206468 16 H 4.406919 3.478450 4.211475 2.129111 2.498771 11 12 13 14 15 11 C 0.000000 12 H 1.081278 0.000000 13 C 3.105876 3.013980 0.000000 14 H 3.015408 2.736573 1.081698 0.000000 15 H 4.153735 3.982233 1.080147 1.804909 0.000000 16 H 1.080277 1.804496 4.152975 3.981483 5.214009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.772209 -0.496438 -0.256894 2 1 0 -2.213893 -1.212975 -0.842951 3 1 0 -3.736377 -0.866365 0.065716 4 6 0 -2.313118 0.713847 0.031732 5 1 0 -2.860387 1.440918 0.616938 6 1 0 -1.346877 1.071096 -0.298921 7 6 0 1.676075 0.601686 -0.481301 8 1 0 2.004462 0.863293 -1.491562 9 6 0 1.779121 -0.831600 -0.162404 10 1 0 2.728142 -1.289091 -0.457385 11 6 0 0.814621 -1.545914 0.420106 12 1 0 -0.135527 -1.128078 0.723083 13 6 0 1.240912 1.530196 0.372273 14 1 0 0.917863 1.310450 1.380947 15 1 0 1.186440 2.580764 0.127207 16 1 0 0.903739 -2.600669 0.635855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3147450 1.6175940 1.2596880 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5319206293 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001814 0.001031 0.005656 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706446201727E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0034 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 -0.000916911 -0.001258139 0.000006135 2 1 -0.000008067 -0.000935950 -0.000541437 3 1 0.000308159 0.000157570 -0.000065844 4 6 -0.000421858 0.001264980 0.000674256 5 1 0.000181802 -0.000280146 -0.000239490 6 1 0.000891539 0.000946589 0.000156958 7 6 -0.000788048 -0.000041410 0.001100526 8 1 -0.000032048 -0.000101507 0.000121874 9 6 -0.000548743 -0.000533920 0.000225100 10 1 -0.000067780 0.000029990 -0.000124839 11 6 0.001252041 0.001289564 -0.000138288 12 1 -0.000690139 0.000265551 -0.000079981 13 6 0.000465442 -0.000778851 -0.000626458 14 1 0.000143342 -0.000197624 -0.000263250 15 1 0.000024636 -0.000046980 -0.000030820 16 1 0.000206633 0.000220285 -0.000174442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289564 RMS 0.000570547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721565 RMS 0.000394968 Search for a local minimum. Step number 47 out of a maximum of 86 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 44 45 46 47 DE= -2.63D-05 DEPred=-1.89D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.3945D+00 8.3232D-01 Trust test= 1.39D+00 RLast= 2.77D-01 DXMaxT set to 8.32D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 ITU= 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00052 0.00086 0.00157 0.00788 Eigenvalues --- 0.01007 0.01558 0.01777 0.01909 0.02267 Eigenvalues --- 0.02448 0.02559 0.02859 0.03097 0.04032 Eigenvalues --- 0.04445 0.06138 0.09538 0.10563 0.13731 Eigenvalues --- 0.14157 0.14936 0.15559 0.16044 0.16076 Eigenvalues --- 0.16209 0.17221 0.19735 0.29820 0.32833 Eigenvalues --- 0.34071 0.34596 0.35172 0.35376 0.35780 Eigenvalues --- 0.35871 0.36329 0.39321 0.43548 0.68347 Eigenvalues --- 0.85541 1.13130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.33409698D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86540 -0.21665 4.21258 -8.21218 4.35086 Iteration 1 RMS(Cart)= 0.03237162 RMS(Int)= 0.00170472 Iteration 2 RMS(Cart)= 0.00101418 RMS(Int)= 0.00127627 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00127626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04283 0.00060 0.00045 0.00013 0.00003 2.04286 R2 2.04452 -0.00035 -0.00035 0.00029 -0.00006 2.04446 R3 2.50619 0.00172 0.00104 0.00106 0.00073 2.50692 R4 6.23268 0.00027 0.04655 0.04858 0.09805 6.33072 R5 4.92029 -0.00007 0.01655 0.05504 0.06952 4.98981 R6 2.04458 -0.00040 -0.00036 0.00019 -0.00017 2.04441 R7 2.04456 0.00086 0.00229 -0.00022 0.00111 2.04566 R8 5.12598 -0.00021 -0.04429 0.02012 -0.02460 5.10138 R9 5.34772 -0.00009 -0.11468 0.02406 -0.09142 5.25630 R10 2.06742 -0.00015 0.00048 -0.00013 0.00035 2.06777 R11 2.78157 -0.00089 -0.00174 0.00044 -0.00042 2.78115 R12 2.52127 -0.00131 -0.00149 0.00034 -0.00039 2.52088 R13 2.06746 -0.00005 -0.00058 0.00029 -0.00029 2.06717 R14 2.52108 -0.00142 -0.00218 0.00009 -0.00111 2.51997 R15 2.04332 0.00061 0.00190 -0.00019 0.00039 2.04371 R16 2.04143 -0.00022 -0.00089 0.00052 -0.00037 2.04106 R17 2.04411 -0.00023 0.00001 -0.00037 -0.00002 2.04410 R18 2.04118 -0.00004 -0.00019 0.00024 0.00005 2.04123 A1 1.97717 0.00006 -0.00343 -0.00020 -0.00202 1.97515 A2 2.14610 -0.00011 0.00586 0.00060 0.00323 2.14934 A3 2.15991 0.00005 -0.00243 -0.00039 -0.00121 2.15870 A4 1.91085 -0.00036 -0.01815 -0.00918 -0.02744 1.88342 A5 1.63542 -0.00047 -0.01175 -0.00751 -0.02028 1.61514 A6 2.16021 -0.00003 -0.00296 -0.00036 -0.00151 2.15870 A7 2.14596 -0.00009 0.00743 0.00004 0.00384 2.14980 A8 1.97702 0.00012 -0.00447 0.00032 -0.00233 1.97469 A9 2.55396 -0.00021 0.04473 0.00893 0.05273 2.60669 A10 2.16666 -0.00018 0.03491 0.01009 0.04556 2.21222 A11 1.99532 -0.00007 -0.00161 0.00117 -0.00061 1.99471 A12 2.12030 0.00005 0.00039 -0.00017 0.00003 2.12033 A13 2.16745 0.00002 0.00123 -0.00100 0.00059 2.16804 A14 1.99269 -0.00002 0.00070 0.00117 0.00066 1.99336 A15 2.17165 -0.00004 -0.00341 -0.00052 -0.00147 2.17018 A16 2.11876 0.00006 0.00270 -0.00066 0.00080 2.11956 A17 2.02928 0.00055 0.01728 0.00048 0.02048 2.04975 A18 1.82430 -0.00029 -0.01050 -0.00188 -0.01240 1.81189 A19 2.15403 0.00024 -0.00002 0.00088 -0.00007 2.15396 A20 2.15357 -0.00042 0.00066 -0.00125 0.00067 2.15424 A21 1.97559 0.00018 -0.00065 0.00036 -0.00061 1.97498 A22 1.60587 0.00003 0.01149 -0.00587 0.00549 1.61137 A23 1.63120 -0.00006 0.02817 0.00295 0.03073 1.66193 A24 2.15628 -0.00022 -0.00052 -0.00040 -0.00014 2.15614 A25 2.15097 0.00008 -0.00085 0.00070 -0.00093 2.15004 A26 1.97587 0.00014 0.00136 -0.00029 0.00105 1.97693 D1 -2.24080 -0.00014 -0.03528 -0.01018 -0.04617 -2.28698 D2 -2.17087 -0.00021 -0.04282 -0.01093 -0.05318 -2.22406 D3 0.90181 -0.00028 -0.03566 -0.00926 -0.04571 0.85610 D4 0.97174 -0.00035 -0.04320 -0.01001 -0.05272 0.91901 D5 -3.14144 0.00011 0.00057 -0.00160 -0.00086 3.14089 D6 0.00034 -0.00011 0.00099 -0.00145 -0.00056 -0.00022 D7 0.00128 -0.00005 0.00016 -0.00058 -0.00035 0.00093 D8 -3.14013 -0.00026 0.00058 -0.00043 -0.00005 -3.14018 D9 -1.69840 -0.00017 0.00672 -0.00234 0.00361 -1.69479 D10 2.14782 0.00022 -0.00755 0.00105 -0.00425 2.14357 D11 -1.75636 0.00024 -0.06125 -0.02130 -0.08269 -1.83905 D12 -1.83017 0.00030 -0.05231 -0.01457 -0.06597 -1.89614 D13 1.38540 0.00004 -0.06086 -0.02117 -0.08243 1.30298 D14 1.31159 0.00010 -0.05193 -0.01443 -0.06570 1.24589 D15 1.99457 -0.00012 0.02964 0.01523 0.04244 2.03701 D16 -2.13350 -0.00004 0.02875 0.01561 0.04508 -2.08842 D17 0.80196 0.00011 0.00217 0.00303 0.00589 0.80785 D18 -2.32633 0.00005 0.00255 0.00330 0.00615 -2.32017 D19 -2.32428 0.00023 0.00112 0.00272 0.00514 -2.31915 D20 0.83061 0.00018 0.00150 0.00299 0.00540 0.83601 D21 1.66483 -0.00001 0.03722 0.00190 0.03892 1.70375 D22 -3.13072 0.00012 -0.00187 0.00144 0.00051 -3.13021 D23 -0.00133 0.00004 -0.00389 0.00218 -0.00152 -0.00285 D24 -1.49316 -0.00015 0.03833 0.00224 0.03972 -1.45344 D25 -0.00552 -0.00002 -0.00077 0.00178 0.00131 -0.00422 D26 3.12386 -0.00010 -0.00279 0.00252 -0.00072 3.12314 D27 0.83625 0.00042 -0.01569 0.00437 -0.00799 0.82826 D28 -0.01224 0.00017 0.00292 -0.00163 0.00016 -0.01208 D29 3.12825 0.00013 -0.00264 0.00022 -0.00149 3.12676 D30 -2.29112 0.00036 -0.01526 0.00464 -0.00770 -2.29883 D31 -3.13961 0.00011 0.00336 -0.00135 0.00044 -3.13917 D32 0.00088 0.00007 -0.00220 0.00049 -0.00121 -0.00033 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.091189 0.001800 NO RMS Displacement 0.032748 0.001200 NO Predicted change in Energy=-2.488076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721584 -0.717908 -0.566043 2 1 0 -2.064938 -1.370560 -1.124166 3 1 0 -3.693831 -1.153042 -0.376659 4 6 0 -2.365765 0.493544 -0.159031 5 1 0 -3.015833 1.153964 0.399243 6 1 0 -1.390756 0.921421 -0.354290 7 6 0 1.663443 0.763941 -0.275558 8 1 0 2.083874 1.081304 -1.234633 9 6 0 1.847382 -0.665444 0.022753 10 1 0 2.859955 -1.035658 -0.162312 11 6 0 0.882069 -1.471769 0.465771 12 1 0 -0.129478 -1.140505 0.657203 13 6 0 1.056530 1.628323 0.539329 14 1 0 0.638609 1.353114 1.498315 15 1 0 0.945187 2.678146 0.310750 16 1 0 1.030305 -2.522435 0.667515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.081883 1.805373 0.000000 4 C 1.326606 2.120582 2.126586 0.000000 5 H 2.126562 3.098096 2.526654 1.081856 0.000000 6 H 2.122108 2.510061 3.099686 1.082519 1.806312 7 C 4.637750 4.379162 5.690820 4.039952 4.743743 8 H 5.174612 4.820424 6.253823 4.615373 5.355543 9 C 4.607047 4.137495 5.576946 4.373432 5.206039 10 H 5.605136 5.029105 6.558341 5.444871 6.295607 11 C 3.823515 3.350074 4.663704 3.847241 4.700270 12 H 2.897228 2.640493 3.711285 2.887444 3.696238 13 C 4.582663 4.637249 5.580408 3.672538 4.102289 14 H 4.454392 4.648115 5.344753 3.537219 3.821330 15 H 5.074166 5.245175 6.055660 3.994444 4.245072 16 H 4.342195 3.757322 5.028220 4.616557 5.473492 6 7 8 9 10 6 H 0.000000 7 C 3.059270 0.000000 8 H 3.587983 1.094215 0.000000 9 C 3.625719 1.471721 2.165197 0.000000 10 H 4.683541 2.164029 2.496738 1.093898 0.000000 11 C 3.400822 2.481635 3.294524 1.333512 2.120546 12 H 2.620205 2.776963 3.662568 2.129832 3.101502 13 C 2.699532 1.333994 2.121699 2.480658 3.292633 14 H 2.781515 2.131674 3.103494 2.777227 3.660368 15 H 2.997498 2.126930 2.496942 3.475125 4.205052 16 H 4.331947 3.477142 4.208932 2.128790 2.499348 11 12 13 14 15 11 C 0.000000 12 H 1.081485 0.000000 13 C 3.105868 3.014452 0.000000 14 H 3.017512 2.741453 1.081689 0.000000 15 H 4.153289 3.982089 1.080173 1.805550 0.000000 16 H 1.080080 1.804144 4.152819 3.982905 5.213499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.810546 -0.469047 -0.269659 2 1 0 -2.280386 -1.198806 -0.865496 3 1 0 -3.794337 -0.801249 0.034100 4 6 0 -2.301431 0.713113 0.051559 5 1 0 -2.824330 1.449960 0.646577 6 1 0 -1.316204 1.037654 -0.258036 7 6 0 1.700929 0.584419 -0.483009 8 1 0 2.046790 0.831041 -1.491406 9 6 0 1.779408 -0.846804 -0.149235 10 1 0 2.727610 -1.319562 -0.421314 11 6 0 0.793998 -1.541547 0.420461 12 1 0 -0.156196 -1.107451 0.700286 13 6 0 1.266834 1.527415 0.354762 14 1 0 0.927426 1.322480 1.361169 15 1 0 1.231718 2.575988 0.097788 16 1 0 0.862753 -2.595350 0.647055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482792 1.5978301 1.2495958 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4464877074 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001732 0.000119 0.005042 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706165441424E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0034 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 -0.000719402 -0.000733143 0.000055411 2 1 0.000096753 -0.000668741 -0.000461964 3 1 0.000232185 0.000145508 -0.000026541 4 6 -0.000343160 0.000866922 0.000526572 5 1 0.000102115 -0.000225037 -0.000179030 6 1 0.000629303 0.000559058 0.000040268 7 6 -0.000603993 0.000032104 0.000731509 8 1 -0.000044303 -0.000078515 0.000167071 9 6 -0.000170418 -0.000225890 0.000090992 10 1 0.000006781 0.000023842 -0.000142098 11 6 0.000625739 0.000808315 0.000046747 12 1 -0.000641170 0.000197068 -0.000053375 13 6 0.000523868 -0.000631006 -0.000454282 14 1 0.000120969 -0.000146503 -0.000258151 15 1 -0.000070108 -0.000032716 0.000023199 16 1 0.000254840 0.000108734 -0.000106329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866922 RMS 0.000392007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067826 RMS 0.000275079 Search for a local minimum. Step number 48 out of a maximum of 86 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 45 46 47 48 DE= -2.81D-05 DEPred=-2.49D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.3998D+00 7.9585D-01 Trust test= 1.13D+00 RLast= 2.65D-01 DXMaxT set to 8.32D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 ITU= 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00057 0.00082 0.00158 0.00775 Eigenvalues --- 0.01045 0.01516 0.01757 0.01897 0.02258 Eigenvalues --- 0.02437 0.02553 0.02840 0.03053 0.03992 Eigenvalues --- 0.04503 0.06178 0.09732 0.10413 0.13503 Eigenvalues --- 0.14117 0.14695 0.15507 0.16001 0.16059 Eigenvalues --- 0.16294 0.17218 0.19733 0.29102 0.32739 Eigenvalues --- 0.33846 0.34560 0.34813 0.35200 0.35775 Eigenvalues --- 0.35886 0.36232 0.38920 0.41682 0.67412 Eigenvalues --- 0.85569 1.06337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-6.99065188D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.90408 -2.83751 1.74619 -1.09921 0.28644 Iteration 1 RMS(Cart)= 0.02523978 RMS(Int)= 0.00104103 Iteration 2 RMS(Cart)= 0.00084589 RMS(Int)= 0.00058437 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00058437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04286 0.00053 0.00064 -0.00003 0.00057 2.04343 R2 2.04446 -0.00027 -0.00068 0.00037 -0.00031 2.04415 R3 2.50692 0.00107 0.00053 0.00067 0.00044 2.50736 R4 6.33072 0.00021 0.05630 0.04311 0.10012 6.43084 R5 4.98981 -0.00007 0.06387 0.05069 0.11468 5.10449 R6 2.04441 -0.00029 -0.00082 0.00038 -0.00044 2.04398 R7 2.04566 0.00062 0.00157 -0.00035 0.00042 2.04609 R8 5.10138 -0.00010 -0.01204 0.01123 -0.00163 5.09974 R9 5.25630 -0.00007 -0.05899 0.02188 -0.03719 5.21911 R10 2.06777 -0.00019 0.00028 -0.00026 0.00002 2.06779 R11 2.78115 -0.00067 0.00000 -0.00098 -0.00069 2.78045 R12 2.52088 -0.00106 -0.00018 -0.00070 -0.00068 2.52020 R13 2.06717 0.00002 -0.00073 0.00039 -0.00035 2.06682 R14 2.51997 -0.00068 -0.00077 -0.00025 -0.00033 2.51964 R15 2.04371 0.00056 0.00053 0.00081 0.00146 2.04518 R16 2.04106 -0.00009 -0.00069 0.00048 -0.00021 2.04084 R17 2.04410 -0.00023 -0.00019 -0.00017 -0.00044 2.04366 R18 2.04123 -0.00003 -0.00009 0.00003 -0.00006 2.04118 A1 1.97515 0.00008 -0.00242 0.00015 -0.00143 1.97372 A2 2.14934 -0.00008 0.00358 0.00022 0.00212 2.15145 A3 2.15870 0.00000 -0.00116 -0.00037 -0.00069 2.15801 A4 1.88342 -0.00026 -0.01721 -0.01020 -0.02769 1.85572 A5 1.61514 -0.00036 -0.01674 -0.00916 -0.02560 1.58954 A6 2.15870 -0.00004 -0.00141 -0.00025 -0.00044 2.15826 A7 2.14980 -0.00009 0.00400 -0.00018 0.00138 2.15118 A8 1.97469 0.00013 -0.00258 0.00043 -0.00094 1.97375 A9 2.60669 -0.00012 0.02895 0.00806 0.03664 2.64333 A10 2.21222 -0.00008 0.02510 0.00889 0.03345 2.24567 A11 1.99471 -0.00001 -0.00129 0.00123 0.00006 1.99477 A12 2.12033 0.00005 -0.00014 0.00036 0.00031 2.12064 A13 2.16804 -0.00005 0.00145 -0.00160 -0.00036 2.16768 A14 1.99336 -0.00004 0.00046 0.00080 0.00104 1.99440 A15 2.17018 -0.00005 -0.00135 -0.00116 -0.00207 2.16811 A16 2.11956 0.00009 0.00089 0.00036 0.00102 2.12059 A17 2.04975 0.00034 0.00494 -0.00248 0.00304 2.05279 A18 1.81189 -0.00011 -0.01052 -0.00046 -0.01169 1.80021 A19 2.15396 0.00023 -0.00030 0.00158 0.00153 2.15549 A20 2.15424 -0.00038 0.00115 -0.00201 -0.00119 2.15305 A21 1.97498 0.00015 -0.00086 0.00043 -0.00035 1.97463 A22 1.61137 0.00005 0.00393 -0.00943 -0.00659 1.60478 A23 1.66193 -0.00010 0.02190 0.00295 0.02568 1.68761 A24 2.15614 -0.00019 -0.00089 -0.00029 -0.00134 2.15480 A25 2.15004 0.00011 -0.00040 0.00072 0.00078 2.15082 A26 1.97693 0.00008 0.00126 -0.00042 0.00055 1.97748 D1 -2.28698 -0.00008 -0.02573 -0.00907 -0.03494 -2.32192 D2 -2.22406 -0.00011 -0.02917 -0.00904 -0.03839 -2.26244 D3 0.85610 -0.00019 -0.02520 -0.00910 -0.03453 0.82156 D4 0.91901 -0.00022 -0.02864 -0.00906 -0.03798 0.88103 D5 3.14089 0.00009 -0.00106 -0.00004 -0.00094 3.13995 D6 -0.00022 -0.00004 -0.00036 -0.00093 -0.00154 -0.00177 D7 0.00093 -0.00002 -0.00048 -0.00007 -0.00049 0.00044 D8 -3.14018 -0.00016 0.00022 -0.00096 -0.00109 -3.14127 D9 -1.69479 -0.00019 -0.00751 -0.00461 -0.01144 -1.70623 D10 2.14357 0.00017 -0.00149 0.00143 0.00008 2.14365 D11 -1.83905 0.00015 -0.06018 -0.02784 -0.08733 -1.92639 D12 -1.89614 0.00023 -0.04219 -0.01778 -0.05967 -1.95581 D13 1.30298 0.00003 -0.05955 -0.02865 -0.08788 1.21509 D14 1.24589 0.00011 -0.04156 -0.01858 -0.06022 1.18567 D15 2.03701 -0.00005 0.03774 0.02205 0.05978 2.09679 D16 -2.08842 0.00006 0.04137 0.02181 0.06252 -2.02590 D17 0.80785 0.00006 -0.01203 0.00432 -0.00715 0.80071 D18 -2.32017 0.00003 -0.01234 0.00493 -0.00690 -2.32707 D19 -2.31915 0.00016 -0.01327 0.00481 -0.00795 -2.32710 D20 0.83601 0.00013 -0.01358 0.00542 -0.00771 0.82830 D21 1.70375 -0.00001 0.02610 -0.00105 0.02572 1.72947 D22 -3.13021 0.00008 -0.00005 -0.00023 -0.00022 -3.13043 D23 -0.00285 0.00006 -0.00276 0.00159 -0.00088 -0.00373 D24 -1.45344 -0.00012 0.02742 -0.00156 0.02658 -1.42686 D25 -0.00422 -0.00003 0.00127 -0.00075 0.00064 -0.00358 D26 3.12314 -0.00004 -0.00144 0.00108 -0.00002 3.12312 D27 0.82826 0.00031 0.01007 0.00588 0.01675 0.84501 D28 -0.01208 0.00012 0.00190 0.00002 0.00199 -0.01009 D29 3.12676 0.00009 -0.00051 -0.00087 -0.00111 3.12565 D30 -2.29883 0.00028 0.00974 0.00652 0.01701 -2.28181 D31 -3.13917 0.00009 0.00157 0.00066 0.00225 -3.13692 D32 -0.00033 0.00006 -0.00084 -0.00022 -0.00084 -0.00117 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.085407 0.001800 NO RMS Displacement 0.025630 0.001200 NO Predicted change in Energy=-1.225184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745824 -0.724094 -0.583120 2 1 0 -2.104832 -1.381557 -1.154226 3 1 0 -3.729864 -1.137834 -0.408187 4 6 0 -2.361227 0.468089 -0.145756 5 1 0 -2.997444 1.131301 0.424586 6 1 0 -1.374470 0.876225 -0.324824 7 6 0 1.673871 0.770095 -0.276811 8 1 0 2.097682 1.084024 -1.235540 9 6 0 1.851611 -0.659035 0.024644 10 1 0 2.860851 -1.036096 -0.163695 11 6 0 0.882429 -1.456829 0.474083 12 1 0 -0.127553 -1.119357 0.667312 13 6 0 1.067721 1.637628 0.534697 14 1 0 0.646978 1.364179 1.492692 15 1 0 0.960360 2.687572 0.304908 16 1 0 1.024881 -2.507872 0.677422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.081720 1.804635 0.000000 4 C 1.326839 2.122249 2.126271 0.000000 5 H 2.126329 3.099010 2.525654 1.081625 0.000000 6 H 2.123288 2.513746 3.100205 1.082742 1.805747 7 C 4.675482 4.435996 5.732173 4.048505 4.737469 8 H 5.210998 4.873072 6.291381 4.631293 5.358971 9 C 4.637890 4.191088 5.618671 4.364338 5.184457 10 H 5.630992 5.075284 6.596034 5.434426 6.274019 11 C 3.849519 3.403055 4.706740 3.822409 4.664149 12 H 2.928337 2.701181 3.759479 2.858384 3.655223 13 C 4.622810 4.693936 5.622192 3.686261 4.098055 14 H 4.492326 4.702946 5.387965 3.540732 3.804852 15 H 5.115062 5.299273 6.094296 4.020217 4.254470 16 H 4.357643 3.797187 5.065882 4.582542 5.430157 6 7 8 9 10 6 H 0.000000 7 C 3.050566 0.000000 8 H 3.595612 1.094226 0.000000 9 C 3.589812 1.471353 2.164918 0.000000 10 H 4.649826 2.164266 2.495234 1.093715 0.000000 11 C 3.342901 2.479801 3.294782 1.333336 2.120833 12 H 2.553720 2.776063 3.664343 2.131199 3.102912 13 C 2.698668 1.333632 2.121565 2.479778 3.294218 14 H 2.761832 2.130395 3.102625 2.774833 3.661444 15 H 3.021419 2.127019 2.497569 3.474573 4.206799 16 H 4.267728 3.475172 4.208568 2.127862 2.498877 11 12 13 14 15 11 C 0.000000 12 H 1.082260 0.000000 13 C 3.100593 3.007862 0.000000 14 H 3.008503 2.729305 1.081459 0.000000 15 H 4.148585 3.975878 1.080144 1.805660 0.000000 16 H 1.079968 1.804489 4.148178 3.974954 5.209181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.842636 -0.445188 -0.280566 2 1 0 -2.337882 -1.184746 -0.886839 3 1 0 -3.840451 -0.744716 0.010583 4 6 0 -2.291492 0.710841 0.066331 5 1 0 -2.791006 1.455574 0.671123 6 1 0 -1.292015 1.004385 -0.228976 7 6 0 1.716433 0.570681 -0.488003 8 1 0 2.066886 0.808391 -1.496966 9 6 0 1.774796 -0.859727 -0.148286 10 1 0 2.713498 -1.349136 -0.423112 11 6 0 0.780598 -1.534361 0.429837 12 1 0 -0.162456 -1.084066 0.711212 13 6 0 1.293515 1.522339 0.345102 14 1 0 0.950248 1.324499 1.351372 15 1 0 1.272720 2.570463 0.084884 16 1 0 0.833182 -2.588156 0.660229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739542 1.5810996 1.2428747 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3781388515 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001227 -0.000486 0.004257 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706023869612E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0034 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 -0.000537157 -0.000499643 0.000016239 2 1 0.000112401 -0.000407735 -0.000293819 3 1 0.000115274 0.000116697 -0.000006173 4 6 -0.000223566 0.000483781 0.000407782 5 1 0.000008181 -0.000157976 -0.000113574 6 1 0.000527756 0.000459753 -0.000060108 7 6 -0.000274183 0.000028204 0.000219015 8 1 -0.000023270 -0.000035864 0.000159352 9 6 -0.000252276 -0.000129616 0.000086832 10 1 0.000037319 -0.000006700 -0.000108419 11 6 0.000203682 0.000435692 0.000023735 12 1 -0.000195835 0.000110567 -0.000085590 13 6 0.000363763 -0.000298793 -0.000175515 14 1 0.000032966 -0.000063793 -0.000070641 15 1 -0.000091774 -0.000035800 -0.000001071 16 1 0.000196721 0.000001228 0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537157 RMS 0.000235647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711872 RMS 0.000161007 Search for a local minimum. Step number 49 out of a maximum of 86 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 47 48 49 DE= -1.42D-05 DEPred=-1.23D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.3998D+00 7.7640D-01 Trust test= 1.16D+00 RLast= 2.59D-01 DXMaxT set to 8.32D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 ITU= 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00060 0.00092 0.00156 0.00766 Eigenvalues --- 0.01014 0.01506 0.01748 0.01890 0.02255 Eigenvalues --- 0.02430 0.02539 0.02771 0.03024 0.03907 Eigenvalues --- 0.04536 0.06234 0.09093 0.10345 0.13422 Eigenvalues --- 0.14053 0.14760 0.15476 0.15943 0.16063 Eigenvalues --- 0.16069 0.17233 0.19964 0.28828 0.32490 Eigenvalues --- 0.33840 0.34331 0.34631 0.35224 0.35639 Eigenvalues --- 0.35855 0.36107 0.38873 0.40558 0.65922 Eigenvalues --- 0.84236 1.13631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.78322124D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55847 -0.31439 -1.19412 1.50845 -0.55842 Iteration 1 RMS(Cart)= 0.02639626 RMS(Int)= 0.00134919 Iteration 2 RMS(Cart)= 0.00042553 RMS(Int)= 0.00131745 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00131745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 0.00038 0.00065 0.00007 0.00078 2.04421 R2 2.04415 -0.00015 -0.00084 0.00051 -0.00033 2.04382 R3 2.50736 0.00071 0.00073 -0.00002 -0.00082 2.50654 R4 6.43084 0.00010 -0.01724 0.00439 -0.01194 6.41890 R5 5.10449 0.00000 0.01233 0.04392 0.05692 5.16141 R6 2.04398 -0.00016 -0.00081 0.00046 -0.00035 2.04362 R7 2.04609 0.00055 0.00076 0.00043 -0.00055 2.04554 R8 5.09974 -0.00009 0.01227 -0.00474 0.00562 5.10536 R9 5.21911 -0.00002 0.05442 0.02770 0.08228 5.30139 R10 2.06779 -0.00016 -0.00068 0.00035 -0.00033 2.06746 R11 2.78045 -0.00029 -0.00006 0.00006 0.00069 2.78115 R12 2.52020 -0.00047 -0.00057 0.00056 0.00027 2.52047 R13 2.06682 0.00006 -0.00016 0.00031 0.00016 2.06698 R14 2.51964 -0.00038 -0.00007 -0.00036 0.00112 2.52076 R15 2.04518 0.00018 0.00062 -0.00057 0.00052 2.04570 R16 2.04084 0.00003 0.00026 0.00013 0.00039 2.04124 R17 2.04366 -0.00007 0.00009 -0.00011 -0.00038 2.04328 R18 2.04118 -0.00003 -0.00014 0.00009 -0.00005 2.04112 A1 1.97372 0.00010 -0.00004 -0.00009 0.00175 1.97547 A2 2.15145 -0.00006 0.00067 0.00059 -0.00252 2.14893 A3 2.15801 -0.00003 -0.00063 -0.00050 0.00077 2.15878 A4 1.85572 -0.00014 0.00298 -0.00662 -0.00414 1.85159 A5 1.58954 -0.00017 -0.00135 -0.01068 -0.01168 1.57786 A6 2.15826 -0.00010 -0.00083 -0.00069 0.00128 2.15954 A7 2.15118 -0.00002 0.00090 0.00067 -0.00401 2.14717 A8 1.97375 0.00012 -0.00008 0.00002 0.00273 1.97648 A9 2.64333 -0.00009 -0.01820 -0.00413 -0.02281 2.62052 A10 2.24567 -0.00008 -0.01374 -0.00300 -0.01842 2.22725 A11 1.99477 0.00003 -0.00028 0.00073 0.00086 1.99563 A12 2.12064 0.00003 0.00045 -0.00065 0.00018 2.12083 A13 2.16768 -0.00006 -0.00018 -0.00008 -0.00105 2.16663 A14 1.99440 -0.00006 -0.00034 0.00075 0.00009 1.99449 A15 2.16811 0.00005 -0.00058 0.00021 0.00029 2.16840 A16 2.12059 0.00001 0.00092 -0.00094 -0.00037 2.12022 A17 2.05279 0.00017 -0.01722 -0.01468 -0.03058 2.02222 A18 1.80021 -0.00003 0.00623 -0.00061 0.00416 1.80437 A19 2.15549 0.00007 0.00068 -0.00071 0.00078 2.15628 A20 2.15305 -0.00020 -0.00090 0.00029 -0.00131 2.15173 A21 1.97463 0.00013 0.00021 0.00043 0.00053 1.97516 A22 1.60478 -0.00004 -0.01237 -0.01432 -0.02974 1.57504 A23 1.68761 -0.00005 -0.00952 -0.00068 -0.00822 1.67939 A24 2.15480 -0.00006 -0.00044 -0.00008 -0.00141 2.15340 A25 2.15082 0.00006 0.00105 -0.00013 0.00203 2.15285 A26 1.97748 0.00000 -0.00060 0.00021 -0.00060 1.97687 D1 -2.32192 -0.00005 0.01465 0.00105 0.01535 -2.30656 D2 -2.26244 -0.00008 0.01886 0.00362 0.02145 -2.24100 D3 0.82156 -0.00010 0.01445 0.00155 0.01545 0.83701 D4 0.88103 -0.00013 0.01866 0.00412 0.02154 0.90258 D5 3.13995 0.00005 -0.00001 -0.00056 -0.00042 3.13953 D6 -0.00177 -0.00002 0.00021 -0.00056 -0.00129 -0.00305 D7 0.00044 -0.00001 -0.00023 0.00000 -0.00032 0.00012 D8 -3.14127 -0.00008 -0.00002 -0.00001 -0.00119 3.14073 D9 -1.70623 -0.00007 -0.00992 -0.01054 -0.01905 -1.72527 D10 2.14365 0.00010 0.00253 0.00393 0.00701 2.15067 D11 -1.92639 0.00011 0.00494 -0.00789 -0.00074 -1.92713 D12 -1.95581 0.00012 0.01124 -0.00244 0.00860 -1.94721 D13 1.21509 0.00004 0.00513 -0.00790 -0.00152 1.21357 D14 1.18567 0.00006 0.01144 -0.00244 0.00781 1.19349 D15 2.09679 -0.00003 0.00668 0.01186 0.01808 2.11487 D16 -2.02590 0.00002 0.00678 0.00930 0.01490 -2.01101 D17 0.80071 0.00005 -0.00209 -0.00601 -0.00723 0.79347 D18 -2.32707 0.00002 -0.00215 -0.00675 -0.00819 -2.33527 D19 -2.32710 0.00011 -0.00154 -0.00576 -0.00673 -2.33383 D20 0.82830 0.00009 -0.00160 -0.00651 -0.00769 0.82062 D21 1.72947 0.00002 -0.01994 -0.00890 -0.02782 1.70165 D22 -3.13043 0.00004 -0.00126 0.00110 -0.00035 -3.13078 D23 -0.00373 0.00009 -0.00049 0.00152 0.00166 -0.00207 D24 -1.42686 -0.00005 -0.02053 -0.00915 -0.02835 -1.45522 D25 -0.00358 -0.00003 -0.00185 0.00086 -0.00088 -0.00446 D26 3.12312 0.00002 -0.00108 0.00127 0.00112 3.12425 D27 0.84501 0.00018 0.01395 0.02174 0.03634 0.88135 D28 -0.01009 0.00011 0.00162 0.00060 0.00271 -0.00739 D29 3.12565 0.00010 0.00049 0.00170 0.00288 3.12853 D30 -2.28181 0.00016 0.01388 0.02093 0.03530 -2.24651 D31 -3.13692 0.00008 0.00156 -0.00021 0.00167 -3.13524 D32 -0.00117 0.00007 0.00043 0.00089 0.00185 0.00067 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.102135 0.001800 NO RMS Displacement 0.026525 0.001200 NO Predicted change in Energy=-5.669032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730289 -0.723742 -0.590871 2 1 0 -2.086362 -1.380935 -1.159762 3 1 0 -3.711509 -1.141038 -0.409738 4 6 0 -2.349357 0.472831 -0.163720 5 1 0 -2.985293 1.138366 0.403871 6 1 0 -1.363857 0.879732 -0.350594 7 6 0 1.651335 0.769731 -0.280513 8 1 0 2.049577 1.086152 -1.249135 9 6 0 1.834954 -0.660716 0.012851 10 1 0 2.836216 -1.040534 -0.209877 11 6 0 0.879222 -1.456783 0.494743 12 1 0 -0.123647 -1.117980 0.721359 13 6 0 1.068542 1.635386 0.550120 14 1 0 0.673628 1.357758 1.517634 15 1 0 0.954265 2.686265 0.328210 16 1 0 1.027744 -2.508055 0.693606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081750 0.000000 3 H 1.081544 1.805877 0.000000 4 C 1.326406 2.120782 2.126160 0.000000 5 H 2.126495 3.098371 2.526861 1.081439 0.000000 6 H 2.120377 2.507466 3.098141 1.082451 1.806976 7 C 4.639549 4.401002 5.694544 4.013393 4.701339 8 H 5.153265 4.816689 6.233384 4.572188 5.299535 9 C 4.605421 4.155774 5.583238 4.338729 5.159882 10 H 5.588515 5.024931 6.551546 5.402090 6.246140 11 C 3.839853 3.396737 4.689625 3.818469 4.655913 12 H 2.944818 2.731302 3.762003 2.875384 3.657993 13 C 4.615026 4.687783 5.610592 3.680100 4.086808 14 H 4.512769 4.720851 5.402607 3.570502 3.830967 15 H 5.103802 5.291653 6.079660 4.006895 4.233419 16 H 4.353903 3.795132 5.054367 4.585358 5.429991 6 7 8 9 10 6 H 0.000000 7 C 3.018012 0.000000 8 H 3.535749 1.094051 0.000000 9 C 3.568959 1.471719 2.165691 0.000000 10 H 4.620373 2.164716 2.494324 1.093798 0.000000 11 C 3.347432 2.480836 3.298084 1.333930 2.121222 12 H 2.584194 2.778085 3.669324 2.132415 3.103866 13 C 2.701641 1.333775 2.121652 2.479542 3.295878 14 H 2.805375 2.129558 3.101938 2.772596 3.662361 15 H 3.016294 2.128274 2.499618 3.475248 4.209550 16 H 4.276355 3.475868 4.211497 2.127834 2.498093 11 12 13 14 15 11 C 0.000000 12 H 1.082537 0.000000 13 C 3.098454 3.005272 0.000000 14 H 3.001702 2.720106 1.081258 0.000000 15 H 4.147073 3.973505 1.080117 1.805109 0.000000 16 H 1.080175 1.805209 4.146125 3.968492 5.207675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.827982 -0.445425 -0.276992 2 1 0 -2.323182 -1.184165 -0.884959 3 1 0 -3.821442 -0.748714 0.024322 4 6 0 -2.279060 0.714294 0.059299 5 1 0 -2.775233 1.460421 0.664789 6 1 0 -1.283092 1.006629 -0.247763 7 6 0 1.693211 0.572557 -0.495942 8 1 0 2.012936 0.816765 -1.513334 9 6 0 1.757379 -0.860603 -0.167472 10 1 0 2.682622 -1.352756 -0.480690 11 6 0 0.782688 -1.534640 0.444916 12 1 0 -0.148007 -1.082962 0.763793 13 6 0 1.299567 1.519140 0.357276 14 1 0 0.987069 1.313089 1.371675 15 1 0 1.272099 2.569600 0.107413 16 1 0 0.841415 -2.589845 0.668239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3491651 1.5967567 1.2544673 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4800685792 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000483 -0.001305 0.000290 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706017511954E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0034 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 -0.000650124 -0.001131508 -0.000261019 2 1 -0.000096744 -0.000482496 -0.000198702 3 1 0.000088077 0.000052619 -0.000049407 4 6 -0.000035861 0.000802918 0.000543890 5 1 0.000037833 -0.000113254 -0.000099695 6 1 0.000693473 0.000843362 0.000059316 7 6 -0.000319858 -0.000116213 0.000382663 8 1 -0.000007874 -0.000063780 0.000126536 9 6 -0.000776485 -0.000250778 0.000300932 10 1 -0.000045310 0.000027513 -0.000073812 11 6 0.000691394 0.000819099 -0.000215214 12 1 0.000019548 0.000107541 -0.000147029 13 6 0.000299499 -0.000451029 -0.000314064 14 1 -0.000028457 -0.000040674 0.000092202 15 1 0.000030671 -0.000091927 -0.000084975 16 1 0.000100220 0.000088607 -0.000061622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131508 RMS 0.000380358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449348 RMS 0.000270935 Search for a local minimum. Step number 50 out of a maximum of 86 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 47 48 49 50 DE= -6.36D-07 DEPred=-5.67D-06 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.42D-01 DXMaxT set to 8.32D-01 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 0 ITU= -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00044 0.00078 0.00152 0.00763 Eigenvalues --- 0.01100 0.01462 0.01709 0.01889 0.02272 Eigenvalues --- 0.02460 0.02497 0.02776 0.03132 0.03770 Eigenvalues --- 0.04636 0.06161 0.09084 0.10367 0.13533 Eigenvalues --- 0.14026 0.14840 0.15395 0.15790 0.16063 Eigenvalues --- 0.16169 0.17200 0.20406 0.28896 0.32846 Eigenvalues --- 0.34051 0.34589 0.34715 0.35220 0.35658 Eigenvalues --- 0.35875 0.36073 0.39408 0.42960 0.68322 Eigenvalues --- 0.83743 1.11581 Eigenvalue 1 is 7.55D-05 Eigenvector: R5 R4 D13 D11 D15 1 0.58112 0.32225 -0.30924 -0.30652 0.25564 D16 D14 D12 R9 D27 1 0.24398 -0.18948 -0.18676 0.16542 0.15078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-6.88606347D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60412 0.53735 0.20388 -1.71898 0.37363 Iteration 1 RMS(Cart)= 0.05734350 RMS(Int)= 0.01445922 Iteration 2 RMS(Cart)= 0.01206173 RMS(Int)= 0.00275681 Iteration 3 RMS(Cart)= 0.00008634 RMS(Int)= 0.00275564 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00275564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04421 0.00023 0.00122 -0.00058 0.00073 2.04494 R2 2.04382 -0.00011 -0.00097 0.00076 -0.00020 2.04362 R3 2.50654 0.00145 0.00180 0.00024 0.00522 2.51177 R4 6.41890 0.00013 0.20729 0.02713 0.23211 6.65101 R5 5.16141 0.00004 0.22598 0.08001 0.30554 5.46695 R6 2.04362 -0.00014 -0.00119 0.00072 -0.00048 2.04315 R7 2.04554 0.00068 0.00220 0.00012 0.00579 2.05133 R8 5.10536 -0.00022 -0.02631 -0.00810 -0.03068 5.07468 R9 5.30139 -0.00002 -0.07107 0.04637 -0.02501 5.27638 R10 2.06746 -0.00013 -0.00025 0.00047 0.00022 2.06768 R11 2.78115 -0.00058 -0.00100 -0.00014 -0.00290 2.77824 R12 2.52047 -0.00059 -0.00156 0.00073 -0.00146 2.51901 R13 2.06698 -0.00004 -0.00053 0.00031 -0.00022 2.06676 R14 2.52076 -0.00109 -0.00158 -0.00042 -0.00526 2.51550 R15 2.04570 -0.00001 0.00243 -0.00115 0.00089 2.04659 R16 2.04124 -0.00008 -0.00009 0.00010 0.00001 2.04125 R17 2.04328 0.00008 -0.00039 0.00025 0.00024 2.04352 R18 2.04112 -0.00008 -0.00005 0.00000 -0.00005 2.04107 A1 1.97547 0.00005 -0.00304 -0.00074 -0.00760 1.96786 A2 2.14893 -0.00012 0.00566 0.00168 0.01500 2.16393 A3 2.15878 0.00006 -0.00262 -0.00094 -0.00740 2.15138 A4 1.85159 -0.00017 -0.06267 -0.01535 -0.07802 1.77356 A5 1.57786 -0.00017 -0.05600 -0.01888 -0.07502 1.50284 A6 2.15954 -0.00005 -0.00288 -0.00128 -0.00969 2.14984 A7 2.14717 0.00000 0.00556 0.00204 0.01869 2.16585 A8 1.97648 0.00005 -0.00268 -0.00076 -0.00899 1.96749 A9 2.62052 -0.00016 0.08174 0.00132 0.08145 2.70197 A10 2.22725 -0.00018 0.07472 0.00345 0.08036 2.30762 A11 1.99563 -0.00003 -0.00021 0.00055 -0.00096 1.99468 A12 2.12083 0.00004 0.00095 -0.00037 -0.00070 2.12013 A13 2.16663 -0.00001 -0.00073 -0.00018 0.00166 2.16829 A14 1.99449 -0.00012 0.00170 0.00038 0.00290 1.99739 A15 2.16840 0.00016 -0.00428 0.00023 -0.00573 2.16268 A16 2.12022 -0.00005 0.00257 -0.00060 0.00283 2.12305 A17 2.02222 0.00035 0.00527 -0.02061 -0.01942 2.00279 A18 1.80437 -0.00023 -0.01839 -0.00022 -0.01656 1.78781 A19 2.15628 0.00003 0.00209 -0.00126 0.00000 2.15628 A20 2.15173 -0.00016 -0.00177 0.00062 -0.00118 2.15055 A21 1.97516 0.00014 -0.00034 0.00065 0.00115 1.97631 A22 1.57504 -0.00013 -0.02453 -0.02652 -0.04476 1.53028 A23 1.67939 0.00005 0.05150 0.00233 0.05070 1.73009 A24 2.15340 0.00004 -0.00211 0.00063 0.00115 2.15455 A25 2.15285 -0.00005 0.00099 -0.00092 -0.00119 2.15166 A26 1.97687 0.00001 0.00110 0.00029 0.00001 1.97688 D1 -2.30656 -0.00011 -0.07772 -0.00626 -0.08193 -2.38849 D2 -2.24100 -0.00019 -0.08429 -0.00316 -0.08520 -2.32619 D3 0.83701 -0.00017 -0.07693 -0.00589 -0.08081 0.75620 D4 0.90258 -0.00025 -0.08349 -0.00279 -0.08408 0.81850 D5 3.13953 0.00004 -0.00214 -0.00046 -0.00167 3.13786 D6 -0.00305 -0.00010 -0.00259 0.00007 0.00059 -0.00246 D7 0.00012 -0.00003 -0.00126 -0.00005 -0.00044 -0.00032 D8 3.14073 -0.00017 -0.00171 0.00048 0.00182 -3.14064 D9 -1.72527 0.00000 -0.01693 -0.01188 -0.03094 -1.75621 D10 2.15067 0.00014 -0.00036 0.00584 0.00261 2.15327 D11 -1.92713 0.00019 -0.18383 -0.03167 -0.22025 -2.14738 D12 -1.94721 0.00012 -0.13031 -0.01836 -0.14589 -2.09310 D13 1.21357 0.00006 -0.18423 -0.03119 -0.21820 0.99537 D14 1.19349 0.00000 -0.13072 -0.01788 -0.14384 1.04965 D15 2.11487 -0.00009 0.12002 0.02949 0.15300 2.26787 D16 -2.01101 -0.00015 0.12363 0.02519 0.14852 -1.86248 D17 0.79347 0.00010 0.00659 0.00071 0.00594 0.79941 D18 -2.33527 0.00006 0.00667 0.00007 0.00611 -2.32916 D19 -2.33383 0.00018 0.00590 0.00083 0.00567 -2.32816 D20 0.82062 0.00014 0.00598 0.00020 0.00584 0.82645 D21 1.70165 0.00006 0.04401 -0.01281 0.03034 1.73199 D22 -3.13078 0.00007 -0.00036 0.00252 0.00230 -3.12848 D23 -0.00207 0.00008 -0.00171 0.00211 -0.00076 -0.00283 D24 -1.45522 -0.00003 0.04474 -0.01294 0.03062 -1.42459 D25 -0.00446 -0.00001 0.00036 0.00239 0.00258 -0.00188 D26 3.12425 0.00000 -0.00099 0.00198 -0.00047 3.12378 D27 0.88135 0.00024 0.02521 0.02675 0.04983 0.93118 D28 -0.00739 0.00014 0.00401 0.00031 0.00372 -0.00367 D29 3.12853 0.00012 -0.00117 0.00172 -0.00130 3.12723 D30 -2.24651 0.00021 0.02531 0.02606 0.05002 -2.19649 D31 -3.13524 0.00010 0.00412 -0.00038 0.00391 -3.13134 D32 0.00067 0.00008 -0.00107 0.00103 -0.00111 -0.00044 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.183992 0.001800 NO RMS Displacement 0.064379 0.001200 NO Predicted change in Energy=-7.308268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763814 -0.734430 -0.645407 2 1 0 -2.164433 -1.404743 -1.247435 3 1 0 -3.773824 -1.092685 -0.500362 4 6 0 -2.316133 0.409633 -0.138067 5 1 0 -2.927788 1.071466 0.459277 6 1 0 -1.305963 0.782368 -0.275802 7 6 0 1.643297 0.779426 -0.288144 8 1 0 2.012875 1.081779 -1.272624 9 6 0 1.825358 -0.647824 0.013929 10 1 0 2.816993 -1.039165 -0.230301 11 6 0 0.874770 -1.425419 0.527426 12 1 0 -0.119616 -1.072840 0.771955 13 6 0 1.094358 1.659156 0.549490 14 1 0 0.729696 1.397855 1.533430 15 1 0 0.982546 2.708142 0.317719 16 1 0 1.016849 -2.476278 0.733100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082134 0.000000 3 H 1.081436 1.801565 0.000000 4 C 1.329170 2.132057 2.124401 0.000000 5 H 2.123317 3.102771 2.514007 1.081187 0.000000 6 H 2.136028 2.542537 3.107505 1.085516 1.803950 7 C 4.673545 4.493289 5.735419 3.979492 4.640986 8 H 5.148667 4.861412 6.229812 4.525407 5.235431 9 C 4.637103 4.252340 5.640322 4.277062 5.074120 10 H 5.604515 5.097334 6.596564 5.334464 6.158960 11 C 3.884881 3.519562 4.772472 3.740609 4.549564 12 H 3.019142 2.892986 3.869421 2.801884 3.547062 13 C 4.694947 4.820387 5.689816 3.696686 4.065855 14 H 4.636656 4.895278 5.533605 3.612140 3.825902 15 H 5.178236 5.410084 6.143174 4.046253 4.241398 16 H 4.384943 3.897597 5.136760 4.494016 5.312403 6 7 8 9 10 6 H 0.000000 7 C 2.949288 0.000000 8 H 3.478216 1.094169 0.000000 9 C 3.454644 1.470182 2.163772 0.000000 10 H 4.507640 2.165220 2.496286 1.093680 0.000000 11 C 3.205479 2.473283 3.289605 1.331146 2.120276 12 H 2.438649 2.768133 3.656529 2.130297 3.103115 13 C 2.685406 1.333000 2.120645 2.478576 3.294917 14 H 2.792141 2.129614 3.101676 2.773835 3.661506 15 H 3.049286 2.126877 2.497163 3.473489 4.208067 16 H 4.126998 3.469147 4.204136 2.124650 2.496789 11 12 13 14 15 11 C 0.000000 12 H 1.083010 0.000000 13 C 3.092460 2.997837 0.000000 14 H 3.000661 2.721307 1.081386 0.000000 15 H 4.140280 3.964457 1.080089 1.805197 0.000000 16 H 1.080182 1.806294 4.140233 3.966345 5.201146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.881359 -0.384704 -0.303266 2 1 0 -2.449045 -1.145389 -0.940036 3 1 0 -3.904622 -0.601334 -0.028482 4 6 0 -2.233082 0.703528 0.099451 5 1 0 -2.679128 1.457311 0.733343 6 1 0 -1.206928 0.934688 -0.168725 7 6 0 1.694891 0.539483 -0.517375 8 1 0 1.980683 0.762233 -1.549805 9 6 0 1.726356 -0.890237 -0.176280 10 1 0 2.623277 -1.416603 -0.514819 11 6 0 0.751412 -1.519855 0.475651 12 1 0 -0.153171 -1.031519 0.816485 13 6 0 1.367186 1.507567 0.338378 14 1 0 1.091452 1.324821 1.367926 15 1 0 1.364557 2.555171 0.075491 16 1 0 0.780497 -2.574071 0.709264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3861102 1.5810142 1.2550073 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4966451542 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.002679 -0.002967 0.010252 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.706520100032E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0034 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 0.001033638 0.002114474 0.000780246 2 1 0.000455237 0.000771777 0.000386365 3 1 -0.000167758 -0.000032725 0.000057103 4 6 -0.000378093 -0.001854182 -0.000977795 5 1 -0.000103177 0.000193887 0.000181121 6 1 -0.000933754 -0.001094859 -0.000487679 7 6 0.000482573 0.000625544 -0.000835557 8 1 0.000002166 0.000040645 -0.000003218 9 6 0.001506763 0.001114002 -0.000613175 10 1 0.000063196 0.000080814 -0.000073875 11 6 -0.001860200 -0.001930116 0.000974398 12 1 0.000123376 -0.000191619 0.000041331 13 6 0.000040995 0.000304494 0.000485140 14 1 -0.000045381 -0.000042756 -0.000001972 15 1 -0.000100513 0.000008149 -0.000047189 16 1 -0.000119067 -0.000107529 0.000134756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114474 RMS 0.000761924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002773880 RMS 0.000501791 Search for a local minimum. Step number 51 out of a maximum of 86 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 50 51 DE= 5.03D-05 DEPred=-7.31D-06 R=-6.88D+00 Trust test=-6.88D+00 RLast= 6.32D-01 DXMaxT set to 4.16D-01 ITU= -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 ITU= 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00054 0.00081 0.00172 0.00699 Eigenvalues --- 0.01132 0.01365 0.01674 0.01886 0.02254 Eigenvalues --- 0.02453 0.02510 0.02738 0.03153 0.03794 Eigenvalues --- 0.04871 0.06064 0.09141 0.10246 0.12980 Eigenvalues --- 0.13803 0.14889 0.15359 0.15792 0.16062 Eigenvalues --- 0.16204 0.17086 0.20348 0.27902 0.33031 Eigenvalues --- 0.33848 0.34253 0.34813 0.35242 0.35610 Eigenvalues --- 0.35880 0.35993 0.39280 0.43024 0.69054 Eigenvalues --- 0.83630 1.16277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.63030035D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24699 1.58281 -1.49968 1.81153 -1.14164 Iteration 1 RMS(Cart)= 0.03615299 RMS(Int)= 0.00266062 Iteration 2 RMS(Cart)= 0.00161347 RMS(Int)= 0.00098423 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00098419 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04494 -0.00025 -0.00025 -0.00009 -0.00036 2.04458 R2 2.04362 0.00018 0.00001 -0.00003 -0.00001 2.04361 R3 2.51177 -0.00277 -0.00407 0.00034 -0.00258 2.50919 R4 6.65101 -0.00028 -0.13982 0.00397 -0.13655 6.51446 R5 5.46695 -0.00009 -0.18030 0.00199 -0.17873 5.28823 R6 2.04315 0.00028 0.00017 0.00009 0.00026 2.04341 R7 2.05133 -0.00066 -0.00384 0.00033 -0.00221 2.04912 R8 5.07468 0.00049 0.00078 0.00901 0.01122 5.08590 R9 5.27638 0.00010 0.00766 0.02949 0.03699 5.31337 R10 2.06768 0.00001 -0.00006 -0.00060 -0.00066 2.06702 R11 2.77824 0.00065 0.00274 -0.00099 0.00119 2.77943 R12 2.51901 0.00029 0.00134 -0.00077 0.00036 2.51936 R13 2.06676 0.00004 0.00020 0.00009 0.00028 2.06704 R14 2.51550 0.00258 0.00385 0.00011 0.00277 2.51827 R15 2.04659 -0.00019 -0.00077 -0.00001 -0.00108 2.04551 R16 2.04125 0.00011 0.00004 0.00014 0.00018 2.04143 R17 2.04352 0.00001 -0.00023 0.00038 0.00040 2.04392 R18 2.04107 0.00003 0.00009 -0.00014 -0.00005 2.04102 A1 1.96786 0.00003 0.00583 0.00066 0.00510 1.97297 A2 2.16393 0.00003 -0.01111 -0.00087 -0.00921 2.15473 A3 2.15138 -0.00005 0.00528 0.00022 0.00411 2.15549 A4 1.77356 0.00023 0.04254 0.00059 0.04334 1.81690 A5 1.50284 0.00026 0.04081 0.00119 0.04184 1.54468 A6 2.14984 0.00004 0.00693 -0.00006 0.00482 2.15466 A7 2.16585 0.00005 -0.01393 -0.00024 -0.01005 2.15580 A8 1.96749 -0.00009 0.00700 0.00030 0.00524 1.97273 A9 2.70197 0.00006 -0.04461 -0.00551 -0.04998 2.65199 A10 2.30762 0.00008 -0.04619 -0.00378 -0.04887 2.25874 A11 1.99468 0.00019 0.00070 0.00033 0.00070 1.99538 A12 2.12013 0.00012 0.00050 0.00068 0.00088 2.12101 A13 2.16829 -0.00031 -0.00121 -0.00102 -0.00160 2.16669 A14 1.99739 -0.00008 -0.00205 -0.00082 -0.00260 1.99479 A15 2.16268 -0.00008 0.00426 0.00015 0.00386 2.16654 A16 2.12305 0.00016 -0.00220 0.00066 -0.00127 2.12178 A17 2.00279 -0.00074 0.01059 -0.00298 0.00656 2.00936 A18 1.78781 0.00048 0.00959 0.00336 0.01398 1.80179 A19 2.15628 -0.00015 -0.00045 0.00038 -0.00064 2.15563 A20 2.15055 0.00030 0.00136 -0.00092 0.00085 2.15140 A21 1.97631 -0.00015 -0.00088 0.00053 -0.00019 1.97612 A22 1.53028 0.00030 0.01971 -0.00660 0.01539 1.54567 A23 1.73009 -0.00024 -0.02712 -0.00527 -0.03381 1.69628 A24 2.15455 0.00000 -0.00129 0.00080 0.00032 2.15487 A25 2.15166 -0.00010 0.00099 -0.00031 -0.00009 2.15157 A26 1.97688 0.00010 0.00033 -0.00046 -0.00019 1.97669 D1 -2.38849 0.00024 0.04512 0.00281 0.04839 -2.34010 D2 -2.32619 0.00035 0.04695 0.00380 0.05161 -2.27458 D3 0.75620 0.00033 0.04461 0.00264 0.04784 0.80404 D4 0.81850 0.00044 0.04644 0.00364 0.05106 0.86956 D5 3.13786 0.00001 0.00056 0.00061 0.00121 3.13907 D6 -0.00246 0.00030 -0.00112 0.00096 0.00074 -0.00173 D7 -0.00032 0.00011 0.00000 0.00043 0.00060 0.00028 D8 -3.14064 0.00040 -0.00168 0.00078 0.00013 -3.14051 D9 -1.75621 0.00000 0.01928 0.00118 0.01956 -1.73665 D10 2.15327 -0.00025 -0.00105 0.00180 0.00017 2.15345 D11 -2.14738 -0.00029 0.12933 0.00548 0.13304 -2.01434 D12 -2.09310 -0.00015 0.08166 0.00339 0.08552 -2.00758 D13 0.99537 -0.00003 0.12781 0.00581 0.13261 1.12798 D14 1.04965 0.00012 0.08014 0.00371 0.08509 1.13474 D15 2.26787 0.00026 -0.09181 -0.00270 -0.09401 2.17386 D16 -1.86248 0.00019 -0.08989 -0.00440 -0.09365 -1.95613 D17 0.79941 -0.00026 0.00104 0.00651 0.00697 0.80638 D18 -2.32916 -0.00018 0.00025 0.00757 0.00739 -2.32177 D19 -2.32816 -0.00036 0.00135 0.00754 0.00851 -2.31965 D20 0.82645 -0.00028 0.00055 0.00861 0.00892 0.83538 D21 1.73199 -0.00016 -0.01872 -0.00929 -0.02864 1.70335 D22 -3.12848 -0.00018 -0.00129 -0.00085 -0.00198 -3.13047 D23 -0.00283 -0.00006 0.00081 0.00139 0.00173 -0.00110 D24 -1.42459 -0.00005 -0.01904 -0.01039 -0.03029 -1.45488 D25 -0.00188 -0.00007 -0.00161 -0.00196 -0.00363 -0.00551 D26 3.12378 0.00005 0.00048 0.00029 0.00008 3.12386 D27 0.93118 -0.00045 -0.02771 -0.00171 -0.02986 0.90132 D28 -0.00367 -0.00014 -0.00171 0.00090 -0.00113 -0.00480 D29 3.12723 -0.00022 0.00240 -0.00074 0.00110 3.12833 D30 -2.19649 -0.00036 -0.02856 -0.00056 -0.02942 -2.22591 D31 -3.13134 -0.00005 -0.00256 0.00206 -0.00068 -3.13202 D32 -0.00044 -0.00012 0.00155 0.00041 0.00155 0.00111 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.110452 0.001800 NO RMS Displacement 0.036447 0.001200 NO Predicted change in Energy=-7.620939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741051 -0.728051 -0.616293 2 1 0 -2.116367 -1.391937 -1.199070 3 1 0 -3.735282 -1.119663 -0.450053 4 6 0 -2.329882 0.447442 -0.155613 5 1 0 -2.954984 1.111903 0.424909 6 1 0 -1.333355 0.840817 -0.322952 7 6 0 1.638919 0.772974 -0.285084 8 1 0 2.013508 1.081077 -1.265492 9 6 0 1.826564 -0.654857 0.013882 10 1 0 2.825044 -1.035961 -0.219056 11 6 0 0.876352 -1.445896 0.511082 12 1 0 -0.123850 -1.104292 0.744697 13 6 0 1.080495 1.645974 0.553622 14 1 0 0.709010 1.377868 1.533402 15 1 0 0.963940 2.695281 0.325791 16 1 0 1.026110 -2.496242 0.714411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081945 0.000000 3 H 1.081430 1.804452 0.000000 4 C 1.327806 2.125489 2.125479 0.000000 5 H 2.124923 3.099968 2.520776 1.081326 0.000000 6 H 2.128145 2.523069 3.103045 1.084349 1.806229 7 C 4.641865 4.429941 5.700117 3.984234 4.660784 8 H 5.128376 4.814154 6.209411 4.527512 5.248269 9 C 4.611462 4.190613 5.600483 4.303467 5.114057 10 H 5.588740 5.050216 6.564925 5.364491 6.199736 11 C 3.856408 3.447302 4.722010 3.782743 4.607483 12 H 2.973818 2.798409 3.803960 2.843416 3.609585 13 C 4.648538 4.745604 5.643387 3.683771 4.072701 14 H 4.578101 4.808428 5.470237 3.599074 3.837232 15 H 5.131636 5.340304 6.102329 4.016690 4.227869 16 H 4.369070 3.841361 5.091346 4.548065 5.380672 6 7 8 9 10 6 H 0.000000 7 C 2.973290 0.000000 8 H 3.485341 1.093821 0.000000 9 C 3.512205 1.470813 2.164535 0.000000 10 H 4.563482 2.164139 2.497092 1.093829 0.000000 11 C 3.287472 2.477655 3.291646 1.332611 2.120978 12 H 2.527098 2.773433 3.658551 2.130773 3.103137 13 C 2.691344 1.333189 2.121037 2.478257 3.291391 14 H 2.811713 2.130146 3.102195 2.773056 3.657223 15 H 3.022825 2.126977 2.497886 3.473447 4.205084 16 H 4.216534 3.473082 4.206207 2.126538 2.497988 11 12 13 14 15 11 C 0.000000 12 H 1.082438 0.000000 13 C 3.098894 3.008474 0.000000 14 H 3.007788 2.734379 1.081597 0.000000 15 H 4.146246 3.974358 1.080064 1.805240 0.000000 16 H 1.080276 1.805782 4.145692 3.972408 5.206419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.847696 -0.418700 -0.286679 2 1 0 -2.375272 -1.168282 -0.907604 3 1 0 -3.854534 -0.684193 0.005351 4 6 0 -2.253283 0.711730 0.076459 5 1 0 -2.726314 1.461869 0.695167 6 1 0 -1.244104 0.978668 -0.216992 7 6 0 1.684859 0.557978 -0.507931 8 1 0 1.976661 0.791837 -1.535844 9 6 0 1.739912 -0.873172 -0.173160 10 1 0 2.654145 -1.376943 -0.500047 11 6 0 0.768694 -1.531133 0.459038 12 1 0 -0.151713 -1.066340 0.788418 13 6 0 1.331489 1.514315 0.351105 14 1 0 1.047289 1.319765 1.376401 15 1 0 1.311150 2.563291 0.094641 16 1 0 0.818840 -2.585779 0.687517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3565432 1.5955931 1.2580638 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5216928102 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001635 0.001197 -0.005614 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705935505767E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0034 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 0.000276166 0.000609489 0.000199538 2 1 0.000065271 0.000057412 0.000036538 3 1 -0.000008833 -0.000018504 0.000007252 4 6 -0.000096679 -0.000479670 -0.000226389 5 1 0.000014243 0.000050987 0.000027268 6 1 -0.000267053 -0.000205545 -0.000063093 7 6 0.000093891 0.000145257 -0.000074254 8 1 0.000031067 0.000021335 -0.000069709 9 6 0.000418586 0.000111691 -0.000180493 10 1 0.000004637 0.000005675 -0.000020133 11 6 -0.000363377 -0.000439778 0.000234660 12 1 -0.000101308 0.000000982 0.000024579 13 6 -0.000118188 0.000105785 0.000203141 14 1 0.000076520 -0.000054590 -0.000094228 15 1 -0.000020170 0.000030814 -0.000012823 16 1 -0.000004773 0.000058659 0.000008146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609489 RMS 0.000185501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660787 RMS 0.000116929 Search for a local minimum. Step number 52 out of a maximum of 86 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 48 49 50 51 52 DE= -5.85D-05 DEPred=-7.62D-05 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 6.9990D-01 1.1386D+00 Trust test= 7.67D-01 RLast= 3.80D-01 DXMaxT set to 7.00D-01 ITU= 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 ITU= 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00055 0.00083 0.00175 0.00719 Eigenvalues --- 0.01184 0.01376 0.01665 0.01893 0.02239 Eigenvalues --- 0.02457 0.02512 0.02766 0.03166 0.03756 Eigenvalues --- 0.04960 0.06052 0.09066 0.10231 0.13093 Eigenvalues --- 0.13726 0.14842 0.15298 0.15805 0.16054 Eigenvalues --- 0.16201 0.16921 0.20173 0.27865 0.32951 Eigenvalues --- 0.33771 0.34278 0.34760 0.35220 0.35601 Eigenvalues --- 0.35852 0.35983 0.38684 0.42694 0.69567 Eigenvalues --- 0.83385 1.18538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.40100954D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93370 -0.08703 0.47643 -0.43375 0.11066 Iteration 1 RMS(Cart)= 0.01505239 RMS(Int)= 0.00027849 Iteration 2 RMS(Cart)= 0.00018002 RMS(Int)= 0.00011916 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04458 -0.00001 0.00010 -0.00010 0.00002 2.04459 R2 2.04361 0.00002 -0.00004 0.00011 0.00007 2.04368 R3 2.50919 -0.00066 -0.00094 -0.00016 -0.00115 2.50804 R4 6.51446 -0.00004 -0.04147 -0.00617 -0.04788 6.46658 R5 5.28823 -0.00004 -0.02930 0.00601 -0.02299 5.26524 R6 2.04341 0.00004 -0.00001 0.00011 0.00010 2.04351 R7 2.04912 -0.00020 -0.00097 -0.00006 -0.00109 2.04803 R8 5.08590 0.00010 0.00596 -0.00370 0.00224 5.08814 R9 5.31337 0.00002 0.03208 -0.00246 0.02956 5.34293 R10 2.06702 0.00008 -0.00010 0.00015 0.00005 2.06708 R11 2.77943 0.00021 0.00067 0.00002 0.00070 2.78013 R12 2.51936 0.00012 0.00036 0.00020 0.00056 2.51993 R13 2.06704 0.00001 0.00010 -0.00003 0.00007 2.06711 R14 2.51827 0.00056 0.00102 0.00018 0.00125 2.51952 R15 2.04551 0.00007 -0.00006 -0.00011 0.00000 2.04552 R16 2.04143 -0.00006 0.00014 -0.00020 -0.00006 2.04136 R17 2.04392 -0.00010 -0.00014 0.00003 -0.00009 2.04383 R18 2.04102 0.00003 0.00000 0.00002 0.00002 2.04104 A1 1.97297 -0.00004 0.00155 -0.00033 0.00131 1.97428 A2 2.15473 0.00007 -0.00274 0.00028 -0.00264 2.15209 A3 2.15549 -0.00002 0.00119 0.00005 0.00133 2.15682 A4 1.81690 0.00000 0.01082 -0.00029 0.01047 1.82737 A5 1.54468 -0.00001 0.00779 -0.00173 0.00618 1.55086 A6 2.15466 0.00004 0.00163 0.00014 0.00190 2.15656 A7 2.15580 0.00002 -0.00365 0.00027 -0.00364 2.15216 A8 1.97273 -0.00006 0.00202 -0.00041 0.00174 1.97446 A9 2.65199 0.00002 -0.02060 -0.00155 -0.02231 2.62968 A10 2.25874 0.00004 -0.01873 -0.00177 -0.02049 2.23825 A11 1.99538 0.00004 0.00037 0.00011 0.00056 1.99594 A12 2.12101 0.00004 0.00007 -0.00007 0.00008 2.12109 A13 2.16669 -0.00008 -0.00045 -0.00004 -0.00064 2.16604 A14 1.99479 0.00003 -0.00036 0.00008 -0.00020 1.99458 A15 2.16654 -0.00009 0.00094 0.00011 0.00091 2.16745 A16 2.12178 0.00006 -0.00058 -0.00019 -0.00070 2.12108 A17 2.00936 -0.00012 -0.00767 -0.00266 -0.01038 1.99898 A18 1.80179 0.00009 0.00425 -0.00213 0.00194 1.80373 A19 2.15563 -0.00001 0.00013 -0.00026 -0.00002 2.15562 A20 2.15140 0.00002 -0.00017 0.00022 -0.00006 2.15134 A21 1.97612 -0.00002 0.00005 0.00005 0.00009 1.97621 A22 1.54567 0.00007 -0.00304 -0.00074 -0.00406 1.54161 A23 1.69628 -0.00006 -0.01103 0.00063 -0.01028 1.68600 A24 2.15487 -0.00007 -0.00050 -0.00001 -0.00051 2.15436 A25 2.15157 0.00000 0.00076 -0.00042 0.00028 2.15185 A26 1.97669 0.00007 -0.00024 0.00043 0.00024 1.97693 D1 -2.34010 0.00005 0.01818 0.00048 0.01870 -2.32140 D2 -2.27458 0.00007 0.02082 0.00096 0.02163 -2.25295 D3 0.80404 0.00005 0.01803 0.00046 0.01855 0.82259 D4 0.86956 0.00007 0.02067 0.00094 0.02147 0.89103 D5 3.13907 0.00003 0.00014 -0.00002 0.00009 3.13915 D6 -0.00173 0.00007 -0.00039 0.00012 -0.00036 -0.00209 D7 0.00028 0.00002 -0.00002 -0.00004 -0.00008 0.00020 D8 -3.14051 0.00007 -0.00055 0.00010 -0.00053 -3.14104 D9 -1.73665 -0.00002 -0.00144 -0.00204 -0.00322 -1.73987 D10 2.15345 -0.00004 0.00185 0.00193 0.00378 2.15723 D11 -2.01434 -0.00005 0.03437 0.00204 0.03649 -1.97785 D12 -2.00758 0.00002 0.02608 0.00225 0.02830 -1.97928 D13 1.12798 -0.00001 0.03390 0.00216 0.03608 1.16406 D14 1.13474 0.00006 0.02560 0.00237 0.02789 1.16263 D15 2.17386 0.00006 -0.01800 0.00047 -0.01784 2.15602 D16 -1.95613 0.00007 -0.01867 -0.00002 -0.01856 -1.97470 D17 0.80638 -0.00005 -0.00292 -0.00608 -0.00895 0.79744 D18 -2.32177 -0.00004 -0.00331 -0.00636 -0.00962 -2.33139 D19 -2.31965 -0.00007 -0.00273 -0.00639 -0.00911 -2.32876 D20 0.83538 -0.00007 -0.00312 -0.00667 -0.00978 0.82559 D21 1.70335 -0.00004 -0.01459 0.00058 -0.01397 1.68938 D22 -3.13047 -0.00001 -0.00031 0.00067 0.00039 -3.13008 D23 -0.00110 -0.00002 0.00064 0.00033 0.00100 -0.00011 D24 -1.45488 -0.00001 -0.01479 0.00091 -0.01379 -1.46867 D25 -0.00551 0.00001 -0.00051 0.00101 0.00057 -0.00494 D26 3.12386 0.00001 0.00043 0.00067 0.00117 3.12503 D27 0.90132 -0.00005 0.00423 0.00707 0.01109 0.91241 D28 -0.00480 -0.00002 0.00016 0.00041 0.00078 -0.00402 D29 3.12833 -0.00003 0.00118 0.00069 0.00193 3.13026 D30 -2.22591 -0.00005 0.00381 0.00677 0.01037 -2.21554 D31 -3.13202 -0.00002 -0.00026 0.00011 0.00006 -3.13196 D32 0.00111 -0.00002 0.00076 0.00039 0.00121 0.00232 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.041838 0.001800 NO RMS Displacement 0.015089 0.001200 NO Predicted change in Energy=-7.326422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727024 -0.726884 -0.610308 2 1 0 -2.094227 -1.389336 -1.185937 3 1 0 -3.715635 -1.129183 -0.436026 4 6 0 -2.328557 0.459028 -0.167258 5 1 0 -2.958127 1.125281 0.406445 6 1 0 -1.336768 0.858229 -0.344895 7 6 0 1.630940 0.771582 -0.285123 8 1 0 2.001729 1.084253 -1.265561 9 6 0 1.819513 -0.657857 0.007320 10 1 0 2.814359 -1.040010 -0.239234 11 6 0 0.874520 -1.449692 0.514871 12 1 0 -0.122264 -1.107741 0.762194 13 6 0 1.075417 1.640730 0.559961 14 1 0 0.708240 1.367537 1.539908 15 1 0 0.956815 2.690941 0.337370 16 1 0 1.026237 -2.500441 0.714457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081953 0.000000 3 H 1.081467 1.805272 0.000000 4 C 1.327199 2.123456 2.125708 0.000000 5 H 2.125491 3.099242 2.523129 1.081381 0.000000 6 H 2.125050 2.516474 3.101148 1.083772 1.806830 7 C 4.619848 4.399761 5.676402 3.973563 4.654343 8 H 5.105945 4.785587 6.186734 4.510937 5.234258 9 C 4.588815 4.156474 5.572841 4.299348 5.115146 10 H 5.562613 5.011237 6.533567 5.357414 6.198950 11 C 3.841822 3.421966 4.698558 3.790543 4.618596 12 H 2.968769 2.786243 3.787942 2.861184 3.626991 13 C 4.629652 4.719756 5.623040 3.675909 4.069242 14 H 4.561915 4.783764 5.450559 3.600270 3.845215 15 H 5.113735 5.317704 6.084675 4.003718 4.216969 16 H 4.357461 3.818814 5.068462 4.559662 5.395913 6 7 8 9 10 6 H 0.000000 7 C 2.969574 0.000000 8 H 3.470486 1.093849 0.000000 9 C 3.519187 1.471182 2.165265 0.000000 10 H 4.565778 2.164359 2.495237 1.093869 0.000000 11 C 3.309908 2.479157 3.295666 1.333275 2.121200 12 H 2.562363 2.775329 3.664420 2.131368 3.103418 13 C 2.692528 1.333488 2.121379 2.478425 3.293781 14 H 2.827355 2.130088 3.102260 2.772359 3.660241 15 H 3.014107 2.127412 2.498535 3.473849 4.207486 16 H 4.241071 3.474328 4.209761 2.127074 2.497952 11 12 13 14 15 11 C 0.000000 12 H 1.082441 0.000000 13 C 3.097273 3.004901 0.000000 14 H 3.002520 2.724257 1.081550 0.000000 15 H 4.145253 3.971760 1.080073 1.805349 0.000000 16 H 1.080243 1.805809 4.144343 3.967838 5.205522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.831057 -0.428067 -0.281029 2 1 0 -2.347532 -1.174737 -0.896911 3 1 0 -3.831564 -0.708233 0.019075 4 6 0 -2.253572 0.715257 0.066499 5 1 0 -2.733711 1.465275 0.679953 6 1 0 -1.250665 0.991889 -0.237170 7 6 0 1.675427 0.563610 -0.507232 8 1 0 1.962621 0.804520 -1.534845 9 6 0 1.735361 -0.869595 -0.180568 10 1 0 2.645775 -1.370988 -0.521597 11 6 0 0.772942 -1.532550 0.461197 12 1 0 -0.143797 -1.070828 0.804824 13 6 0 1.322580 1.513857 0.359208 14 1 0 1.043316 1.311713 1.384342 15 1 0 1.297330 2.564315 0.109293 16 1 0 0.828144 -2.588002 0.684579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3422549 1.6066583 1.2643300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5835601815 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000575 -0.000006 -0.001326 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705894171412E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 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 -0.000088214 -0.000138204 -0.000041793 2 1 -0.000037882 -0.000151774 -0.000031618 3 1 0.000042026 -0.000004143 -0.000017579 4 6 -0.000009023 0.000119719 0.000078066 5 1 0.000046846 -0.000013701 -0.000023385 6 1 0.000043872 0.000172248 0.000037105 7 6 -0.000104955 0.000003413 0.000207600 8 1 0.000001812 -0.000019855 -0.000003664 9 6 -0.000082612 -0.000110011 0.000047285 10 1 -0.000040554 0.000016270 -0.000011174 11 6 0.000197984 0.000176165 -0.000022125 12 1 -0.000067468 0.000032728 -0.000023363 13 6 0.000018153 -0.000124537 -0.000062828 14 1 0.000050628 -0.000033933 -0.000071722 15 1 0.000026264 0.000002070 -0.000006465 16 1 0.000003127 0.000073546 -0.000054340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207600 RMS 0.000079710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248580 RMS 0.000059822 Search for a local minimum. Step number 53 out of a maximum of 86 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 48 49 50 51 52 53 DE= -4.13D-06 DEPred=-7.33D-07 R= 5.64D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.1771D+00 3.3588D-01 Trust test= 5.64D+00 RLast= 1.12D-01 DXMaxT set to 7.00D-01 ITU= 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00045 0.00075 0.00156 0.00732 Eigenvalues --- 0.01134 0.01376 0.01630 0.01891 0.02236 Eigenvalues --- 0.02457 0.02508 0.02757 0.03150 0.03577 Eigenvalues --- 0.04816 0.05913 0.09092 0.10264 0.13189 Eigenvalues --- 0.13663 0.14806 0.15218 0.15862 0.16035 Eigenvalues --- 0.16131 0.16752 0.20136 0.27832 0.33042 Eigenvalues --- 0.33718 0.34310 0.34598 0.35241 0.35687 Eigenvalues --- 0.35846 0.35984 0.38531 0.42051 0.67843 Eigenvalues --- 0.83153 1.11779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.14420565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16733 -0.07225 -0.00065 -0.21116 0.11673 Iteration 1 RMS(Cart)= 0.00159385 RMS(Int)= 0.00004658 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00004656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04459 0.00005 -0.00005 0.00004 -0.00002 2.04457 R2 2.04368 -0.00004 0.00003 -0.00002 0.00001 2.04369 R3 2.50804 0.00025 0.00015 -0.00004 0.00013 2.50818 R4 6.46658 0.00003 0.00232 -0.00019 0.00220 6.46878 R5 5.26524 -0.00001 0.00137 0.00166 0.00292 5.26816 R6 2.04351 -0.00005 0.00004 -0.00002 0.00002 2.04354 R7 2.04803 0.00007 0.00022 -0.00004 0.00021 2.04825 R8 5.08814 -0.00002 -0.00211 0.00262 0.00052 5.08866 R9 5.34293 -0.00001 -0.00350 -0.00174 -0.00523 5.33770 R10 2.06708 0.00000 0.00001 -0.00008 -0.00007 2.06700 R11 2.78013 -0.00013 -0.00012 -0.00004 -0.00017 2.77996 R12 2.51993 -0.00019 -0.00004 -0.00004 -0.00008 2.51985 R13 2.06711 -0.00004 0.00000 -0.00008 -0.00008 2.06704 R14 2.51952 -0.00025 -0.00015 0.00002 -0.00016 2.51936 R15 2.04552 0.00005 -0.00008 -0.00002 -0.00016 2.04535 R16 2.04136 -0.00008 -0.00004 -0.00008 -0.00012 2.04125 R17 2.04383 -0.00008 0.00009 -0.00014 -0.00005 2.04378 R18 2.04104 0.00000 0.00000 0.00001 0.00001 2.04106 A1 1.97428 -0.00002 -0.00022 -0.00019 -0.00044 1.97384 A2 2.15209 0.00000 0.00039 0.00019 0.00066 2.15275 A3 2.15682 0.00002 -0.00018 0.00000 -0.00022 2.15660 A4 1.82737 -0.00006 -0.00101 0.00060 -0.00039 1.82698 A5 1.55086 -0.00007 -0.00071 0.00041 -0.00035 1.55051 A6 2.15656 0.00003 -0.00029 0.00009 -0.00025 2.15631 A7 2.15216 -0.00001 0.00067 0.00009 0.00088 2.15304 A8 1.97446 -0.00002 -0.00038 -0.00019 -0.00063 1.97384 A9 2.62968 -0.00004 0.00187 -0.00034 0.00160 2.63128 A10 2.23825 -0.00002 0.00166 -0.00039 0.00129 2.23955 A11 1.99594 -0.00002 -0.00003 0.00001 -0.00004 1.99590 A12 2.12109 0.00002 0.00001 0.00000 -0.00001 2.12108 A13 2.16604 0.00001 0.00002 -0.00002 0.00006 2.16610 A14 1.99458 0.00000 -0.00002 0.00000 -0.00004 1.99454 A15 2.16745 -0.00001 -0.00006 0.00005 0.00004 2.16749 A16 2.12108 0.00001 0.00007 -0.00005 0.00000 2.12108 A17 1.99898 0.00010 0.00062 0.00059 0.00124 2.00022 A18 1.80373 -0.00008 -0.00039 -0.00152 -0.00185 1.80188 A19 2.15562 0.00002 -0.00015 0.00004 -0.00017 2.15545 A20 2.15134 -0.00005 0.00011 -0.00012 0.00004 2.15138 A21 1.97621 0.00002 0.00004 0.00008 0.00013 1.97634 A22 1.54161 -0.00001 0.00003 0.00140 0.00154 1.54316 A23 1.68600 0.00001 0.00081 0.00039 0.00115 1.68715 A24 2.15436 -0.00005 0.00022 -0.00020 0.00003 2.15439 A25 2.15185 0.00001 -0.00031 0.00013 -0.00018 2.15167 A26 1.97693 0.00003 0.00009 0.00007 0.00015 1.97708 D1 -2.32140 -0.00002 -0.00180 -0.00024 -0.00204 -2.32344 D2 -2.25295 -0.00003 -0.00202 -0.00025 -0.00220 -2.25516 D3 0.82259 -0.00005 -0.00178 -0.00027 -0.00206 0.82053 D4 0.89103 -0.00006 -0.00201 -0.00028 -0.00222 0.88881 D5 3.13915 0.00003 0.00002 0.00010 0.00014 3.13929 D6 -0.00209 -0.00001 0.00022 0.00002 0.00029 -0.00180 D7 0.00020 0.00000 0.00004 0.00007 0.00012 0.00032 D8 -3.14104 -0.00004 0.00023 -0.00001 0.00027 -3.14077 D9 -1.73987 -0.00001 0.00062 0.00018 0.00071 -1.73916 D10 2.15723 0.00004 0.00008 0.00125 0.00133 2.15856 D11 -1.97785 0.00005 -0.00196 0.00214 0.00013 -1.97772 D12 -1.97928 0.00006 -0.00191 0.00182 -0.00007 -1.97936 D13 1.16406 0.00001 -0.00178 0.00206 0.00026 1.16433 D14 1.16263 0.00002 -0.00174 0.00175 0.00006 1.16269 D15 2.15602 -0.00003 0.00041 -0.00081 -0.00030 2.15572 D16 -1.97470 -0.00001 0.00028 -0.00050 -0.00025 -1.97494 D17 0.79744 0.00002 0.00057 -0.00335 -0.00280 0.79464 D18 -2.33139 0.00001 0.00063 -0.00324 -0.00264 -2.33403 D19 -2.32876 0.00003 0.00061 -0.00343 -0.00284 -2.33160 D20 0.82559 0.00003 0.00066 -0.00333 -0.00268 0.82292 D21 1.68938 0.00000 0.00105 0.00161 0.00263 1.69201 D22 -3.13008 0.00002 0.00013 0.00001 0.00013 -3.12994 D23 -0.00011 -0.00001 0.00007 0.00021 0.00026 0.00015 D24 -1.46867 -0.00001 0.00101 0.00170 0.00267 -1.46600 D25 -0.00494 0.00001 0.00010 0.00010 0.00017 -0.00477 D26 3.12503 -0.00002 0.00003 0.00030 0.00030 3.12533 D27 0.91241 0.00007 -0.00052 0.00183 0.00138 0.91379 D28 -0.00402 0.00003 0.00006 0.00032 0.00031 -0.00371 D29 3.13026 0.00001 -0.00003 -0.00004 -0.00009 3.13017 D30 -2.21554 0.00006 -0.00046 0.00194 0.00155 -2.21399 D31 -3.13196 0.00002 0.00012 0.00044 0.00048 -3.13149 D32 0.00232 0.00000 0.00003 0.00007 0.00008 0.00239 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007787 0.001800 NO RMS Displacement 0.001594 0.001200 NO Predicted change in Energy=-2.447384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728169 -0.727581 -0.610162 2 1 0 -2.096003 -1.391023 -1.185319 3 1 0 -3.717276 -1.128922 -0.436444 4 6 0 -2.329092 0.458113 -0.166864 5 1 0 -2.958741 1.124655 0.406439 6 1 0 -1.337078 0.857484 -0.343554 7 6 0 1.632777 0.772003 -0.284739 8 1 0 2.005850 1.085156 -1.264112 9 6 0 1.820080 -0.657636 0.007079 10 1 0 2.814394 -1.040628 -0.240141 11 6 0 0.874619 -1.448753 0.514653 12 1 0 -0.121720 -1.105910 0.762160 13 6 0 1.075767 1.640810 0.559650 14 1 0 0.706413 1.367200 1.538633 15 1 0 0.957975 2.691152 0.337211 16 1 0 1.025376 -2.499680 0.713696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081941 0.000000 3 H 1.081474 1.805004 0.000000 4 C 1.327269 2.123884 2.125655 0.000000 5 H 2.125422 3.099459 2.522784 1.081394 0.000000 6 H 2.125710 2.517999 3.101577 1.083886 1.806560 7 C 4.623040 4.403808 5.679753 3.976032 4.656621 8 H 5.111223 4.791958 6.192039 4.515403 5.238269 9 C 4.590474 4.158771 5.575046 4.300091 5.115973 10 H 5.563715 5.012797 6.535216 5.357895 6.199645 11 C 3.842574 3.423131 4.700253 3.790035 4.618310 12 H 2.969846 2.787788 3.790147 2.860376 3.626382 13 C 4.631162 4.721975 5.624667 3.676909 4.070275 14 H 4.560898 4.783435 5.449825 3.598536 3.843702 15 H 5.115947 5.320623 6.086829 4.005667 4.218929 16 H 4.356839 3.818166 5.068980 4.558112 5.394757 6 7 8 9 10 6 H 0.000000 7 C 2.971667 0.000000 8 H 3.474828 1.093810 0.000000 9 C 3.519400 1.471091 2.165124 0.000000 10 H 4.565987 2.164218 2.494236 1.093828 0.000000 11 C 3.308602 2.479030 3.296116 1.333190 2.121086 12 H 2.560199 2.775034 3.665120 2.131123 3.103165 13 C 2.692805 1.333446 2.121301 2.478344 3.294328 14 H 2.824588 2.130046 3.102171 2.772341 3.661319 15 H 3.015468 2.127278 2.498300 3.473700 4.207827 16 H 4.239047 3.474150 4.210000 2.126967 2.497844 11 12 13 14 15 11 C 0.000000 12 H 1.082355 0.000000 13 C 3.096431 3.003240 0.000000 14 H 3.001070 2.721211 1.081523 0.000000 15 H 4.144544 3.970391 1.080080 1.805422 0.000000 16 H 1.080182 1.805761 4.143661 3.966739 5.204904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.832495 -0.427489 -0.281255 2 1 0 -2.349827 -1.175379 -0.896305 3 1 0 -3.833631 -0.706186 0.018147 4 6 0 -2.254002 0.715383 0.066358 5 1 0 -2.734051 1.466008 0.679160 6 1 0 -1.250563 0.991704 -0.236241 7 6 0 1.677547 0.563035 -0.506826 8 1 0 1.967494 0.803864 -1.533643 9 6 0 1.735466 -0.870198 -0.180336 10 1 0 2.645047 -1.372827 -0.521638 11 6 0 0.772254 -1.531856 0.461399 12 1 0 -0.143805 -1.068845 0.804835 13 6 0 1.323323 1.513417 0.358841 14 1 0 1.041448 1.311405 1.383257 15 1 0 1.299397 2.563875 0.108766 16 1 0 0.825938 -2.587367 0.684578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3445623 1.6053928 1.2636459 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5779012512 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000076 0.000166 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705888607515E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 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 -0.000046812 -0.000045623 -0.000007500 2 1 -0.000004449 -0.000103139 -0.000025633 3 1 0.000032950 -0.000000280 -0.000006224 4 6 -0.000004753 0.000075594 0.000044045 5 1 0.000031892 -0.000015385 -0.000020588 6 1 -0.000009791 0.000075234 0.000015622 7 6 -0.000087529 0.000000074 0.000166316 8 1 0.000005192 -0.000005178 -0.000028163 9 6 0.000019934 -0.000083984 0.000002695 10 1 -0.000010151 0.000001918 -0.000005253 11 6 0.000128776 0.000112860 -0.000012635 12 1 -0.000118735 0.000032407 0.000008268 13 6 -0.000013241 -0.000065503 -0.000044185 14 1 0.000046359 -0.000029011 -0.000058167 15 1 0.000025608 0.000009147 0.000010788 16 1 0.000004749 0.000040870 -0.000039387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166316 RMS 0.000053517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115283 RMS 0.000036634 Search for a local minimum. Step number 54 out of a maximum of 86 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 48 49 50 51 52 53 54 DE= -5.56D-07 DEPred=-2.45D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.12D-02 DXMaxT set to 7.00D-01 ITU= 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00045 0.00063 0.00136 0.00722 Eigenvalues --- 0.01062 0.01343 0.01523 0.01892 0.02232 Eigenvalues --- 0.02432 0.02477 0.02742 0.03090 0.03234 Eigenvalues --- 0.04222 0.05583 0.09046 0.10022 0.13127 Eigenvalues --- 0.13719 0.14663 0.15052 0.15739 0.15972 Eigenvalues --- 0.16114 0.16588 0.19970 0.27255 0.33149 Eigenvalues --- 0.33679 0.34305 0.34628 0.35188 0.35731 Eigenvalues --- 0.35935 0.36042 0.38463 0.42140 0.66243 Eigenvalues --- 0.80205 0.88264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.96006840D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61072 -1.37742 -0.15569 -0.02268 -0.05493 Iteration 1 RMS(Cart)= 0.00419356 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00004286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04457 0.00004 -0.00002 0.00007 0.00005 2.04462 R2 2.04369 -0.00003 0.00003 -0.00002 0.00001 2.04370 R3 2.50818 0.00011 0.00004 0.00009 0.00017 2.50835 R4 6.46878 0.00002 -0.00547 -0.00619 -0.01172 6.45706 R5 5.26816 -0.00002 0.00225 -0.00462 -0.00235 5.26581 R6 2.04354 -0.00004 0.00006 -0.00005 0.00001 2.04355 R7 2.04825 0.00001 0.00024 -0.00011 0.00019 2.04843 R8 5.08866 0.00000 0.00055 -0.00023 0.00038 5.08904 R9 5.33770 0.00000 -0.00003 -0.00252 -0.00256 5.33514 R10 2.06700 0.00003 -0.00015 0.00004 -0.00011 2.06690 R11 2.77996 -0.00006 -0.00018 0.00002 -0.00019 2.77977 R12 2.51985 -0.00012 -0.00005 0.00004 -0.00002 2.51983 R13 2.06704 -0.00001 -0.00010 0.00005 -0.00005 2.06699 R14 2.51936 -0.00011 -0.00004 0.00005 -0.00004 2.51932 R15 2.04535 0.00010 -0.00030 0.00033 0.00004 2.04539 R16 2.04125 -0.00005 -0.00019 0.00005 -0.00013 2.04111 R17 2.04378 -0.00006 -0.00006 -0.00003 -0.00008 2.04371 R18 2.04106 0.00000 0.00002 0.00001 0.00003 2.04108 A1 1.97384 -0.00002 -0.00043 -0.00010 -0.00058 1.97325 A2 2.15275 0.00001 0.00056 0.00011 0.00079 2.15354 A3 2.15660 0.00001 -0.00013 -0.00002 -0.00021 2.15639 A4 1.82698 -0.00004 0.00089 0.00122 0.00211 1.82909 A5 1.55051 -0.00006 0.00000 0.00068 0.00069 1.55120 A6 2.15631 0.00002 -0.00013 0.00004 -0.00018 2.15613 A7 2.15304 -0.00001 0.00082 0.00000 0.00099 2.15403 A8 1.97384 -0.00001 -0.00069 -0.00003 -0.00081 1.97302 A9 2.63128 -0.00002 -0.00204 -0.00076 -0.00280 2.62848 A10 2.23955 -0.00001 -0.00207 -0.00091 -0.00292 2.23663 A11 1.99590 -0.00002 0.00006 0.00008 0.00013 1.99603 A12 2.12108 0.00001 0.00003 -0.00002 0.00000 2.12108 A13 2.16610 0.00001 -0.00009 -0.00006 -0.00013 2.16597 A14 1.99454 0.00002 -0.00016 0.00033 0.00020 1.99474 A15 2.16749 -0.00004 0.00027 -0.00045 -0.00022 2.16727 A16 2.12108 0.00002 -0.00011 0.00011 0.00002 2.12110 A17 2.00022 0.00007 -0.00098 0.00076 -0.00029 1.99993 A18 1.80188 -0.00005 -0.00235 -0.00118 -0.00350 1.79838 A19 2.15545 0.00003 -0.00032 0.00026 -0.00007 2.15538 A20 2.15138 -0.00004 0.00005 -0.00029 -0.00025 2.15112 A21 1.97634 0.00001 0.00027 0.00004 0.00032 1.97666 A22 1.54316 0.00001 0.00027 0.00129 0.00165 1.54480 A23 1.68715 0.00000 -0.00039 0.00006 -0.00037 1.68677 A24 2.15439 -0.00005 0.00002 -0.00015 -0.00008 2.15431 A25 2.15167 0.00002 -0.00030 0.00017 -0.00016 2.15150 A26 1.97708 0.00003 0.00028 -0.00002 0.00025 1.97733 D1 -2.32344 -0.00001 0.00033 0.00064 0.00101 -2.32243 D2 -2.25516 -0.00001 0.00083 0.00070 0.00155 -2.25360 D3 0.82053 -0.00003 0.00029 0.00056 0.00088 0.82141 D4 0.88881 -0.00003 0.00078 0.00062 0.00143 0.89024 D5 3.13929 0.00002 0.00025 0.00000 0.00026 3.13955 D6 -0.00180 0.00000 0.00047 -0.00012 0.00039 -0.00140 D7 0.00032 0.00000 0.00020 -0.00009 0.00012 0.00045 D8 -3.14077 -0.00003 0.00042 -0.00021 0.00026 -3.14051 D9 -1.73916 -0.00002 0.00022 -0.00002 0.00018 -1.73897 D10 2.15856 0.00003 0.00318 0.00083 0.00396 2.16252 D11 -1.97772 0.00003 0.00695 0.00422 0.01108 -1.96663 D12 -1.97936 0.00004 0.00511 0.00324 0.00839 -1.97097 D13 1.16433 0.00000 0.00715 0.00411 0.01121 1.17554 D14 1.16269 0.00002 0.00531 0.00313 0.00851 1.17120 D15 2.15572 -0.00001 -0.00354 -0.00219 -0.00570 2.15002 D16 -1.97494 0.00001 -0.00384 -0.00186 -0.00568 -1.98063 D17 0.79464 0.00001 -0.00573 -0.00219 -0.00793 0.78670 D18 -2.33403 0.00000 -0.00559 -0.00228 -0.00787 -2.34191 D19 -2.33160 0.00002 -0.00572 -0.00229 -0.00803 -2.33962 D20 0.82292 0.00001 -0.00558 -0.00238 -0.00797 0.81495 D21 1.69201 -0.00001 0.00043 0.00064 0.00105 1.69306 D22 -3.12994 0.00002 0.00028 0.00009 0.00038 -3.12957 D23 0.00015 -0.00002 0.00074 -0.00029 0.00043 0.00058 D24 -1.46600 -0.00002 0.00042 0.00075 0.00115 -1.46484 D25 -0.00477 0.00001 0.00027 0.00020 0.00048 -0.00429 D26 3.12533 -0.00003 0.00073 -0.00018 0.00053 3.12586 D27 0.91379 0.00005 0.00523 0.00140 0.00658 0.92036 D28 -0.00371 0.00001 0.00079 0.00003 0.00083 -0.00288 D29 3.13017 0.00000 0.00031 0.00008 0.00037 3.13054 D30 -2.21399 0.00004 0.00538 0.00130 0.00664 -2.20735 D31 -3.13149 0.00000 0.00094 -0.00006 0.00090 -3.13059 D32 0.00239 0.00000 0.00046 -0.00001 0.00044 0.00283 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.014970 0.001800 NO RMS Displacement 0.004193 0.001200 NO Predicted change in Energy=-5.494683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725738 -0.728844 -0.608159 2 1 0 -2.092463 -1.394064 -1.180085 3 1 0 -3.714259 -1.131185 -0.433395 4 6 0 -2.329232 0.459503 -0.169410 5 1 0 -2.960683 1.127011 0.400786 6 1 0 -1.338104 0.861073 -0.346697 7 6 0 1.633742 0.772372 -0.284160 8 1 0 2.009885 1.087846 -1.261549 9 6 0 1.818900 -0.658091 0.004463 10 1 0 2.810983 -1.043321 -0.248063 11 6 0 0.873743 -1.447461 0.515254 12 1 0 -0.120740 -1.102444 0.767245 13 6 0 1.074944 1.639331 0.560930 14 1 0 0.702876 1.363368 1.538179 15 1 0 0.958331 2.690274 0.340656 16 1 0 1.022986 -2.498929 0.712189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081968 0.000000 3 H 1.081477 1.804680 0.000000 4 C 1.327361 2.124437 2.125624 0.000000 5 H 2.125410 3.099803 2.522535 1.081398 0.000000 6 H 2.126435 2.519769 3.102051 1.083985 1.806161 7 C 4.622088 4.402355 5.678637 3.976961 4.658719 8 H 5.114041 4.795391 6.194818 4.518354 5.241321 9 C 4.586289 4.152538 5.570582 4.299564 5.117428 10 H 5.557324 5.003546 6.528465 5.355976 6.200281 11 C 3.838584 3.416929 4.695713 3.790030 4.619939 12 H 2.969399 2.786544 3.788897 2.862593 3.629055 13 C 4.628197 4.718589 5.621468 3.676112 4.071167 14 H 4.554066 4.775596 5.442516 3.595346 3.843331 15 H 5.114977 5.319945 6.085705 4.005568 4.219725 16 H 4.350799 3.808865 5.062072 4.557072 5.395742 6 7 8 9 10 6 H 0.000000 7 C 2.973828 0.000000 8 H 3.478134 1.093754 0.000000 9 C 3.521058 1.470990 2.165078 0.000000 10 H 4.566331 2.164242 2.492145 1.093802 0.000000 11 C 3.311278 2.478774 3.297822 1.333167 2.121057 12 H 2.564809 2.774634 3.667825 2.131077 3.103119 13 C 2.693005 1.333435 2.121245 2.478159 3.296199 14 H 2.823236 2.129955 3.102041 2.772019 3.664278 15 H 3.015302 2.127187 2.498120 3.473494 4.209353 16 H 4.240943 3.473779 4.211243 2.126743 2.497561 11 12 13 14 15 11 C 0.000000 12 H 1.082374 0.000000 13 C 3.093679 2.998258 0.000000 14 H 2.996053 2.711625 1.081482 0.000000 15 H 4.142282 3.966243 1.080094 1.805546 0.000000 16 H 1.080111 1.805910 4.141349 3.962584 5.202888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.829977 -0.428902 -0.280076 2 1 0 -2.345905 -1.178727 -0.891706 3 1 0 -3.830614 -0.708542 0.020127 4 6 0 -2.254300 0.716823 0.063142 5 1 0 -2.736515 1.468659 0.672758 6 1 0 -1.251469 0.995324 -0.239825 7 6 0 1.678731 0.563177 -0.505955 8 1 0 1.972478 0.805809 -1.531206 9 6 0 1.733936 -0.870655 -0.182085 10 1 0 2.640523 -1.375486 -0.527985 11 6 0 0.771399 -1.530375 0.462605 12 1 0 -0.142141 -1.065203 0.809871 13 6 0 1.322420 1.512122 0.360414 14 1 0 1.037124 1.308240 1.383470 15 1 0 1.300078 2.563055 0.112135 16 1 0 0.823189 -2.586265 0.684089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3459229 1.6066906 1.2645879 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5917497914 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000149 0.000018 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705880175093E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0034 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 0.000009233 0.000058630 0.000036725 2 1 0.000027597 -0.000028834 -0.000011358 3 1 0.000019988 0.000009452 0.000007184 4 6 -0.000005778 0.000006098 -0.000002564 5 1 0.000004190 -0.000022873 -0.000018030 6 1 -0.000054324 -0.000038829 -0.000010674 7 6 -0.000060989 -0.000012528 0.000129923 8 1 0.000003318 0.000011026 -0.000051967 9 6 0.000071253 -0.000054821 -0.000028254 10 1 0.000000660 -0.000004154 0.000013178 11 6 0.000079802 0.000059971 -0.000021372 12 1 -0.000109280 0.000016315 0.000028762 13 6 -0.000026734 0.000006487 -0.000045879 14 1 0.000031665 -0.000014195 -0.000035525 15 1 0.000026822 0.000010327 0.000031868 16 1 -0.000017422 -0.000002072 -0.000022017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129923 RMS 0.000039982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095845 RMS 0.000023026 Search for a local minimum. Step number 55 out of a maximum of 86 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 48 49 50 51 52 53 54 55 DE= -8.43D-07 DEPred=-5.49D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.18D-02 DXMaxT set to 7.00D-01 ITU= 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 -1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00039 0.00058 0.00133 0.00711 Eigenvalues --- 0.01082 0.01306 0.01516 0.01892 0.02271 Eigenvalues --- 0.02405 0.02463 0.02777 0.03126 0.03168 Eigenvalues --- 0.04165 0.05447 0.08956 0.09948 0.13152 Eigenvalues --- 0.13926 0.14543 0.15067 0.15811 0.15975 Eigenvalues --- 0.16126 0.16717 0.19721 0.27048 0.33201 Eigenvalues --- 0.33708 0.34251 0.34485 0.35202 0.35781 Eigenvalues --- 0.35964 0.36320 0.38410 0.40705 0.65512 Eigenvalues --- 0.81505 0.87187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-9.40277373D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19027 -2.34474 0.97619 0.24985 -0.07157 Iteration 1 RMS(Cart)= 0.00530797 RMS(Int)= 0.00008595 Iteration 2 RMS(Cart)= 0.00002713 RMS(Int)= 0.00008070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04462 0.00002 0.00006 0.00006 0.00012 2.04474 R2 2.04370 -0.00002 -0.00002 -0.00006 -0.00008 2.04361 R3 2.50835 -0.00006 0.00007 -0.00014 0.00002 2.50837 R4 6.45706 -0.00001 -0.01773 -0.00480 -0.02259 6.43447 R5 5.26581 -0.00003 -0.01486 -0.00595 -0.02084 5.24496 R6 2.04355 -0.00003 -0.00002 -0.00008 -0.00010 2.04345 R7 2.04843 -0.00004 0.00001 -0.00008 0.00003 2.04847 R8 5.08904 0.00002 0.00025 -0.00014 0.00021 5.08926 R9 5.33514 0.00001 0.00037 -0.00523 -0.00487 5.33027 R10 2.06690 0.00005 -0.00010 0.00013 0.00004 2.06693 R11 2.77977 0.00000 -0.00007 0.00008 -0.00003 2.77974 R12 2.51983 -0.00004 -0.00001 -0.00002 -0.00004 2.51979 R13 2.06699 0.00000 0.00004 -0.00013 -0.00009 2.06689 R14 2.51932 -0.00002 0.00011 -0.00006 -0.00005 2.51927 R15 2.04539 0.00010 0.00015 0.00008 0.00021 2.04560 R16 2.04111 0.00000 0.00000 -0.00005 -0.00005 2.04106 R17 2.04371 -0.00004 0.00001 -0.00012 -0.00009 2.04362 R18 2.04108 0.00000 0.00001 -0.00001 -0.00001 2.04107 A1 1.97325 0.00000 -0.00005 -0.00009 -0.00025 1.97300 A2 2.15354 0.00001 -0.00001 0.00015 0.00036 2.15390 A3 2.15639 -0.00001 0.00006 -0.00006 -0.00011 2.15628 A4 1.82909 -0.00001 0.00419 0.00102 0.00522 1.83432 A5 1.55120 -0.00003 0.00312 0.00081 0.00391 1.55511 A6 2.15613 -0.00001 0.00009 -0.00002 -0.00010 2.15603 A7 2.15403 -0.00001 0.00009 -0.00005 0.00036 2.15440 A8 1.97302 0.00002 -0.00018 0.00008 -0.00027 1.97276 A9 2.62848 0.00000 -0.00477 0.00029 -0.00447 2.62401 A10 2.23663 0.00000 -0.00482 0.00000 -0.00471 2.23192 A11 1.99603 -0.00001 0.00016 -0.00011 0.00001 1.99604 A12 2.12108 -0.00001 0.00007 -0.00011 -0.00008 2.12100 A13 2.16597 0.00002 -0.00022 0.00023 0.00008 2.16605 A14 1.99474 0.00003 0.00013 0.00015 0.00029 1.99504 A15 2.16727 -0.00005 -0.00020 -0.00012 -0.00035 2.16691 A16 2.12110 0.00002 0.00007 -0.00002 0.00006 2.12116 A17 1.99993 0.00002 0.00055 0.00163 0.00208 2.00201 A18 1.79838 -0.00003 -0.00138 -0.00130 -0.00261 1.79577 A19 2.15538 0.00003 0.00006 -0.00003 0.00000 2.15538 A20 2.15112 -0.00001 -0.00027 0.00018 -0.00007 2.15105 A21 1.97666 -0.00001 0.00021 -0.00015 0.00007 1.97673 A22 1.54480 0.00001 0.00200 0.00214 0.00434 1.54914 A23 1.68677 0.00001 -0.00236 0.00059 -0.00188 1.68490 A24 2.15431 -0.00004 -0.00002 -0.00029 -0.00024 2.15406 A25 2.15150 0.00003 -0.00004 0.00023 0.00014 2.15164 A26 1.97733 0.00001 0.00007 0.00006 0.00010 1.97743 D1 -2.32243 0.00000 0.00368 0.00015 0.00387 -2.31857 D2 -2.25360 0.00001 0.00423 -0.00011 0.00417 -2.24943 D3 0.82141 0.00000 0.00354 0.00026 0.00384 0.82525 D4 0.89024 0.00000 0.00409 0.00000 0.00415 0.89439 D5 3.13955 0.00000 0.00022 -0.00022 0.00000 3.13956 D6 -0.00140 0.00000 0.00025 -0.00030 0.00002 -0.00138 D7 0.00045 0.00000 0.00006 -0.00010 -0.00002 0.00042 D8 -3.14051 -0.00001 0.00010 -0.00018 0.00000 -3.14051 D9 -1.73897 -0.00002 0.00137 0.00038 0.00167 -1.73731 D10 2.16252 0.00000 0.00252 -0.00002 0.00244 2.16496 D11 -1.96663 0.00000 0.01606 0.00288 0.01879 -1.94785 D12 -1.97097 0.00001 0.01114 0.00194 0.01316 -1.95781 D13 1.17554 0.00000 0.01609 0.00281 0.01880 1.19434 D14 1.17120 0.00001 0.01118 0.00187 0.01318 1.18438 D15 2.15002 -0.00001 -0.00999 -0.00225 -0.01216 2.13785 D16 -1.98063 0.00002 -0.00987 -0.00173 -0.01158 -1.99221 D17 0.78670 0.00000 -0.00412 -0.00122 -0.00539 0.78132 D18 -2.34191 -0.00001 -0.00408 -0.00137 -0.00548 -2.34739 D19 -2.33962 0.00000 -0.00405 -0.00162 -0.00570 -2.34532 D20 0.81495 0.00000 -0.00401 -0.00177 -0.00579 0.80915 D21 1.69306 -0.00001 -0.00135 0.00162 0.00023 1.69329 D22 -3.12957 0.00000 0.00008 -0.00006 0.00003 -3.12954 D23 0.00058 -0.00003 0.00016 -0.00051 -0.00039 0.00019 D24 -1.46484 -0.00001 -0.00142 0.00204 0.00057 -1.46428 D25 -0.00429 0.00000 0.00001 0.00037 0.00036 -0.00392 D26 3.12586 -0.00003 0.00008 -0.00008 -0.00005 3.12580 D27 0.92036 0.00002 0.00212 -0.00021 0.00187 0.92223 D28 -0.00288 -0.00001 0.00042 -0.00013 0.00026 -0.00262 D29 3.13054 -0.00001 0.00029 -0.00020 0.00003 3.13058 D30 -2.20735 0.00001 0.00216 -0.00037 0.00177 -2.20558 D31 -3.13059 -0.00002 0.00046 -0.00029 0.00016 -3.13044 D32 0.00283 -0.00002 0.00033 -0.00037 -0.00007 0.00276 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015803 0.001800 NO RMS Displacement 0.005308 0.001200 NO Predicted change in Energy=-4.805723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721865 -0.729479 -0.603722 2 1 0 -2.085702 -1.395407 -1.171723 3 1 0 -3.708614 -1.135126 -0.426875 4 6 0 -2.330801 0.463116 -0.171629 5 1 0 -2.965450 1.130926 0.394552 6 1 0 -1.341512 0.868438 -0.350742 7 6 0 1.635321 0.772107 -0.283317 8 1 0 2.015692 1.089757 -1.258384 9 6 0 1.818701 -0.659097 0.002693 10 1 0 2.809829 -1.045611 -0.251403 11 6 0 0.872684 -1.447556 0.513234 12 1 0 -0.121086 -1.101169 0.766625 13 6 0 1.073033 1.637285 0.561251 14 1 0 0.696839 1.359005 1.536209 15 1 0 0.957775 2.688808 0.343059 16 1 0 1.020327 -2.499558 0.708358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082030 0.000000 3 H 1.081434 1.804546 0.000000 4 C 1.327373 2.124705 2.125535 0.000000 5 H 2.125321 3.099924 2.522306 1.081346 0.000000 6 H 2.126666 2.520481 3.102134 1.084002 1.805973 7 C 4.619792 4.396975 5.675895 3.979707 4.664263 8 H 5.116898 4.796351 6.197515 4.523905 5.248396 9 C 4.581422 4.143160 5.564382 4.302106 5.123069 10 H 5.551910 4.993553 6.521419 5.358050 6.205515 11 C 3.831971 3.404974 4.687186 3.792363 4.625357 12 H 2.963115 2.775515 3.780999 2.865335 3.634706 13 C 4.621686 4.709355 5.614874 3.674489 4.073516 14 H 4.541872 4.760485 5.429770 3.589697 3.842884 15 H 5.110854 5.313957 6.081978 4.004165 4.221533 16 H 4.342664 3.794900 5.051071 4.558713 5.400491 6 7 8 9 10 6 H 0.000000 7 C 2.979154 0.000000 8 H 3.484769 1.093773 0.000000 9 C 3.527779 1.470977 2.165089 0.000000 10 H 4.572426 2.164390 2.490876 1.093752 0.000000 11 C 3.318576 2.478510 3.298948 1.333143 2.121028 12 H 2.572411 2.774258 3.669692 2.131149 3.103181 13 C 2.693118 1.333415 2.121194 2.478180 3.297696 14 H 2.820659 2.129759 3.101874 2.771819 3.666397 15 H 3.013607 2.127243 2.498154 3.473544 4.210627 16 H 4.247749 3.473532 4.212126 2.126655 2.497483 11 12 13 14 15 11 C 0.000000 12 H 1.082484 0.000000 13 C 3.091713 2.994533 0.000000 14 H 2.992355 2.704388 1.081437 0.000000 15 H 4.140738 3.963241 1.080090 1.805567 0.000000 16 H 1.080083 1.806020 4.139793 3.959607 5.201586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.825141 -0.432592 -0.278198 2 1 0 -2.336635 -1.182972 -0.885718 3 1 0 -3.824125 -0.716585 0.023261 4 6 0 -2.256511 0.718407 0.059116 5 1 0 -2.743523 1.470429 0.664584 6 1 0 -1.255317 1.001721 -0.244863 7 6 0 1.680143 0.564361 -0.503990 8 1 0 1.979150 0.808854 -1.527298 9 6 0 1.734346 -0.869966 -0.182217 10 1 0 2.640431 -1.375180 -0.528717 11 6 0 0.771164 -1.529523 0.461626 12 1 0 -0.142085 -1.063867 0.809349 13 6 0 1.318521 1.511717 0.361887 14 1 0 1.028017 1.305832 1.383025 15 1 0 1.296996 2.563066 0.115316 16 1 0 0.821956 -2.585722 0.681720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3467493 1.6086631 1.2654042 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6067947877 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000321 -0.000401 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705873425842E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 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 0.000043665 0.000058559 0.000026892 2 1 0.000029534 0.000015809 0.000005006 3 1 -0.000007950 0.000002030 0.000012570 4 6 0.000018586 -0.000011232 -0.000022515 5 1 -0.000020037 -0.000005359 0.000000211 6 1 -0.000062950 -0.000080938 -0.000021703 7 6 -0.000021826 -0.000035539 0.000043749 8 1 0.000005032 0.000013636 -0.000041805 9 6 0.000069262 0.000016515 -0.000030358 10 1 0.000011721 -0.000003992 0.000010477 11 6 0.000000069 0.000004649 -0.000005363 12 1 -0.000059988 0.000000116 0.000022165 13 6 -0.000008981 0.000041131 -0.000011782 14 1 0.000009964 -0.000001411 -0.000001516 15 1 0.000018052 0.000003507 0.000024126 16 1 -0.000024153 -0.000017481 -0.000010155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080938 RMS 0.000028780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082564 RMS 0.000018274 Search for a local minimum. Step number 56 out of a maximum of 86 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 48 49 50 51 52 53 54 55 56 DE= -6.75D-07 DEPred=-4.81D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.13D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 -1 ITU= -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00036 0.00064 0.00139 0.00710 Eigenvalues --- 0.01108 0.01252 0.01554 0.01889 0.02267 Eigenvalues --- 0.02387 0.02457 0.02817 0.03038 0.03192 Eigenvalues --- 0.03865 0.05445 0.08950 0.09880 0.13173 Eigenvalues --- 0.13932 0.14552 0.15049 0.15893 0.16040 Eigenvalues --- 0.16205 0.16890 0.18939 0.27601 0.33260 Eigenvalues --- 0.33681 0.34085 0.34468 0.35258 0.35809 Eigenvalues --- 0.35965 0.36286 0.38399 0.39273 0.65915 Eigenvalues --- 0.82067 0.87403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.19229171D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11692 -1.23171 -0.26069 0.45202 -0.07653 Iteration 1 RMS(Cart)= 0.00695322 RMS(Int)= 0.00007850 Iteration 2 RMS(Cart)= 0.00005556 RMS(Int)= 0.00003888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04474 0.00000 0.00013 -0.00013 0.00001 2.04475 R2 2.04361 0.00001 -0.00009 0.00011 0.00002 2.04363 R3 2.50837 -0.00008 -0.00013 0.00010 0.00002 2.50839 R4 6.43447 -0.00002 -0.02838 -0.00305 -0.03147 6.40300 R5 5.24496 -0.00002 -0.02586 -0.00389 -0.02976 5.21521 R6 2.04345 0.00001 -0.00011 0.00012 0.00001 2.04346 R7 2.04847 -0.00005 -0.00015 -0.00013 -0.00023 2.04824 R8 5.08926 0.00003 0.00017 0.00264 0.00286 5.09212 R9 5.33027 0.00001 -0.00092 0.00532 0.00440 5.33467 R10 2.06693 0.00004 0.00009 0.00004 0.00013 2.06706 R11 2.77974 0.00000 0.00011 -0.00020 -0.00011 2.77964 R12 2.51979 0.00001 0.00003 -0.00003 -0.00001 2.51978 R13 2.06689 0.00001 -0.00006 0.00003 -0.00004 2.06685 R14 2.51927 0.00005 0.00011 -0.00002 0.00005 2.51932 R15 2.04560 0.00005 0.00029 -0.00001 0.00027 2.04587 R16 2.04106 0.00001 -0.00001 0.00002 0.00001 2.04107 R17 2.04362 -0.00001 -0.00007 0.00005 -0.00001 2.04360 R18 2.04107 0.00000 -0.00001 -0.00001 -0.00003 2.04105 A1 1.97300 0.00001 0.00005 0.00002 0.00001 1.97301 A2 2.15390 0.00001 -0.00014 0.00004 0.00002 2.15392 A3 2.15628 -0.00002 0.00008 -0.00005 -0.00003 2.15625 A4 1.83432 0.00000 0.00654 0.00069 0.00725 1.84157 A5 1.55511 -0.00001 0.00489 0.00063 0.00552 1.56063 A6 2.15603 -0.00002 0.00015 -0.00010 -0.00003 2.15600 A7 2.15440 0.00000 -0.00032 0.00001 -0.00014 2.15426 A8 1.97276 0.00002 0.00016 0.00009 0.00017 1.97292 A9 2.62401 0.00001 -0.00698 -0.00106 -0.00805 2.61596 A10 2.23192 0.00001 -0.00698 -0.00069 -0.00763 2.22429 A11 1.99604 0.00000 0.00006 0.00008 0.00013 1.99617 A12 2.12100 -0.00001 -0.00008 0.00004 -0.00006 2.12094 A13 2.16605 0.00001 0.00003 -0.00011 -0.00006 2.16598 A14 1.99504 0.00002 0.00031 0.00004 0.00036 1.99539 A15 2.16691 -0.00003 -0.00032 -0.00010 -0.00044 2.16647 A16 2.12116 0.00001 0.00001 0.00006 0.00008 2.12125 A17 2.00201 0.00000 0.00109 0.00041 0.00144 2.00346 A18 1.79577 -0.00001 -0.00167 -0.00009 -0.00172 1.79406 A19 2.15538 0.00001 0.00007 0.00002 0.00009 2.15547 A20 2.15105 0.00001 -0.00007 -0.00002 -0.00008 2.15097 A21 1.97673 -0.00002 0.00000 -0.00001 0.00000 1.97673 A22 1.54914 0.00001 0.00377 -0.00045 0.00341 1.55255 A23 1.68490 0.00001 -0.00327 -0.00118 -0.00450 1.68039 A24 2.15406 -0.00001 -0.00031 0.00008 -0.00021 2.15385 A25 2.15164 0.00001 0.00026 -0.00007 0.00018 2.15182 A26 1.97743 0.00000 0.00005 -0.00001 0.00003 1.97746 D1 -2.31857 0.00000 0.00640 0.00107 0.00748 -2.31109 D2 -2.24943 0.00001 0.00696 0.00108 0.00806 -2.24137 D3 0.82525 0.00001 0.00638 0.00101 0.00740 0.83265 D4 0.89439 0.00001 0.00694 0.00102 0.00799 0.90237 D5 3.13956 -0.00001 -0.00007 0.00000 -0.00008 3.13948 D6 -0.00138 0.00000 -0.00015 -0.00008 -0.00022 -0.00160 D7 0.00042 0.00000 -0.00009 -0.00007 -0.00016 0.00026 D8 -3.14051 0.00000 -0.00018 -0.00014 -0.00030 -3.14082 D9 -1.73731 -0.00001 0.00133 0.00035 0.00165 -1.73566 D10 2.16496 -0.00001 0.00206 0.00012 0.00214 2.16710 D11 -1.94785 -0.00001 0.02245 0.00321 0.02559 -1.92226 D12 -1.95781 0.00000 0.01593 0.00212 0.01808 -1.93974 D13 1.19434 0.00000 0.02238 0.00314 0.02546 1.21980 D14 1.18438 0.00000 0.01585 0.00206 0.01795 1.20233 D15 2.13785 0.00000 -0.01419 -0.00225 -0.01641 2.12144 D16 -1.99221 0.00002 -0.01361 -0.00243 -0.01605 -2.00826 D17 0.78132 0.00000 -0.00474 0.00139 -0.00337 0.77794 D18 -2.34739 0.00000 -0.00496 0.00156 -0.00342 -2.35082 D19 -2.34532 0.00000 -0.00507 0.00136 -0.00373 -2.34906 D20 0.80915 0.00000 -0.00530 0.00153 -0.00378 0.80537 D21 1.69329 0.00000 -0.00192 -0.00143 -0.00337 1.68992 D22 -3.12954 0.00000 -0.00003 0.00003 0.00000 -3.12954 D23 0.00019 -0.00002 -0.00050 0.00028 -0.00024 -0.00005 D24 -1.46428 0.00000 -0.00156 -0.00140 -0.00299 -1.46727 D25 -0.00392 0.00000 0.00033 0.00006 0.00039 -0.00354 D26 3.12580 -0.00002 -0.00014 0.00031 0.00015 3.12595 D27 0.92223 0.00000 0.00167 -0.00070 0.00093 0.92316 D28 -0.00262 -0.00002 0.00014 -0.00026 -0.00013 -0.00275 D29 3.13058 -0.00002 0.00018 -0.00038 -0.00023 3.13035 D30 -2.20558 0.00000 0.00142 -0.00052 0.00087 -2.20471 D31 -3.13044 -0.00001 -0.00010 -0.00008 -0.00018 -3.13062 D32 0.00276 -0.00002 -0.00007 -0.00020 -0.00029 0.00247 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.020574 0.001800 NO RMS Displacement 0.006959 0.001200 NO Predicted change in Energy=-4.025678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715657 -0.729749 -0.598249 2 1 0 -2.075140 -1.395593 -1.161441 3 1 0 -3.699496 -1.140860 -0.417779 4 6 0 -2.332683 0.468797 -0.175451 5 1 0 -2.971764 1.136517 0.385843 6 1 0 -1.346306 0.879325 -0.357992 7 6 0 1.635397 0.771266 -0.282527 8 1 0 2.018068 1.091107 -1.256054 9 6 0 1.817805 -0.660542 0.000774 10 1 0 2.808221 -1.047819 -0.254843 11 6 0 0.871227 -1.448622 0.510929 12 1 0 -0.121979 -1.101381 0.765972 13 6 0 1.070983 1.634583 0.562522 14 1 0 0.692559 1.353978 1.535941 15 1 0 0.956224 2.686603 0.346544 16 1 0 1.017712 -2.501170 0.703994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082033 0.000000 3 H 1.081443 1.804565 0.000000 4 C 1.327381 2.124725 2.125534 0.000000 5 H 2.125317 3.099936 2.522270 1.081353 0.000000 6 H 2.126491 2.520314 3.101971 1.083880 1.805976 7 C 4.613503 4.385871 5.668828 3.981032 4.669696 8 H 5.114330 4.790300 6.194749 4.525926 5.253218 9 C 4.573390 4.128688 5.553962 4.304999 5.130074 10 H 5.543675 4.978964 6.510421 5.360534 6.212087 11 C 3.822668 3.388320 4.674261 3.796400 4.633267 12 H 2.954044 2.759768 3.768481 2.870357 3.643344 13 C 4.612602 4.695967 5.605492 3.672684 4.077142 14 H 4.529086 4.743013 5.415846 3.586712 3.846723 15 H 5.103607 5.303538 6.075310 4.001007 4.222961 16 H 4.332646 3.777286 5.035958 4.562815 5.408318 6 7 8 9 10 6 H 0.000000 7 C 2.984615 0.000000 8 H 3.488606 1.093842 0.000000 9 C 3.537159 1.470920 2.165178 0.000000 10 H 4.580897 2.164567 2.490335 1.093731 0.000000 11 C 3.330437 2.478192 3.299651 1.333169 2.121084 12 H 2.585627 2.773902 3.670884 2.131344 3.103386 13 C 2.694632 1.333412 2.121215 2.478084 3.298691 14 H 2.822985 2.129629 3.101823 2.771499 3.667636 15 H 3.010692 2.127327 2.498287 3.473508 4.211587 16 H 4.259594 3.473269 4.212713 2.126636 2.497503 11 12 13 14 15 11 C 0.000000 12 H 1.082627 0.000000 13 C 3.090100 2.991663 0.000000 14 H 2.989505 2.699095 1.081429 0.000000 15 H 4.139364 3.960715 1.080075 1.805568 0.000000 16 H 1.080088 1.806142 4.138515 3.957275 5.200437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.817515 -0.437915 -0.275251 2 1 0 -2.322536 -1.187791 -0.878142 3 1 0 -3.813551 -0.729174 0.029050 4 6 0 -2.259364 0.720579 0.053840 5 1 0 -2.752935 1.472101 0.654611 6 1 0 -1.261121 1.010912 -0.252773 7 6 0 1.679651 0.566318 -0.502022 8 1 0 1.981627 0.813234 -1.523948 9 6 0 1.734622 -0.868480 -0.182747 10 1 0 2.640792 -1.372953 -0.530038 11 6 0 0.771524 -1.529153 0.460132 12 1 0 -0.141868 -1.064138 0.808784 13 6 0 1.313673 1.511509 0.364385 14 1 0 1.020192 1.303073 1.384146 15 1 0 1.291412 2.563316 0.119906 16 1 0 0.822441 -2.585734 0.678382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452228 1.6122083 1.2669864 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6287979957 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000296 -0.000649 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705868180979E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0034 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 0.000026205 0.000054565 0.000037241 2 1 0.000029642 0.000015515 0.000001124 3 1 -0.000006248 0.000005260 0.000004068 4 6 -0.000017812 -0.000044368 -0.000016958 5 1 -0.000014535 -0.000004800 0.000000156 6 1 -0.000013287 -0.000055340 -0.000023128 7 6 0.000005946 0.000000455 -0.000030563 8 1 -0.000000579 0.000002521 -0.000006592 9 6 0.000024474 0.000006369 -0.000010010 10 1 0.000004372 0.000001112 0.000005748 11 6 -0.000036301 -0.000028151 0.000000175 12 1 0.000010649 -0.000010406 -0.000001607 13 6 0.000002704 0.000059909 0.000012965 14 1 -0.000004092 0.000009075 0.000011751 15 1 0.000016826 0.000000821 0.000015076 16 1 -0.000027965 -0.000012538 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059909 RMS 0.000021620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075280 RMS 0.000015993 Search for a local minimum. Step number 57 out of a maximum of 86 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 47 48 49 50 52 53 54 55 56 57 DE= -5.24D-07 DEPred=-4.03D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.03D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 1 ITU= -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00036 0.00057 0.00145 0.00718 Eigenvalues --- 0.01091 0.01199 0.01531 0.01881 0.02198 Eigenvalues --- 0.02384 0.02455 0.02741 0.03000 0.03157 Eigenvalues --- 0.03544 0.05524 0.09060 0.09931 0.13090 Eigenvalues --- 0.13720 0.14585 0.15072 0.15852 0.16035 Eigenvalues --- 0.16220 0.16778 0.18843 0.27259 0.33254 Eigenvalues --- 0.33635 0.34004 0.34478 0.35244 0.35788 Eigenvalues --- 0.35958 0.36023 0.38672 0.39261 0.66501 Eigenvalues --- 0.82001 0.88245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-3.43033920D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99380 0.44281 -0.68306 0.07121 0.17525 Iteration 1 RMS(Cart)= 0.00176254 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04475 0.00000 0.00004 0.00005 0.00009 2.04484 R2 2.04363 0.00000 -0.00004 -0.00002 -0.00006 2.04358 R3 2.50839 -0.00008 -0.00006 -0.00002 -0.00006 2.50832 R4 6.40300 -0.00003 -0.00717 -0.00245 -0.00963 6.39337 R5 5.21521 -0.00001 -0.00885 -0.00012 -0.00897 5.20623 R6 2.04346 0.00001 -0.00005 -0.00001 -0.00006 2.04340 R7 2.04824 0.00001 -0.00007 0.00008 0.00002 2.04826 R8 5.09212 0.00003 -0.00011 0.00084 0.00074 5.09286 R9 5.33467 0.00001 -0.00061 0.00205 0.00144 5.33611 R10 2.06706 0.00001 0.00005 0.00001 0.00006 2.06712 R11 2.77964 0.00004 0.00007 -0.00002 0.00004 2.77967 R12 2.51978 0.00004 0.00000 0.00000 0.00000 2.51978 R13 2.06685 0.00000 -0.00001 -0.00002 -0.00004 2.06681 R14 2.51932 0.00005 0.00002 0.00000 0.00001 2.51933 R15 2.04587 -0.00002 0.00011 -0.00001 0.00009 2.04596 R16 2.04107 0.00001 0.00003 -0.00006 -0.00003 2.04104 R17 2.04360 0.00001 -0.00001 0.00000 -0.00001 2.04360 R18 2.04105 0.00000 -0.00001 -0.00001 -0.00002 2.04102 A1 1.97301 0.00001 0.00011 0.00002 0.00012 1.97313 A2 2.15392 0.00001 -0.00015 -0.00004 -0.00016 2.15376 A3 2.15625 -0.00001 0.00004 0.00001 0.00004 2.15629 A4 1.84157 0.00000 0.00178 -0.00015 0.00164 1.84321 A5 1.56063 0.00000 0.00156 -0.00051 0.00105 1.56168 A6 2.15600 -0.00002 0.00004 -0.00001 0.00002 2.15602 A7 2.15426 0.00001 -0.00024 -0.00005 -0.00024 2.15401 A8 1.97292 0.00001 0.00019 0.00006 0.00023 1.97315 A9 2.61596 0.00001 -0.00149 -0.00055 -0.00205 2.61391 A10 2.22429 0.00001 -0.00151 -0.00041 -0.00191 2.22238 A11 1.99617 0.00000 -0.00002 -0.00005 -0.00007 1.99610 A12 2.12094 -0.00001 -0.00003 0.00002 -0.00002 2.12092 A13 2.16598 0.00001 0.00006 0.00003 0.00010 2.16608 A14 1.99539 0.00000 0.00008 -0.00005 0.00004 1.99543 A15 2.16647 0.00000 -0.00010 0.00002 -0.00008 2.16639 A16 2.12125 0.00000 0.00002 0.00003 0.00005 2.12130 A17 2.00346 -0.00001 0.00075 -0.00059 0.00015 2.00361 A18 1.79406 -0.00001 0.00006 -0.00047 -0.00040 1.79366 A19 2.15547 -0.00001 0.00005 -0.00005 0.00000 2.15546 A20 2.15097 0.00003 0.00002 0.00006 0.00009 2.15105 A21 1.97673 -0.00002 -0.00007 -0.00001 -0.00008 1.97664 A22 1.55255 -0.00002 0.00120 -0.00092 0.00030 1.55285 A23 1.68039 0.00003 -0.00090 0.00025 -0.00066 1.67973 A24 2.15385 0.00000 -0.00009 -0.00003 -0.00011 2.15374 A25 2.15182 0.00000 0.00013 0.00000 0.00012 2.15194 A26 1.97746 -0.00001 -0.00004 0.00003 -0.00001 1.97745 D1 -2.31109 0.00000 0.00175 0.00052 0.00228 -2.30881 D2 -2.24137 0.00000 0.00177 0.00051 0.00228 -2.23909 D3 0.83265 0.00001 0.00177 0.00051 0.00229 0.83494 D4 0.90237 0.00001 0.00180 0.00049 0.00229 0.90467 D5 3.13948 -0.00001 -0.00009 0.00002 -0.00007 3.13941 D6 -0.00160 0.00000 -0.00014 0.00005 -0.00008 -0.00168 D7 0.00026 0.00000 -0.00006 0.00000 -0.00006 0.00020 D8 -3.14082 0.00001 -0.00011 0.00004 -0.00007 -3.14088 D9 -1.73566 0.00001 0.00055 -0.00089 -0.00035 -1.73601 D10 2.16710 -0.00001 -0.00016 -0.00006 -0.00023 2.16688 D11 -1.92226 -0.00001 0.00529 0.00055 0.00582 -1.91644 D12 -1.93974 -0.00002 0.00358 0.00038 0.00397 -1.93576 D13 1.21980 -0.00001 0.00524 0.00058 0.00581 1.22561 D14 1.20233 -0.00001 0.00353 0.00042 0.00396 1.20629 D15 2.12144 0.00000 -0.00375 -0.00034 -0.00408 2.11735 D16 -2.00826 0.00000 -0.00351 -0.00045 -0.00396 -2.01222 D17 0.77794 0.00000 0.00012 -0.00031 -0.00020 0.77774 D18 -2.35082 0.00000 0.00003 -0.00030 -0.00028 -2.35109 D19 -2.34906 0.00000 0.00001 -0.00027 -0.00026 -2.34932 D20 0.80537 0.00000 -0.00007 -0.00026 -0.00034 0.80503 D21 1.68992 0.00001 -0.00060 -0.00031 -0.00091 1.68901 D22 -3.12954 -0.00001 -0.00010 -0.00013 -0.00023 -3.12977 D23 -0.00005 -0.00001 -0.00032 0.00000 -0.00033 -0.00037 D24 -1.46727 0.00001 -0.00049 -0.00035 -0.00084 -1.46811 D25 -0.00354 -0.00001 0.00001 -0.00017 -0.00016 -0.00370 D26 3.12595 -0.00001 -0.00021 -0.00005 -0.00026 3.12569 D27 0.92316 -0.00001 -0.00105 0.00136 0.00030 0.92346 D28 -0.00275 -0.00001 -0.00015 0.00018 0.00004 -0.00271 D29 3.13035 -0.00001 -0.00006 -0.00001 -0.00008 3.13027 D30 -2.20471 0.00000 -0.00114 0.00137 0.00022 -2.20450 D31 -3.13062 0.00000 -0.00024 0.00019 -0.00005 -3.13067 D32 0.00247 -0.00001 -0.00015 -0.00001 -0.00016 0.00231 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-9.605732D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713574 -0.729918 -0.596981 2 1 0 -2.071741 -1.395280 -1.159335 3 1 0 -3.696521 -1.142704 -0.415653 4 6 0 -2.332854 0.469997 -0.176140 5 1 0 -2.973087 1.137340 0.384226 6 1 0 -1.347230 0.881935 -0.359644 7 6 0 1.635042 0.771060 -0.282406 8 1 0 2.017937 1.091154 -1.255798 9 6 0 1.817092 -0.660927 0.000326 10 1 0 2.807357 -1.048395 -0.255496 11 6 0 0.870294 -1.448852 0.510327 12 1 0 -0.122808 -1.101334 0.765602 13 6 0 1.070677 1.634234 0.562820 14 1 0 0.691889 1.353254 1.535984 15 1 0 0.956381 2.686403 0.347389 16 1 0 1.016316 -2.501527 0.702963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082080 0.000000 3 H 1.081414 1.804651 0.000000 4 C 1.327348 2.124644 2.125502 0.000000 5 H 2.125269 3.099866 2.522254 1.081322 0.000000 6 H 2.126334 2.519946 3.101849 1.083892 1.806098 7 C 4.611112 4.382040 5.666199 3.980720 4.670483 8 H 5.112489 4.787184 6.192818 4.525581 5.253774 9 C 4.570390 4.123968 5.550232 4.304902 5.130981 10 H 5.540643 4.974219 6.506533 5.360371 6.212908 11 C 3.819307 3.383225 4.669793 3.796495 4.634207 12 H 2.950703 2.755019 3.764107 2.870586 3.644338 13 C 4.610304 4.692394 5.603121 3.672265 4.078091 14 H 4.526182 4.738865 5.412655 3.586166 3.847755 15 H 5.102123 5.300932 6.074026 4.000700 4.223940 16 H 4.329034 3.772007 5.030759 4.562863 5.409093 6 7 8 9 10 6 H 0.000000 7 C 2.985331 0.000000 8 H 3.488726 1.093874 0.000000 9 C 3.538775 1.470941 2.165173 0.000000 10 H 4.582315 2.164593 2.490272 1.093710 0.000000 11 C 3.332690 2.478159 3.299683 1.333174 2.121100 12 H 2.588193 2.773845 3.670947 2.131388 3.103436 13 C 2.695026 1.333410 2.121227 2.478164 3.298817 14 H 2.823748 2.129561 3.101797 2.771507 3.667769 15 H 3.010419 2.127384 2.498386 3.473600 4.211686 16 H 4.261842 3.473269 4.212760 2.126676 2.497612 11 12 13 14 15 11 C 0.000000 12 H 1.082675 0.000000 13 C 3.090036 2.991464 0.000000 14 H 2.989248 2.698559 1.081425 0.000000 15 H 4.139359 3.960619 1.080062 1.805547 0.000000 16 H 1.080073 1.806120 4.138491 3.957084 5.200447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.815169 -0.438763 -0.274643 2 1 0 -2.318520 -1.188233 -0.876749 3 1 0 -3.810411 -0.731915 0.030334 4 6 0 -2.259565 0.721403 0.052729 5 1 0 -2.754644 1.472603 0.652604 6 1 0 -1.262020 1.013348 -0.254670 7 6 0 1.679320 0.566426 -0.501614 8 1 0 1.981684 0.813572 -1.523404 9 6 0 1.734046 -0.868500 -0.182776 10 1 0 2.640163 -1.373016 -0.530077 11 6 0 0.770739 -1.529128 0.459845 12 1 0 -0.142628 -1.063981 0.808536 13 6 0 1.313098 1.511455 0.364864 14 1 0 1.019059 1.302683 1.384391 15 1 0 1.291234 2.563357 0.120816 16 1 0 0.821278 -2.585776 0.677787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3445403 1.6136060 1.2676945 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6383900685 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000070 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705866655277E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 1.0034 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 0.000031420 0.000003606 0.000009577 2 1 0.000009519 0.000015259 0.000009186 3 1 -0.000016289 -0.000003646 0.000001838 4 6 0.000010841 -0.000016559 -0.000015657 5 1 -0.000013853 0.000009185 0.000008461 6 1 -0.000019342 -0.000037831 -0.000011481 7 6 0.000018333 -0.000000026 -0.000060339 8 1 -0.000000192 0.000001619 0.000008848 9 6 -0.000002610 0.000023835 0.000006222 10 1 0.000008367 -0.000001294 0.000001654 11 6 -0.000056341 -0.000021969 -0.000005174 12 1 0.000032898 -0.000011482 -0.000005561 13 6 0.000009651 0.000042462 0.000023527 14 1 -0.000005399 0.000013089 0.000020866 15 1 0.000012460 -0.000000236 0.000004817 16 1 -0.000019464 -0.000016010 0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060339 RMS 0.000019519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042388 RMS 0.000013338 Search for a local minimum. Step number 58 out of a maximum of 86 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 47 48 49 50 52 53 54 55 56 57 58 DE= -1.53D-07 DEPred=-9.61D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.85D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 -1 ITU= 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00034 0.00057 0.00144 0.00648 Eigenvalues --- 0.00720 0.01148 0.01534 0.01819 0.02023 Eigenvalues --- 0.02364 0.02443 0.02486 0.02955 0.03188 Eigenvalues --- 0.03352 0.05711 0.08797 0.09797 0.13002 Eigenvalues --- 0.13611 0.14525 0.15169 0.15732 0.15953 Eigenvalues --- 0.16095 0.16746 0.19519 0.27736 0.33224 Eigenvalues --- 0.33627 0.34252 0.34526 0.35273 0.35755 Eigenvalues --- 0.35965 0.36080 0.38479 0.40722 0.66688 Eigenvalues --- 0.82770 0.86647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-3.18376760D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32909 -1.02257 -0.69157 0.47382 -0.08876 Iteration 1 RMS(Cart)= 0.00331321 RMS(Int)= 0.00001162 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04484 -0.00002 0.00008 -0.00003 0.00005 2.04488 R2 2.04358 0.00002 -0.00004 0.00003 0.00000 2.04357 R3 2.50832 -0.00001 -0.00007 0.00003 -0.00004 2.50828 R4 6.39337 -0.00003 -0.01478 -0.00278 -0.01756 6.37581 R5 5.20623 0.00000 -0.01323 0.00011 -0.01312 5.19311 R6 2.04340 0.00002 -0.00004 0.00002 -0.00002 2.04339 R7 2.04826 0.00000 -0.00004 -0.00007 -0.00010 2.04816 R8 5.09286 0.00002 0.00182 0.00192 0.00374 5.09660 R9 5.33611 0.00001 0.00491 0.00240 0.00731 5.34342 R10 2.06712 -0.00001 0.00010 0.00004 0.00013 2.06726 R11 2.77967 0.00003 0.00001 0.00001 0.00002 2.77970 R12 2.51978 0.00004 0.00001 0.00000 0.00001 2.51979 R13 2.06681 0.00001 -0.00003 0.00001 -0.00002 2.06679 R14 2.51933 0.00004 0.00004 -0.00001 0.00002 2.51936 R15 2.04596 -0.00004 0.00013 0.00000 0.00013 2.04609 R16 2.04104 0.00001 -0.00003 0.00001 -0.00001 2.04103 R17 2.04360 0.00001 0.00001 -0.00002 -0.00001 2.04359 R18 2.04102 0.00000 -0.00004 0.00000 -0.00004 2.04099 A1 1.97313 0.00000 0.00021 -0.00004 0.00017 1.97330 A2 2.15376 0.00000 -0.00028 0.00008 -0.00020 2.15356 A3 2.15629 0.00000 0.00007 -0.00004 0.00003 2.15632 A4 1.84321 -0.00001 0.00258 -0.00041 0.00217 1.84538 A5 1.56168 0.00000 0.00164 -0.00087 0.00077 1.56244 A6 2.15602 -0.00001 0.00003 -0.00004 -0.00001 2.15601 A7 2.15401 0.00001 -0.00042 0.00001 -0.00040 2.15361 A8 1.97315 0.00000 0.00039 0.00002 0.00041 1.97356 A9 2.61391 0.00001 -0.00372 0.00002 -0.00369 2.61022 A10 2.22238 0.00000 -0.00333 0.00020 -0.00312 2.21926 A11 1.99610 0.00000 -0.00005 0.00002 -0.00003 1.99607 A12 2.12092 0.00000 -0.00002 -0.00004 -0.00006 2.12086 A13 2.16608 0.00000 0.00007 0.00002 0.00009 2.16617 A14 1.99543 -0.00001 0.00006 0.00006 0.00012 1.99555 A15 2.16639 0.00002 -0.00013 -0.00003 -0.00016 2.16623 A16 2.12130 -0.00001 0.00007 -0.00004 0.00004 2.12133 A17 2.00361 -0.00001 -0.00019 -0.00001 -0.00020 2.00341 A18 1.79366 -0.00001 -0.00037 -0.00105 -0.00142 1.79224 A19 2.15546 -0.00001 0.00002 0.00002 0.00004 2.15550 A20 2.15105 0.00002 0.00009 0.00002 0.00011 2.15116 A21 1.97664 -0.00001 -0.00011 -0.00004 -0.00015 1.97650 A22 1.55285 -0.00002 -0.00008 -0.00092 -0.00099 1.55186 A23 1.67973 0.00003 -0.00157 0.00079 -0.00078 1.67895 A24 2.15374 0.00001 -0.00013 -0.00005 -0.00017 2.15357 A25 2.15194 0.00000 0.00015 0.00001 0.00016 2.15210 A26 1.97745 -0.00001 -0.00002 0.00003 0.00001 1.97746 D1 -2.30881 0.00000 0.00392 0.00007 0.00400 -2.30482 D2 -2.23909 0.00000 0.00404 -0.00006 0.00398 -2.23511 D3 0.83494 0.00001 0.00391 0.00015 0.00406 0.83900 D4 0.90467 0.00001 0.00402 0.00002 0.00404 0.90871 D5 3.13941 -0.00001 -0.00009 -0.00011 -0.00020 3.13920 D6 -0.00168 -0.00001 -0.00015 -0.00014 -0.00028 -0.00196 D7 0.00020 0.00000 -0.00011 -0.00003 -0.00013 0.00007 D8 -3.14088 0.00000 -0.00016 -0.00006 -0.00021 -3.14109 D9 -1.73601 0.00001 -0.00059 -0.00102 -0.00161 -1.73762 D10 2.16688 0.00000 -0.00023 -0.00008 -0.00031 2.16656 D11 -1.91644 -0.00001 0.00933 0.00014 0.00946 -1.90698 D12 -1.93576 -0.00002 0.00650 0.00009 0.00658 -1.92918 D13 1.22561 0.00000 0.00928 0.00011 0.00939 1.23500 D14 1.20629 -0.00001 0.00645 0.00006 0.00651 1.21280 D15 2.11735 0.00000 -0.00628 -0.00009 -0.00637 2.11098 D16 -2.01222 0.00000 -0.00622 -0.00014 -0.00636 -2.01858 D17 0.77774 0.00000 0.00007 -0.00018 -0.00011 0.77764 D18 -2.35109 0.00000 -0.00001 -0.00021 -0.00022 -2.35131 D19 -2.34932 0.00000 -0.00001 -0.00024 -0.00025 -2.34957 D20 0.80503 0.00000 -0.00009 -0.00028 -0.00036 0.80467 D21 1.68901 0.00002 -0.00224 0.00030 -0.00194 1.68707 D22 -3.12977 -0.00001 -0.00028 0.00008 -0.00020 -3.12997 D23 -0.00037 0.00000 -0.00032 -0.00004 -0.00036 -0.00073 D24 -1.46811 0.00002 -0.00215 0.00037 -0.00178 -1.46989 D25 -0.00370 0.00000 -0.00020 0.00015 -0.00004 -0.00374 D26 3.12569 0.00000 -0.00023 0.00003 -0.00020 3.12549 D27 0.92346 0.00000 0.00055 0.00160 0.00214 0.92560 D28 -0.00271 -0.00001 -0.00002 -0.00022 -0.00024 -0.00295 D29 3.13027 -0.00001 -0.00015 -0.00008 -0.00023 3.13004 D30 -2.20450 0.00000 0.00046 0.00156 0.00202 -2.20247 D31 -3.13067 0.00000 -0.00010 -0.00026 -0.00036 -3.13102 D32 0.00231 0.00000 -0.00024 -0.00011 -0.00035 0.00196 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011693 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-1.982865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709562 -0.730837 -0.595291 2 1 0 -2.065554 -1.395264 -1.156309 3 1 0 -3.690972 -1.146584 -0.412427 4 6 0 -2.332801 0.471452 -0.177742 5 1 0 -2.975108 1.138054 0.381116 6 1 0 -1.348572 0.885868 -0.362840 7 6 0 1.634036 0.770936 -0.282265 8 1 0 2.016364 1.091404 -1.255836 9 6 0 1.814995 -0.661449 -0.000790 10 1 0 2.804575 -1.049801 -0.257879 11 6 0 0.867858 -1.448657 0.509720 12 1 0 -0.124572 -1.100155 0.766559 13 6 0 1.071141 1.634055 0.564004 14 1 0 0.692852 1.352572 1.537213 15 1 0 0.957772 2.686521 0.349633 16 1 0 1.012718 -2.501675 0.701320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082105 0.000000 3 H 1.081412 1.804768 0.000000 4 C 1.327326 2.124534 2.125499 0.000000 5 H 2.125239 3.099785 2.522249 1.081313 0.000000 6 H 2.126044 2.519369 3.101638 1.083840 1.806291 7 C 4.606533 4.375311 5.661231 3.979500 4.671088 8 H 5.107960 4.780740 6.188184 4.523480 5.253245 9 C 4.563974 4.114896 5.542606 4.303370 5.131194 10 H 5.533651 4.964341 6.498107 5.358477 6.212871 11 C 3.812381 3.373931 4.660959 3.795213 4.634221 12 H 2.945030 2.748076 3.756511 2.870180 3.644681 13 C 4.607645 4.687762 5.600276 3.672691 4.080637 14 H 4.523780 4.734392 5.409694 3.587759 3.851819 15 H 5.101035 5.298050 6.073240 4.001565 4.226853 16 H 4.321161 3.761740 5.020100 4.561220 5.408596 6 7 8 9 10 6 H 0.000000 7 C 2.985910 0.000000 8 H 3.487475 1.093944 0.000000 9 C 3.540258 1.470952 2.165221 0.000000 10 H 4.583281 2.164680 2.490372 1.093701 0.000000 11 C 3.335256 2.478077 3.299722 1.333187 2.121124 12 H 2.591912 2.773755 3.671052 2.131481 3.103532 13 C 2.697005 1.333415 2.121257 2.478235 3.298995 14 H 2.827618 2.129467 3.101776 2.771451 3.667851 15 H 3.011510 2.127462 2.498509 3.473691 4.211871 16 H 4.264220 3.473249 4.212835 2.126744 2.497750 11 12 13 14 15 11 C 0.000000 12 H 1.082745 0.000000 13 C 3.089884 2.991098 0.000000 14 H 2.988855 2.697769 1.081421 0.000000 15 H 4.139253 3.960330 1.080043 1.805533 0.000000 16 H 1.080065 1.806085 4.138421 3.956798 5.200393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.811129 -0.439165 -0.273528 2 1 0 -2.312279 -1.188226 -0.874366 3 1 0 -3.805138 -0.734974 0.032895 4 6 0 -2.259175 0.723596 0.050707 5 1 0 -2.756352 1.474562 0.649125 6 1 0 -1.262784 1.017699 -0.258188 7 6 0 1.678690 0.565721 -0.501298 8 1 0 1.980702 0.812961 -1.523245 9 6 0 1.731619 -0.869459 -0.183245 10 1 0 2.636676 -1.375205 -0.531489 11 6 0 0.767819 -1.528841 0.459944 12 1 0 -0.144470 -1.062352 0.809879 13 6 0 1.314276 1.510880 0.365807 14 1 0 1.020505 1.301884 1.385362 15 1 0 1.293872 2.562953 0.122459 16 1 0 0.816664 -2.585694 0.677240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3432750 1.6162793 1.2692136 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6573190392 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000069 0.000219 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705863824688E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0034 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 0.000011483 -0.000034864 -0.000009901 2 1 -0.000005133 0.000003234 0.000014751 3 1 -0.000013608 -0.000007503 -0.000005236 4 6 0.000007468 -0.000014856 -0.000009790 5 1 -0.000000031 0.000017916 0.000011502 6 1 0.000000803 0.000006866 0.000000776 7 6 0.000033032 0.000019155 -0.000103716 8 1 -0.000004220 -0.000008941 0.000041733 9 6 -0.000037150 0.000028652 0.000028792 10 1 0.000003442 0.000002125 -0.000008385 11 6 -0.000073532 -0.000017916 -0.000000403 12 1 0.000064489 -0.000013263 -0.000021307 13 6 0.000024276 0.000014709 0.000033196 14 1 -0.000011274 0.000019853 0.000029423 15 1 0.000007446 -0.000001152 -0.000007168 16 1 -0.000007490 -0.000014013 0.000005734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103716 RMS 0.000026700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066696 RMS 0.000017592 Search for a local minimum. Step number 59 out of a maximum of 86 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 47 48 49 50 52 53 54 55 56 57 58 59 DE= -2.83D-07 DEPred=-1.98D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.18D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 1 ITU= -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00032 0.00055 0.00141 0.00323 Eigenvalues --- 0.00718 0.01078 0.01559 0.01807 0.02014 Eigenvalues --- 0.02348 0.02422 0.02484 0.02921 0.03177 Eigenvalues --- 0.03360 0.05687 0.08657 0.09778 0.13117 Eigenvalues --- 0.13685 0.14517 0.15098 0.15818 0.16006 Eigenvalues --- 0.16091 0.16814 0.20537 0.28071 0.33227 Eigenvalues --- 0.33613 0.34341 0.34535 0.35340 0.35750 Eigenvalues --- 0.35962 0.36319 0.38404 0.42109 0.66864 Eigenvalues --- 0.80728 0.87739 Eigenvalue 1 is 9.96D-05 Eigenvector: R4 R5 D13 D11 D15 1 0.48667 0.47702 -0.33929 -0.33715 0.24040 D16 D14 D12 D4 D2 1 0.23847 -0.22788 -0.22574 -0.10440 -0.10372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-5.70951322D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.60343 -4.28989 0.90271 1.29226 -0.50851 Iteration 1 RMS(Cart)= 0.00553663 RMS(Int)= 0.00001463 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04488 -0.00002 0.00003 0.00004 0.00006 2.04494 R2 2.04357 0.00001 0.00003 -0.00004 -0.00002 2.04355 R3 2.50828 0.00004 0.00000 0.00004 0.00003 2.50831 R4 6.37581 -0.00003 -0.01631 -0.00524 -0.02155 6.35425 R5 5.19311 0.00000 -0.00630 -0.00239 -0.00867 5.18444 R6 2.04339 0.00002 0.00000 -0.00002 -0.00003 2.04336 R7 2.04816 0.00003 -0.00010 0.00016 0.00005 2.04821 R8 5.09660 0.00002 0.00635 0.00311 0.00945 5.10605 R9 5.34342 0.00001 0.01068 0.00633 0.01701 5.36044 R10 2.06726 -0.00004 0.00016 -0.00012 0.00005 2.06730 R11 2.77970 0.00002 0.00006 -0.00011 -0.00004 2.77965 R12 2.51979 0.00003 0.00002 -0.00003 -0.00001 2.51978 R13 2.06679 0.00000 0.00000 -0.00001 -0.00001 2.06679 R14 2.51936 0.00003 -0.00001 -0.00003 -0.00004 2.51932 R15 2.04609 -0.00007 0.00008 -0.00002 0.00007 2.04616 R16 2.04103 0.00001 -0.00002 0.00000 -0.00002 2.04101 R17 2.04359 0.00002 -0.00003 0.00007 0.00004 2.04363 R18 2.04099 0.00000 -0.00004 -0.00001 -0.00004 2.04094 A1 1.97330 0.00000 0.00009 0.00002 0.00012 1.97342 A2 2.15356 0.00000 -0.00007 0.00000 -0.00010 2.15346 A3 2.15632 0.00001 -0.00002 -0.00002 -0.00003 2.15630 A4 1.84538 -0.00001 -0.00015 0.00009 -0.00006 1.84532 A5 1.56244 0.00000 -0.00211 -0.00046 -0.00256 1.55989 A6 2.15601 0.00000 -0.00007 -0.00007 -0.00012 2.15589 A7 2.15361 0.00002 -0.00034 0.00018 -0.00019 2.15342 A8 1.97356 -0.00002 0.00041 -0.00012 0.00031 1.97387 A9 2.61022 0.00000 -0.00211 -0.00136 -0.00348 2.60674 A10 2.21926 0.00000 -0.00131 -0.00092 -0.00225 2.21701 A11 1.99607 0.00001 -0.00004 -0.00006 -0.00010 1.99597 A12 2.12086 0.00001 -0.00011 0.00007 -0.00004 2.12082 A13 2.16617 -0.00001 0.00015 -0.00001 0.00014 2.16630 A14 1.99555 -0.00003 0.00013 -0.00016 -0.00003 1.99552 A15 2.16623 0.00004 -0.00010 0.00009 -0.00001 2.16621 A16 2.12133 -0.00001 -0.00003 0.00007 0.00004 2.12138 A17 2.00341 0.00000 -0.00084 -0.00061 -0.00145 2.00196 A18 1.79224 -0.00001 -0.00300 -0.00067 -0.00368 1.78856 A19 2.15550 -0.00002 0.00003 -0.00003 0.00001 2.15551 A20 2.15116 0.00002 0.00017 -0.00005 0.00012 2.15128 A21 1.97650 0.00000 -0.00020 0.00007 -0.00013 1.97636 A22 1.55186 -0.00003 -0.00356 -0.00187 -0.00544 1.54642 A23 1.67895 0.00003 0.00166 0.00008 0.00175 1.68070 A24 2.15357 0.00003 -0.00021 0.00020 -0.00001 2.15356 A25 2.15210 -0.00001 0.00014 -0.00013 0.00002 2.15212 A26 1.97746 -0.00001 0.00007 -0.00007 -0.00001 1.97745 D1 -2.30482 0.00000 0.00267 0.00114 0.00381 -2.30101 D2 -2.23511 -0.00001 0.00231 0.00118 0.00348 -2.23163 D3 0.83900 0.00000 0.00287 0.00100 0.00387 0.84287 D4 0.90871 0.00000 0.00251 0.00104 0.00354 0.91225 D5 3.13920 -0.00001 -0.00035 0.00021 -0.00014 3.13907 D6 -0.00196 -0.00001 -0.00042 0.00026 -0.00018 -0.00213 D7 0.00007 0.00000 -0.00013 0.00006 -0.00007 0.00000 D8 -3.14109 0.00000 -0.00020 0.00011 -0.00011 -3.14120 D9 -1.73762 0.00002 -0.00403 -0.00092 -0.00493 -1.74255 D10 2.16656 0.00000 -0.00087 0.00024 -0.00063 2.16593 D11 -1.90698 0.00000 0.00431 0.00245 0.00677 -1.90021 D12 -1.92918 -0.00002 0.00297 0.00151 0.00448 -1.92470 D13 1.23500 0.00000 0.00424 0.00249 0.00674 1.24174 D14 1.21280 -0.00002 0.00290 0.00155 0.00445 1.21725 D15 2.11098 0.00000 -0.00301 -0.00177 -0.00479 2.10619 D16 -2.01858 -0.00002 -0.00321 -0.00211 -0.00533 -2.02391 D17 0.77764 0.00000 -0.00004 0.00019 0.00017 0.77781 D18 -2.35131 0.00001 -0.00020 0.00034 0.00015 -2.35116 D19 -2.34957 0.00000 -0.00019 0.00043 0.00025 -2.34932 D20 0.80467 0.00001 -0.00035 0.00058 0.00023 0.80490 D21 1.68707 0.00002 -0.00075 -0.00101 -0.00175 1.68532 D22 -3.12997 0.00000 -0.00012 -0.00015 -0.00026 -3.13023 D23 -0.00073 0.00001 -0.00040 0.00013 -0.00026 -0.00099 D24 -1.46989 0.00002 -0.00059 -0.00126 -0.00184 -1.47173 D25 -0.00374 0.00000 0.00005 -0.00040 -0.00034 -0.00409 D26 3.12549 0.00001 -0.00023 -0.00012 -0.00035 3.12514 D27 0.92560 0.00000 0.00530 0.00177 0.00706 0.93267 D28 -0.00295 0.00000 -0.00045 0.00034 -0.00010 -0.00305 D29 3.13004 0.00000 -0.00028 -0.00005 -0.00032 3.12971 D30 -2.20247 0.00000 0.00512 0.00193 0.00705 -2.19542 D31 -3.13102 0.00001 -0.00063 0.00051 -0.00011 -3.13114 D32 0.00196 0.00001 -0.00045 0.00011 -0.00034 0.00163 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014875 0.001800 NO RMS Displacement 0.005537 0.001200 NO Predicted change in Energy=-9.268635D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704170 -0.733807 -0.595084 2 1 0 -2.058124 -1.396865 -1.155438 3 1 0 -3.684039 -1.152596 -0.410953 4 6 0 -2.331308 0.470475 -0.179736 5 1 0 -2.975694 1.135715 0.378323 6 1 0 -1.348507 0.887767 -0.366109 7 6 0 1.631873 0.771607 -0.282278 8 1 0 2.011558 1.091852 -1.256983 9 6 0 1.809903 -0.661515 -0.002815 10 1 0 2.797522 -1.052283 -0.263746 11 6 0 0.862418 -1.446605 0.510258 12 1 0 -0.128153 -1.095615 0.771006 13 6 0 1.074570 1.635619 0.566767 14 1 0 0.698815 1.354338 1.541038 15 1 0 0.963658 2.688611 0.353817 16 1 0 1.004846 -2.500259 0.700119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082136 0.000000 3 H 1.081402 1.804861 0.000000 4 C 1.327340 2.124519 2.125488 0.000000 5 H 2.125172 3.099729 2.522118 1.081299 0.000000 6 H 2.125971 2.519155 3.101580 1.083866 1.806487 7 C 4.600586 4.368153 5.654913 3.975928 4.668902 8 H 5.099925 4.771408 6.180059 4.517417 5.248698 9 C 4.553336 4.102550 5.530925 4.296781 5.126133 10 H 5.520853 4.948853 6.484008 5.350770 6.207222 11 C 3.801370 3.362527 4.648155 3.788294 4.627838 12 H 2.938191 2.743488 3.747612 2.865386 3.638890 13 C 4.609007 4.687826 5.601288 3.676252 4.085346 14 H 4.528097 4.737173 5.413353 3.594985 3.860274 15 H 5.105519 5.300956 6.077897 4.007694 4.234452 16 H 4.307517 3.747313 5.003630 4.552947 5.400792 6 7 8 9 10 6 H 0.000000 7 C 2.983821 0.000000 8 H 3.482147 1.093969 0.000000 9 C 3.536638 1.470929 2.165155 0.000000 10 H 4.578627 2.164637 2.490296 1.093698 0.000000 11 C 3.332492 2.478031 3.299610 1.333168 2.121131 12 H 2.591543 2.773737 3.670983 2.131503 3.103572 13 C 2.702006 1.333409 2.121248 2.478298 3.298959 14 H 2.836622 2.129472 3.101792 2.771581 3.667920 15 H 3.017854 2.127447 2.498482 3.473710 4.211737 16 H 4.260731 3.473237 4.212716 2.126784 2.497870 11 12 13 14 15 11 C 0.000000 12 H 1.082781 0.000000 13 C 3.090033 2.991303 0.000000 14 H 2.989072 2.697979 1.081441 0.000000 15 H 4.139412 3.960615 1.080019 1.805525 0.000000 16 H 1.080055 1.806028 4.138614 3.957109 5.200576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.807089 -0.435600 -0.272582 2 1 0 -2.308153 -1.185269 -0.872648 3 1 0 -3.800454 -0.731735 0.035574 4 6 0 -2.255854 0.728311 0.048795 5 1 0 -2.753167 1.479887 0.646308 6 1 0 -1.260019 1.022553 -0.261848 7 6 0 1.678215 0.561799 -0.501998 8 1 0 1.977798 0.807553 -1.525044 9 6 0 1.724264 -0.873730 -0.184557 10 1 0 2.625234 -1.384387 -0.536208 11 6 0 0.759121 -1.527889 0.461903 12 1 0 -0.149270 -1.056383 0.815350 13 6 0 1.322491 1.508859 0.366632 14 1 0 1.031131 1.301315 1.387195 15 1 0 1.307426 2.561080 0.123639 16 1 0 0.802583 -2.585106 0.678524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420446 1.6200866 1.2718168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6880142219 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000373 -0.000051 0.001282 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705858000736E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0034 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 0.000016605 -0.000027444 -0.000020164 2 1 -0.000017242 0.000002923 0.000024323 3 1 -0.000013579 -0.000013238 -0.000009535 4 6 0.000012842 -0.000035755 -0.000024603 5 1 0.000012631 0.000032223 0.000016336 6 1 -0.000012388 0.000020918 0.000016265 7 6 0.000047100 0.000042055 -0.000122705 8 1 -0.000003411 -0.000007440 0.000049947 9 6 -0.000034278 0.000026022 0.000033147 10 1 0.000003083 -0.000001926 -0.000011806 11 6 -0.000103215 -0.000034628 0.000002613 12 1 0.000080148 -0.000013751 -0.000022256 13 6 0.000013487 -0.000005006 0.000048114 14 1 -0.000004868 0.000022451 0.000020307 15 1 -0.000002341 0.000006722 -0.000012930 16 1 0.000005427 -0.000014128 0.000012946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122705 RMS 0.000033821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078261 RMS 0.000020201 Search for a local minimum. Step number 60 out of a maximum of 86 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 47 48 49 50 52 53 54 55 56 57 58 59 60 DE= -5.82D-07 DEPred=-9.27D-08 R= 6.28D+00 Trust test= 6.28D+00 RLast= 3.69D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 -1 ITU= 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00027 0.00053 0.00138 0.00171 Eigenvalues --- 0.00714 0.01082 0.01555 0.01824 0.02026 Eigenvalues --- 0.02279 0.02420 0.02494 0.02924 0.03212 Eigenvalues --- 0.03373 0.05578 0.08435 0.09763 0.12980 Eigenvalues --- 0.13722 0.14503 0.15086 0.15883 0.16076 Eigenvalues --- 0.16112 0.16856 0.20772 0.28168 0.33352 Eigenvalues --- 0.33523 0.34365 0.34477 0.35385 0.35756 Eigenvalues --- 0.35961 0.36468 0.38533 0.41721 0.67064 Eigenvalues --- 0.81243 0.89914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-6.52908949D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25073 -1.22161 -1.46252 1.24742 0.18598 Iteration 1 RMS(Cart)= 0.00610350 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00002203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04494 -0.00003 -0.00005 0.00003 -0.00003 2.04491 R2 2.04355 0.00002 0.00005 -0.00002 0.00003 2.04358 R3 2.50831 0.00004 0.00012 -0.00007 0.00002 2.50833 R4 6.35425 -0.00002 -0.00781 -0.00367 -0.01148 6.34278 R5 5.18444 0.00001 0.00717 -0.00222 0.00498 5.18942 R6 2.04336 0.00002 0.00005 -0.00002 0.00003 2.04339 R7 2.04821 0.00001 0.00007 -0.00004 0.00000 2.04821 R8 5.10605 0.00001 0.01033 0.00088 0.01118 5.11724 R9 5.36044 0.00001 0.01861 -0.00234 0.01626 5.37670 R10 2.06730 -0.00005 -0.00005 -0.00003 -0.00008 2.06723 R11 2.77965 0.00004 -0.00009 0.00013 0.00006 2.77971 R12 2.51978 0.00004 -0.00001 0.00004 0.00004 2.51982 R13 2.06679 0.00001 0.00006 -0.00001 0.00005 2.06683 R14 2.51932 0.00004 -0.00007 0.00006 0.00002 2.51934 R15 2.04616 -0.00008 -0.00009 -0.00006 -0.00013 2.04603 R16 2.04101 0.00002 0.00002 0.00000 0.00002 2.04103 R17 2.04363 0.00001 0.00006 -0.00007 -0.00001 2.04361 R18 2.04094 0.00001 -0.00002 0.00004 0.00002 2.04096 A1 1.97342 -0.00001 -0.00001 -0.00010 -0.00009 1.97334 A2 2.15346 0.00000 0.00010 0.00006 0.00010 2.15356 A3 2.15630 0.00001 -0.00009 0.00004 -0.00002 2.15628 A4 1.84532 -0.00001 -0.00372 0.00056 -0.00318 1.84214 A5 1.55989 0.00000 -0.00571 0.00022 -0.00547 1.55442 A6 2.15589 0.00002 -0.00017 0.00015 0.00002 2.15591 A7 2.15342 0.00003 0.00013 0.00008 0.00012 2.15355 A8 1.97387 -0.00005 0.00004 -0.00023 -0.00015 1.97372 A9 2.60674 0.00000 -0.00002 -0.00013 -0.00015 2.60659 A10 2.21701 0.00000 0.00126 -0.00023 0.00099 2.21799 A11 1.99597 0.00002 -0.00004 0.00002 -0.00002 1.99596 A12 2.12082 0.00001 -0.00001 -0.00005 -0.00006 2.12076 A13 2.16630 -0.00002 0.00005 0.00003 0.00007 2.16638 A14 1.99552 -0.00002 -0.00015 -0.00001 -0.00016 1.99536 A15 2.16621 0.00004 0.00018 0.00014 0.00033 2.16654 A16 2.12138 -0.00002 -0.00003 -0.00013 -0.00016 2.12121 A17 2.00196 0.00000 -0.00230 0.00071 -0.00157 2.00039 A18 1.78856 0.00000 -0.00374 -0.00106 -0.00484 1.78372 A19 2.15551 -0.00002 0.00001 -0.00002 0.00001 2.15552 A20 2.15128 0.00001 0.00004 0.00000 0.00002 2.15130 A21 1.97636 0.00001 -0.00005 0.00002 -0.00003 1.97634 A22 1.54642 -0.00002 -0.00790 0.00085 -0.00709 1.53933 A23 1.68070 0.00002 0.00395 0.00080 0.00478 1.68548 A24 2.15356 0.00003 0.00018 -0.00002 0.00014 2.15370 A25 2.15212 -0.00002 -0.00018 0.00002 -0.00015 2.15197 A26 1.97745 -0.00001 0.00000 0.00001 0.00000 1.97746 D1 -2.30101 0.00000 0.00022 -0.00007 0.00014 -2.30086 D2 -2.23163 -0.00001 -0.00031 -0.00014 -0.00045 -2.23208 D3 0.84287 0.00000 0.00030 -0.00003 0.00026 0.84313 D4 0.91225 0.00000 -0.00023 -0.00010 -0.00034 0.91191 D5 3.13907 0.00000 -0.00007 0.00000 -0.00006 3.13901 D6 -0.00213 0.00000 -0.00007 0.00000 -0.00008 -0.00222 D7 0.00000 0.00000 0.00002 0.00005 0.00007 0.00007 D8 -3.14120 0.00000 0.00001 0.00005 0.00005 -3.14115 D9 -1.74255 0.00002 -0.00602 0.00005 -0.00593 -1.74848 D10 2.16593 0.00001 -0.00087 0.00043 -0.00044 2.16550 D11 -1.90021 0.00000 -0.00436 0.00156 -0.00276 -1.90297 D12 -1.92470 -0.00001 -0.00326 0.00117 -0.00210 -1.92680 D13 1.24174 0.00000 -0.00436 0.00156 -0.00278 1.23896 D14 1.21725 -0.00001 -0.00327 0.00117 -0.00211 1.21513 D15 2.10619 0.00000 0.00273 -0.00080 0.00193 2.10812 D16 -2.02391 -0.00001 0.00181 -0.00065 0.00115 -2.02276 D17 0.77781 0.00000 0.00112 -0.00196 -0.00082 0.77699 D18 -2.35116 0.00001 0.00122 -0.00199 -0.00075 -2.35190 D19 -2.34932 0.00000 0.00137 -0.00201 -0.00062 -2.34995 D20 0.80490 0.00000 0.00147 -0.00204 -0.00056 0.80434 D21 1.68532 0.00002 -0.00032 0.00154 0.00125 1.68657 D22 -3.13023 0.00000 0.00000 0.00017 0.00017 -3.13005 D23 -0.00099 0.00001 0.00017 0.00002 0.00020 -0.00079 D24 -1.47173 0.00002 -0.00059 0.00160 0.00104 -1.47069 D25 -0.00409 0.00000 -0.00027 0.00023 -0.00003 -0.00412 D26 3.12514 0.00001 -0.00010 0.00008 -0.00001 3.12514 D27 0.93267 0.00000 0.00830 0.00114 0.00945 0.94211 D28 -0.00305 0.00000 -0.00016 -0.00003 -0.00017 -0.00322 D29 3.12971 0.00001 -0.00025 0.00028 0.00004 3.12975 D30 -2.19542 0.00000 0.00840 0.00111 0.00952 -2.18590 D31 -3.13114 0.00001 -0.00005 -0.00006 -0.00009 -3.13123 D32 0.00163 0.00001 -0.00014 0.00024 0.00011 0.00173 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016532 0.001800 NO RMS Displacement 0.006107 0.001200 NO Predicted change in Energy=-1.801079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701226 -0.737856 -0.596883 2 1 0 -2.054921 -1.400091 -1.157884 3 1 0 -3.680816 -1.157425 -0.412952 4 6 0 -2.329121 0.466378 -0.180687 5 1 0 -2.973864 1.130782 0.377986 6 1 0 -1.346669 0.884590 -0.366822 7 6 0 1.630600 0.773258 -0.282357 8 1 0 2.007879 1.092996 -1.258117 9 6 0 1.804431 -0.660791 -0.004858 10 1 0 2.789459 -1.054931 -0.270565 11 6 0 0.856505 -1.443071 0.511704 12 1 0 -0.131555 -1.088883 0.777315 13 6 0 1.079749 1.638626 0.569545 14 1 0 0.706620 1.358063 1.545024 15 1 0 0.972002 2.692192 0.357751 16 1 0 0.996098 -2.497398 0.699986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082122 0.000000 3 H 1.081418 1.804811 0.000000 4 C 1.327351 2.124573 2.125502 0.000000 5 H 2.125208 3.099786 2.522153 1.081315 0.000000 6 H 2.126048 2.519359 3.101644 1.083864 1.806410 7 C 4.598598 4.367272 5.652940 3.972897 4.665295 8 H 5.095578 4.767796 6.175754 4.512546 5.243665 9 C 4.545038 4.095196 5.522781 4.288086 5.117461 10 H 5.509504 4.937052 6.472652 5.340629 6.197891 11 C 3.792590 3.356453 4.639381 3.778044 4.616745 12 H 2.935106 2.746122 3.744153 2.857604 3.628374 13 C 4.615625 4.695101 5.607689 3.682039 4.089790 14 H 4.538067 4.747550 5.423185 3.604012 3.867764 15 H 5.115580 5.310951 6.087877 4.017659 4.243616 16 H 4.295121 3.736908 4.990759 4.540555 5.387762 6 7 8 9 10 6 H 0.000000 7 C 2.980547 0.000000 8 H 3.477187 1.093928 0.000000 9 C 3.528264 1.470958 2.165138 0.000000 10 H 4.569306 2.164571 2.489924 1.093721 0.000000 11 C 3.323219 2.478279 3.299934 1.333177 2.121063 12 H 2.584597 2.774106 3.671615 2.131454 3.103470 13 C 2.707925 1.333430 2.121199 2.478391 3.299112 14 H 2.845228 2.129567 3.101795 2.771839 3.668395 15 H 3.027981 2.127393 2.498299 3.473747 4.211753 16 H 4.250232 3.473439 4.212932 2.126812 2.497763 11 12 13 14 15 11 C 0.000000 12 H 1.082710 0.000000 13 C 3.090314 2.991610 0.000000 14 H 2.989409 2.698047 1.081434 0.000000 15 H 4.139739 3.961111 1.080031 1.805532 0.000000 16 H 1.080066 1.805961 4.138926 3.957584 5.200918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.806556 -0.428631 -0.272606 2 1 0 -2.310802 -1.180218 -0.872883 3 1 0 -3.800835 -0.721102 0.036158 4 6 0 -2.250935 0.733347 0.048254 5 1 0 -2.745163 1.486829 0.645954 6 1 0 -1.254243 1.024060 -0.262958 7 6 0 1.679476 0.555931 -0.503380 8 1 0 1.977005 0.799164 -1.527584 9 6 0 1.715191 -0.879930 -0.185974 10 1 0 2.610331 -1.397884 -0.541886 11 6 0 0.747939 -1.526447 0.465027 12 1 0 -0.154873 -1.047771 0.822881 13 6 0 1.335027 1.505990 0.366551 14 1 0 1.046137 1.301118 1.388348 15 1 0 1.327572 2.558242 0.123288 16 1 0 0.784022 -2.583990 0.681456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3426889 1.6221954 1.2737516 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7096955933 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000540 -0.000136 0.001960 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705853480744E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0034 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 -0.000001976 -0.000006909 -0.000021690 2 1 -0.000003341 0.000004519 0.000026472 3 1 -0.000007915 -0.000008712 -0.000005793 4 6 0.000002603 -0.000033967 -0.000021626 5 1 0.000011088 0.000023411 0.000012695 6 1 -0.000003395 0.000016574 0.000012468 7 6 0.000022350 0.000016657 -0.000064436 8 1 -0.000002766 -0.000005502 0.000029443 9 6 -0.000016956 0.000025833 0.000018920 10 1 0.000001046 -0.000000224 -0.000010831 11 6 -0.000058349 -0.000013151 0.000008986 12 1 0.000046198 -0.000010560 -0.000016341 13 6 0.000014583 -0.000019576 0.000021299 14 1 -0.000005439 0.000015288 0.000010393 15 1 -0.000005477 0.000005583 -0.000005658 16 1 0.000007747 -0.000009263 0.000005698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064436 RMS 0.000020133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045030 RMS 0.000011167 Search for a local minimum. Step number 61 out of a maximum of 86 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 47 48 49 50 52 53 54 55 56 57 58 59 60 61 DE= -4.52D-07 DEPred=-1.80D-07 R= 2.51D+00 Trust test= 2.51D+00 RLast= 3.06D-02 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 -1 ITU= -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00010 0.00025 0.00054 0.00143 0.00156 Eigenvalues --- 0.00722 0.01090 0.01550 0.01848 0.02045 Eigenvalues --- 0.02230 0.02420 0.02489 0.02936 0.03214 Eigenvalues --- 0.03383 0.05110 0.08302 0.09768 0.12887 Eigenvalues --- 0.13733 0.14486 0.15084 0.15899 0.16032 Eigenvalues --- 0.16145 0.16938 0.19393 0.28232 0.33223 Eigenvalues --- 0.33401 0.34169 0.34397 0.35334 0.35762 Eigenvalues --- 0.35950 0.36333 0.38271 0.38594 0.65614 Eigenvalues --- 0.81662 0.88782 Eigenvalue 1 is 9.86D-05 Eigenvector: R5 R4 D13 D11 D15 1 0.47663 0.46795 -0.34703 -0.34431 0.24378 D16 D14 D12 D4 A4 1 0.24063 -0.23431 -0.23158 -0.09817 -0.09785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.78490488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20809 -0.09518 -0.45841 0.18643 0.15907 Iteration 1 RMS(Cart)= 0.00127360 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04491 -0.00002 -0.00003 -0.00002 -0.00004 2.04487 R2 2.04358 0.00001 0.00001 0.00000 0.00002 2.04360 R3 2.50833 0.00002 0.00003 -0.00001 0.00002 2.50835 R4 6.34278 -0.00001 0.00278 -0.00158 0.00120 6.34398 R5 5.18942 0.00001 0.00602 -0.00231 0.00371 5.19313 R6 2.04339 0.00001 0.00002 0.00002 0.00003 2.04342 R7 2.04821 0.00001 0.00004 -0.00002 0.00001 2.04822 R8 5.11724 0.00000 0.00198 0.00124 0.00321 5.12045 R9 5.37670 0.00000 0.00255 0.00122 0.00377 5.38048 R10 2.06723 -0.00003 -0.00007 -0.00004 -0.00011 2.06712 R11 2.77971 0.00001 -0.00001 -0.00001 -0.00002 2.77969 R12 2.51982 0.00001 0.00000 -0.00001 0.00000 2.51982 R13 2.06683 0.00000 0.00002 0.00001 0.00003 2.06687 R14 2.51934 0.00002 -0.00001 0.00001 0.00000 2.51934 R15 2.04603 -0.00005 -0.00008 -0.00006 -0.00014 2.04589 R16 2.04103 0.00001 0.00001 0.00002 0.00003 2.04106 R17 2.04361 0.00001 0.00001 0.00001 0.00001 2.04363 R18 2.04096 0.00001 0.00002 0.00002 0.00003 2.04099 A1 1.97334 0.00000 -0.00008 0.00000 -0.00008 1.97326 A2 2.15356 -0.00001 0.00010 -0.00003 0.00007 2.15363 A3 2.15628 0.00001 -0.00002 0.00003 0.00001 2.15629 A4 1.84214 0.00000 -0.00168 0.00073 -0.00095 1.84119 A5 1.55442 0.00001 -0.00186 0.00075 -0.00110 1.55332 A6 2.15591 0.00002 -0.00001 0.00006 0.00006 2.15598 A7 2.15355 0.00002 0.00018 0.00004 0.00021 2.15375 A8 1.97372 -0.00003 -0.00017 -0.00011 -0.00027 1.97345 A9 2.60659 0.00000 0.00118 -0.00063 0.00054 2.60713 A10 2.21799 0.00000 0.00133 -0.00053 0.00080 2.21879 A11 1.99596 0.00001 0.00001 0.00001 0.00002 1.99598 A12 2.12076 0.00001 0.00001 0.00001 0.00002 2.12078 A13 2.16638 -0.00001 -0.00001 -0.00003 -0.00004 2.16633 A14 1.99536 -0.00001 -0.00009 -0.00005 -0.00014 1.99522 A15 2.16654 0.00002 0.00014 0.00007 0.00021 2.16675 A16 2.12121 -0.00001 -0.00005 -0.00002 -0.00007 2.12114 A17 2.00039 -0.00001 -0.00044 0.00038 -0.00006 2.00033 A18 1.78372 0.00001 -0.00087 0.00000 -0.00087 1.78285 A19 2.15552 -0.00001 -0.00001 0.00000 -0.00001 2.15551 A20 2.15130 0.00000 -0.00003 -0.00004 -0.00008 2.15122 A21 1.97634 0.00000 0.00004 0.00004 0.00009 1.97643 A22 1.53933 -0.00001 -0.00180 0.00023 -0.00157 1.53775 A23 1.68548 0.00001 0.00157 -0.00032 0.00125 1.68673 A24 2.15370 0.00002 0.00011 0.00009 0.00019 2.15389 A25 2.15197 -0.00001 -0.00010 -0.00003 -0.00013 2.15184 A26 1.97746 -0.00001 0.00000 -0.00006 -0.00006 1.97740 D1 -2.30086 0.00000 -0.00128 0.00034 -0.00095 -2.30181 D2 -2.23208 0.00000 -0.00144 0.00043 -0.00102 -2.23310 D3 0.84313 0.00000 -0.00128 0.00031 -0.00097 0.84217 D4 0.91191 0.00000 -0.00143 0.00040 -0.00103 0.91088 D5 3.13901 0.00000 0.00005 0.00008 0.00014 3.13914 D6 -0.00222 0.00000 0.00007 0.00007 0.00014 -0.00208 D7 0.00007 0.00000 0.00006 0.00006 0.00012 0.00019 D8 -3.14115 0.00000 0.00008 0.00004 0.00012 -3.14103 D9 -1.74848 0.00001 -0.00118 0.00067 -0.00051 -1.74899 D10 2.16550 0.00001 -0.00002 0.00043 0.00041 2.16591 D11 -1.90297 0.00000 -0.00400 0.00173 -0.00226 -1.90523 D12 -1.92680 0.00000 -0.00284 0.00128 -0.00156 -1.92835 D13 1.23896 0.00000 -0.00398 0.00172 -0.00226 1.23670 D14 1.21513 -0.00001 -0.00282 0.00127 -0.00156 1.21358 D15 2.10812 0.00000 0.00271 -0.00092 0.00180 2.10992 D16 -2.02276 -0.00001 0.00247 -0.00093 0.00153 -2.02123 D17 0.77699 0.00000 -0.00008 -0.00011 -0.00019 0.77680 D18 -2.35190 0.00000 -0.00002 -0.00006 -0.00008 -2.35199 D19 -2.34995 0.00000 0.00003 -0.00003 0.00000 -2.34995 D20 0.80434 0.00000 0.00009 0.00002 0.00011 0.80445 D21 1.68657 0.00001 0.00088 -0.00017 0.00071 1.68728 D22 -3.13005 0.00000 0.00011 0.00003 0.00014 -3.12991 D23 -0.00079 0.00001 0.00019 0.00007 0.00026 -0.00054 D24 -1.47069 0.00001 0.00076 -0.00025 0.00051 -1.47018 D25 -0.00412 0.00000 0.00000 -0.00006 -0.00006 -0.00418 D26 3.12514 0.00001 0.00007 -0.00002 0.00006 3.12519 D27 0.94211 0.00000 0.00198 -0.00034 0.00164 0.94376 D28 -0.00322 0.00000 0.00003 0.00001 0.00005 -0.00317 D29 3.12975 0.00000 0.00006 0.00005 0.00012 3.12987 D30 -2.18590 0.00000 0.00204 -0.00028 0.00176 -2.18414 D31 -3.13123 0.00001 0.00010 0.00007 0.00017 -3.13107 D32 0.00173 0.00001 0.00013 0.00011 0.00024 0.00197 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003758 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-3.785484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701711 -0.738747 -0.597544 2 1 0 -2.055798 -1.401214 -1.158679 3 1 0 -3.681591 -1.157793 -0.413910 4 6 0 -2.328921 0.465110 -0.180844 5 1 0 -2.973259 1.129718 0.378090 6 1 0 -1.346274 0.883020 -0.366668 7 6 0 1.630687 0.773746 -0.282316 8 1 0 2.007563 1.093334 -1.258217 9 6 0 1.803687 -0.660446 -0.005084 10 1 0 2.788270 -1.055153 -0.271669 11 6 0 0.855737 -1.442320 0.512048 12 1 0 -0.131887 -1.087686 0.778391 13 6 0 1.081143 1.639398 0.570140 14 1 0 0.708493 1.359157 1.545901 15 1 0 0.973991 2.693057 0.358423 16 1 0 0.995039 -2.496741 0.700121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081428 1.804754 0.000000 4 C 1.327359 2.124599 2.125523 0.000000 5 H 2.125267 3.099840 2.522241 1.081333 0.000000 6 H 2.126180 2.519609 3.101750 1.083871 1.806268 7 C 4.599639 4.369054 5.654065 3.972915 4.664673 8 H 5.096103 4.769022 6.176317 4.512260 5.242844 9 C 4.544860 4.095747 5.522931 4.286749 5.115733 10 H 5.508738 4.936753 6.472238 5.339016 6.196052 11 C 3.792314 3.357090 4.639579 3.776299 4.614600 12 H 2.935804 2.748085 3.745249 2.856268 3.626364 13 C 4.618338 4.698354 5.610371 3.683948 4.090823 14 H 4.541480 4.751389 5.426668 3.606501 3.869331 15 H 5.118783 5.314534 6.090976 4.020421 4.245610 16 H 4.294233 3.736700 4.990462 4.538433 5.385378 6 7 8 9 10 6 H 0.000000 7 C 2.980160 0.000000 8 H 3.476681 1.093872 0.000000 9 C 3.526370 1.470950 2.165099 0.000000 10 H 4.567274 2.164481 2.489734 1.093738 0.000000 11 C 3.320873 2.478409 3.300012 1.333177 2.121036 12 H 2.582552 2.774292 3.671766 2.131388 3.103385 13 C 2.709626 1.333429 2.121162 2.478353 3.299019 14 H 2.847225 2.129677 3.101826 2.771967 3.668504 15 H 3.030779 2.127334 2.498181 3.473689 4.211614 16 H 4.247655 3.473516 4.212948 2.126783 2.497644 11 12 13 14 15 11 C 0.000000 12 H 1.082638 0.000000 13 C 3.090496 2.991955 0.000000 14 H 2.989784 2.698583 1.081440 0.000000 15 H 4.139919 3.961484 1.080048 1.805515 0.000000 16 H 1.080084 1.805969 4.139076 3.957954 5.201077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.807633 -0.426896 -0.272627 2 1 0 -2.313116 -1.179263 -0.872905 3 1 0 -3.802398 -0.717812 0.036072 4 6 0 -2.250169 0.734180 0.048340 5 1 0 -2.743132 1.488416 0.646167 6 1 0 -1.253059 1.023569 -0.262792 7 6 0 1.680102 0.554681 -0.503751 8 1 0 1.977267 0.797313 -1.528143 9 6 0 1.713639 -0.881195 -0.186217 10 1 0 2.607623 -1.400606 -0.542962 11 6 0 0.745968 -1.526235 0.465626 12 1 0 -0.155766 -1.046216 0.824183 13 6 0 1.338080 1.505387 0.366429 14 1 0 1.049703 1.301273 1.388529 15 1 0 1.332191 2.557617 0.122952 16 1 0 0.780760 -2.583830 0.682101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430697 1.6217605 1.2736316 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7071890145 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 -0.000053 0.000432 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.705852873504E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0034 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 -0.000002593 0.000015137 -0.000010669 2 1 0.000007239 0.000004835 0.000019337 3 1 -0.000004865 -0.000003830 -0.000001498 4 6 -0.000003092 -0.000025451 -0.000015635 5 1 0.000003517 0.000011072 0.000006009 6 1 -0.000000561 -0.000003378 0.000005898 7 6 0.000007487 0.000001494 -0.000018231 8 1 -0.000000125 0.000001619 0.000002547 9 6 0.000004878 0.000010240 -0.000000081 10 1 0.000001874 -0.000002657 -0.000003527 11 6 -0.000023975 -0.000012073 0.000005836 12 1 0.000014172 -0.000005170 -0.000004648 13 6 -0.000001175 0.000001231 0.000012963 14 1 0.000000311 0.000005573 -0.000001590 15 1 -0.000003371 0.000004968 0.000001217 16 1 0.000000277 -0.000003612 0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025451 RMS 0.000008867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018989 RMS 0.000005292 Search for a local minimum. Step number 62 out of a maximum of 86 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 47 48 49 50 52 53 54 55 56 57 58 59 60 61 62 DE= -6.07D-08 DEPred=-3.79D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.94D-03 DXMaxT set to 7.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 0 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 0 -1 0 0 0 1 0 0 -1 ITU= -1 -1 1 -1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00010 0.00024 0.00054 0.00143 0.00173 Eigenvalues --- 0.00696 0.01085 0.01505 0.01814 0.02047 Eigenvalues --- 0.02168 0.02425 0.02480 0.02935 0.03145 Eigenvalues --- 0.03380 0.04906 0.08283 0.09771 0.12496 Eigenvalues --- 0.13688 0.14318 0.14907 0.15119 0.15978 Eigenvalues --- 0.16117 0.17051 0.18143 0.28280 0.32064 Eigenvalues --- 0.33399 0.34130 0.34416 0.35163 0.35718 Eigenvalues --- 0.35790 0.36039 0.37359 0.38734 0.64945 Eigenvalues --- 0.82149 0.86381 Eigenvalue 1 is 9.90D-05 Eigenvector: R5 R4 D13 D11 D15 1 0.50218 0.46294 -0.34030 -0.33768 0.24806 D16 D14 D12 D4 D3 1 0.24317 -0.22608 -0.22346 -0.09789 -0.09767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-4.11032549D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31869 -0.19658 -0.38033 0.41608 -0.15786 Iteration 1 RMS(Cart)= 0.00053940 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04487 -0.00001 -0.00003 0.00001 -0.00001 2.04486 R2 2.04360 0.00001 0.00001 -0.00001 0.00000 2.04360 R3 2.50835 -0.00001 -0.00001 -0.00001 -0.00002 2.50833 R4 6.34398 -0.00001 0.00177 -0.00060 0.00117 6.34515 R5 5.19313 0.00000 0.00196 0.00042 0.00238 5.19550 R6 2.04342 0.00001 0.00002 -0.00001 0.00001 2.04343 R7 2.04822 0.00000 -0.00002 0.00001 -0.00001 2.04821 R8 5.12045 0.00000 0.00054 -0.00011 0.00043 5.12088 R9 5.38048 0.00000 -0.00005 0.00058 0.00053 5.38100 R10 2.06712 0.00000 -0.00003 -0.00001 -0.00004 2.06708 R11 2.77969 0.00001 0.00002 0.00000 0.00002 2.77971 R12 2.51982 0.00001 0.00001 0.00000 0.00001 2.51983 R13 2.06687 0.00000 0.00001 0.00000 0.00001 2.06688 R14 2.51934 0.00002 0.00002 0.00001 0.00002 2.51936 R15 2.04589 -0.00001 -0.00006 0.00001 -0.00005 2.04584 R16 2.04106 0.00000 0.00002 0.00000 0.00002 2.04108 R17 2.04363 0.00000 -0.00001 0.00000 -0.00001 2.04362 R18 2.04099 0.00000 0.00002 0.00000 0.00002 2.04102 A1 1.97326 0.00000 -0.00004 0.00000 -0.00004 1.97322 A2 2.15363 -0.00001 0.00003 -0.00002 0.00001 2.15365 A3 2.15629 0.00001 0.00001 0.00002 0.00003 2.15632 A4 1.84119 0.00001 -0.00033 0.00008 -0.00025 1.84094 A5 1.55332 0.00001 -0.00024 -0.00002 -0.00026 1.55306 A6 2.15598 0.00001 0.00005 0.00003 0.00008 2.15606 A7 2.15375 0.00001 0.00007 0.00000 0.00007 2.15382 A8 1.97345 -0.00001 -0.00012 -0.00003 -0.00015 1.97330 A9 2.60713 0.00001 0.00047 -0.00021 0.00026 2.60739 A10 2.21879 0.00001 0.00046 -0.00018 0.00028 2.21907 A11 1.99598 0.00000 0.00002 0.00001 0.00003 1.99601 A12 2.12078 0.00000 0.00000 0.00001 0.00001 2.12079 A13 2.16633 0.00000 -0.00003 -0.00001 -0.00004 2.16629 A14 1.99522 0.00000 -0.00004 0.00000 -0.00004 1.99519 A15 2.16675 0.00000 0.00009 -0.00001 0.00008 2.16683 A16 2.12114 0.00000 -0.00005 0.00001 -0.00004 2.12110 A17 2.00033 -0.00001 0.00013 -0.00023 -0.00010 2.00023 A18 1.78285 0.00000 -0.00014 -0.00018 -0.00032 1.78253 A19 2.15551 0.00000 0.00000 0.00001 0.00001 2.15552 A20 2.15122 0.00000 -0.00004 -0.00002 -0.00005 2.15117 A21 1.97643 0.00000 0.00004 0.00001 0.00005 1.97647 A22 1.53775 0.00000 -0.00012 -0.00040 -0.00052 1.53723 A23 1.68673 0.00000 0.00041 0.00010 0.00051 1.68724 A24 2.15389 0.00000 0.00005 0.00001 0.00006 2.15395 A25 2.15184 0.00000 -0.00004 0.00001 -0.00003 2.15181 A26 1.97740 0.00000 -0.00002 -0.00002 -0.00003 1.97737 D1 -2.30181 0.00000 -0.00064 -0.00008 -0.00072 -2.30254 D2 -2.23310 0.00000 -0.00065 0.00004 -0.00061 -2.23371 D3 0.84217 0.00000 -0.00063 -0.00011 -0.00075 0.84142 D4 0.91088 0.00000 -0.00065 0.00001 -0.00063 0.91025 D5 3.13914 0.00000 0.00004 0.00003 0.00007 3.13921 D6 -0.00208 0.00000 0.00003 0.00002 0.00005 -0.00202 D7 0.00019 0.00000 0.00004 0.00000 0.00004 0.00023 D8 -3.14103 0.00000 0.00004 -0.00001 0.00003 -3.14101 D9 -1.74899 0.00001 0.00013 0.00009 0.00022 -1.74877 D10 2.16591 0.00000 0.00019 0.00046 0.00065 2.16656 D11 -1.90523 0.00000 -0.00131 -0.00018 -0.00149 -1.90673 D12 -1.92835 0.00000 -0.00087 0.00013 -0.00074 -1.92909 D13 1.23670 0.00000 -0.00132 -0.00019 -0.00150 1.23519 D14 1.21358 0.00000 -0.00087 0.00013 -0.00075 1.21283 D15 2.10992 0.00000 0.00104 0.00067 0.00171 2.11163 D16 -2.02123 0.00000 0.00100 0.00064 0.00164 -2.01959 D17 0.77680 0.00000 -0.00022 -0.00034 -0.00056 0.77623 D18 -2.35199 0.00000 -0.00019 -0.00035 -0.00054 -2.35253 D19 -2.34995 0.00000 -0.00018 -0.00033 -0.00052 -2.35047 D20 0.80445 0.00000 -0.00015 -0.00034 -0.00049 0.80396 D21 1.68728 0.00000 0.00053 -0.00015 0.00037 1.68765 D22 -3.12991 0.00000 0.00010 0.00000 0.00010 -3.12982 D23 -0.00054 0.00000 0.00012 0.00000 0.00011 -0.00042 D24 -1.47018 0.00000 0.00048 -0.00016 0.00032 -1.46985 D25 -0.00418 0.00000 0.00006 -0.00001 0.00005 -0.00414 D26 3.12519 0.00000 0.00007 -0.00001 0.00006 3.12525 D27 0.94376 0.00000 0.00019 0.00062 0.00081 0.94457 D28 -0.00317 0.00000 -0.00002 0.00008 0.00006 -0.00311 D29 3.12987 0.00000 0.00009 0.00005 0.00014 3.13001 D30 -2.18414 0.00000 0.00022 0.00062 0.00084 -2.18330 D31 -3.13107 0.00000 0.00001 0.00007 0.00008 -3.13098 D32 0.00197 0.00000 0.00012 0.00005 0.00017 0.00214 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-1.176853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0821 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = 0.0 ! ! R4 R(2,11) 3.3571 -DE/DX = 0.0 ! ! R5 R(2,12) 2.7481 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0813 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,13) 2.7096 -DE/DX = 0.0 ! ! R9 R(6,14) 2.8472 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R11 R(7,9) 1.4709 -DE/DX = 0.0 ! ! R12 R(7,13) 1.3334 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0937 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3332 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0801 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0595 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.3941 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5462 -DE/DX = 0.0 ! ! A4 A(1,2,11) 105.4923 -DE/DX = 0.0 ! ! A5 A(1,2,12) 88.9984 -DE/DX = 0.0 ! ! A6 A(1,4,5) 123.5284 -DE/DX = 0.0 ! ! A7 A(1,4,6) 123.4011 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.0705 -DE/DX = 0.0 ! ! A9 A(4,6,13) 149.3775 -DE/DX = 0.0 ! ! A10 A(4,6,14) 127.1274 -DE/DX = 0.0 ! ! A11 A(8,7,9) 114.3611 -DE/DX = 0.0 ! ! A12 A(8,7,13) 121.5117 -DE/DX = 0.0 ! ! A13 A(9,7,13) 124.1216 -DE/DX = 0.0 ! ! A14 A(7,9,10) 114.3177 -DE/DX = 0.0 ! ! A15 A(7,9,11) 124.1457 -DE/DX = 0.0 ! ! A16 A(10,9,11) 121.5325 -DE/DX = 0.0 ! ! A17 A(2,11,9) 114.6107 -DE/DX = 0.0 ! ! A18 A(2,11,16) 102.1498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 123.5017 -DE/DX = 0.0 ! ! A20 A(9,11,16) 123.2557 -DE/DX = 0.0 ! ! A21 A(12,11,16) 113.2409 -DE/DX = 0.0 ! ! A22 A(6,13,7) 88.1066 -DE/DX = 0.0 ! ! A23 A(6,13,15) 96.6425 -DE/DX = 0.0 ! ! A24 A(7,13,14) 123.4088 -DE/DX = 0.0 ! ! A25 A(7,13,15) 123.2915 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.2965 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -131.8843 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -127.9471 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 48.2526 -DE/DX = 0.0 ! ! D4 D(4,1,2,12) 52.1898 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 179.8595 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -0.1191 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0107 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -179.968 -DE/DX = 0.0 ! ! D9 D(1,2,11,9) -100.2098 -DE/DX = 0.0 ! ! D10 D(1,2,11,16) 124.0973 -DE/DX = 0.0 ! ! D11 D(1,4,6,13) -109.1619 -DE/DX = 0.0 ! ! D12 D(1,4,6,14) -110.4865 -DE/DX = 0.0 ! ! D13 D(5,4,6,13) 70.8574 -DE/DX = 0.0 ! ! D14 D(5,4,6,14) 69.5329 -DE/DX = 0.0 ! ! D15 D(4,6,13,7) 120.8896 -DE/DX = 0.0 ! ! D16 D(4,6,13,15) -115.8078 -DE/DX = 0.0 ! ! D17 D(8,7,9,10) 44.5071 -DE/DX = 0.0 ! ! D18 D(8,7,9,11) -134.7589 -DE/DX = 0.0 ! ! D19 D(13,7,9,10) -134.6423 -DE/DX = 0.0 ! ! D20 D(13,7,9,11) 46.0917 -DE/DX = 0.0 ! ! D21 D(8,7,13,6) 96.674 -DE/DX = 0.0 ! ! D22 D(8,7,13,14) -179.3308 -DE/DX = 0.0 ! ! D23 D(8,7,13,15) -0.0307 -DE/DX = 0.0 ! ! D24 D(9,7,13,6) -84.2349 -DE/DX = 0.0 ! ! D25 D(9,7,13,14) -0.2397 -DE/DX = 0.0 ! ! D26 D(9,7,13,15) 179.0604 -DE/DX = 0.0 ! ! D27 D(7,9,11,2) 54.0732 -DE/DX = 0.0 ! ! D28 D(7,9,11,12) -0.1817 -DE/DX = 0.0 ! ! D29 D(7,9,11,16) 179.3284 -DE/DX = 0.0 ! ! D30 D(10,9,11,2) -125.1421 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -179.397 -DE/DX = 0.0 ! ! D32 D(10,9,11,16) 0.1131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701711 -0.738747 -0.597544 2 1 0 -2.055798 -1.401214 -1.158679 3 1 0 -3.681591 -1.157793 -0.413910 4 6 0 -2.328921 0.465110 -0.180844 5 1 0 -2.973259 1.129718 0.378090 6 1 0 -1.346274 0.883020 -0.366668 7 6 0 1.630687 0.773746 -0.282316 8 1 0 2.007563 1.093334 -1.258217 9 6 0 1.803687 -0.660446 -0.005084 10 1 0 2.788270 -1.055153 -0.271669 11 6 0 0.855737 -1.442320 0.512048 12 1 0 -0.131887 -1.087686 0.778391 13 6 0 1.081143 1.639398 0.570140 14 1 0 0.708493 1.359157 1.545901 15 1 0 0.973991 2.693057 0.358423 16 1 0 0.995039 -2.496741 0.700121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081428 1.804754 0.000000 4 C 1.327359 2.124599 2.125523 0.000000 5 H 2.125267 3.099840 2.522241 1.081333 0.000000 6 H 2.126180 2.519609 3.101750 1.083871 1.806268 7 C 4.599639 4.369054 5.654065 3.972915 4.664673 8 H 5.096103 4.769022 6.176317 4.512260 5.242844 9 C 4.544860 4.095747 5.522931 4.286749 5.115733 10 H 5.508738 4.936753 6.472238 5.339016 6.196052 11 C 3.792314 3.357090 4.639579 3.776299 4.614600 12 H 2.935804 2.748085 3.745249 2.856268 3.626364 13 C 4.618338 4.698354 5.610371 3.683948 4.090823 14 H 4.541480 4.751389 5.426668 3.606501 3.869331 15 H 5.118783 5.314534 6.090976 4.020421 4.245610 16 H 4.294233 3.736700 4.990462 4.538433 5.385378 6 7 8 9 10 6 H 0.000000 7 C 2.980160 0.000000 8 H 3.476681 1.093872 0.000000 9 C 3.526370 1.470950 2.165099 0.000000 10 H 4.567274 2.164481 2.489734 1.093738 0.000000 11 C 3.320873 2.478409 3.300012 1.333177 2.121036 12 H 2.582552 2.774292 3.671766 2.131388 3.103385 13 C 2.709626 1.333429 2.121162 2.478353 3.299019 14 H 2.847225 2.129677 3.101826 2.771967 3.668504 15 H 3.030779 2.127334 2.498181 3.473689 4.211614 16 H 4.247655 3.473516 4.212948 2.126783 2.497644 11 12 13 14 15 11 C 0.000000 12 H 1.082638 0.000000 13 C 3.090496 2.991955 0.000000 14 H 2.989784 2.698583 1.081440 0.000000 15 H 4.139919 3.961484 1.080048 1.805515 0.000000 16 H 1.080084 1.805969 4.139076 3.957954 5.201077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.807633 -0.426896 -0.272627 2 1 0 -2.313116 -1.179263 -0.872905 3 1 0 -3.802398 -0.717812 0.036072 4 6 0 -2.250169 0.734180 0.048340 5 1 0 -2.743132 1.488416 0.646167 6 1 0 -1.253059 1.023569 -0.262792 7 6 0 1.680102 0.554681 -0.503751 8 1 0 1.977267 0.797313 -1.528143 9 6 0 1.713639 -0.881195 -0.186217 10 1 0 2.607623 -1.400606 -0.542962 11 6 0 0.745968 -1.526235 0.465626 12 1 0 -0.155766 -1.046216 0.824183 13 6 0 1.338080 1.505387 0.366429 14 1 0 1.049703 1.301273 1.388529 15 1 0 1.332191 2.557617 0.122952 16 1 0 0.780760 -2.583830 0.682101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430697 1.6217605 1.2736316 ********************************************************************** 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) Virtual (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 -- -1.03541 -0.98435 -0.94245 -0.80280 -0.75397 Alpha occ. eigenvalues -- -0.68365 -0.61460 -0.58620 -0.54440 -0.53806 Alpha occ. eigenvalues -- -0.52853 -0.47247 -0.44059 -0.43495 -0.41209 Alpha occ. eigenvalues -- -0.38981 -0.35971 Alpha virt. eigenvalues -- 0.01938 0.04445 0.06236 0.15944 0.19576 Alpha virt. eigenvalues -- 0.20340 0.21052 0.21331 0.21392 0.21730 Alpha virt. eigenvalues -- 0.23213 0.23331 0.23404 0.23569 0.24076 Alpha virt. eigenvalues -- 0.24157 0.24408 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03541 -0.98435 -0.94245 -0.80280 -0.75397 1 1 C 1S 0.05975 0.59764 -0.00527 -0.04598 -0.44164 2 1PX 0.01332 0.07650 0.00079 0.01446 0.13611 3 1PY 0.01618 0.15948 -0.00771 0.00027 0.28619 4 1PZ 0.00465 0.04470 -0.00108 -0.00003 0.07925 5 2 H 1S 0.02614 0.22886 0.00315 -0.01489 -0.31263 6 3 H 1S 0.02066 0.22948 -0.00196 -0.02883 -0.31267 7 4 C 1S 0.07005 0.59471 -0.01854 0.00393 0.44654 8 1PX 0.00315 -0.07825 -0.00149 0.02906 0.13233 9 1PY -0.01484 -0.16119 -0.00383 0.01996 0.28268 10 1PZ -0.00505 -0.04357 0.00150 0.00437 0.07957 11 5 H 1S 0.02566 0.22808 -0.00917 0.00383 0.31586 12 6 H 1S 0.04465 0.22428 -0.01696 0.02907 0.30849 13 7 C 1S 0.50742 -0.06993 -0.31764 -0.28659 -0.00215 14 1PX -0.03510 -0.00238 0.02409 -0.10671 -0.00215 15 1PY -0.03966 0.00569 -0.23993 0.26178 -0.02561 16 1PZ 0.09730 -0.01041 -0.06793 0.16280 -0.01185 17 8 H 1S 0.18118 -0.02680 -0.13522 -0.19999 0.00208 18 9 C 1S 0.50169 -0.06199 0.33054 -0.27938 0.01973 19 1PX -0.07973 0.00010 -0.10888 -0.19022 0.00950 20 1PY 0.06977 -0.01326 -0.20603 -0.19665 0.00739 21 1PZ 0.03456 0.00050 0.08487 0.18224 -0.01042 22 10 H 1S 0.17861 -0.02535 0.14030 -0.19556 0.01351 23 11 C 1S 0.36249 -0.01930 0.47961 0.37321 -0.02363 24 1PX 0.09714 -0.02417 0.08975 -0.11081 0.00952 25 1PY 0.09840 -0.00790 0.01391 -0.08422 0.01133 26 1PZ -0.07011 0.01109 -0.05723 0.09133 -0.00736 27 12 H 1S 0.14491 0.01439 0.17340 0.22462 -0.01190 28 13 C 1S 0.36934 -0.04242 -0.47498 0.37167 -0.03307 29 1PX 0.03149 -0.01216 -0.03556 -0.05624 -0.01437 30 1PY -0.12943 0.01702 0.04004 0.12531 -0.00443 31 1PZ -0.08335 0.01274 0.08805 0.10348 0.00220 32 14 H 1S 0.14596 -0.01240 -0.17343 0.22704 -0.00922 33 15 H 1S 0.12324 -0.01273 -0.21037 0.22922 -0.01708 34 16 H 1S 0.12010 -0.00488 0.21118 0.22875 -0.01868 6 7 8 9 10 O O O O O Eigenvalues -- -0.68365 -0.61460 -0.58620 -0.54440 -0.53806 1 1 C 1S 0.01674 -0.00135 -0.00052 0.00645 -0.00080 2 1PX -0.02335 0.05236 0.45777 0.07821 -0.07367 3 1PY 0.00700 -0.03274 -0.13668 0.05903 -0.07921 4 1PZ 0.00478 -0.03182 -0.27581 -0.02644 -0.00028 5 2 H 1S -0.00722 0.04203 0.29818 0.00323 0.01774 6 3 H 1S 0.02055 -0.03106 -0.30330 -0.06391 0.06346 7 4 C 1S 0.00106 -0.01217 0.00202 0.01082 -0.00876 8 1PX -0.02359 0.06799 0.45059 0.01030 0.02038 9 1PY 0.00112 -0.01712 -0.14465 -0.07357 0.08737 10 1PZ 0.00243 -0.02912 -0.27639 -0.06274 0.03995 11 5 H 1S 0.00828 -0.04341 -0.29931 -0.05872 0.04831 12 6 H 1S -0.01390 0.04275 0.29596 0.00293 0.02715 13 7 C 1S -0.30758 0.00083 -0.02027 0.00535 -0.05191 14 1PX -0.00465 -0.14611 0.01992 -0.15085 -0.04951 15 1PY -0.13233 -0.24780 -0.01370 0.35130 -0.06083 16 1PZ 0.19932 0.32691 -0.08289 0.20534 -0.32956 17 8 H 1S -0.27755 -0.26396 0.04523 -0.11455 0.17176 18 9 C 1S 0.31060 0.00263 0.01623 0.01141 0.05318 19 1PX 0.16759 -0.24163 0.06080 -0.22930 -0.35601 20 1PY -0.16715 0.33648 -0.02860 -0.26225 -0.00034 21 1PZ -0.00207 0.12092 -0.05796 0.24695 0.02404 22 10 H 1S 0.27867 -0.26008 0.06503 -0.10248 -0.18325 23 11 C 1S -0.22887 -0.04328 -0.02306 -0.02274 0.01036 24 1PX 0.29739 -0.11762 -0.02995 0.40064 0.00967 25 1PY 0.07785 0.36457 -0.01749 0.08763 0.43362 26 1PZ -0.14960 0.01431 -0.00356 -0.19587 -0.19459 27 12 H 1S -0.26407 0.14743 0.01920 -0.26389 0.07846 28 13 C 1S 0.22661 -0.04085 0.00089 -0.01739 -0.01327 29 1PX -0.07933 -0.06977 -0.02827 0.10680 -0.09910 30 1PY 0.16495 -0.32423 0.09130 -0.20360 0.44546 31 1PZ 0.29049 0.19784 0.00932 -0.39753 -0.08725 32 14 H 1S 0.26466 0.14874 0.00349 -0.26855 -0.09519 33 15 H 1S 0.17305 -0.25126 0.06029 -0.09262 0.31476 34 16 H 1S -0.17467 -0.25105 -0.00133 -0.09735 -0.32257 11 12 13 14 15 O O O O O Eigenvalues -- -0.52853 -0.47247 -0.44059 -0.43495 -0.41209 1 1 C 1S 0.00160 0.00749 -0.00175 0.00363 0.00067 2 1PX 0.23752 -0.01133 -0.40654 -0.06037 -0.06119 3 1PY 0.52748 0.01528 0.12652 0.02695 0.01535 4 1PZ 0.15791 -0.02171 0.25916 -0.01350 -0.01588 5 2 H 1S -0.25222 -0.00377 -0.34572 -0.03431 -0.03109 6 3 H 1S -0.23258 0.00434 0.34340 0.03967 0.04289 7 4 C 1S -0.00230 0.00190 -0.00037 0.00693 0.01542 8 1PX -0.26197 0.01072 0.40943 0.04839 0.06972 9 1PY -0.52453 -0.00188 -0.13185 0.00615 0.01724 10 1PZ -0.13535 -0.03986 -0.24061 -0.07571 -0.07573 11 5 H 1S -0.23905 -0.02098 -0.34268 -0.04600 -0.04350 12 6 H 1S -0.24877 0.01902 0.34101 0.05397 0.05860 13 7 C 1S -0.00537 0.08033 -0.01465 0.05063 0.02499 14 1PX 0.02768 -0.06890 -0.07169 -0.08444 0.50673 15 1PY -0.05662 -0.06749 0.04860 -0.37466 0.01243 16 1PZ -0.06371 -0.31330 -0.02533 0.21155 0.00141 17 8 H 1S 0.03663 0.25823 0.00514 -0.23294 0.14107 18 9 C 1S 0.00604 -0.08222 -0.00164 0.04927 -0.02477 19 1PX -0.03741 -0.32315 0.03773 -0.12582 0.08698 20 1PY 0.04530 -0.02856 -0.06752 0.41400 0.11591 21 1PZ -0.01330 -0.00751 -0.04565 -0.00638 0.49017 22 10 H 1S -0.03034 -0.24948 0.06541 -0.22771 -0.14425 23 11 C 1S 0.01301 0.01292 -0.00805 -0.01055 0.04505 24 1PX -0.04683 0.29204 -0.04897 0.12671 0.29097 25 1PY 0.06583 -0.24961 0.02819 -0.33574 0.12770 26 1PZ 0.00017 -0.21104 -0.00807 0.01767 0.32205 27 12 H 1S 0.04725 -0.30959 0.04229 -0.21785 -0.04693 28 13 C 1S 0.00870 -0.01460 -0.00274 -0.00886 -0.04766 29 1PX -0.00381 -0.20666 -0.07608 0.00067 0.38459 30 1PY 0.10054 -0.14609 -0.05268 0.28485 0.10866 31 1PZ 0.04466 0.36241 -0.02620 -0.19986 0.20744 32 14 H 1S 0.02074 0.31224 0.00706 -0.21400 0.04182 33 15 H 1S 0.06689 -0.17892 -0.03699 0.26472 0.02035 34 16 H 1S -0.03962 0.16859 -0.03079 0.27417 -0.01613 16 17 18 19 20 O O V V V Eigenvalues -- -0.38981 -0.35971 0.01938 0.04445 0.06236 1 1 C 1S 0.00099 -0.00438 0.00102 -0.00141 0.00327 2 1PX 0.26623 -0.01885 0.00314 -0.26750 0.00615 3 1PY -0.29190 -0.00167 -0.00571 0.28982 -0.00618 4 1PZ 0.58319 0.01417 0.00276 -0.58549 0.00794 5 2 H 1S 0.00005 -0.01370 -0.00191 0.00109 -0.00111 6 3 H 1S 0.00050 0.01895 0.00173 0.00068 -0.00271 7 4 C 1S 0.00156 0.01305 0.00767 0.00101 -0.00418 8 1PX 0.27075 0.04310 0.01010 0.26741 -0.01006 9 1PY -0.28725 0.00329 0.00413 -0.29159 0.00307 10 1PZ 0.58056 -0.01460 -0.00612 0.58719 -0.00718 11 5 H 1S -0.00181 -0.01545 -0.00059 -0.00075 0.00023 12 6 H 1S 0.00300 0.02179 -0.00488 -0.00042 0.00382 13 7 C 1S 0.00741 -0.00558 -0.00847 -0.00002 -0.00857 14 1PX 0.02106 0.39187 -0.44522 0.00650 0.51660 15 1PY -0.01822 0.03216 -0.03808 0.00010 0.03080 16 1PZ 0.00565 0.18211 -0.13658 0.00189 0.14466 17 8 H 1S 0.00134 -0.06335 -0.04750 -0.00158 -0.06151 18 9 C 1S 0.00109 -0.00551 0.00945 -0.00040 -0.00599 19 1PX -0.01102 -0.25123 -0.20354 -0.00500 -0.24076 20 1PY 0.02404 -0.06800 -0.08924 -0.00212 -0.09962 21 1PZ 0.03585 -0.35821 -0.38484 -0.01057 -0.48684 22 10 H 1S -0.03028 -0.06254 0.04942 -0.00115 -0.06073 23 11 C 1S -0.01184 0.02228 -0.02556 -0.00113 0.03310 24 1PX 0.06016 -0.21998 0.21140 0.00745 0.23707 25 1PY -0.03162 -0.08291 0.08528 0.00056 0.10809 26 1PZ 0.00628 -0.49770 0.47995 0.00736 0.37306 27 12 H 1S -0.03409 -0.01004 -0.00152 0.00193 0.00212 28 13 C 1S -0.00509 0.02251 0.02290 -0.00090 0.03573 29 1PX 0.01618 0.53110 0.52717 -0.00126 -0.40062 30 1PY 0.01614 0.00597 0.01540 -0.00035 -0.06392 31 1PZ 0.00382 0.13288 0.13142 -0.00326 -0.15535 32 14 H 1S -0.00498 -0.00926 0.00256 0.00048 0.00204 33 15 H 1S 0.01030 -0.01004 -0.00627 0.00034 -0.01202 34 16 H 1S 0.02261 -0.00956 0.00808 0.00062 -0.00997 21 22 23 24 25 V V V V V Eigenvalues -- 0.15944 0.19576 0.20340 0.21052 0.21331 1 1 C 1S 0.00158 0.00580 -0.00400 0.01446 0.05700 2 1PX 0.00117 0.00592 0.35645 -0.00184 0.26824 3 1PY -0.00121 -0.00504 -0.12206 0.01361 0.51802 4 1PZ 0.00005 -0.00307 -0.22343 0.01136 0.13442 5 2 H 1S -0.00099 -0.00843 -0.40481 0.01273 0.25194 6 3 H 1S -0.00020 0.00180 0.39548 -0.01199 0.28598 7 4 C 1S 0.00268 0.00800 -0.00955 0.01060 -0.06757 8 1PX 0.00344 0.01134 0.33927 0.00757 0.25236 9 1PY 0.00035 0.00116 -0.12947 0.02735 0.51466 10 1PZ 0.00049 0.00098 -0.21821 0.01507 0.14020 11 5 H 1S -0.00088 -0.00068 0.40696 -0.03109 -0.25166 12 6 H 1S -0.00269 -0.01094 -0.37490 -0.00827 -0.26708 13 7 C 1S -0.27113 -0.04117 0.01446 0.26752 -0.01835 14 1PX 0.00002 -0.07034 0.00233 0.11773 -0.00090 15 1PY 0.57193 0.09654 -0.00264 -0.06843 -0.00232 16 1PZ -0.14294 0.40838 -0.01355 -0.24571 -0.00001 17 8 H 1S -0.06000 0.41506 -0.02099 -0.43039 0.01634 18 9 C 1S 0.27262 -0.03242 -0.00330 -0.24876 0.03905 19 1PX -0.02655 -0.37229 0.00180 -0.28033 -0.00100 20 1PY 0.57865 0.02130 -0.00362 0.00099 -0.01330 21 1PZ -0.11048 0.11745 0.00291 0.17863 0.00325 22 10 H 1S 0.05852 0.38297 0.00124 0.45785 -0.03260 23 11 C 1S -0.00406 -0.08393 0.01578 0.06946 -0.00858 24 1PX -0.00380 -0.24593 -0.01202 -0.18752 -0.01918 25 1PY 0.13267 0.02696 -0.00020 0.09893 -0.02311 26 1PZ -0.03140 0.15398 0.00159 0.06041 0.01653 27 12 H 1S -0.09293 -0.23165 -0.01463 -0.29305 -0.00014 28 13 C 1S 0.00408 -0.08291 0.00859 -0.09457 0.02048 29 1PX -0.00337 -0.12162 -0.01164 0.03222 -0.00614 30 1PY 0.13729 0.06022 0.00677 0.08322 -0.00158 31 1PZ -0.03176 0.29548 -0.00787 -0.18670 -0.00846 32 14 H 1S 0.09576 -0.26519 0.00690 0.28972 -0.00499 33 15 H 1S -0.21824 0.08947 -0.01027 -0.05138 -0.01308 34 16 H 1S 0.21420 0.08589 -0.01121 0.04036 -0.01776 26 27 28 29 30 V V V V V Eigenvalues -- 0.21392 0.21730 0.23213 0.23331 0.23404 1 1 C 1S -0.00257 0.00933 0.02654 0.07584 0.51529 2 1PX 0.01164 0.02008 0.01817 0.02942 0.04800 3 1PY 0.02803 0.01973 0.02888 0.05969 0.17188 4 1PZ 0.00715 0.00215 0.00452 0.01446 0.06059 5 2 H 1S 0.01655 0.00007 -0.00980 -0.02759 -0.24479 6 3 H 1S 0.01660 0.01535 0.00051 -0.02088 -0.29442 7 4 C 1S -0.00819 -0.00756 -0.06571 -0.14303 -0.51154 8 1PX 0.00805 0.01298 -0.00152 0.00830 0.10540 9 1PY 0.02250 0.02192 0.00478 0.01374 0.15744 10 1PZ 0.00469 0.00705 0.00058 0.00012 0.03020 11 5 H 1S -0.00824 -0.00584 0.04031 0.09183 0.28705 12 6 H 1S -0.00837 -0.01004 0.04018 0.08203 0.24332 13 7 C 1S 0.42446 -0.19919 0.10240 0.18865 -0.09120 14 1PX -0.10448 0.02464 0.03201 -0.02697 -0.00893 15 1PY 0.21516 -0.15787 0.29472 0.04725 -0.04900 16 1PZ 0.19663 -0.11104 -0.13799 0.11333 0.04909 17 8 H 1S -0.16239 0.06673 -0.23552 -0.03858 0.10286 18 9 C 1S -0.32680 -0.32576 0.18619 0.15633 -0.09071 19 1PX 0.19062 0.16603 -0.11101 0.02096 -0.03248 20 1PY 0.08080 0.17424 0.07885 -0.28274 0.08939 21 1PZ -0.15332 -0.10870 0.03671 0.03261 -0.00561 22 10 H 1S 0.09273 0.14855 -0.00397 -0.21991 0.11185 23 11 C 1S 0.17272 0.12247 -0.06337 -0.42823 0.05680 24 1PX 0.33511 0.15862 -0.00558 -0.10413 0.09455 25 1PY 0.10375 0.43133 -0.24966 0.31610 -0.08637 26 1PZ -0.18274 -0.18618 0.05914 -0.00953 -0.03091 27 12 H 1S 0.15792 -0.11526 0.12649 0.08466 0.07150 28 13 C 1S -0.19909 0.05201 -0.36414 -0.24813 0.00745 29 1PX -0.11902 0.03692 -0.04137 -0.00289 0.03768 30 1PY 0.33280 -0.42101 -0.34822 0.10694 0.02068 31 1PZ 0.34115 0.01548 0.20854 -0.02097 -0.09689 32 14 H 1S -0.12513 -0.14213 -0.00191 0.20233 0.08051 33 15 H 1S -0.07100 0.35581 0.58763 0.07180 -0.04922 34 16 H 1S -0.02513 0.33994 -0.18091 0.56962 -0.11302 31 32 33 34 V V V V Eigenvalues -- 0.23569 0.24076 0.24157 0.24408 1 1 C 1S -0.24472 -0.22899 -0.07670 0.21872 2 1PX 0.05515 -0.17365 0.35591 -0.12589 3 1PY 0.03152 0.23586 0.00089 -0.15124 4 1PZ -0.01243 0.19496 -0.16403 -0.02360 5 2 H 1S 0.14464 0.44091 -0.17884 -0.19099 6 3 H 1S 0.21588 0.00674 0.36413 -0.25649 7 4 C 1S 0.01742 -0.22717 -0.17871 0.25593 8 1PX -0.08833 0.16908 -0.36286 0.13368 9 1PY -0.10160 -0.23593 0.02109 0.15485 10 1PZ -0.01939 -0.19555 0.17431 0.00758 11 5 H 1S 0.01477 0.43948 -0.12735 -0.19702 12 6 H 1S 0.05435 0.00752 0.44396 -0.30942 13 7 C 1S -0.15632 0.01622 0.01926 -0.01059 14 1PX -0.03342 0.06367 0.06470 0.06776 15 1PY -0.06285 -0.02955 -0.02813 -0.03968 16 1PZ 0.18801 -0.15604 -0.15521 -0.13299 17 8 H 1S 0.25001 -0.12797 -0.13074 -0.09140 18 9 C 1S -0.16484 0.00200 0.00702 -0.02837 19 1PX -0.14800 -0.10778 -0.10523 -0.20621 20 1PY 0.14110 0.00520 0.00023 0.03501 21 1PZ 0.02178 0.07493 0.07601 0.11717 22 10 H 1S 0.25570 0.08611 0.07933 0.18238 23 11 C 1S -0.15398 -0.14861 -0.15218 -0.34843 24 1PX 0.27639 0.03597 0.03251 0.17329 25 1PY -0.13797 -0.03232 -0.03457 -0.09013 26 1PZ -0.10559 -0.01203 -0.01322 -0.07620 27 12 H 1S 0.37943 0.13603 0.13979 0.42755 28 13 C 1S -0.22105 0.22840 0.22740 0.18121 29 1PX 0.08281 -0.03279 -0.02187 -0.02820 30 1PY 0.02344 -0.02543 -0.01631 -0.03522 31 1PZ -0.29360 0.11285 0.11894 0.05247 32 14 H 1S 0.40478 -0.25824 -0.26333 -0.17655 33 15 H 1S 0.05817 -0.10193 -0.11178 -0.07145 34 16 H 1S -0.01632 0.06830 0.07016 0.15079 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX -0.02663 1.09918 3 1PY -0.05770 -0.01839 1.03573 4 1PZ -0.01563 -0.05329 0.02402 1.03883 5 2 H 1S 0.55368 0.39567 -0.54842 -0.45336 0.85515 6 3 H 1S 0.55408 -0.75182 -0.19270 0.24702 -0.00554 7 4 C 1S 0.32482 0.21478 0.44819 0.12424 -0.00403 8 1PX -0.21555 0.11491 -0.40493 0.20287 -0.00355 9 1PY -0.44854 -0.40404 -0.29011 -0.45458 0.01715 10 1PZ -0.12337 0.20340 -0.45496 0.68174 0.00894 11 5 H 1S -0.00383 0.00243 -0.01755 -0.01041 0.09111 12 6 H 1S -0.00388 -0.01594 -0.01071 0.00127 -0.02597 13 7 C 1S 0.00022 0.00034 -0.00006 0.00031 0.00037 14 1PX -0.00124 -0.00045 -0.00310 0.00177 -0.00164 15 1PY -0.00035 -0.00045 0.00016 -0.00027 -0.00023 16 1PZ -0.00040 -0.00006 -0.00097 0.00074 -0.00032 17 8 H 1S 0.00023 0.00013 -0.00017 -0.00033 0.00012 18 9 C 1S 0.00025 0.00021 -0.00010 -0.00003 0.00032 19 1PX 0.00095 0.00094 -0.00129 -0.00078 -0.00034 20 1PY 0.00011 -0.00003 -0.00023 -0.00047 -0.00025 21 1PZ 0.00291 0.00270 -0.00350 -0.00156 -0.00016 22 10 H 1S -0.00087 -0.00118 0.00135 -0.00110 0.00000 23 11 C 1S -0.00606 -0.00716 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0.00032 -0.00011 16 1PZ 0.00096 0.00367 0.00527 0.00152 -0.00169 17 8 H 1S -0.00010 -0.00038 0.00020 -0.00025 0.00014 18 9 C 1S -0.00027 -0.00086 -0.00126 -0.00043 0.00066 19 1PX -0.00019 0.00100 0.00195 0.00018 0.00008 20 1PY -0.00007 -0.00029 -0.00014 0.00023 -0.00027 21 1PZ -0.00085 0.00202 0.00379 -0.00008 0.00070 22 10 H 1S 0.00005 -0.00181 -0.00244 0.00014 -0.00034 23 11 C 1S 0.00138 -0.00654 -0.00897 0.00292 -0.00350 24 1PX -0.00186 0.00757 0.00899 -0.00220 0.00328 25 1PY 0.00086 -0.00540 -0.00617 0.00054 -0.00102 26 1PZ -0.00006 -0.00547 -0.00892 0.00064 -0.00034 27 12 H 1S 0.00109 0.00470 0.01190 -0.01102 0.00912 28 13 C 1S -0.00124 -0.00750 -0.00855 -0.00265 0.00276 29 1PX 0.00101 0.00852 0.00558 0.00256 -0.00511 30 1PY -0.00010 0.00057 -0.00008 0.00038 -0.00056 31 1PZ -0.00018 0.00005 -0.00031 -0.00044 -0.00009 32 14 H 1S -0.00037 -0.00236 -0.00116 -0.00097 0.00304 33 15 H 1S -0.00022 -0.00123 -0.00088 -0.00004 0.00049 34 16 H 1S -0.00011 0.00156 0.00186 0.00032 -0.00060 11 12 13 14 15 11 5 H 1S 0.85826 12 6 H 1S -0.00514 0.84864 13 7 C 1S 0.00030 0.00450 1.10623 14 1PX -0.00160 -0.01451 0.01936 0.97749 15 1PY 0.00023 0.00077 0.00345 0.00807 0.97316 16 1PZ -0.00044 -0.00140 -0.06157 -0.02281 -0.01747 17 8 H 1S -0.00012 0.00273 0.56269 0.22106 0.18248 18 9 C 1S 0.00020 0.00079 0.26137 0.00302 -0.45647 19 1PX -0.00022 -0.00093 -0.03259 0.16590 0.04664 20 1PY 0.00003 0.00111 0.46373 0.01982 -0.63653 21 1PZ -0.00041 0.00000 -0.09070 0.07376 0.15598 22 10 H 1S 0.00035 0.00057 -0.02055 0.02637 0.02639 23 11 C 1S 0.00154 -0.00242 -0.00467 0.00238 0.00979 24 1PX -0.00227 0.00060 0.00936 -0.00239 0.00824 25 1PY 0.00156 0.00148 -0.01911 -0.01179 0.02832 26 1PZ 0.00118 -0.00263 0.01150 0.02193 -0.00980 27 12 H 1S 0.00090 0.01716 -0.01915 0.00135 0.02823 28 13 C 1S 0.00042 0.00884 0.32534 -0.13785 0.35188 29 1PX -0.00059 -0.02828 0.13248 0.85153 0.19272 30 1PY -0.00001 -0.00367 -0.37367 0.19900 -0.23337 31 1PZ 0.00002 -0.00780 -0.32835 0.36095 -0.31851 32 14 H 1S 0.00114 0.00929 0.00444 0.00586 -0.01295 33 15 H 1S 0.00025 0.00643 -0.01409 0.00557 -0.00028 34 16 H 1S -0.00066 0.00022 0.05271 -0.00093 -0.07721 16 17 18 19 20 16 1PZ 1.05178 17 8 H 1S -0.74991 0.85888 18 9 C 1S 0.12467 -0.02040 1.10562 19 1PX 0.03706 -0.00734 0.05498 1.03571 20 1PY 0.19481 -0.03070 -0.02207 -0.03332 0.98886 21 1PZ 0.10551 -0.01821 -0.02553 -0.02159 0.01802 22 10 H 1S -0.00181 -0.00173 0.56271 0.65283 -0.38541 23 11 C 1S -0.00973 0.03220 0.32565 -0.37060 -0.23340 24 1PX -0.02387 0.06041 0.36762 -0.09144 -0.17521 25 1PY -0.01345 0.03673 0.25743 -0.18002 -0.00666 26 1PZ -0.01827 0.04276 -0.25300 0.59693 0.31062 27 12 H 1S -0.00491 0.00629 0.00419 0.01339 0.00935 28 13 C 1S 0.33660 -0.00807 -0.00461 0.00705 -0.01215 29 1PX 0.35869 -0.00292 -0.00884 -0.02325 0.00652 30 1PY -0.32409 0.00736 0.01883 -0.00978 0.02915 31 1PZ -0.12393 0.02516 -0.01170 -0.01790 0.00675 32 14 H 1S -0.01151 0.08882 -0.01902 -0.00080 -0.02832 33 15 H 1S -0.00894 -0.02231 0.05248 -0.00667 0.07884 34 16 H 1S 0.02248 -0.01119 -0.01437 0.00860 -0.00298 21 22 23 24 25 21 1PZ 0.98697 22 10 H 1S -0.26373 0.85839 23 11 C 1S 0.25307 -0.00730 1.12046 24 1PX 0.60034 -0.02496 -0.04887 1.07366 25 1PY 0.31825 -0.00011 -0.02935 -0.05175 1.11296 26 1PZ 0.59370 0.00773 0.03565 -0.00853 0.01051 27 12 H 1S -0.00941 0.08869 0.55318 -0.66585 0.38380 28 13 C 1S -0.00199 0.03232 -0.01004 -0.01387 -0.01366 29 1PX 0.01849 -0.05896 0.03833 -0.05354 -0.00786 30 1PY -0.02109 -0.03697 0.00786 0.01290 0.00856 31 1PZ -0.00136 -0.04511 0.00610 0.00369 0.00067 32 14 H 1S 0.00495 0.00631 0.00237 0.00584 0.00905 33 15 H 1S -0.01359 -0.01129 0.00370 0.00341 0.00247 34 16 H 1S -0.00503 -0.02245 0.55656 0.05364 -0.79555 26 27 28 29 30 26 1PZ 1.02384 27 12 H 1S 0.25893 0.84058 28 13 C 1S -0.03426 0.00212 1.11946 29 1PX -0.18427 -0.00715 -0.02071 1.03541 30 1PY 0.02087 -0.00862 0.04603 0.01520 1.08479 31 1PZ -0.02907 -0.00315 0.04218 -0.01095 -0.05285 32 14 H 1S 0.00464 0.01409 0.55331 -0.21329 -0.17996 33 15 H 1S 0.01174 -0.00289 0.55681 0.00452 0.78266 34 16 H 1S 0.14813 0.00002 0.00366 -0.01273 -0.00033 31 32 33 34 31 1PZ 1.09901 32 14 H 1S 0.76276 0.84431 33 15 H 1S -0.21133 -0.00023 0.85071 34 16 H 1S -0.00123 -0.00285 0.00871 0.85151 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX 0.00000 1.09918 3 1PY 0.00000 0.00000 1.03573 4 1PZ 0.00000 0.00000 0.00000 1.03883 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85515 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85798 7 4 C 1S 0.00000 1.11832 8 1PX 0.00000 0.00000 1.10393 9 1PY 0.00000 0.00000 0.00000 1.03232 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03516 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85826 12 6 H 1S 0.00000 0.84864 13 7 C 1S 0.00000 0.00000 1.10623 14 1PX 0.00000 0.00000 0.00000 0.97749 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97316 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05178 17 8 H 1S 0.00000 0.85888 18 9 C 1S 0.00000 0.00000 1.10562 19 1PX 0.00000 0.00000 0.00000 1.03571 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98886 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.98697 22 10 H 1S 0.00000 0.85839 23 11 C 1S 0.00000 0.00000 1.12046 24 1PX 0.00000 0.00000 0.00000 1.07366 25 1PY 0.00000 0.00000 0.00000 0.00000 1.11296 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.02384 27 12 H 1S 0.00000 0.84058 28 13 C 1S 0.00000 0.00000 1.11946 29 1PX 0.00000 0.00000 0.00000 1.03541 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08479 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.09901 32 14 H 1S 0.00000 0.84431 33 15 H 1S 0.00000 0.00000 0.85071 34 16 H 1S 0.00000 0.00000 0.00000 0.85151 Gross orbital populations: 1 1 1 C 1S 1.11671 2 1PX 1.09918 3 1PY 1.03573 4 1PZ 1.03883 5 2 H 1S 0.85515 6 3 H 1S 0.85798 7 4 C 1S 1.11832 8 1PX 1.10393 9 1PY 1.03232 10 1PZ 1.03516 11 5 H 1S 0.85826 12 6 H 1S 0.84864 13 7 C 1S 1.10623 14 1PX 0.97749 15 1PY 0.97316 16 1PZ 1.05178 17 8 H 1S 0.85888 18 9 C 1S 1.10562 19 1PX 1.03571 20 1PY 0.98886 21 1PZ 0.98697 22 10 H 1S 0.85839 23 11 C 1S 1.12046 24 1PX 1.07366 25 1PY 1.11296 26 1PZ 1.02384 27 12 H 1S 0.84058 28 13 C 1S 1.11946 29 1PX 1.03541 30 1PY 1.08479 31 1PZ 1.09901 32 14 H 1S 0.84431 33 15 H 1S 0.85071 34 16 H 1S 0.85151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290453 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855148 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858260 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.108658 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858877 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.117148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858386 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840585 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.338676 0.000000 0.000000 0.000000 14 H 0.000000 0.844315 0.000000 0.000000 15 H 0.000000 0.000000 0.850713 0.000000 16 H 0.000000 0.000000 0.000000 0.851509 Mulliken charges: 1 1 C -0.290453 2 H 0.144852 3 H 0.142021 4 C -0.289730 5 H 0.141740 6 H 0.151356 7 C -0.108658 8 H 0.141123 9 C -0.117148 10 H 0.141614 11 C -0.330920 12 H 0.159415 13 C -0.338676 14 H 0.155685 15 H 0.149287 16 H 0.148491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003580 4 C 0.003367 7 C 0.032465 9 C 0.024466 11 C -0.023014 13 C -0.033704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1178 Y= -0.0383 Z= -0.1115 Tot= 0.1666 N-N= 1.307071890145D+02 E-N=-2.194775581110D+02 KE=-2.074752882493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035414 -1.029517 2 O -0.984354 -0.984909 3 O -0.942449 -0.934961 4 O -0.802798 -0.803722 5 O -0.753970 -0.771875 6 O -0.683655 -0.688829 7 O -0.614600 -0.592403 8 O -0.586200 -0.574738 9 O -0.544399 -0.490345 10 O -0.538058 -0.512867 11 O -0.528534 -0.483984 12 O -0.472471 -0.476563 13 O -0.440586 -0.464300 14 O -0.434950 -0.438049 15 O -0.412094 -0.397517 16 O -0.389814 -0.373567 17 O -0.359713 -0.355618 18 V 0.019380 -0.256149 19 V 0.044449 -0.237697 20 V 0.062362 -0.228818 21 V 0.159442 -0.178793 22 V 0.195758 -0.204074 23 V 0.203399 -0.231080 24 V 0.210517 -0.231622 25 V 0.213310 -0.154195 26 V 0.213918 -0.157767 27 V 0.217304 -0.175759 28 V 0.232130 -0.199727 29 V 0.233308 -0.213373 30 V 0.234035 -0.215247 31 V 0.235694 -0.209923 32 V 0.240764 -0.204004 33 V 0.241573 -0.198927 34 V 0.244082 -0.214577 Total kinetic energy from orbitals=-2.074752882493D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C6H10|SJP115|24-Mar-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-2.7017105633,-0.7387471917 ,-0.5975439855|H,-2.055797779,-1.4012135747,-1.1586785318|H,-3.6815905 309,-1.1577929134,-0.4139096839|C,-2.3289213433,0.46510994,-0.18084367 99|H,-2.9732591199,1.1297175756,0.378089959|H,-1.3462738517,0.88301995 92,-0.3666681523|C,1.630687389,0.7737458165,-0.2823156324|H,2.00756266 94,1.0933341615,-1.2582170307|C,1.8036871426,-0.6604461703,-0.00508361 07|H,2.7882696583,-1.0551527217,-0.2716686328|C,0.8557370395,-1.442319 9638,0.5120478505|H,-0.1318870752,-1.0876859979,0.7783906648|C,1.08114 32686,1.6393976368,0.5701404608|H,0.7084925425,1.3591568267,1.54590111 29|H,0.9739913265,2.693056833,0.3584228328|H,0.995039227,-2.4967412156 ,0.7001210591||Version=EM64W-G09RevD.01|State=1-A|HF=0.0705853|RMSD=3. 068e-009|RMSF=8.867e-006|Dipole=0.0523943,-0.007596,-0.0386543|PG=C01 [X(C6H10)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 14:30:02 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7017105633,-0.7387471917,-0.5975439855 H,0,-2.055797779,-1.4012135747,-1.1586785318 H,0,-3.6815905309,-1.1577929134,-0.4139096839 C,0,-2.3289213433,0.46510994,-0.1808436799 H,0,-2.9732591199,1.1297175756,0.378089959 H,0,-1.3462738517,0.8830199592,-0.3666681523 C,0,1.630687389,0.7737458165,-0.2823156324 H,0,2.0075626694,1.0933341615,-1.2582170307 C,0,1.8036871426,-0.6604461703,-0.0050836107 H,0,2.7882696583,-1.0551527217,-0.2716686328 C,0,0.8557370395,-1.4423199638,0.5120478505 H,0,-0.1318870752,-1.0876859979,0.7783906648 C,0,1.0811432686,1.6393976368,0.5701404608 H,0,0.7084925425,1.3591568267,1.5459011129 H,0,0.9739913265,2.693056833,0.3584228328 H,0,0.995039227,-2.4967412156,0.7001210591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0821 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3274 calculate D2E/DX2 analytically ! ! R4 R(2,11) 3.3571 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.7481 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0813 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(6,13) 2.7096 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.8472 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.4709 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.3334 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3332 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0595 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.3941 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5462 calculate D2E/DX2 analytically ! ! A4 A(1,2,11) 105.4923 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 88.9984 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 123.5284 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 123.4011 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.0705 calculate D2E/DX2 analytically ! ! A9 A(4,6,13) 149.3775 calculate D2E/DX2 analytically ! ! A10 A(4,6,14) 127.1274 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 114.3611 calculate D2E/DX2 analytically ! ! A12 A(8,7,13) 121.5117 calculate D2E/DX2 analytically ! ! A13 A(9,7,13) 124.1216 calculate D2E/DX2 analytically ! ! A14 A(7,9,10) 114.3177 calculate D2E/DX2 analytically ! ! A15 A(7,9,11) 124.1457 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 121.5325 calculate D2E/DX2 analytically ! ! A17 A(2,11,9) 114.6107 calculate D2E/DX2 analytically ! ! A18 A(2,11,16) 102.1498 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 123.5017 calculate D2E/DX2 analytically ! ! A20 A(9,11,16) 123.2557 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 113.2409 calculate D2E/DX2 analytically ! ! A22 A(6,13,7) 88.1066 calculate D2E/DX2 analytically ! ! A23 A(6,13,15) 96.6425 calculate D2E/DX2 analytically ! ! A24 A(7,13,14) 123.4088 calculate D2E/DX2 analytically ! ! A25 A(7,13,15) 123.2915 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 113.2965 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -131.8843 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) -127.9471 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 48.2526 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,12) 52.1898 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 179.8595 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -0.1191 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0107 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -179.968 calculate D2E/DX2 analytically ! ! D9 D(1,2,11,9) -100.2098 calculate D2E/DX2 analytically ! ! D10 D(1,2,11,16) 124.0973 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,13) -109.1619 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,14) -110.4865 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,13) 70.8574 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,14) 69.5329 calculate D2E/DX2 analytically ! ! D15 D(4,6,13,7) 120.8896 calculate D2E/DX2 analytically ! ! D16 D(4,6,13,15) -115.8078 calculate D2E/DX2 analytically ! ! D17 D(8,7,9,10) 44.5071 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,11) -134.7589 calculate D2E/DX2 analytically ! ! D19 D(13,7,9,10) -134.6423 calculate D2E/DX2 analytically ! ! D20 D(13,7,9,11) 46.0917 calculate D2E/DX2 analytically ! ! D21 D(8,7,13,6) 96.674 calculate D2E/DX2 analytically ! ! D22 D(8,7,13,14) -179.3308 calculate D2E/DX2 analytically ! ! D23 D(8,7,13,15) -0.0307 calculate D2E/DX2 analytically ! ! D24 D(9,7,13,6) -84.2349 calculate D2E/DX2 analytically ! ! D25 D(9,7,13,14) -0.2397 calculate D2E/DX2 analytically ! ! D26 D(9,7,13,15) 179.0604 calculate D2E/DX2 analytically ! ! D27 D(7,9,11,2) 54.0732 calculate D2E/DX2 analytically ! ! D28 D(7,9,11,12) -0.1817 calculate D2E/DX2 analytically ! ! D29 D(7,9,11,16) 179.3284 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,2) -125.1421 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -179.397 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,16) 0.1131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701711 -0.738747 -0.597544 2 1 0 -2.055798 -1.401214 -1.158679 3 1 0 -3.681591 -1.157793 -0.413910 4 6 0 -2.328921 0.465110 -0.180844 5 1 0 -2.973259 1.129718 0.378090 6 1 0 -1.346274 0.883020 -0.366668 7 6 0 1.630687 0.773746 -0.282316 8 1 0 2.007563 1.093334 -1.258217 9 6 0 1.803687 -0.660446 -0.005084 10 1 0 2.788270 -1.055153 -0.271669 11 6 0 0.855737 -1.442320 0.512048 12 1 0 -0.131887 -1.087686 0.778391 13 6 0 1.081143 1.639398 0.570140 14 1 0 0.708493 1.359157 1.545901 15 1 0 0.973991 2.693057 0.358423 16 1 0 0.995039 -2.496741 0.700121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081428 1.804754 0.000000 4 C 1.327359 2.124599 2.125523 0.000000 5 H 2.125267 3.099840 2.522241 1.081333 0.000000 6 H 2.126180 2.519609 3.101750 1.083871 1.806268 7 C 4.599639 4.369054 5.654065 3.972915 4.664673 8 H 5.096103 4.769022 6.176317 4.512260 5.242844 9 C 4.544860 4.095747 5.522931 4.286749 5.115733 10 H 5.508738 4.936753 6.472238 5.339016 6.196052 11 C 3.792314 3.357090 4.639579 3.776299 4.614600 12 H 2.935804 2.748085 3.745249 2.856268 3.626364 13 C 4.618338 4.698354 5.610371 3.683948 4.090823 14 H 4.541480 4.751389 5.426668 3.606501 3.869331 15 H 5.118783 5.314534 6.090976 4.020421 4.245610 16 H 4.294233 3.736700 4.990462 4.538433 5.385378 6 7 8 9 10 6 H 0.000000 7 C 2.980160 0.000000 8 H 3.476681 1.093872 0.000000 9 C 3.526370 1.470950 2.165099 0.000000 10 H 4.567274 2.164481 2.489734 1.093738 0.000000 11 C 3.320873 2.478409 3.300012 1.333177 2.121036 12 H 2.582552 2.774292 3.671766 2.131388 3.103385 13 C 2.709626 1.333429 2.121162 2.478353 3.299019 14 H 2.847225 2.129677 3.101826 2.771967 3.668504 15 H 3.030779 2.127334 2.498181 3.473689 4.211614 16 H 4.247655 3.473516 4.212948 2.126783 2.497644 11 12 13 14 15 11 C 0.000000 12 H 1.082638 0.000000 13 C 3.090496 2.991955 0.000000 14 H 2.989784 2.698583 1.081440 0.000000 15 H 4.139919 3.961484 1.080048 1.805515 0.000000 16 H 1.080084 1.805969 4.139076 3.957954 5.201077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.807633 -0.426896 -0.272627 2 1 0 -2.313116 -1.179263 -0.872905 3 1 0 -3.802398 -0.717812 0.036072 4 6 0 -2.250169 0.734180 0.048340 5 1 0 -2.743132 1.488416 0.646167 6 1 0 -1.253059 1.023569 -0.262792 7 6 0 1.680102 0.554681 -0.503751 8 1 0 1.977267 0.797313 -1.528143 9 6 0 1.713639 -0.881195 -0.186217 10 1 0 2.607623 -1.400606 -0.542962 11 6 0 0.745968 -1.526235 0.465626 12 1 0 -0.155766 -1.046216 0.824183 13 6 0 1.338080 1.505387 0.366429 14 1 0 1.049703 1.301273 1.388529 15 1 0 1.332191 2.557617 0.122952 16 1 0 0.780760 -2.583830 0.682101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430697 1.6217605 1.2736316 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.305656764288 -0.806715648569 -0.515190894332 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 H2 Shell 2 S 6 bf 5 - 5 -4.371156346407 -2.228484682843 -1.649551418415 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 H3 Shell 3 S 6 bf 6 - 6 -7.185490350122 -1.356468462957 0.068167098141 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 C4 Shell 4 SP 6 bf 7 - 10 -4.252202379458 1.387399280239 0.091349945731 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 H5 Shell 5 S 6 bf 11 - 11 -5.183768593205 2.812698499241 1.221078168445 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 H6 Shell 6 S 6 bf 12 - 12 -2.367939112531 1.934264436245 -0.496604426199 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 C7 Shell 7 SP 6 bf 13 - 16 3.174933216260 1.048195646094 -0.951951637340 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 H8 Shell 8 S 6 bf 17 - 17 3.736492189619 1.506702780591 -2.887771630616 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 C9 Shell 9 SP 6 bf 18 - 21 3.238307754389 -1.665217006865 -0.351898255407 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 H10 Shell 10 S 6 bf 22 - 22 4.927694042785 -2.646761214647 -1.026049363632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.409675410999 -2.884165303255 0.879905348994 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 27 - 27 -0.294355258510 -1.977062527415 1.557480063394 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 C13 Shell 13 SP 6 bf 28 - 31 2.528605076487 2.844769179269 0.692449581728 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 H14 Shell 14 S 6 bf 32 - 32 1.983650784012 2.459050475456 2.623938713651 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 H15 Shell 15 S 6 bf 33 - 33 2.517475790448 4.833195645957 0.232344900638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.475422967579 -4.882731831115 1.288983358352 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7071890145 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\SJP115_Ex1_Ethene_And_Butadiene_Same_Frame.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=895124. 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) = 0.705852873496E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.88D-01 Max=3.10D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=2.33D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.50D-03 Max=5.38D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.65D-04 Max=5.24D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.59D-04 Max=9.56D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.27D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=3.89D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=4.54D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.65D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=2.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 46.16 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) Virtual (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 -- -1.03541 -0.98435 -0.94245 -0.80280 -0.75397 Alpha occ. eigenvalues -- -0.68365 -0.61460 -0.58620 -0.54440 -0.53806 Alpha occ. eigenvalues -- -0.52853 -0.47247 -0.44059 -0.43495 -0.41209 Alpha occ. eigenvalues -- -0.38981 -0.35971 Alpha virt. eigenvalues -- 0.01938 0.04445 0.06236 0.15944 0.19576 Alpha virt. eigenvalues -- 0.20340 0.21052 0.21331 0.21392 0.21730 Alpha virt. eigenvalues -- 0.23213 0.23331 0.23404 0.23569 0.24076 Alpha virt. eigenvalues -- 0.24157 0.24408 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03541 -0.98435 -0.94245 -0.80280 -0.75397 1 1 C 1S 0.05975 0.59764 -0.00527 -0.04598 -0.44164 2 1PX 0.01332 0.07650 0.00079 0.01446 0.13611 3 1PY 0.01618 0.15948 -0.00771 0.00027 0.28619 4 1PZ 0.00465 0.04470 -0.00108 -0.00003 0.07925 5 2 H 1S 0.02614 0.22886 0.00315 -0.01489 -0.31263 6 3 H 1S 0.02066 0.22948 -0.00196 -0.02883 -0.31267 7 4 C 1S 0.07005 0.59471 -0.01854 0.00393 0.44654 8 1PX 0.00315 -0.07825 -0.00149 0.02906 0.13233 9 1PY -0.01484 -0.16119 -0.00383 0.01996 0.28268 10 1PZ -0.00505 -0.04357 0.00150 0.00437 0.07957 11 5 H 1S 0.02566 0.22808 -0.00917 0.00383 0.31586 12 6 H 1S 0.04465 0.22428 -0.01696 0.02907 0.30849 13 7 C 1S 0.50742 -0.06993 -0.31764 -0.28659 -0.00215 14 1PX -0.03510 -0.00238 0.02409 -0.10671 -0.00215 15 1PY -0.03966 0.00569 -0.23993 0.26178 -0.02561 16 1PZ 0.09730 -0.01041 -0.06793 0.16280 -0.01185 17 8 H 1S 0.18118 -0.02680 -0.13522 -0.19999 0.00208 18 9 C 1S 0.50169 -0.06199 0.33054 -0.27938 0.01973 19 1PX -0.07973 0.00010 -0.10888 -0.19022 0.00950 20 1PY 0.06977 -0.01326 -0.20603 -0.19665 0.00739 21 1PZ 0.03456 0.00050 0.08487 0.18224 -0.01042 22 10 H 1S 0.17861 -0.02535 0.14030 -0.19556 0.01351 23 11 C 1S 0.36249 -0.01930 0.47961 0.37321 -0.02363 24 1PX 0.09714 -0.02417 0.08975 -0.11081 0.00952 25 1PY 0.09840 -0.00790 0.01391 -0.08422 0.01133 26 1PZ -0.07011 0.01109 -0.05723 0.09133 -0.00736 27 12 H 1S 0.14491 0.01439 0.17340 0.22462 -0.01190 28 13 C 1S 0.36934 -0.04242 -0.47498 0.37167 -0.03307 29 1PX 0.03149 -0.01216 -0.03556 -0.05624 -0.01437 30 1PY -0.12943 0.01702 0.04004 0.12531 -0.00443 31 1PZ -0.08335 0.01274 0.08805 0.10348 0.00220 32 14 H 1S 0.14596 -0.01240 -0.17343 0.22704 -0.00922 33 15 H 1S 0.12324 -0.01273 -0.21037 0.22922 -0.01708 34 16 H 1S 0.12010 -0.00488 0.21118 0.22875 -0.01868 6 7 8 9 10 O O O O O Eigenvalues -- -0.68365 -0.61460 -0.58620 -0.54440 -0.53806 1 1 C 1S 0.01674 -0.00135 -0.00052 0.00645 -0.00080 2 1PX -0.02335 0.05236 0.45777 0.07821 -0.07367 3 1PY 0.00700 -0.03274 -0.13668 0.05903 -0.07921 4 1PZ 0.00478 -0.03182 -0.27581 -0.02644 -0.00028 5 2 H 1S -0.00722 0.04203 0.29818 0.00323 0.01774 6 3 H 1S 0.02055 -0.03106 -0.30330 -0.06391 0.06346 7 4 C 1S 0.00106 -0.01217 0.00202 0.01082 -0.00876 8 1PX -0.02359 0.06799 0.45059 0.01030 0.02038 9 1PY 0.00112 -0.01712 -0.14465 -0.07357 0.08737 10 1PZ 0.00243 -0.02912 -0.27639 -0.06274 0.03995 11 5 H 1S 0.00828 -0.04341 -0.29931 -0.05872 0.04831 12 6 H 1S -0.01390 0.04275 0.29596 0.00293 0.02715 13 7 C 1S -0.30758 0.00083 -0.02027 0.00535 -0.05191 14 1PX -0.00465 -0.14611 0.01992 -0.15085 -0.04951 15 1PY -0.13233 -0.24780 -0.01370 0.35130 -0.06083 16 1PZ 0.19932 0.32691 -0.08289 0.20534 -0.32956 17 8 H 1S -0.27755 -0.26396 0.04523 -0.11455 0.17176 18 9 C 1S 0.31060 0.00263 0.01623 0.01141 0.05318 19 1PX 0.16759 -0.24163 0.06080 -0.22930 -0.35601 20 1PY -0.16715 0.33648 -0.02860 -0.26225 -0.00034 21 1PZ -0.00207 0.12092 -0.05796 0.24695 0.02404 22 10 H 1S 0.27867 -0.26008 0.06503 -0.10248 -0.18325 23 11 C 1S -0.22887 -0.04328 -0.02306 -0.02274 0.01036 24 1PX 0.29739 -0.11762 -0.02995 0.40064 0.00967 25 1PY 0.07785 0.36457 -0.01749 0.08763 0.43362 26 1PZ -0.14960 0.01431 -0.00356 -0.19587 -0.19459 27 12 H 1S -0.26407 0.14743 0.01920 -0.26389 0.07846 28 13 C 1S 0.22661 -0.04085 0.00089 -0.01739 -0.01327 29 1PX -0.07933 -0.06977 -0.02827 0.10680 -0.09910 30 1PY 0.16495 -0.32423 0.09130 -0.20360 0.44546 31 1PZ 0.29049 0.19784 0.00932 -0.39753 -0.08725 32 14 H 1S 0.26466 0.14874 0.00349 -0.26855 -0.09519 33 15 H 1S 0.17305 -0.25126 0.06029 -0.09262 0.31476 34 16 H 1S -0.17467 -0.25105 -0.00133 -0.09735 -0.32257 11 12 13 14 15 O O O O O Eigenvalues -- -0.52853 -0.47247 -0.44059 -0.43495 -0.41209 1 1 C 1S 0.00160 0.00749 -0.00175 0.00363 0.00067 2 1PX 0.23752 -0.01133 -0.40654 -0.06037 -0.06119 3 1PY 0.52748 0.01528 0.12652 0.02695 0.01535 4 1PZ 0.15791 -0.02171 0.25916 -0.01350 -0.01588 5 2 H 1S -0.25222 -0.00377 -0.34572 -0.03431 -0.03109 6 3 H 1S -0.23258 0.00434 0.34340 0.03967 0.04289 7 4 C 1S -0.00230 0.00190 -0.00037 0.00693 0.01542 8 1PX -0.26197 0.01072 0.40943 0.04839 0.06972 9 1PY -0.52453 -0.00188 -0.13185 0.00615 0.01724 10 1PZ -0.13535 -0.03986 -0.24061 -0.07571 -0.07573 11 5 H 1S -0.23905 -0.02098 -0.34268 -0.04600 -0.04350 12 6 H 1S -0.24877 0.01902 0.34101 0.05397 0.05860 13 7 C 1S -0.00537 0.08033 -0.01465 0.05063 0.02499 14 1PX 0.02768 -0.06890 -0.07169 -0.08444 0.50673 15 1PY -0.05662 -0.06749 0.04860 -0.37466 0.01243 16 1PZ -0.06371 -0.31330 -0.02533 0.21155 0.00141 17 8 H 1S 0.03663 0.25823 0.00514 -0.23294 0.14107 18 9 C 1S 0.00604 -0.08222 -0.00164 0.04927 -0.02477 19 1PX -0.03741 -0.32315 0.03773 -0.12582 0.08698 20 1PY 0.04530 -0.02856 -0.06752 0.41400 0.11591 21 1PZ -0.01330 -0.00751 -0.04565 -0.00638 0.49017 22 10 H 1S -0.03034 -0.24948 0.06541 -0.22771 -0.14425 23 11 C 1S 0.01301 0.01292 -0.00805 -0.01055 0.04505 24 1PX -0.04683 0.29204 -0.04897 0.12671 0.29097 25 1PY 0.06583 -0.24961 0.02819 -0.33574 0.12770 26 1PZ 0.00017 -0.21104 -0.00807 0.01767 0.32205 27 12 H 1S 0.04725 -0.30959 0.04229 -0.21785 -0.04693 28 13 C 1S 0.00870 -0.01460 -0.00274 -0.00886 -0.04766 29 1PX -0.00381 -0.20666 -0.07608 0.00067 0.38459 30 1PY 0.10054 -0.14609 -0.05268 0.28485 0.10866 31 1PZ 0.04466 0.36241 -0.02620 -0.19986 0.20744 32 14 H 1S 0.02074 0.31224 0.00706 -0.21400 0.04182 33 15 H 1S 0.06689 -0.17892 -0.03699 0.26472 0.02035 34 16 H 1S -0.03962 0.16859 -0.03079 0.27417 -0.01613 16 17 18 19 20 O O V V V Eigenvalues -- -0.38981 -0.35971 0.01938 0.04445 0.06236 1 1 C 1S 0.00099 -0.00438 0.00102 -0.00141 0.00327 2 1PX 0.26623 -0.01885 0.00314 -0.26750 0.00615 3 1PY -0.29190 -0.00167 -0.00571 0.28982 -0.00618 4 1PZ 0.58319 0.01417 0.00276 -0.58549 0.00794 5 2 H 1S 0.00005 -0.01370 -0.00191 0.00109 -0.00111 6 3 H 1S 0.00050 0.01895 0.00173 0.00068 -0.00271 7 4 C 1S 0.00156 0.01305 0.00767 0.00101 -0.00418 8 1PX 0.27075 0.04310 0.01010 0.26741 -0.01006 9 1PY -0.28725 0.00329 0.00413 -0.29159 0.00307 10 1PZ 0.58056 -0.01460 -0.00612 0.58719 -0.00718 11 5 H 1S -0.00181 -0.01545 -0.00059 -0.00075 0.00023 12 6 H 1S 0.00300 0.02179 -0.00488 -0.00042 0.00382 13 7 C 1S 0.00741 -0.00558 -0.00847 -0.00002 -0.00857 14 1PX 0.02106 0.39187 -0.44522 0.00650 0.51660 15 1PY -0.01822 0.03216 -0.03808 0.00010 0.03080 16 1PZ 0.00565 0.18211 -0.13658 0.00189 0.14466 17 8 H 1S 0.00134 -0.06335 -0.04750 -0.00158 -0.06151 18 9 C 1S 0.00109 -0.00551 0.00945 -0.00040 -0.00599 19 1PX -0.01102 -0.25123 -0.20354 -0.00500 -0.24076 20 1PY 0.02404 -0.06800 -0.08924 -0.00212 -0.09962 21 1PZ 0.03585 -0.35821 -0.38484 -0.01057 -0.48684 22 10 H 1S -0.03028 -0.06254 0.04942 -0.00115 -0.06073 23 11 C 1S -0.01184 0.02228 -0.02556 -0.00113 0.03310 24 1PX 0.06016 -0.21998 0.21140 0.00745 0.23707 25 1PY -0.03162 -0.08291 0.08528 0.00056 0.10809 26 1PZ 0.00628 -0.49770 0.47995 0.00736 0.37306 27 12 H 1S -0.03409 -0.01004 -0.00152 0.00193 0.00212 28 13 C 1S -0.00509 0.02251 0.02290 -0.00090 0.03573 29 1PX 0.01618 0.53110 0.52717 -0.00126 -0.40062 30 1PY 0.01614 0.00597 0.01540 -0.00035 -0.06392 31 1PZ 0.00382 0.13288 0.13142 -0.00326 -0.15535 32 14 H 1S -0.00498 -0.00926 0.00256 0.00048 0.00204 33 15 H 1S 0.01030 -0.01004 -0.00627 0.00034 -0.01202 34 16 H 1S 0.02261 -0.00956 0.00808 0.00062 -0.00997 21 22 23 24 25 V V V V V Eigenvalues -- 0.15944 0.19576 0.20340 0.21052 0.21331 1 1 C 1S 0.00158 0.00580 -0.00400 0.01446 0.05700 2 1PX 0.00117 0.00592 0.35645 -0.00184 0.26824 3 1PY -0.00121 -0.00504 -0.12206 0.01361 0.51802 4 1PZ 0.00005 -0.00307 -0.22343 0.01136 0.13442 5 2 H 1S -0.00099 -0.00843 -0.40481 0.01273 0.25194 6 3 H 1S -0.00020 0.00180 0.39548 -0.01199 0.28598 7 4 C 1S 0.00268 0.00800 -0.00955 0.01060 -0.06757 8 1PX 0.00344 0.01134 0.33927 0.00757 0.25236 9 1PY 0.00035 0.00116 -0.12947 0.02735 0.51466 10 1PZ 0.00049 0.00098 -0.21821 0.01507 0.14020 11 5 H 1S -0.00088 -0.00068 0.40696 -0.03109 -0.25166 12 6 H 1S -0.00269 -0.01094 -0.37490 -0.00827 -0.26708 13 7 C 1S -0.27113 -0.04117 0.01446 0.26752 -0.01835 14 1PX 0.00002 -0.07034 0.00233 0.11773 -0.00090 15 1PY 0.57193 0.09654 -0.00264 -0.06843 -0.00232 16 1PZ -0.14294 0.40838 -0.01355 -0.24571 -0.00001 17 8 H 1S -0.06000 0.41506 -0.02099 -0.43039 0.01634 18 9 C 1S 0.27262 -0.03242 -0.00330 -0.24876 0.03905 19 1PX -0.02655 -0.37229 0.00180 -0.28033 -0.00100 20 1PY 0.57865 0.02130 -0.00362 0.00099 -0.01330 21 1PZ -0.11048 0.11745 0.00291 0.17863 0.00325 22 10 H 1S 0.05852 0.38297 0.00124 0.45785 -0.03260 23 11 C 1S -0.00406 -0.08393 0.01578 0.06946 -0.00858 24 1PX -0.00380 -0.24593 -0.01202 -0.18752 -0.01918 25 1PY 0.13267 0.02696 -0.00020 0.09893 -0.02311 26 1PZ -0.03140 0.15398 0.00159 0.06041 0.01653 27 12 H 1S -0.09293 -0.23165 -0.01463 -0.29305 -0.00014 28 13 C 1S 0.00408 -0.08291 0.00859 -0.09457 0.02048 29 1PX -0.00337 -0.12162 -0.01164 0.03222 -0.00614 30 1PY 0.13729 0.06022 0.00677 0.08322 -0.00158 31 1PZ -0.03176 0.29548 -0.00787 -0.18670 -0.00846 32 14 H 1S 0.09576 -0.26519 0.00690 0.28972 -0.00499 33 15 H 1S -0.21824 0.08947 -0.01027 -0.05138 -0.01308 34 16 H 1S 0.21420 0.08589 -0.01121 0.04036 -0.01776 26 27 28 29 30 V V V V V Eigenvalues -- 0.21392 0.21730 0.23213 0.23331 0.23404 1 1 C 1S -0.00257 0.00933 0.02654 0.07584 0.51529 2 1PX 0.01164 0.02008 0.01817 0.02942 0.04800 3 1PY 0.02803 0.01973 0.02888 0.05969 0.17187 4 1PZ 0.00715 0.00215 0.00452 0.01446 0.06059 5 2 H 1S 0.01655 0.00007 -0.00980 -0.02759 -0.24479 6 3 H 1S 0.01660 0.01535 0.00051 -0.02088 -0.29442 7 4 C 1S -0.00819 -0.00756 -0.06571 -0.14303 -0.51154 8 1PX 0.00805 0.01298 -0.00152 0.00830 0.10540 9 1PY 0.02250 0.02192 0.00478 0.01374 0.15744 10 1PZ 0.00469 0.00705 0.00058 0.00012 0.03020 11 5 H 1S -0.00824 -0.00584 0.04031 0.09183 0.28705 12 6 H 1S -0.00837 -0.01004 0.04018 0.08203 0.24332 13 7 C 1S 0.42446 -0.19919 0.10240 0.18865 -0.09120 14 1PX -0.10448 0.02464 0.03201 -0.02697 -0.00893 15 1PY 0.21516 -0.15787 0.29472 0.04725 -0.04900 16 1PZ 0.19663 -0.11104 -0.13799 0.11333 0.04909 17 8 H 1S -0.16239 0.06673 -0.23552 -0.03858 0.10286 18 9 C 1S -0.32680 -0.32576 0.18619 0.15633 -0.09071 19 1PX 0.19062 0.16603 -0.11101 0.02096 -0.03248 20 1PY 0.08080 0.17424 0.07885 -0.28274 0.08939 21 1PZ -0.15332 -0.10870 0.03671 0.03261 -0.00561 22 10 H 1S 0.09273 0.14855 -0.00397 -0.21991 0.11185 23 11 C 1S 0.17272 0.12247 -0.06337 -0.42823 0.05680 24 1PX 0.33511 0.15862 -0.00558 -0.10413 0.09455 25 1PY 0.10375 0.43133 -0.24966 0.31610 -0.08637 26 1PZ -0.18274 -0.18618 0.05914 -0.00953 -0.03091 27 12 H 1S 0.15792 -0.11526 0.12649 0.08466 0.07150 28 13 C 1S -0.19909 0.05201 -0.36414 -0.24813 0.00745 29 1PX -0.11902 0.03692 -0.04137 -0.00289 0.03768 30 1PY 0.33280 -0.42101 -0.34822 0.10694 0.02068 31 1PZ 0.34115 0.01548 0.20854 -0.02097 -0.09689 32 14 H 1S -0.12513 -0.14213 -0.00191 0.20233 0.08051 33 15 H 1S -0.07100 0.35581 0.58763 0.07180 -0.04922 34 16 H 1S -0.02513 0.33994 -0.18091 0.56962 -0.11302 31 32 33 34 V V V V Eigenvalues -- 0.23569 0.24076 0.24157 0.24408 1 1 C 1S -0.24472 -0.22899 -0.07670 0.21872 2 1PX 0.05515 -0.17365 0.35591 -0.12589 3 1PY 0.03152 0.23586 0.00089 -0.15124 4 1PZ -0.01243 0.19496 -0.16403 -0.02360 5 2 H 1S 0.14464 0.44091 -0.17884 -0.19099 6 3 H 1S 0.21588 0.00674 0.36413 -0.25649 7 4 C 1S 0.01742 -0.22717 -0.17871 0.25593 8 1PX -0.08833 0.16908 -0.36286 0.13368 9 1PY -0.10160 -0.23593 0.02109 0.15485 10 1PZ -0.01939 -0.19555 0.17431 0.00758 11 5 H 1S 0.01477 0.43948 -0.12735 -0.19702 12 6 H 1S 0.05435 0.00752 0.44396 -0.30942 13 7 C 1S -0.15632 0.01622 0.01926 -0.01059 14 1PX -0.03342 0.06367 0.06470 0.06776 15 1PY -0.06285 -0.02955 -0.02813 -0.03968 16 1PZ 0.18801 -0.15604 -0.15521 -0.13299 17 8 H 1S 0.25001 -0.12797 -0.13074 -0.09140 18 9 C 1S -0.16484 0.00200 0.00702 -0.02837 19 1PX -0.14800 -0.10778 -0.10523 -0.20621 20 1PY 0.14110 0.00520 0.00023 0.03501 21 1PZ 0.02178 0.07493 0.07601 0.11717 22 10 H 1S 0.25570 0.08611 0.07933 0.18238 23 11 C 1S -0.15398 -0.14861 -0.15218 -0.34843 24 1PX 0.27639 0.03597 0.03251 0.17329 25 1PY -0.13797 -0.03232 -0.03457 -0.09013 26 1PZ -0.10559 -0.01203 -0.01322 -0.07620 27 12 H 1S 0.37943 0.13603 0.13979 0.42755 28 13 C 1S -0.22105 0.22840 0.22740 0.18121 29 1PX 0.08281 -0.03279 -0.02187 -0.02820 30 1PY 0.02344 -0.02543 -0.01631 -0.03522 31 1PZ -0.29360 0.11285 0.11894 0.05247 32 14 H 1S 0.40478 -0.25824 -0.26333 -0.17655 33 15 H 1S 0.05817 -0.10193 -0.11178 -0.07145 34 16 H 1S -0.01632 0.06830 0.07016 0.15079 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX -0.02663 1.09918 3 1PY -0.05770 -0.01839 1.03573 4 1PZ -0.01563 -0.05329 0.02402 1.03883 5 2 H 1S 0.55368 0.39567 -0.54842 -0.45336 0.85515 6 3 H 1S 0.55408 -0.75182 -0.19270 0.24702 -0.00554 7 4 C 1S 0.32482 0.21478 0.44819 0.12424 -0.00403 8 1PX -0.21555 0.11491 -0.40493 0.20287 -0.00355 9 1PY -0.44854 -0.40404 -0.29011 -0.45458 0.01715 10 1PZ -0.12337 0.20340 -0.45496 0.68174 0.00894 11 5 H 1S -0.00383 0.00243 -0.01755 -0.01041 0.09111 12 6 H 1S -0.00388 -0.01594 -0.01071 0.00127 -0.02597 13 7 C 1S 0.00022 0.00034 -0.00006 0.00031 0.00037 14 1PX -0.00124 -0.00045 -0.00310 0.00177 -0.00164 15 1PY -0.00035 -0.00045 0.00016 -0.00027 -0.00023 16 1PZ -0.00040 -0.00006 -0.00097 0.00074 -0.00032 17 8 H 1S 0.00023 0.00013 -0.00017 -0.00033 0.00012 18 9 C 1S 0.00025 0.00021 -0.00010 -0.00003 0.00032 19 1PX 0.00095 0.00094 -0.00129 -0.00078 -0.00034 20 1PY 0.00011 -0.00003 -0.00023 -0.00047 -0.00025 21 1PZ 0.00291 0.00270 -0.00350 -0.00156 -0.00016 22 10 H 1S -0.00087 -0.00118 0.00135 -0.00110 0.00000 23 11 C 1S -0.00606 -0.00716 0.00620 -0.00362 -0.00085 24 1PX 0.00677 0.00641 -0.00625 0.00414 -0.00266 25 1PY -0.00325 -0.00436 0.00406 -0.00369 -0.00136 26 1PZ -0.00188 -0.00438 0.00416 -0.00308 -0.00452 27 12 H 1S 0.00350 0.01144 -0.00443 0.00939 0.01214 28 13 C 1S 0.00045 -0.00043 0.00166 -0.00098 0.00032 29 1PX -0.00037 0.00138 -0.00004 0.00072 -0.00031 30 1PY 0.00033 0.00067 -0.00036 0.00052 -0.00004 31 1PZ 0.00041 -0.00011 0.00126 -0.00155 -0.00006 32 14 H 1S 0.00014 -0.00033 0.00057 -0.00043 0.00016 33 15 H 1S 0.00017 0.00024 -0.00025 0.00050 0.00008 34 16 H 1S 0.00044 0.00093 -0.00086 0.00104 0.00125 6 7 8 9 10 6 3 H 1S 0.85798 7 4 C 1S -0.00327 1.11832 8 1PX 0.01743 0.03156 1.10393 9 1PY 0.01207 0.05798 -0.01502 1.03232 10 1PZ -0.00268 0.01474 -0.05646 0.02494 1.03516 11 5 H 1S -0.02604 0.55396 -0.39559 0.54978 0.45257 12 6 H 1S 0.09081 0.55319 0.74981 0.19135 -0.24753 13 7 C 1S -0.00059 -0.00252 -0.00334 -0.00106 0.00144 14 1PX 0.00360 0.01424 0.01946 0.00596 -0.00665 15 1PY 0.00015 -0.00040 -0.00063 0.00032 -0.00011 16 1PZ 0.00096 0.00367 0.00527 0.00152 -0.00169 17 8 H 1S -0.00010 -0.00038 0.00020 -0.00025 0.00014 18 9 C 1S -0.00027 -0.00086 -0.00126 -0.00043 0.00066 19 1PX -0.00019 0.00100 0.00195 0.00018 0.00008 20 1PY -0.00007 -0.00029 -0.00014 0.00023 -0.00027 21 1PZ -0.00085 0.00202 0.00379 -0.00008 0.00070 22 10 H 1S 0.00005 -0.00181 -0.00244 0.00014 -0.00034 23 11 C 1S 0.00138 -0.00654 -0.00897 0.00292 -0.00350 24 1PX -0.00186 0.00757 0.00899 -0.00220 0.00328 25 1PY 0.00086 -0.00540 -0.00617 0.00054 -0.00102 26 1PZ -0.00006 -0.00547 -0.00892 0.00064 -0.00034 27 12 H 1S 0.00109 0.00470 0.01190 -0.01102 0.00912 28 13 C 1S -0.00124 -0.00750 -0.00855 -0.00265 0.00276 29 1PX 0.00101 0.00852 0.00558 0.00256 -0.00511 30 1PY -0.00010 0.00057 -0.00008 0.00038 -0.00056 31 1PZ -0.00018 0.00005 -0.00031 -0.00044 -0.00009 32 14 H 1S -0.00037 -0.00236 -0.00116 -0.00097 0.00304 33 15 H 1S -0.00022 -0.00123 -0.00088 -0.00004 0.00049 34 16 H 1S -0.00011 0.00156 0.00186 0.00032 -0.00060 11 12 13 14 15 11 5 H 1S 0.85826 12 6 H 1S -0.00514 0.84864 13 7 C 1S 0.00030 0.00450 1.10623 14 1PX -0.00160 -0.01451 0.01936 0.97749 15 1PY 0.00023 0.00077 0.00345 0.00807 0.97316 16 1PZ -0.00044 -0.00140 -0.06157 -0.02281 -0.01747 17 8 H 1S -0.00012 0.00273 0.56269 0.22106 0.18248 18 9 C 1S 0.00020 0.00079 0.26137 0.00302 -0.45647 19 1PX -0.00022 -0.00093 -0.03259 0.16590 0.04664 20 1PY 0.00003 0.00111 0.46373 0.01982 -0.63653 21 1PZ -0.00041 0.00000 -0.09070 0.07376 0.15598 22 10 H 1S 0.00035 0.00057 -0.02055 0.02637 0.02639 23 11 C 1S 0.00154 -0.00242 -0.00467 0.00238 0.00979 24 1PX -0.00227 0.00060 0.00936 -0.00239 0.00824 25 1PY 0.00156 0.00148 -0.01911 -0.01179 0.02832 26 1PZ 0.00118 -0.00263 0.01150 0.02193 -0.00980 27 12 H 1S 0.00090 0.01716 -0.01915 0.00135 0.02823 28 13 C 1S 0.00042 0.00884 0.32534 -0.13785 0.35188 29 1PX -0.00059 -0.02828 0.13248 0.85153 0.19272 30 1PY -0.00001 -0.00367 -0.37367 0.19900 -0.23337 31 1PZ 0.00002 -0.00780 -0.32835 0.36095 -0.31851 32 14 H 1S 0.00114 0.00929 0.00444 0.00586 -0.01295 33 15 H 1S 0.00025 0.00643 -0.01409 0.00557 -0.00028 34 16 H 1S -0.00066 0.00022 0.05271 -0.00093 -0.07721 16 17 18 19 20 16 1PZ 1.05178 17 8 H 1S -0.74991 0.85888 18 9 C 1S 0.12467 -0.02040 1.10562 19 1PX 0.03706 -0.00734 0.05498 1.03571 20 1PY 0.19481 -0.03070 -0.02207 -0.03332 0.98886 21 1PZ 0.10551 -0.01821 -0.02553 -0.02159 0.01802 22 10 H 1S -0.00181 -0.00173 0.56271 0.65283 -0.38541 23 11 C 1S -0.00973 0.03220 0.32565 -0.37060 -0.23340 24 1PX -0.02387 0.06041 0.36762 -0.09144 -0.17521 25 1PY -0.01345 0.03673 0.25743 -0.18002 -0.00666 26 1PZ -0.01827 0.04276 -0.25300 0.59693 0.31062 27 12 H 1S -0.00491 0.00629 0.00419 0.01339 0.00935 28 13 C 1S 0.33660 -0.00807 -0.00461 0.00705 -0.01215 29 1PX 0.35869 -0.00292 -0.00884 -0.02325 0.00652 30 1PY -0.32409 0.00736 0.01883 -0.00978 0.02915 31 1PZ -0.12393 0.02516 -0.01170 -0.01790 0.00675 32 14 H 1S -0.01151 0.08882 -0.01902 -0.00080 -0.02832 33 15 H 1S -0.00894 -0.02231 0.05248 -0.00667 0.07884 34 16 H 1S 0.02248 -0.01119 -0.01437 0.00860 -0.00298 21 22 23 24 25 21 1PZ 0.98697 22 10 H 1S -0.26373 0.85839 23 11 C 1S 0.25307 -0.00730 1.12046 24 1PX 0.60034 -0.02496 -0.04887 1.07366 25 1PY 0.31825 -0.00011 -0.02935 -0.05175 1.11296 26 1PZ 0.59370 0.00773 0.03565 -0.00853 0.01051 27 12 H 1S -0.00941 0.08869 0.55318 -0.66585 0.38380 28 13 C 1S -0.00199 0.03232 -0.01004 -0.01387 -0.01366 29 1PX 0.01849 -0.05896 0.03833 -0.05354 -0.00786 30 1PY -0.02109 -0.03697 0.00786 0.01290 0.00856 31 1PZ -0.00136 -0.04511 0.00610 0.00369 0.00067 32 14 H 1S 0.00495 0.00631 0.00237 0.00584 0.00905 33 15 H 1S -0.01359 -0.01129 0.00370 0.00341 0.00247 34 16 H 1S -0.00503 -0.02245 0.55656 0.05364 -0.79555 26 27 28 29 30 26 1PZ 1.02384 27 12 H 1S 0.25893 0.84058 28 13 C 1S -0.03426 0.00212 1.11946 29 1PX -0.18427 -0.00715 -0.02071 1.03541 30 1PY 0.02087 -0.00862 0.04603 0.01520 1.08479 31 1PZ -0.02907 -0.00315 0.04218 -0.01095 -0.05285 32 14 H 1S 0.00464 0.01409 0.55331 -0.21329 -0.17996 33 15 H 1S 0.01174 -0.00289 0.55681 0.00452 0.78266 34 16 H 1S 0.14813 0.00002 0.00366 -0.01273 -0.00033 31 32 33 34 31 1PZ 1.09901 32 14 H 1S 0.76276 0.84431 33 15 H 1S -0.21133 -0.00023 0.85071 34 16 H 1S -0.00123 -0.00285 0.00871 0.85151 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX 0.00000 1.09918 3 1PY 0.00000 0.00000 1.03573 4 1PZ 0.00000 0.00000 0.00000 1.03883 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85515 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85798 7 4 C 1S 0.00000 1.11832 8 1PX 0.00000 0.00000 1.10393 9 1PY 0.00000 0.00000 0.00000 1.03232 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03516 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85826 12 6 H 1S 0.00000 0.84864 13 7 C 1S 0.00000 0.00000 1.10623 14 1PX 0.00000 0.00000 0.00000 0.97749 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97316 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05178 17 8 H 1S 0.00000 0.85888 18 9 C 1S 0.00000 0.00000 1.10562 19 1PX 0.00000 0.00000 0.00000 1.03571 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98886 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.98697 22 10 H 1S 0.00000 0.85839 23 11 C 1S 0.00000 0.00000 1.12046 24 1PX 0.00000 0.00000 0.00000 1.07366 25 1PY 0.00000 0.00000 0.00000 0.00000 1.11296 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.02384 27 12 H 1S 0.00000 0.84058 28 13 C 1S 0.00000 0.00000 1.11946 29 1PX 0.00000 0.00000 0.00000 1.03541 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08479 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.09901 32 14 H 1S 0.00000 0.84431 33 15 H 1S 0.00000 0.00000 0.85071 34 16 H 1S 0.00000 0.00000 0.00000 0.85151 Gross orbital populations: 1 1 1 C 1S 1.11671 2 1PX 1.09918 3 1PY 1.03573 4 1PZ 1.03883 5 2 H 1S 0.85515 6 3 H 1S 0.85798 7 4 C 1S 1.11832 8 1PX 1.10393 9 1PY 1.03232 10 1PZ 1.03516 11 5 H 1S 0.85826 12 6 H 1S 0.84864 13 7 C 1S 1.10623 14 1PX 0.97749 15 1PY 0.97316 16 1PZ 1.05178 17 8 H 1S 0.85888 18 9 C 1S 1.10562 19 1PX 1.03571 20 1PY 0.98886 21 1PZ 0.98697 22 10 H 1S 0.85839 23 11 C 1S 1.12046 24 1PX 1.07366 25 1PY 1.11296 26 1PZ 1.02384 27 12 H 1S 0.84058 28 13 C 1S 1.11946 29 1PX 1.03541 30 1PY 1.08479 31 1PZ 1.09901 32 14 H 1S 0.84431 33 15 H 1S 0.85071 34 16 H 1S 0.85151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290453 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855148 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858260 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.108658 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858877 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.117148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858386 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840585 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.338676 0.000000 0.000000 0.000000 14 H 0.000000 0.844315 0.000000 0.000000 15 H 0.000000 0.000000 0.850713 0.000000 16 H 0.000000 0.000000 0.000000 0.851509 Mulliken charges: 1 1 C -0.290453 2 H 0.144852 3 H 0.142021 4 C -0.289730 5 H 0.141740 6 H 0.151356 7 C -0.108658 8 H 0.141123 9 C -0.117148 10 H 0.141614 11 C -0.330920 12 H 0.159415 13 C -0.338676 14 H 0.155685 15 H 0.149287 16 H 0.148491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003580 4 C 0.003367 7 C 0.032465 9 C 0.024466 11 C -0.023014 13 C -0.033704 APT charges: 1 1 C -0.339023 2 H 0.166335 3 H 0.168949 4 C -0.331560 5 H 0.163976 6 H 0.171654 7 C -0.078228 8 H 0.149951 9 C -0.098147 10 H 0.150761 11 C -0.416657 12 H 0.173516 13 C -0.442729 14 H 0.172929 15 H 0.197385 16 H 0.190881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003739 4 C 0.004071 7 C 0.071724 9 C 0.052614 11 C -0.052260 13 C -0.072414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1178 Y= -0.0383 Z= -0.1115 Tot= 0.1666 N-N= 1.307071890145D+02 E-N=-2.194775581136D+02 KE=-2.074752882477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035414 -1.029517 2 O -0.984354 -0.984909 3 O -0.942449 -0.934961 4 O -0.802798 -0.803722 5 O -0.753970 -0.771875 6 O -0.683655 -0.688829 7 O -0.614600 -0.592403 8 O -0.586200 -0.574738 9 O -0.544399 -0.490345 10 O -0.538058 -0.512867 11 O -0.528534 -0.483984 12 O -0.472471 -0.476563 13 O -0.440586 -0.464300 14 O -0.434950 -0.438049 15 O -0.412094 -0.397517 16 O -0.389814 -0.373567 17 O -0.359713 -0.355618 18 V 0.019380 -0.256149 19 V 0.044449 -0.237697 20 V 0.062362 -0.228818 21 V 0.159442 -0.178793 22 V 0.195758 -0.204074 23 V 0.203399 -0.231080 24 V 0.210517 -0.231622 25 V 0.213310 -0.154195 26 V 0.213918 -0.157767 27 V 0.217304 -0.175759 28 V 0.232130 -0.199727 29 V 0.233308 -0.213373 30 V 0.234035 -0.215247 31 V 0.235694 -0.209923 32 V 0.240764 -0.204003 33 V 0.241573 -0.198927 34 V 0.244082 -0.214577 Total kinetic energy from orbitals=-2.074752882477D+01 Exact polarizability: 37.888 11.789 68.765 -13.427 7.607 31.819 Approx polarizability: 26.548 7.948 46.813 -11.011 6.410 24.068 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 --- -2.4359 -0.9270 -0.5492 0.0637 0.5052 0.6597 Low frequencies --- 12.3226 19.4528 41.7839 Diagonal vibrational polarizability: 8.5130846 4.5964861 7.7095251 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 -- 12.3169 19.4392 41.7836 Red. masses -- 2.1261 2.0304 2.3768 Frc consts -- 0.0002 0.0005 0.0024 IR Inten -- 0.0079 0.0283 0.0304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 0.07 -0.05 -0.04 0.15 0.24 -0.05 0.11 2 1 -0.36 0.04 -0.10 -0.10 -0.30 0.43 0.38 0.04 0.11 3 1 -0.09 0.09 0.31 -0.10 0.18 0.20 0.35 -0.29 0.24 4 6 0.00 0.00 -0.02 0.06 0.00 -0.20 -0.04 0.13 -0.05 5 1 0.20 0.00 0.15 0.12 0.26 -0.48 -0.18 0.04 -0.05 6 1 -0.06 -0.05 -0.26 0.11 -0.21 -0.24 -0.15 0.37 -0.17 7 6 0.13 -0.01 0.04 -0.02 0.04 0.03 0.04 -0.02 0.03 8 1 0.34 -0.02 0.10 -0.04 0.10 0.04 0.23 0.01 0.09 9 6 0.13 0.00 0.08 -0.03 0.02 -0.06 -0.03 -0.02 0.00 10 1 0.23 0.04 0.28 -0.08 0.02 -0.18 -0.02 -0.04 0.04 11 6 0.03 -0.03 -0.11 0.01 0.00 -0.02 -0.08 -0.01 -0.07 12 1 -0.07 -0.07 -0.31 0.05 0.00 0.09 -0.09 0.01 -0.11 13 6 -0.11 0.00 -0.05 0.02 -0.01 0.10 -0.13 -0.03 -0.02 14 1 -0.32 0.00 -0.11 0.05 -0.07 0.10 -0.32 -0.05 -0.07 15 1 -0.11 -0.01 -0.08 0.03 0.00 0.17 -0.08 -0.03 0.01 16 1 0.03 -0.02 -0.08 0.00 -0.02 -0.09 -0.13 -0.01 -0.09 4 5 6 A A A Frequencies -- 46.1308 51.4773 90.1873 Red. masses -- 1.8943 3.1523 1.8532 Frc consts -- 0.0024 0.0049 0.0089 IR Inten -- 0.0405 0.0526 0.1223 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.06 0.12 -0.02 -0.03 0.04 -0.04 2 1 -0.21 0.09 -0.37 0.00 0.12 -0.07 -0.05 0.04 -0.06 3 1 0.17 -0.07 0.34 0.07 0.16 0.03 -0.05 0.07 -0.07 4 6 0.20 -0.10 -0.01 0.13 0.09 -0.03 0.02 0.00 0.02 5 1 0.46 -0.21 0.35 0.20 0.10 0.02 0.05 0.00 0.04 6 1 0.08 -0.05 -0.36 0.13 0.05 -0.08 0.04 -0.04 0.05 7 6 -0.04 0.02 0.01 -0.22 -0.02 -0.03 0.09 0.00 0.01 8 1 -0.03 0.01 0.01 -0.45 -0.02 -0.09 0.38 0.10 0.12 9 6 -0.10 0.02 0.00 0.05 0.00 0.03 -0.03 -0.03 -0.12 10 1 -0.12 -0.02 -0.01 0.15 0.16 0.05 -0.21 -0.14 -0.43 11 6 -0.11 0.05 0.01 0.17 -0.15 0.05 0.08 0.06 0.12 12 1 -0.09 0.08 0.03 0.08 -0.30 0.02 0.25 0.15 0.42 13 6 -0.01 0.03 0.01 -0.20 -0.04 0.00 -0.14 -0.07 0.00 14 1 -0.02 0.04 0.00 0.02 -0.05 0.06 -0.42 -0.14 -0.10 15 1 0.03 0.03 0.01 -0.40 -0.05 -0.03 -0.05 -0.05 0.08 16 1 -0.15 0.05 0.01 0.36 -0.14 0.09 0.00 0.04 0.04 7 8 9 A A A Frequencies -- 104.6769 286.2988 430.6944 Red. masses -- 1.5661 2.1990 1.3926 Frc consts -- 0.0101 0.1062 0.1522 IR Inten -- 0.1087 0.9013 7.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.15 -0.17 0.31 0.00 -0.01 0.02 0.00 0.00 0.00 3 1 -0.14 0.24 -0.38 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.13 -0.06 0.08 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.12 -0.23 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.31 -0.28 0.45 0.01 -0.01 0.02 0.00 0.00 0.00 7 6 0.01 0.01 0.01 -0.01 -0.02 -0.11 0.00 -0.05 0.11 8 1 0.12 -0.01 0.03 -0.22 0.04 -0.13 -0.27 -0.09 0.00 9 6 -0.02 0.01 0.03 0.11 0.00 0.00 0.09 -0.07 0.00 10 1 0.02 0.01 0.12 0.16 -0.02 0.22 -0.06 -0.14 -0.24 11 6 -0.08 0.01 -0.06 -0.03 0.21 0.00 -0.01 0.04 -0.05 12 1 -0.12 0.00 -0.14 -0.06 0.37 -0.27 0.21 0.27 0.22 13 6 -0.08 0.02 -0.05 -0.04 -0.19 0.07 -0.04 0.05 -0.01 14 1 -0.19 0.05 -0.07 0.19 -0.40 0.09 0.30 0.25 0.12 15 1 -0.06 0.02 -0.08 -0.30 -0.16 0.23 -0.38 -0.01 -0.30 16 1 -0.10 0.01 -0.06 -0.15 0.26 0.28 -0.36 -0.02 -0.33 10 11 12 A A A Frequencies -- 605.2283 676.1226 838.7199 Red. masses -- 1.6889 1.3251 1.0544 Frc consts -- 0.3645 0.3569 0.4370 IR Inten -- 1.8654 0.7976 23.8172 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 0.04 -0.01 -0.02 2 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.40 -0.30 0.04 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.05 0.44 0.24 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.30 0.04 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.43 0.24 7 6 0.12 0.06 -0.09 -0.10 -0.02 -0.05 0.00 0.00 0.00 8 1 0.01 -0.04 -0.13 -0.06 -0.07 -0.05 -0.01 0.00 0.00 9 6 -0.06 0.10 0.11 0.07 0.02 0.09 0.00 0.00 0.00 10 1 -0.13 0.00 0.03 0.07 0.07 0.03 -0.01 0.00 -0.01 11 6 -0.04 -0.05 0.02 0.01 0.02 -0.02 0.00 0.00 0.00 12 1 0.02 -0.23 0.38 0.21 0.15 0.31 0.00 0.00 -0.01 13 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 14 1 0.33 -0.30 0.02 -0.37 -0.12 -0.13 0.00 -0.01 0.00 15 1 -0.49 -0.04 0.10 0.51 0.02 0.21 0.00 0.00 0.01 16 1 0.02 -0.16 -0.47 -0.29 -0.08 -0.47 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 872.0000 915.5012 935.6574 Red. masses -- 1.0083 1.5067 1.1672 Frc consts -- 0.4517 0.7440 0.6020 IR Inten -- 0.0872 5.0175 28.8062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.19 -0.20 0.41 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.19 0.20 -0.41 -0.01 0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.19 -0.21 0.42 0.00 -0.02 0.02 -0.01 -0.01 0.00 6 1 -0.19 0.20 -0.41 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.08 0.03 -0.07 0.00 -0.03 8 1 0.00 0.00 0.00 -0.05 0.03 0.03 0.55 0.14 0.19 9 6 0.00 0.00 0.00 -0.01 0.08 -0.01 -0.04 -0.01 -0.07 10 1 0.00 0.00 0.00 -0.02 -0.01 0.07 0.30 0.20 0.49 11 6 0.00 0.00 0.00 -0.01 0.12 -0.02 0.02 -0.02 0.02 12 1 0.01 0.01 0.00 -0.14 -0.33 0.16 0.15 0.15 0.16 13 6 0.00 0.00 0.00 0.00 -0.12 0.04 0.02 -0.01 0.02 14 1 0.00 -0.01 0.00 -0.07 0.38 0.08 0.21 0.13 0.09 15 1 -0.01 0.00 0.01 0.19 -0.21 -0.49 -0.16 -0.05 -0.16 16 1 -0.01 0.00 0.01 0.48 0.05 -0.30 -0.20 -0.04 -0.13 16 17 18 A A A Frequencies -- 972.4403 1038.4168 1044.7874 Red. masses -- 1.3826 1.5498 1.3648 Frc consts -- 0.7703 0.9847 0.8778 IR Inten -- 5.1184 36.0137 40.0810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.04 2 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.05 -0.06 0.12 3 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.06 -0.05 0.13 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.04 5 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.07 0.06 -0.14 6 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 0.06 -0.14 7 6 -0.12 -0.03 -0.03 -0.06 -0.06 0.07 -0.05 -0.01 0.00 8 1 0.63 -0.02 0.19 0.18 -0.21 0.09 -0.02 -0.04 -0.01 9 6 0.05 0.05 0.10 0.04 -0.08 -0.06 0.01 -0.01 0.01 10 1 -0.28 -0.05 -0.58 0.07 -0.19 0.20 0.01 0.00 0.01 11 6 0.00 0.01 -0.03 -0.03 0.11 0.00 -0.03 0.00 -0.05 12 1 -0.08 0.00 -0.21 -0.14 -0.32 0.18 0.09 0.01 0.23 13 6 0.02 -0.02 0.00 0.00 0.10 -0.06 0.14 0.02 0.04 14 1 0.22 -0.02 0.05 0.17 -0.36 -0.06 -0.60 -0.08 -0.19 15 1 -0.08 -0.03 -0.04 -0.08 0.17 0.44 -0.58 -0.03 -0.13 16 1 0.05 0.03 0.07 0.42 0.03 -0.24 0.15 0.05 0.17 19 20 21 A A A Frequencies -- 1048.2007 1051.7728 1070.0413 Red. masses -- 1.3481 1.4707 1.1623 Frc consts -- 0.8727 0.9586 0.7841 IR Inten -- 139.9232 9.1616 114.1630 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.06 0.05 -0.05 0.11 0.03 -0.03 0.06 2 1 -0.09 0.10 -0.21 -0.17 0.18 -0.36 -0.17 0.19 -0.38 3 1 -0.09 0.10 -0.21 -0.16 0.18 -0.35 -0.17 0.19 -0.38 4 6 -0.02 0.02 -0.04 -0.05 0.05 -0.10 0.04 -0.04 0.08 5 1 0.05 -0.04 0.09 0.14 -0.16 0.31 -0.20 0.21 -0.43 6 1 0.04 -0.05 0.09 0.15 -0.16 0.32 -0.20 0.22 -0.44 7 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.05 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.05 0.01 0.02 0.02 0.00 0.01 0.01 11 6 0.06 0.03 0.11 -0.04 -0.02 -0.08 0.00 0.00 -0.01 12 1 -0.26 -0.12 -0.50 0.18 0.08 0.34 0.03 0.02 0.05 13 6 0.07 0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.00 14 1 -0.32 -0.04 -0.10 -0.10 0.01 -0.02 0.05 0.01 0.02 15 1 -0.29 -0.02 -0.09 -0.08 -0.01 -0.04 0.05 0.00 0.01 16 1 -0.25 -0.10 -0.46 0.14 0.07 0.32 0.03 0.01 0.04 22 23 24 A A A Frequencies -- 1131.7254 1137.0963 1259.0194 Red. masses -- 1.5957 1.6095 1.1436 Frc consts -- 1.2041 1.2261 1.0680 IR Inten -- 0.0133 0.1484 0.3914 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.35 -0.34 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.03 0.44 0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.13 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.35 0.34 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.03 -0.44 -0.21 -0.01 0.02 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.10 -0.12 0.01 -0.04 0.03 8 1 0.00 0.01 0.00 0.01 0.62 0.04 -0.12 0.63 0.14 9 6 0.00 0.00 0.00 0.10 -0.12 0.02 0.02 -0.04 0.02 10 1 0.00 -0.01 0.00 -0.16 -0.58 0.13 0.24 0.56 -0.28 11 6 0.00 0.00 0.00 -0.05 -0.01 0.02 -0.05 0.01 0.02 12 1 0.00 -0.01 0.00 -0.11 -0.24 0.11 -0.11 -0.17 0.10 13 6 0.00 0.00 0.00 -0.01 0.02 0.05 0.01 0.00 -0.06 14 1 0.01 0.01 0.00 -0.04 0.28 0.07 0.05 -0.21 -0.08 15 1 0.01 0.00 0.00 0.03 0.03 -0.02 0.01 -0.01 -0.04 16 1 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.04 0.00 0.02 25 26 27 A A A Frequencies -- 1285.0279 1322.8809 1328.0773 Red. masses -- 1.3869 1.0125 1.0861 Frc consts -- 1.3493 1.0440 1.1286 IR Inten -- 0.3397 0.0570 8.9538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.37 0.28 -0.03 0.03 0.02 0.00 3 1 0.00 0.00 0.00 -0.04 0.41 0.22 0.00 0.03 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.00 -0.42 -0.31 0.04 -0.05 -0.03 0.01 6 1 0.00 0.01 0.01 0.05 -0.46 -0.25 0.01 -0.06 -0.02 7 6 -0.02 -0.09 0.07 0.00 0.00 0.00 0.01 -0.04 -0.02 8 1 -0.13 0.54 0.17 0.00 0.00 0.00 -0.03 0.14 0.01 9 6 -0.05 0.10 0.01 0.00 0.01 0.00 -0.02 -0.02 0.02 10 1 -0.24 -0.45 0.26 -0.01 -0.02 0.01 0.03 0.12 -0.06 11 6 0.05 -0.03 -0.02 0.01 0.00 0.00 -0.03 -0.02 0.02 12 1 0.16 0.30 -0.14 -0.02 -0.06 0.01 0.13 0.43 -0.17 13 6 0.02 0.01 -0.06 0.00 0.00 0.00 0.01 -0.03 -0.03 14 1 0.04 -0.36 -0.11 0.01 -0.03 0.00 -0.06 0.48 0.05 15 1 0.02 -0.02 -0.08 0.01 0.00 -0.02 -0.15 0.09 0.47 16 1 0.08 -0.01 -0.04 -0.07 0.01 0.03 0.43 -0.05 -0.22 28 29 30 A A A Frequencies -- 1332.6445 1349.9327 1777.6397 Red. masses -- 1.1034 1.2718 7.6169 Frc consts -- 1.1545 1.3655 14.1813 IR Inten -- 23.0384 23.0227 0.0454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.23 0.48 0.13 2 1 0.45 0.29 -0.06 0.00 0.01 0.00 -0.20 0.17 0.18 3 1 -0.09 0.45 0.27 0.00 0.00 0.00 0.29 0.02 -0.12 4 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 -0.23 -0.48 -0.13 5 1 0.38 0.24 -0.06 -0.04 -0.03 0.01 0.20 -0.17 -0.18 6 1 -0.08 0.39 0.23 0.01 -0.05 -0.02 -0.29 -0.02 0.12 7 6 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.03 -0.10 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.05 0.08 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 0.03 0.00 0.00 0.00 12 1 0.00 0.02 -0.01 0.11 0.41 -0.15 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.04 -0.43 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.16 -0.08 -0.49 0.00 0.00 0.00 16 1 0.02 0.00 -0.01 0.47 -0.07 -0.23 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1778.3744 1790.2932 2705.8414 Red. masses -- 8.4149 9.0938 1.0830 Frc consts -- 15.6800 17.1728 4.6718 IR Inten -- 2.1383 1.0049 2.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.34 0.26 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.15 0.12 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.01 0.03 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.36 -0.27 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.18 -0.15 7 6 -0.12 0.32 0.27 -0.09 0.40 0.21 0.00 0.00 0.00 8 1 0.01 -0.22 0.14 -0.06 0.04 0.20 0.01 0.00 -0.02 9 6 0.29 0.20 -0.22 -0.28 -0.33 0.21 0.00 0.00 0.00 10 1 0.08 -0.24 0.04 -0.20 0.03 0.09 0.00 0.00 0.00 11 6 -0.28 -0.19 0.19 0.28 0.19 -0.19 0.00 0.00 0.00 12 1 -0.16 0.13 0.04 0.16 -0.14 -0.07 -0.01 0.01 0.00 13 6 0.10 -0.29 -0.26 0.09 -0.27 -0.24 0.00 0.00 0.00 14 1 0.05 0.09 -0.20 0.07 0.08 -0.19 -0.01 0.00 0.02 15 1 0.01 -0.20 0.09 -0.01 -0.19 0.02 0.00 -0.01 0.00 16 1 0.05 -0.20 0.05 0.01 0.20 -0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2718.6609 2722.5022 2740.2039 Red. masses -- 1.0828 1.0824 1.1044 Frc consts -- 4.7152 4.7269 4.8860 IR Inten -- 27.6201 8.1189 119.4563 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 -0.06 0.02 0.04 2 1 -0.01 0.02 0.01 -0.02 0.03 0.02 0.22 -0.40 -0.30 3 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.47 0.17 -0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.03 5 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.15 -0.29 -0.21 6 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.47 0.16 -0.13 7 6 0.00 -0.01 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.04 0.03 -0.15 -0.14 -0.11 0.47 0.00 0.00 -0.01 9 6 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.37 0.21 0.15 -0.07 0.04 0.03 -0.01 0.01 0.01 11 6 -0.04 0.06 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 12 1 0.56 -0.26 -0.23 0.15 -0.07 -0.06 0.01 0.00 0.00 13 6 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.00 0.00 0.00 14 1 -0.04 -0.02 0.16 0.16 0.08 -0.57 0.00 0.00 -0.01 15 1 0.00 -0.13 0.02 -0.01 0.55 -0.09 0.00 0.05 -0.01 16 1 -0.02 -0.52 0.13 -0.01 -0.16 0.04 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 2745.8672 2751.7340 2779.8977 Red. masses -- 1.0820 1.0845 1.0565 Frc consts -- 4.8065 4.8383 4.8103 IR Inten -- 73.9603 134.3278 8.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.11 -0.16 -0.13 3 1 0.02 0.01 0.00 -0.01 0.00 0.00 -0.25 -0.07 0.08 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 5 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.29 0.44 0.35 6 1 0.01 0.00 0.00 0.02 0.00 0.00 0.47 0.13 -0.15 7 6 0.01 0.01 -0.04 0.02 0.01 -0.05 0.00 0.00 0.00 8 1 -0.15 -0.12 0.53 -0.17 -0.14 0.60 0.00 0.00 -0.01 9 6 -0.04 0.03 0.01 0.04 -0.02 -0.02 0.00 0.00 0.00 10 1 0.53 -0.30 -0.21 -0.50 0.29 0.20 -0.01 0.00 0.00 11 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.02 0.02 -0.01 12 1 0.20 -0.09 -0.08 -0.18 0.08 0.08 -0.22 0.12 0.09 13 6 0.01 0.02 -0.02 0.01 0.03 -0.02 0.00 0.01 0.01 14 1 -0.07 -0.03 0.23 -0.07 -0.03 0.23 0.02 0.02 -0.09 15 1 0.01 -0.28 0.05 0.01 -0.26 0.04 0.00 -0.09 0.02 16 1 -0.01 -0.24 0.06 0.00 0.18 -0.04 0.01 -0.34 0.07 40 41 42 A A A Frequencies -- 2782.8221 2786.5303 2789.3811 Red. masses -- 1.0554 1.0553 1.0546 Frc consts -- 4.8156 4.8278 4.8344 IR Inten -- 137.4339 118.5988 74.8528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 2 1 -0.07 0.10 0.08 -0.29 0.44 0.35 -0.03 0.04 0.03 3 1 0.15 0.04 -0.05 0.59 0.17 -0.18 0.04 0.01 -0.01 4 6 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.00 5 1 0.13 -0.20 -0.16 -0.15 0.23 0.18 0.04 -0.05 -0.04 6 1 -0.22 -0.06 0.07 0.25 0.07 -0.08 -0.09 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 12 1 -0.40 0.21 0.16 0.02 -0.01 -0.01 -0.30 0.16 0.12 13 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 -0.04 -0.03 14 1 0.10 0.07 -0.36 0.00 0.00 0.01 -0.15 -0.11 0.55 15 1 0.00 -0.38 0.09 0.00 0.01 0.00 0.00 0.57 -0.13 16 1 0.02 -0.52 0.11 0.00 0.04 -0.01 0.01 -0.39 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.545071112.828461417.00416 X 0.99996 0.00480 -0.00701 Y -0.00474 0.99995 0.00850 Z 0.00705 -0.00847 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20843 0.07783 0.06112 Rotational constants (GHZ): 4.34307 1.62176 1.27363 Zero-point vibrational energy 329978.2 (Joules/Mol) 78.86668 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.72 27.97 60.12 66.37 74.06 (Kelvin) 129.76 150.61 411.92 619.67 870.79 972.79 1206.73 1254.61 1317.20 1346.20 1399.12 1494.05 1503.21 1508.13 1513.26 1539.55 1628.30 1636.03 1811.45 1848.87 1903.33 1910.80 1917.38 1942.25 2557.62 2558.68 2575.83 3893.10 3911.54 3917.07 3942.54 3950.69 3959.13 3999.65 4003.86 4009.19 4013.29 Zero-point correction= 0.125682 (Hartree/Particle) Thermal correction to Energy= 0.135867 Thermal correction to Enthalpy= 0.136811 Thermal correction to Gibbs Free Energy= 0.085593 Sum of electronic and zero-point Energies= 0.196267 Sum of electronic and thermal Energies= 0.206452 Sum of electronic and thermal Enthalpies= 0.207396 Sum of electronic and thermal Free Energies= 0.156178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.258 30.312 107.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.974 Vibrational 83.480 24.350 40.695 Vibration 1 0.593 1.987 7.597 Vibration 2 0.593 1.986 6.691 Vibration 3 0.594 1.980 5.173 Vibration 4 0.595 1.979 4.977 Vibration 5 0.596 1.977 4.760 Vibration 6 0.602 1.956 3.656 Vibration 7 0.605 1.945 3.365 Vibration 8 0.684 1.699 1.496 Vibration 9 0.792 1.403 0.856 Vibration 10 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.426836D-39 -39.369739 -90.652175 Total V=0 0.275341D+19 18.439871 42.459371 Vib (Bot) 0.503974D-52 -52.297592 -120.419655 Vib (Bot) 1 0.168220D+02 1.225878 2.822688 Vib (Bot) 2 0.106562D+02 1.027603 2.366144 Vib (Bot) 3 0.495109D+01 0.694701 1.599608 Vib (Bot) 4 0.448285D+01 0.651554 1.500259 Vib (Bot) 5 0.401522D+01 0.603710 1.390093 Vib (Bot) 6 0.227968D+01 0.357874 0.824036 Vib (Bot) 7 0.195877D+01 0.291984 0.672317 Vib (Bot) 8 0.669291D+00 -0.174385 -0.401536 Vib (Bot) 9 0.404334D+00 -0.393260 -0.905514 Vib (Bot) 10 0.245389D+00 -0.610145 -1.404911 Vib (V=0) 0.325101D+06 5.512018 12.691891 Vib (V=0) 1 0.173294D+02 1.238784 2.852407 Vib (V=0) 2 0.111679D+02 1.047973 2.413048 Vib (V=0) 3 0.547627D+01 0.738485 1.700425 Vib (V=0) 4 0.501065D+01 0.699894 1.611566 Vib (V=0) 5 0.454623D+01 0.657652 1.514299 Vib (V=0) 6 0.283387D+01 0.452380 1.041643 Vib (V=0) 7 0.252158D+01 0.401673 0.924885 Vib (V=0) 8 0.133543D+01 0.125623 0.289257 Vib (V=0) 9 0.114303D+01 0.058057 0.133681 Vib (V=0) 10 0.105697D+01 0.024063 0.055406 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.289771D+06 5.462055 12.576847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002593 0.000015137 -0.000010669 2 1 0.000007239 0.000004835 0.000019337 3 1 -0.000004865 -0.000003830 -0.000001498 4 6 -0.000003092 -0.000025451 -0.000015634 5 1 0.000003517 0.000011072 0.000006010 6 1 -0.000000562 -0.000003378 0.000005898 7 6 0.000007488 0.000001494 -0.000018231 8 1 -0.000000126 0.000001619 0.000002547 9 6 0.000004879 0.000010241 -0.000000081 10 1 0.000001874 -0.000002657 -0.000003527 11 6 -0.000023975 -0.000012073 0.000005836 12 1 0.000014172 -0.000005170 -0.000004648 13 6 -0.000001176 0.000001231 0.000012963 14 1 0.000000312 0.000005573 -0.000001590 15 1 -0.000003371 0.000004968 0.000001217 16 1 0.000000278 -0.000003612 0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025451 RMS 0.000008867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018990 RMS 0.000005292 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 --- 0.00003 0.00005 0.00022 0.00028 0.00051 Eigenvalues --- 0.00122 0.00162 0.01258 0.01367 0.01473 Eigenvalues --- 0.01871 0.02001 0.02088 0.02118 0.02709 Eigenvalues --- 0.03215 0.03640 0.04632 0.06667 0.07608 Eigenvalues --- 0.08064 0.08367 0.09205 0.09234 0.10571 Eigenvalues --- 0.10687 0.11161 0.11878 0.24450 0.25271 Eigenvalues --- 0.25561 0.25992 0.26530 0.27351 0.27703 Eigenvalues --- 0.27824 0.27872 0.28011 0.41291 0.72840 Eigenvalues --- 0.75382 0.79213 Quadratic step=3.069D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.402D-07. Angle between NR and scaled steps= 0.41 degrees. Angle between quadratic step and forces= 74.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05303589 RMS(Int)= 0.00212227 Iteration 2 RMS(Cart)= 0.00245825 RMS(Int)= 0.00040460 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00040459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04487 -0.00001 0.00000 0.00007 -0.00014 2.04473 R2 2.04360 0.00001 0.00000 -0.00005 -0.00005 2.04356 R3 2.50835 -0.00001 0.00000 -0.00004 -0.00012 2.50823 R4 6.34398 -0.00001 0.00000 -0.16626 -0.16692 6.17706 R5 5.19313 0.00000 0.00000 -0.06618 -0.06569 5.12743 R6 2.04342 0.00001 0.00000 -0.00003 -0.00003 2.04340 R7 2.04822 0.00000 0.00000 0.00013 0.00025 2.04847 R8 5.12045 0.00000 0.00000 -0.00548 -0.00523 5.11522 R9 5.38048 0.00000 0.00000 0.05991 0.05982 5.44030 R10 2.06712 0.00000 0.00000 0.00003 0.00003 2.06714 R11 2.77969 0.00001 0.00000 -0.00004 0.00017 2.77987 R12 2.51982 0.00001 0.00000 0.00006 0.00019 2.52001 R13 2.06687 0.00000 0.00000 0.00006 0.00006 2.06692 R14 2.51934 0.00002 0.00000 0.00008 0.00007 2.51941 R15 2.04589 -0.00001 0.00000 -0.00027 -0.00015 2.04574 R16 2.04106 0.00000 0.00000 0.00004 0.00004 2.04110 R17 2.04363 0.00000 0.00000 -0.00004 -0.00001 2.04362 R18 2.04099 0.00000 0.00000 0.00007 0.00007 2.04106 A1 1.97326 0.00000 0.00000 0.00019 0.00082 1.97408 A2 2.15363 -0.00001 0.00000 -0.00033 -0.00158 2.15206 A3 2.15629 0.00001 0.00000 0.00014 0.00076 2.15705 A4 1.84119 0.00001 0.00000 0.06672 0.06564 1.90683 A5 1.55332 0.00001 0.00000 0.05302 0.05277 1.60608 A6 2.15598 0.00001 0.00000 0.00017 0.00064 2.15661 A7 2.15375 0.00001 0.00000 -0.00021 -0.00114 2.15261 A8 1.97345 -0.00001 0.00000 0.00004 0.00050 1.97396 A9 2.60713 0.00001 0.00000 0.06716 0.06669 2.67382 A10 2.21879 0.00001 0.00000 0.07019 0.07019 2.28899 A11 1.99598 0.00000 0.00000 0.00003 0.00015 1.99613 A12 2.12078 0.00000 0.00000 -0.00014 -0.00001 2.12077 A13 2.16633 0.00000 0.00000 0.00011 -0.00014 2.16619 A14 1.99522 0.00000 0.00000 -0.00002 0.00025 1.99547 A15 2.16675 0.00000 0.00000 0.00023 -0.00030 2.16645 A16 2.12114 0.00000 0.00000 -0.00021 0.00005 2.12119 A17 2.00033 -0.00001 0.00000 -0.01821 -0.01882 1.98152 A18 1.78285 0.00000 0.00000 -0.01950 -0.01955 1.76330 A19 2.15551 0.00000 0.00000 0.00005 0.00008 2.15559 A20 2.15122 0.00000 0.00000 -0.00007 -0.00015 2.15107 A21 1.97643 0.00000 0.00000 0.00002 0.00006 1.97649 A22 1.53775 0.00000 0.00000 -0.04020 -0.04011 1.49764 A23 1.68673 0.00000 0.00000 0.01072 0.01063 1.69736 A24 2.15389 0.00000 0.00000 0.00021 0.00034 2.15423 A25 2.15184 0.00000 0.00000 -0.00003 0.00016 2.15200 A26 1.97740 0.00000 0.00000 -0.00019 -0.00049 1.97690 D1 -2.30181 0.00000 0.00000 -0.05900 -0.05985 -2.36166 D2 -2.23310 0.00000 0.00000 -0.03906 -0.03888 -2.27198 D3 0.84217 0.00000 0.00000 -0.05923 -0.06010 0.78207 D4 0.91088 0.00000 0.00000 -0.03928 -0.03914 0.87175 D5 3.13914 0.00000 0.00000 0.00031 0.00016 3.13930 D6 -0.00208 0.00000 0.00000 0.00057 0.00017 -0.00191 D7 0.00019 0.00000 0.00000 0.00006 -0.00012 0.00006 D8 -3.14103 0.00000 0.00000 0.00032 -0.00011 -3.14114 D9 -1.74899 0.00001 0.00000 0.03690 0.03783 -1.71116 D10 2.16591 0.00000 0.00000 0.06823 0.06811 2.23402 D11 -1.90523 0.00000 0.00000 0.03533 0.03489 -1.87035 D12 -1.92835 0.00000 0.00000 0.05735 0.05788 -1.87048 D13 1.23670 0.00000 0.00000 0.03557 0.03490 1.27160 D14 1.21358 0.00000 0.00000 0.05758 0.05789 1.27146 D15 2.10992 0.00000 0.00000 0.05010 0.04937 2.15929 D16 -2.02123 0.00000 0.00000 0.04574 0.04526 -1.97597 D17 0.77680 0.00000 0.00000 -0.00415 -0.00418 0.77262 D18 -2.35199 0.00000 0.00000 -0.00409 -0.00410 -2.35608 D19 -2.34995 0.00000 0.00000 -0.00414 -0.00420 -2.35415 D20 0.80445 0.00000 0.00000 -0.00408 -0.00412 0.80033 D21 1.68728 0.00000 0.00000 -0.01348 -0.01348 1.67380 D22 -3.12991 0.00000 0.00000 -0.00003 0.00001 -3.12990 D23 -0.00054 0.00000 0.00000 0.00012 0.00006 -0.00047 D24 -1.47018 0.00000 0.00000 -0.01349 -0.01346 -1.48363 D25 -0.00418 0.00000 0.00000 -0.00004 0.00003 -0.00415 D26 3.12519 0.00000 0.00000 0.00010 0.00009 3.12528 D27 0.94376 0.00000 0.00000 0.05141 0.05090 0.99465 D28 -0.00317 0.00000 0.00000 -0.00005 0.00034 -0.00283 D29 3.12987 0.00000 0.00000 0.00012 0.00010 3.12997 D30 -2.18414 0.00000 0.00000 0.05147 0.05098 -2.13316 D31 -3.13107 0.00000 0.00000 0.00001 0.00043 -3.13064 D32 0.00197 0.00000 0.00000 0.00019 0.00018 0.00216 Item Value Threshold Converged? 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