Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16112. 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-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimis ation.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 -4.14861 3.69969 0. H -4.74075 4.63909 0. H -4.74075 2.76029 0.00004 C -2.79341 3.69969 0. H -2.31447 4.70155 0.00003 C -2.07075 2.55324 -0.00008 H -0.96782 2.68227 -0.00011 C -2.6553 1.33059 -0.00018 H -3.26421 1.22645 -0.87383 H -1.89901 0.57368 -0.00024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 estimate D2E/DX2 ! ! R2 R(1,3) 1.1105 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.1105 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.1105 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5502 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2249 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.2249 estimate D2E/DX2 ! ! A4 A(1,4,5) 115.5502 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.2249 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.2249 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.5523 estimate D2E/DX2 ! ! A8 A(4,6,8) 122.2228 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.2249 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0017 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9961 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.996 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0063 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9977 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0008 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -179.9969 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 59.999 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.999 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -119.9977 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0023 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.148607 3.699690 0.000000 2 1 0 -4.740752 4.639094 0.000000 3 1 0 -4.740752 2.760286 0.000039 4 6 0 -2.793407 3.699690 0.000000 5 1 0 -2.314465 4.701554 0.000029 6 6 0 -2.070754 2.553244 -0.000078 7 1 0 -0.967819 2.682274 -0.000110 8 6 0 -2.655299 1.330593 -0.000176 9 1 0 -3.264214 1.226450 -0.873834 10 1 0 -1.899005 0.573679 -0.000242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110457 0.000000 3 H 1.110457 1.878808 0.000000 4 C 1.355200 2.162090 2.162090 0.000000 5 H 2.089930 2.427090 3.107312 1.110457 0.000000 6 C 2.373144 3.388165 2.678013 1.355200 2.162090 7 H 3.339543 4.250196 3.773739 2.089954 2.427127 8 C 2.800463 3.910920 2.528465 2.373119 3.388148 9 H 2.768150 3.819671 2.301406 2.664988 3.707021 10 H 3.851319 4.960154 3.585635 3.251447 4.148730 6 7 8 9 10 6 C 0.000000 7 H 1.110457 0.000000 8 C 1.355200 2.162090 0.000000 9 H 1.987002 2.855914 1.070000 0.000000 10 H 1.987002 2.305056 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.413861 -0.524975 -0.030948 2 1 0 2.523815 -0.503423 -0.005386 3 1 0 0.955966 -1.534022 -0.103555 4 6 0 0.667701 0.605034 0.022842 5 1 0 1.240048 1.553954 0.094150 6 6 0 -0.686886 0.578728 -0.008276 7 1 0 -1.186477 1.569167 0.042272 8 6 0 -1.385335 -0.579362 -0.095238 9 1 0 -1.156006 -1.198283 0.746929 10 1 0 -2.433384 -0.363942 -0.104688 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7636912 6.6183136 5.0269481 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.671809495875 -0.992058337895 -0.058483072476 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 4.769318429115 -0.951332442190 -0.010178044611 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 1.806513931413 -2.898881218012 -0.195690195946 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 1.261771935671 1.143348372975 0.043164714623 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 2.343350729884 2.936547977892 0.177917112273 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 C6 Shell 6 SP 6 bf 12 - 15 -1.298027068842 1.093637449728 -0.015639508762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.242116949777 2.965295912095 0.079883018085 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 C8 Shell 8 SP 6 bf 17 - 20 -2.617904690341 -1.094836273621 -0.179974148870 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 H9 Shell 9 S 6 bf 21 - 21 -2.184535518339 -2.264426088156 1.411491523947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.598428656479 -0.687751408750 -0.197831320839 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.6660090662 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.107720104309 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06885 -0.93544 -0.81513 -0.65950 -0.62720 Alpha occ. eigenvalues -- -0.54256 -0.50364 -0.47139 -0.44753 -0.42331 Alpha occ. eigenvalues -- -0.33275 Alpha virt. eigenvalues -- -0.00995 0.07005 0.17637 0.18102 0.20619 Alpha virt. eigenvalues -- 0.20981 0.21688 0.22223 0.22859 0.23308 Alpha virt. eigenvalues -- 0.25043 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06885 -0.93544 -0.81513 -0.65950 -0.62720 1 1 C 1S 0.31212 0.47224 0.42092 -0.24154 0.09640 2 1PX -0.11763 -0.02212 0.07260 -0.08376 0.37177 3 1PY 0.10333 0.12424 -0.11114 0.36789 0.07367 4 1PZ 0.00600 0.00559 0.00037 0.03109 0.00505 5 2 H 1S 0.09031 0.20414 0.23216 -0.17035 0.28711 6 3 H 1S 0.12775 0.15261 0.24076 -0.28974 -0.09482 7 4 C 1S 0.49869 0.37046 -0.24947 0.29384 -0.02151 8 1PX -0.11390 0.21526 0.25868 0.26034 0.28392 9 1PY -0.09218 -0.09847 -0.26050 0.15832 0.30279 10 1PZ -0.00386 -0.00498 -0.00413 0.03423 0.00976 11 5 H 1S 0.15934 0.17527 -0.15890 0.30495 0.25353 12 6 C 1S 0.54104 -0.26000 -0.28783 -0.29777 0.05206 13 1PX 0.08761 0.25550 -0.22379 0.11258 -0.33194 14 1PY -0.09985 0.11088 -0.26599 -0.12989 0.33723 15 1PZ 0.00758 -0.00234 -0.00097 0.03744 -0.01802 16 7 H 1S 0.18118 -0.12287 -0.20087 -0.24300 0.32246 17 8 C 1S 0.37082 -0.45245 0.34886 0.23991 0.01805 18 1PX 0.10255 0.02724 -0.07740 -0.15683 -0.31215 19 1PY 0.13113 -0.11307 -0.08745 -0.23370 0.13001 20 1PZ 0.04547 -0.05445 0.06551 0.09546 -0.07055 21 9 H 1S 0.16866 -0.18847 0.21992 0.22753 -0.12444 22 10 H 1S 0.13785 -0.23463 0.19756 0.18896 0.22901 6 7 8 9 10 O O O O O Eigenvalues -- -0.54256 -0.50364 -0.47139 -0.44753 -0.42331 1 1 C 1S -0.01435 -0.04946 0.04107 -0.02466 -0.00915 2 1PX -0.12856 0.48274 -0.18329 -0.31486 0.01947 3 1PY 0.40469 0.11907 0.25100 -0.30101 -0.15622 4 1PZ -0.02745 0.06229 0.21112 -0.01898 0.40338 5 2 H 1S -0.10039 0.33554 -0.11775 -0.27571 0.01748 6 3 H 1S -0.24280 -0.23212 -0.10245 0.32058 0.05918 7 4 C 1S 0.00590 -0.06223 -0.05872 0.00326 0.05273 8 1PX 0.24297 0.02199 0.19058 0.34231 -0.11926 9 1PY -0.32086 0.16425 -0.30063 0.31766 0.06187 10 1PZ -0.10360 0.08226 0.28619 0.03236 0.53656 11 5 H 1S -0.11185 0.08742 -0.15153 0.37600 0.05607 12 6 C 1S 0.05352 0.09320 0.04322 -0.03425 -0.01024 13 1PX -0.26361 -0.03028 -0.25219 -0.33553 0.09365 14 1PY -0.26612 -0.29684 0.25438 -0.12009 -0.22651 15 1PZ -0.17706 0.08695 0.36890 -0.01057 0.34767 16 7 H 1S -0.06153 -0.13738 0.30367 0.02427 -0.22554 17 8 C 1S -0.03047 0.00793 -0.12934 0.00459 -0.06212 18 1PX 0.05862 0.48687 0.07154 0.27923 -0.23079 19 1PY 0.43501 0.06817 -0.09191 0.15183 0.33245 20 1PZ -0.26713 0.16127 0.38353 0.02422 0.01028 21 9 H 1S -0.34809 0.12329 0.19679 0.00198 -0.24769 22 10 H 1S -0.00349 -0.35656 -0.15224 -0.19867 0.18899 11 12 13 14 15 O V V V V Eigenvalues -- -0.33275 -0.00995 0.07005 0.17637 0.18102 1 1 C 1S -0.00361 0.00398 -0.00101 -0.05090 0.14896 2 1PX -0.00801 -0.01365 0.01100 0.25626 -0.06575 3 1PY 0.00586 -0.04540 0.02184 -0.08837 0.34872 4 1PZ 0.51982 0.55444 -0.45513 -0.00184 0.01868 5 2 H 1S 0.00172 -0.00072 0.00114 -0.25200 -0.06652 6 3 H 1S -0.01461 -0.00234 -0.00117 0.08555 0.20238 7 4 C 1S -0.02810 0.01471 0.01301 -0.13750 0.00099 8 1PX 0.03225 -0.01606 -0.02529 0.53526 -0.03173 9 1PY -0.03455 0.02364 -0.03944 -0.06393 0.45187 10 1PZ 0.34487 -0.33425 0.61385 0.00767 0.01961 11 5 H 1S -0.01045 -0.00263 -0.00473 -0.12387 -0.41341 12 6 C 1S -0.00854 -0.00328 -0.01282 0.06894 -0.01859 13 1PX -0.00508 0.01951 0.01463 0.59358 -0.01613 14 1PY 0.11492 0.00901 0.03158 0.05669 0.39555 15 1PZ -0.40997 -0.47650 -0.54358 0.02240 0.05400 16 7 H 1S 0.11795 -0.06499 -0.03131 0.18769 -0.36576 17 8 C 1S 0.16993 -0.15321 -0.09087 0.04779 0.11295 18 1PX 0.19317 -0.12061 -0.06359 0.21884 0.13044 19 1PY -0.31478 0.23218 0.14281 0.17401 0.26702 20 1PZ -0.48859 0.48917 0.26376 0.02982 -0.10120 21 9 H 1S 0.03562 0.11704 0.11354 -0.01623 0.15620 22 10 H 1S -0.08266 0.02993 0.00873 0.22486 -0.01391 16 17 18 19 20 V V V V V Eigenvalues -- 0.20619 0.20981 0.21688 0.22223 0.22859 1 1 C 1S 0.14203 0.09613 -0.26506 0.52035 0.02047 2 1PX 0.35700 -0.08442 0.28182 0.16128 0.22839 3 1PY 0.04090 -0.29717 -0.30609 -0.15389 0.34618 4 1PZ 0.00959 -0.02064 -0.00625 -0.00782 0.02921 5 2 H 1S -0.45105 0.01958 -0.04904 -0.47645 -0.22336 6 3 H 1S 0.10112 -0.38464 0.04836 -0.42849 0.33428 7 4 C 1S -0.04999 -0.14603 0.56098 0.07792 -0.21592 8 1PX 0.13621 0.02126 0.10442 -0.23481 -0.30221 9 1PY -0.03413 -0.30389 -0.16111 0.16554 -0.15030 10 1PZ 0.00701 -0.02817 -0.02282 0.00729 -0.02813 11 5 H 1S 0.01271 0.34722 -0.31004 -0.06622 0.36282 12 6 C 1S 0.48496 0.09699 -0.20344 -0.28583 -0.22485 13 1PX -0.12766 0.04579 -0.16006 -0.04776 0.07223 14 1PY -0.06070 0.42365 0.03320 -0.04332 -0.08357 15 1PZ -0.02770 0.06439 0.03482 -0.00960 0.03927 16 7 H 1S -0.33929 -0.38230 0.06231 0.19407 0.21862 17 8 C 1S -0.09658 0.02780 0.03834 0.13643 -0.09247 18 1PX -0.32916 0.05453 -0.15916 0.10843 -0.09160 19 1PY -0.28622 0.25125 0.21032 0.04258 0.26470 20 1PZ -0.00724 -0.16520 -0.16260 0.07417 -0.19968 21 9 H 1S -0.01715 0.27420 0.26499 -0.12053 0.35547 22 10 H 1S -0.20861 -0.02122 -0.25049 -0.00298 -0.08237 21 22 V V Eigenvalues -- 0.23308 0.25043 1 1 C 1S -0.16436 -0.08401 2 1PX 0.29903 0.02329 3 1PY 0.03605 0.06572 4 1PZ 0.00776 0.00425 5 2 H 1S -0.14191 0.02780 6 3 H 1S 0.24264 0.12904 7 4 C 1S 0.19593 -0.07203 8 1PX -0.17795 -0.02561 9 1PY -0.27089 -0.13317 10 1PZ -0.01442 0.00127 11 5 H 1S 0.13321 0.12932 12 6 C 1S -0.10836 -0.12423 13 1PX -0.26390 0.15612 14 1PY 0.25751 0.23154 15 1PZ -0.01337 -0.01655 16 7 H 1S -0.20850 -0.01242 17 8 C 1S -0.00058 0.58499 18 1PX 0.42325 -0.16474 19 1PY -0.11394 0.07640 20 1PZ 0.15955 0.21935 21 9 H 1S -0.26796 -0.41600 22 10 H 1S 0.40134 -0.49002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14056 2 1PX 0.03504 1.09513 3 1PY -0.06035 0.04947 1.07047 4 1PZ -0.00294 0.00608 0.01625 0.96711 5 2 H 1S 0.55555 0.81264 0.03483 0.01980 0.85606 6 3 H 1S 0.55298 -0.34728 -0.73124 -0.05402 -0.01621 7 4 C 1S 0.30533 -0.27477 0.40531 0.00833 -0.01613 8 1PX 0.27052 -0.10950 0.33496 0.01447 -0.00996 9 1PY -0.43623 0.34104 -0.40698 -0.07643 0.01444 10 1PZ -0.02080 -0.00181 -0.07817 0.92908 0.00000 11 5 H 1S -0.00458 0.00339 -0.01625 -0.00158 -0.02036 12 6 C 1S -0.00152 0.01270 0.01070 -0.00353 0.04938 13 1PX -0.00606 0.01594 -0.00924 -0.00539 0.06754 14 1PY 0.01337 0.00602 0.00620 0.02150 -0.00535 15 1PZ 0.00404 -0.00048 -0.01839 0.03318 0.00046 16 7 H 1S 0.04989 -0.03998 0.04745 0.04304 -0.01497 17 8 C 1S -0.02543 0.01154 -0.00322 0.08918 0.01065 18 1PX -0.01474 -0.00155 -0.01064 0.08025 0.00463 19 1PY 0.00133 0.00731 -0.01113 -0.13199 -0.00195 20 1PZ -0.00227 0.00954 0.03235 -0.29868 0.00022 21 9 H 1S -0.00335 -0.00512 0.01124 -0.03233 0.00331 22 10 H 1S 0.01344 -0.00851 -0.00553 -0.02120 0.00110 6 7 8 9 10 6 3 H 1S 0.84067 7 4 C 1S 0.00137 1.09183 8 1PX -0.00637 0.02319 1.00578 9 1PY 0.02495 0.06671 0.03541 1.05807 10 1PZ 0.00147 0.00656 -0.00126 0.00514 1.01721 11 5 H 1S 0.08570 0.55092 0.39480 0.70713 0.05228 12 6 C 1S -0.01808 0.29650 -0.48455 -0.01349 -0.00870 13 1PX -0.01983 0.50704 -0.63354 -0.00562 -0.01958 14 1PY -0.00069 -0.00277 -0.00946 0.10629 -0.02012 15 1PZ -0.00115 0.03249 -0.05218 -0.01449 0.35395 16 7 H 1S 0.00859 -0.01634 0.01630 0.00491 -0.00400 17 8 C 1S 0.01042 -0.00146 0.00155 0.00930 -0.00003 18 1PX 0.02424 -0.01933 0.02526 -0.00782 -0.00472 19 1PY -0.01051 0.00889 0.01206 0.00624 0.00531 20 1PZ -0.00811 -0.00810 0.01583 -0.00006 -0.01819 21 9 H 1S 0.02560 -0.01275 0.01604 0.00183 -0.02416 22 10 H 1S 0.00163 0.05177 -0.06360 -0.00411 0.00491 11 12 13 14 15 11 5 H 1S 0.85275 12 6 C 1S -0.01795 1.09863 13 1PX -0.02265 -0.04535 1.00255 14 1PY -0.00422 0.04895 -0.02793 1.05239 15 1PZ -0.00179 0.01555 -0.00065 -0.04228 0.93169 16 7 H 1S -0.01798 0.54886 -0.38204 0.71631 -0.05821 17 8 C 1S 0.04452 0.27979 -0.21596 -0.39833 -0.24151 18 1PX 0.04331 0.28776 -0.09059 -0.34502 -0.20699 19 1PY 0.05383 0.44324 -0.35813 -0.43453 0.25655 20 1PZ -0.00166 0.01670 -0.05259 -0.00960 0.82336 21 9 H 1S 0.00622 0.01251 -0.00264 -0.00339 0.11295 22 10 H 1S -0.01164 -0.00009 -0.02388 -0.00010 0.03899 16 17 18 19 20 16 7 H 1S 0.86310 17 8 C 1S -0.00821 1.14456 18 1PX 0.00215 -0.00659 1.10686 19 1PY -0.03708 -0.11742 -0.05964 1.08827 20 1PZ 0.01441 -0.07552 0.01094 -0.00932 1.01456 21 9 H 1S 0.07695 0.56891 0.23320 -0.59904 0.46255 22 10 H 1S -0.02435 0.53187 -0.81684 0.11959 -0.08715 21 22 21 9 H 1S 0.83460 22 10 H 1S 0.00512 0.86715 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14056 2 1PX 0.00000 1.09513 3 1PY 0.00000 0.00000 1.07047 4 1PZ 0.00000 0.00000 0.00000 0.96711 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85606 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84067 7 4 C 1S 0.00000 1.09183 8 1PX 0.00000 0.00000 1.00578 9 1PY 0.00000 0.00000 0.00000 1.05807 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01721 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85275 12 6 C 1S 0.00000 1.09863 13 1PX 0.00000 0.00000 1.00255 14 1PY 0.00000 0.00000 0.00000 1.05239 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.93169 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86310 17 8 C 1S 0.00000 1.14456 18 1PX 0.00000 0.00000 1.10686 19 1PY 0.00000 0.00000 0.00000 1.08827 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01456 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.83460 22 10 H 1S 0.00000 0.86715 Gross orbital populations: 1 1 1 C 1S 1.14056 2 1PX 1.09513 3 1PY 1.07047 4 1PZ 0.96711 5 2 H 1S 0.85606 6 3 H 1S 0.84067 7 4 C 1S 1.09183 8 1PX 1.00578 9 1PY 1.05807 10 1PZ 1.01721 11 5 H 1S 0.85275 12 6 C 1S 1.09863 13 1PX 1.00255 14 1PY 1.05239 15 1PZ 0.93169 16 7 H 1S 0.86310 17 8 C 1S 1.14456 18 1PX 1.10686 19 1PY 1.08827 20 1PZ 1.01456 21 9 H 1S 0.83460 22 10 H 1S 0.86715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.273271 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856058 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.840666 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172898 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852747 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085265 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.863100 0.000000 0.000000 0.000000 8 C 0.000000 4.354246 0.000000 0.000000 9 H 0.000000 0.000000 0.834601 0.000000 10 H 0.000000 0.000000 0.000000 0.867149 Mulliken charges: 1 1 C -0.273271 2 H 0.143942 3 H 0.159334 4 C -0.172898 5 H 0.147253 6 C -0.085265 7 H 0.136900 8 C -0.354246 9 H 0.165399 10 H 0.132851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030006 4 C -0.025644 6 C 0.051635 8 C -0.055996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3064 Y= 0.5980 Z= 0.9409 Tot= 1.1562 N-N= 7.166600906617D+01 E-N=-1.163489472960D+02 KE=-1.311299208632D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.068847 -1.042899 2 O -0.935443 -0.913689 3 O -0.815134 -0.793974 4 O -0.659504 -0.651643 5 O -0.627204 -0.591106 6 O -0.542556 -0.483287 7 O -0.503643 -0.480480 8 O -0.471393 -0.440763 9 O -0.447531 -0.430175 10 O -0.423311 -0.400329 11 O -0.332752 -0.328150 12 V -0.009954 -0.266124 13 V 0.070047 -0.208510 14 V 0.176367 -0.142922 15 V 0.181024 -0.185048 16 V 0.206187 -0.194022 17 V 0.209806 -0.191132 18 V 0.216883 -0.181381 19 V 0.222228 -0.212852 20 V 0.228588 -0.184316 21 V 0.233083 -0.162867 22 V 0.250433 -0.193375 Total kinetic energy from orbitals=-1.311299208632D+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 -0.007059457 0.007103079 0.000648028 2 1 0.007006111 -0.014852172 0.000135682 3 1 0.004954327 0.014308546 0.000824999 4 6 -0.072099212 0.094043812 -0.006546438 5 1 0.003535123 -0.007193961 0.000183066 6 6 0.053692666 -0.053843011 0.015279690 7 1 -0.002604291 -0.005546193 0.014670539 8 6 0.056369788 0.006204802 -0.056634526 9 1 -0.038435511 -0.015382163 0.016031512 10 1 -0.005359544 -0.024842740 0.015407448 ------------------------------------------------------------------- Cartesian Forces: Max 0.094043812 RMS 0.031778374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112968372 RMS 0.026350611 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.06779 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.32552 0.32552 0.32552 0.32552 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 0.53930 RFO step: Lambda=-7.25050146D-02 EMin= 2.68137379D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.10611538 RMS(Int)= 0.01296988 Iteration 2 RMS(Cart)= 0.01126353 RMS(Int)= 0.00857240 Iteration 3 RMS(Cart)= 0.00006928 RMS(Int)= 0.00857224 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00857224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09846 -0.01630 0.00000 -0.02897 -0.02897 2.06949 R2 2.09846 -0.01475 0.00000 -0.02621 -0.02621 2.07225 R3 2.56096 -0.00490 0.00000 -0.00567 -0.00567 2.55529 R4 2.09846 -0.00497 0.00000 -0.00883 -0.00883 2.08963 R5 2.56096 0.11297 0.00000 0.13063 0.13063 2.69159 R6 2.09846 -0.00323 0.00000 -0.00574 -0.00574 2.09272 R7 2.56096 0.02527 0.00000 0.02922 0.02922 2.59018 R8 2.02201 0.01028 0.00000 0.01635 0.01635 2.03836 R9 2.02201 0.01378 0.00000 0.02192 0.02192 2.04393 A1 2.01673 -0.00380 0.00000 -0.01156 -0.01157 2.00517 A2 2.13323 0.00038 0.00000 0.00116 0.00116 2.13439 A3 2.13323 0.00342 0.00000 0.01040 0.01039 2.14362 A4 2.01673 -0.00221 0.00000 -0.00122 -0.00123 2.01550 A5 2.13323 0.01762 0.00000 0.04262 0.04262 2.17584 A6 2.13323 -0.01541 0.00000 -0.04140 -0.04141 2.09182 A7 2.01677 -0.00392 0.00000 -0.00607 -0.00618 2.01059 A8 2.13319 0.01876 0.00000 0.04536 0.04525 2.17844 A9 2.13323 -0.01484 0.00000 -0.03930 -0.03940 2.09382 A10 1.91063 0.05487 0.00000 0.19445 0.17104 2.08168 A11 1.91063 0.04007 0.00000 0.14943 0.12559 2.03622 A12 1.91063 -0.00620 0.00000 0.03615 0.00484 1.91548 D1 0.00003 0.00041 0.00000 0.00290 0.00294 0.00297 D2 -3.14152 -0.00065 0.00000 -0.00461 -0.00466 3.13700 D3 -3.14152 0.00126 0.00000 0.00897 0.00902 -3.13250 D4 0.00011 0.00021 0.00000 0.00147 0.00142 0.00153 D5 3.14155 0.00367 0.00000 0.02615 0.02625 -3.11538 D6 0.00001 -0.00019 0.00000 -0.00133 -0.00152 -0.00151 D7 0.00000 0.00255 0.00000 0.01814 0.01834 0.01834 D8 -3.14154 -0.00131 0.00000 -0.00933 -0.00944 3.13221 D9 1.04718 -0.03126 0.00000 -0.17012 -0.17933 0.86785 D10 3.14158 0.01928 0.00000 0.08473 0.09365 -3.04796 D11 -2.09435 -0.03538 0.00000 -0.19942 -0.20834 -2.30269 D12 0.00004 0.01516 0.00000 0.05543 0.06464 0.06468 Item Value Threshold Converged? Maximum Force 0.112968 0.000450 NO RMS Force 0.026351 0.000300 NO Maximum Displacement 0.351578 0.001800 NO RMS Displacement 0.108996 0.001200 NO Predicted change in Energy=-3.934476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.184351 3.769118 -0.007964 2 1 0 -4.750624 4.705970 0.022745 3 1 0 -4.797149 2.860455 -0.044200 4 6 0 -2.832497 3.741391 0.005022 5 1 0 -2.336874 4.728782 0.051728 6 6 0 -2.046164 2.554246 -0.027793 7 1 0 -0.950998 2.712782 0.015245 8 6 0 -2.552351 1.281358 -0.075195 9 1 0 -3.305877 1.040403 -0.808428 10 1 0 -1.838187 0.472050 -0.005531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095125 0.000000 3 H 1.096587 1.847315 0.000000 4 C 1.352201 2.147077 2.153678 0.000000 5 H 2.082712 2.414032 3.090761 1.105787 0.000000 6 C 2.459299 3.456382 2.768023 1.424328 2.195323 7 H 3.401611 4.290690 3.849444 2.144337 2.446680 8 C 2.976054 4.070622 2.744745 2.477233 3.456483 9 H 2.976297 4.026726 2.473970 2.860267 3.909345 10 H 4.046622 5.138985 3.802819 3.417214 4.286226 6 7 8 9 10 6 C 0.000000 7 H 1.107418 0.000000 8 C 1.370664 2.149765 0.000000 9 H 2.118488 3.003456 1.078652 0.000000 10 H 2.092675 2.410065 1.081602 1.766857 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.487645 -0.530127 -0.030377 2 1 0 2.581886 -0.487897 -0.017942 3 1 0 1.065505 -1.540101 -0.095594 4 6 0 0.721126 0.582506 0.023873 5 1 0 1.273796 1.538703 0.078712 6 6 0 -0.703078 0.586830 0.005570 7 1 0 -1.171886 1.589797 0.031061 8 6 0 -1.488127 -0.534126 -0.071073 9 1 0 -1.300975 -1.356094 0.601856 10 1 0 -2.553722 -0.374913 -0.166060 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1874478 5.9497706 4.6354453 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6480840465 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007437 0.000891 0.005327 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.730225695490E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0056 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 0.006381445 -0.002085571 0.000453076 2 1 0.003307564 -0.008201099 0.000062038 3 1 0.003602302 0.007936230 0.000336140 4 6 -0.035651839 0.029818456 -0.006266397 5 1 0.004892024 -0.007518518 -0.000322540 6 6 0.004172297 -0.038520457 0.008608937 7 1 -0.005820220 -0.002905550 0.011514442 8 6 0.043473027 0.029624570 -0.045584136 9 1 -0.020510935 -0.002325233 0.021846889 10 1 -0.003845664 -0.005822828 0.009351551 ------------------------------------------------------------------- Cartesian Forces: Max 0.045584136 RMS 0.018361913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026825909 RMS 0.010923805 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.47D-02 DEPred=-3.93D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2095D+00 Trust test= 8.82D-01 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02592 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.02693 0.05123 0.15496 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.17155 0.22000 0.23087 Eigenvalues --- 0.31814 0.32552 0.32552 0.32607 0.37216 Eigenvalues --- 0.37406 0.48441 0.53930 0.71615 RFO step: Lambda=-2.99323149D-02 EMin= 2.59240925D-02 Quartic linear search produced a step of 0.82889. Iteration 1 RMS(Cart)= 0.05908813 RMS(Int)= 0.07721613 Iteration 2 RMS(Cart)= 0.05309432 RMS(Int)= 0.03155485 Iteration 3 RMS(Cart)= 0.01860063 RMS(Int)= 0.02531311 Iteration 4 RMS(Cart)= 0.00086380 RMS(Int)= 0.02529300 Iteration 5 RMS(Cart)= 0.00004027 RMS(Int)= 0.02529294 Iteration 6 RMS(Cart)= 0.00000258 RMS(Int)= 0.02529294 Iteration 7 RMS(Cart)= 0.00000016 RMS(Int)= 0.02529294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06949 -0.00872 -0.02402 -0.01281 -0.03683 2.03266 R2 2.07225 -0.00860 -0.02173 -0.01503 -0.03676 2.03549 R3 2.55529 -0.01334 -0.00470 -0.03483 -0.03952 2.51577 R4 2.08963 -0.00453 -0.00732 -0.01303 -0.02034 2.06929 R5 2.69159 0.02614 0.10828 -0.05167 0.05661 2.74820 R6 2.09272 -0.00572 -0.00476 -0.02196 -0.02672 2.06600 R7 2.59018 -0.02651 0.02422 -0.10977 -0.08555 2.50463 R8 2.03836 0.00000 0.01355 -0.01662 -0.00307 2.03529 R9 2.04393 0.00242 0.01817 -0.01188 0.00630 2.05023 A1 2.00517 -0.00197 -0.00959 -0.00561 -0.01520 1.98996 A2 2.13439 0.00093 0.00096 0.00724 0.00819 2.14257 A3 2.14362 0.00104 0.00861 -0.00164 0.00696 2.15058 A4 2.01550 0.00711 -0.00102 0.06762 0.06656 2.08206 A5 2.17584 0.00197 0.03532 -0.03084 0.00445 2.18030 A6 2.09182 -0.00908 -0.03432 -0.03682 -0.07116 2.02066 A7 2.01059 0.00087 -0.00512 0.01593 0.01032 2.02091 A8 2.17844 0.00196 0.03751 -0.03378 0.00327 2.18172 A9 2.09382 -0.00288 -0.03266 0.01718 -0.01591 2.07791 A10 2.08168 0.01933 0.14178 0.07851 0.13708 2.21876 A11 2.03622 0.01071 0.10410 0.04942 0.07015 2.10637 A12 1.91548 -0.00221 0.00402 0.11116 0.03083 1.94631 D1 0.00297 -0.00002 0.00244 -0.00483 -0.00213 0.00085 D2 3.13700 -0.00058 -0.00386 -0.01121 -0.01533 3.12167 D3 -3.13250 0.00031 0.00748 -0.00266 0.00507 -3.12743 D4 0.00153 -0.00025 0.00118 -0.00904 -0.00813 -0.00660 D5 -3.11538 0.00179 0.02176 0.02071 0.04249 -3.07289 D6 -0.00151 -0.00033 -0.00126 -0.00712 -0.00895 -0.01046 D7 0.01834 0.00128 0.01520 0.01449 0.03025 0.04859 D8 3.13221 -0.00084 -0.00782 -0.01334 -0.02119 3.11102 D9 0.86785 -0.02467 -0.14864 -0.33870 -0.49316 0.37469 D10 -3.04796 0.01055 0.07762 0.01967 0.10251 -2.94545 D11 -2.30269 -0.02683 -0.17269 -0.36784 -0.54575 -2.84844 D12 0.06468 0.00839 0.05358 -0.00947 0.04993 0.11461 Item Value Threshold Converged? Maximum Force 0.026826 0.000450 NO RMS Force 0.010924 0.000300 NO Maximum Displacement 0.464592 0.001800 NO RMS Displacement 0.120192 0.001200 NO Predicted change in Energy=-2.464052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.181369 3.763788 -0.045718 2 1 0 -4.761388 4.666230 0.032857 3 1 0 -4.773112 2.870543 -0.156070 4 6 0 -2.851049 3.755800 0.004354 5 1 0 -2.313990 4.701583 0.131378 6 6 0 -2.022168 2.563368 -0.073160 7 1 0 -0.947563 2.722213 0.050324 8 6 0 -2.480330 1.325431 -0.192581 9 1 0 -3.445314 1.022287 -0.562577 10 1 0 -1.818789 0.475313 -0.063179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075638 0.000000 3 H 1.077137 1.805636 0.000000 4 C 1.331286 2.116386 2.122203 0.000000 5 H 2.097123 2.449635 3.079386 1.095022 0.000000 6 C 2.470609 3.454937 2.769282 1.454285 2.167709 7 H 3.398765 4.280744 3.833983 2.166488 2.406575 8 C 2.976691 4.051541 2.765060 2.466356 3.395736 9 H 2.885263 3.919809 2.311784 2.854234 3.911354 10 H 4.049216 5.121708 3.804442 3.439726 4.259628 6 7 8 9 10 6 C 0.000000 7 H 1.093278 0.000000 8 C 1.325391 2.087912 0.000000 9 H 2.154020 3.082881 1.077028 0.000000 10 H 2.097959 2.412566 1.084933 1.787222 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.492395 -0.513781 -0.019187 2 1 0 2.567022 -0.472835 -0.041484 3 1 0 1.091276 -1.513261 -0.038384 4 6 0 0.730439 0.577377 0.014278 5 1 0 1.206621 1.563431 0.018846 6 6 0 -0.723828 0.577368 0.021565 7 1 0 -1.199686 1.560899 -0.016926 8 6 0 -1.484287 -0.507524 -0.015460 9 1 0 -1.201179 -1.509527 0.259911 10 1 0 -2.552372 -0.429342 -0.189133 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7930682 5.9629074 4.6443117 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9072579274 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.003986 -0.000686 -0.005697 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.507388438138E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0039 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 -0.005003073 -0.000628267 0.000428157 2 1 -0.002332946 0.001636121 0.000073514 3 1 -0.002477346 -0.001123669 -0.000647340 4 6 0.001839354 0.010347744 -0.004509656 5 1 0.002226936 -0.000477463 -0.000374790 6 6 0.005656186 0.005852796 0.007894724 7 1 0.001187625 0.002541970 0.003951295 8 6 0.004271671 -0.019423783 -0.013777768 9 1 -0.004881831 0.002887217 0.008630021 10 1 -0.000486576 -0.001612666 -0.001668157 ------------------------------------------------------------------- Cartesian Forces: Max 0.019423783 RMS 0.005851947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017944933 RMS 0.004848635 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.23D-02 DEPred=-2.46D-02 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 8.4853D-01 2.3402D+00 Trust test= 9.04D-01 RLast= 7.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02318 0.02681 0.02682 0.02682 0.02683 Eigenvalues --- 0.02697 0.04399 0.15144 0.15980 0.16000 Eigenvalues --- 0.16000 0.16193 0.17583 0.22005 0.22900 Eigenvalues --- 0.31875 0.32552 0.32557 0.32606 0.37205 Eigenvalues --- 0.37401 0.47237 0.54017 0.74180 RFO step: Lambda=-5.06296572D-03 EMin= 2.31825904D-02 Quartic linear search produced a step of 0.20327. Iteration 1 RMS(Cart)= 0.06473088 RMS(Int)= 0.02083135 Iteration 2 RMS(Cart)= 0.01947636 RMS(Int)= 0.00436396 Iteration 3 RMS(Cart)= 0.00073596 RMS(Int)= 0.00430210 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00430210 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00430210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00264 -0.00749 0.01210 0.00461 2.03727 R2 2.03549 0.00236 -0.00747 0.01089 0.00342 2.03891 R3 2.51577 0.00981 -0.00803 0.02212 0.01408 2.52985 R4 2.06929 0.00064 -0.00413 0.00318 -0.00095 2.06834 R5 2.74820 0.01101 0.01151 0.01470 0.02621 2.77441 R6 2.06600 0.00198 -0.00543 0.00785 0.00242 2.06842 R7 2.50463 0.01794 -0.01739 0.03788 0.02049 2.52512 R8 2.03529 0.00060 -0.00062 0.00070 0.00007 2.03536 R9 2.05023 0.00077 0.00128 0.00073 0.00201 2.05224 A1 1.98996 -0.00171 -0.00309 -0.01081 -0.01394 1.97602 A2 2.14257 0.00050 0.00166 0.00337 0.00500 2.14757 A3 2.15058 0.00121 0.00142 0.00762 0.00900 2.15959 A4 2.08206 0.00139 0.01353 0.01043 0.02396 2.10602 A5 2.18030 0.00172 0.00091 0.00530 0.00619 2.18649 A6 2.02066 -0.00311 -0.01447 -0.01561 -0.03009 1.99057 A7 2.02091 -0.00364 0.00210 -0.02228 -0.02081 2.00011 A8 2.18172 0.00235 0.00067 0.00934 0.00939 2.19110 A9 2.07791 0.00140 -0.00323 0.01779 0.01394 2.09186 A10 2.21876 -0.00451 0.02786 -0.04287 -0.02925 2.18951 A11 2.10637 0.00439 0.01426 0.02691 0.02693 2.13330 A12 1.94631 0.00098 0.00627 0.02201 0.01404 1.96034 D1 0.00085 -0.00001 -0.00043 -0.00160 -0.00202 -0.00117 D2 3.12167 0.00006 -0.00312 0.00523 0.00210 3.12377 D3 -3.12743 -0.00042 0.00103 -0.01916 -0.01811 3.13765 D4 -0.00660 -0.00034 -0.00165 -0.01232 -0.01399 -0.02059 D5 -3.07289 -0.00081 0.00864 -0.03894 -0.02999 -3.10289 D6 -0.01046 0.00093 -0.00182 0.03430 0.03215 0.02169 D7 0.04859 -0.00069 0.00615 -0.03204 -0.02556 0.02303 D8 3.11102 0.00105 -0.00431 0.04120 0.03658 -3.13558 D9 0.37469 -0.00880 -0.10025 -0.20360 -0.30421 0.07048 D10 -2.94545 -0.00218 0.02084 -0.15528 -0.13471 -3.08015 D11 -2.84844 -0.00722 -0.11093 -0.12984 -0.24051 -3.08895 D12 0.11461 -0.00060 0.01015 -0.08151 -0.07101 0.04360 Item Value Threshold Converged? Maximum Force 0.017945 0.000450 NO RMS Force 0.004849 0.000300 NO Maximum Displacement 0.326499 0.001800 NO RMS Displacement 0.080729 0.001200 NO Predicted change in Energy=-3.444425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.192214 3.771527 -0.065963 2 1 0 -4.776612 4.675098 -0.000425 3 1 0 -4.792498 2.885902 -0.205435 4 6 0 -2.856013 3.758787 0.015444 5 1 0 -2.296275 4.689119 0.153817 6 6 0 -2.014207 2.557519 -0.046134 7 1 0 -0.942860 2.745165 0.076609 8 6 0 -2.455494 1.307658 -0.215369 9 1 0 -3.480117 1.025184 -0.389801 10 1 0 -1.788784 0.450597 -0.197115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078079 0.000000 3 H 1.078946 1.800973 0.000000 4 C 1.338740 2.128046 2.135577 0.000000 5 H 2.117750 2.485168 3.100288 1.094519 0.000000 6 C 2.493577 3.480965 2.802162 1.468153 2.159459 7 H 3.410580 4.292812 3.862521 2.165947 2.369948 8 C 3.018141 4.095539 2.820024 2.494338 3.405280 9 H 2.855583 3.892863 2.284426 2.833075 3.888628 10 H 4.101495 5.178051 3.866921 3.482568 4.283196 6 7 8 9 10 6 C 0.000000 7 H 1.094560 0.000000 8 C 1.336236 2.107069 0.000000 9 H 2.148267 3.100572 1.077066 0.000000 10 H 2.124318 2.460803 1.085997 1.796632 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.510584 -0.512089 -0.008194 2 1 0 2.587740 -0.468676 -0.018502 3 1 0 1.125466 -1.519960 -0.010654 4 6 0 0.736070 0.579724 0.008984 5 1 0 1.180966 1.579730 0.014375 6 6 0 -0.732067 0.578020 0.002176 7 1 0 -1.188729 1.572530 -0.019546 8 6 0 -1.507541 -0.510174 0.001498 9 1 0 -1.157609 -1.526660 0.067639 10 1 0 -2.590110 -0.449854 -0.060097 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6941306 5.8381484 4.5544257 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6482893750 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.000173 -0.001855 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.471589633183E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0036 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 0.005648338 -0.000197864 -0.000108950 2 1 -0.000414765 0.000913423 -0.000046893 3 1 -0.000347097 -0.000710037 0.000135752 4 6 -0.003496347 -0.000477663 -0.000755760 5 1 -0.000678643 0.000230644 -0.000197072 6 6 -0.002115910 -0.001812920 0.000560461 7 1 -0.000105472 0.000616767 0.000812504 8 6 0.004223032 -0.001722750 -0.000570398 9 1 -0.001602722 0.001558051 0.001346802 10 1 -0.001110414 0.001602348 -0.001176446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648338 RMS 0.001726598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004875937 RMS 0.001276982 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.58D-03 DEPred=-3.44D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.4270D+00 1.2858D+00 Trust test= 1.04D+00 RLast= 4.29D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02069 0.02675 0.02681 0.02682 0.02685 Eigenvalues --- 0.02711 0.04278 0.15326 0.15867 0.16000 Eigenvalues --- 0.16008 0.16017 0.17316 0.22006 0.22918 Eigenvalues --- 0.31823 0.32546 0.32552 0.32601 0.37270 Eigenvalues --- 0.37398 0.47340 0.54682 0.78829 RFO step: Lambda=-2.91016588D-04 EMin= 2.06865370D-02 Quartic linear search produced a step of 0.16420. Iteration 1 RMS(Cart)= 0.02549778 RMS(Int)= 0.00074138 Iteration 2 RMS(Cart)= 0.00074841 RMS(Int)= 0.00019897 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00019897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03727 0.00099 0.00076 0.00217 0.00293 2.04020 R2 2.03891 0.00076 0.00056 0.00155 0.00211 2.04103 R3 2.52985 -0.00488 0.00231 -0.01217 -0.00985 2.52000 R4 2.06834 -0.00018 -0.00016 -0.00081 -0.00097 2.06737 R5 2.77441 -0.00065 0.00430 -0.00055 0.00375 2.77816 R6 2.06842 0.00009 0.00040 -0.00012 0.00028 2.06870 R7 2.52512 -0.00179 0.00337 -0.00539 -0.00202 2.52310 R8 2.03536 0.00090 0.00001 0.00324 0.00325 2.03861 R9 2.05224 -0.00197 0.00033 -0.00572 -0.00539 2.04685 A1 1.97602 0.00016 -0.00229 0.00225 -0.00005 1.97597 A2 2.14757 -0.00011 0.00082 -0.00128 -0.00046 2.14711 A3 2.15959 -0.00006 0.00148 -0.00096 0.00051 2.16010 A4 2.10602 -0.00052 0.00393 -0.00664 -0.00273 2.10329 A5 2.18649 -0.00041 0.00102 -0.00140 -0.00040 2.18609 A6 1.99057 0.00093 -0.00494 0.00819 0.00323 1.99380 A7 2.00011 -0.00031 -0.00342 -0.00088 -0.00444 1.99567 A8 2.19110 -0.00079 0.00154 -0.00360 -0.00221 2.18890 A9 2.09186 0.00111 0.00229 0.00462 0.00676 2.09862 A10 2.18951 -0.00275 -0.00480 -0.01421 -0.01964 2.16987 A11 2.13330 0.00145 0.00442 0.00890 0.01269 2.14599 A12 1.96034 0.00130 0.00230 0.00526 0.00693 1.96728 D1 -0.00117 -0.00005 -0.00033 -0.00117 -0.00150 -0.00267 D2 3.12377 0.00026 0.00035 0.01043 0.01077 3.13454 D3 3.13765 0.00005 -0.00297 0.00549 0.00252 3.14016 D4 -0.02059 0.00035 -0.00230 0.01708 0.01478 -0.00581 D5 -3.10289 -0.00033 -0.00492 -0.00858 -0.01343 -3.11632 D6 0.02169 0.00012 0.00528 0.00085 0.00605 0.02774 D7 0.02303 -0.00006 -0.00420 0.00223 -0.00189 0.02114 D8 -3.13558 0.00039 0.00601 0.01166 0.01759 -3.11799 D9 0.07048 -0.00141 -0.04995 -0.02536 -0.07538 -0.00490 D10 -3.08015 -0.00123 -0.02212 -0.03246 -0.05465 -3.13481 D11 -3.08895 -0.00095 -0.03949 -0.01553 -0.05495 3.13929 D12 0.04360 -0.00077 -0.01166 -0.02263 -0.03422 0.00938 Item Value Threshold Converged? Maximum Force 0.004876 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.092313 0.001800 NO RMS Displacement 0.025547 0.001200 NO Predicted change in Energy=-2.203903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187232 3.767319 -0.072794 2 1 0 -4.773469 4.672414 -0.020572 3 1 0 -4.786641 2.879014 -0.207561 4 6 0 -2.857118 3.756560 0.021915 5 1 0 -2.302339 4.689776 0.156740 6 6 0 -2.012110 2.554839 -0.034088 7 1 0 -0.941761 2.749780 0.087311 8 6 0 -2.451924 1.307593 -0.217411 9 1 0 -3.489723 1.040671 -0.341947 10 1 0 -1.792757 0.448589 -0.245964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079628 0.000000 3 H 1.080064 1.803169 0.000000 4 C 1.333525 2.124380 2.132090 0.000000 5 H 2.111027 2.477544 3.095696 1.094006 0.000000 6 C 2.490535 3.479858 2.798787 1.470139 2.163008 7 H 3.405012 4.288373 3.858336 2.164827 2.370565 8 C 3.013713 4.092717 2.814315 2.493773 3.406102 9 H 2.827291 3.865338 2.253788 2.812230 3.869694 10 H 4.096031 5.174566 3.856396 3.485297 4.290631 6 7 8 9 10 6 C 0.000000 7 H 1.094708 0.000000 8 C 1.335165 2.110297 0.000000 9 H 2.137948 3.097971 1.078788 0.000000 10 H 2.128214 2.476035 1.083145 1.799852 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.506229 -0.511355 -0.003727 2 1 0 2.585057 -0.469856 -0.001753 3 1 0 1.118974 -1.519542 -0.015160 4 6 0 0.737082 0.577964 0.005687 5 1 0 1.186687 1.575230 0.018507 6 6 0 -0.733019 0.578844 -0.004912 7 1 0 -1.183570 1.576428 -0.019669 8 6 0 -1.507471 -0.508721 0.004739 9 1 0 -1.134581 -1.520937 0.017228 10 1 0 -2.589497 -0.461714 -0.009880 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7429356 5.8528742 4.5650502 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6916579312 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000024 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469360135974E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0036 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 -0.001663044 -0.000047161 -0.000102755 2 1 -0.000372350 0.000345113 -0.000130606 3 1 -0.000385063 -0.000295295 0.000009957 4 6 0.002907679 -0.001403746 0.000270289 5 1 0.000133083 0.000263459 0.000011747 6 6 -0.000600507 0.000567418 -0.000446126 7 1 -0.000110908 0.000197877 0.000075900 8 6 0.001418424 -0.001247106 0.000884027 9 1 -0.000869494 0.000504082 -0.000302877 10 1 -0.000457820 0.001115358 -0.000269556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002907679 RMS 0.000852251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430154 RMS 0.000601679 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.23D-04 DEPred=-2.20D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.1624D+00 3.6231D-01 Trust test= 1.01D+00 RLast= 1.21D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01996 0.02666 0.02681 0.02684 0.02687 Eigenvalues --- 0.02761 0.04370 0.14771 0.15401 0.16001 Eigenvalues --- 0.16003 0.16037 0.17105 0.22008 0.22833 Eigenvalues --- 0.31566 0.32551 0.32560 0.32596 0.36788 Eigenvalues --- 0.37401 0.47868 0.59986 0.78555 RFO step: Lambda=-3.54667583D-05 EMin= 1.99603017D-02 Quartic linear search produced a step of 0.01681. Iteration 1 RMS(Cart)= 0.00465529 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04020 0.00049 0.00005 0.00175 0.00180 2.04200 R2 2.04103 0.00046 0.00004 0.00164 0.00168 2.04270 R3 2.52000 0.00243 -0.00017 0.00427 0.00411 2.52410 R4 2.06737 0.00029 -0.00002 0.00099 0.00097 2.06834 R5 2.77816 -0.00128 0.00006 -0.00225 -0.00218 2.77598 R6 2.06870 -0.00006 0.00000 -0.00001 -0.00001 2.06869 R7 2.52310 -0.00042 -0.00003 -0.00016 -0.00019 2.52291 R8 2.03861 0.00075 0.00005 0.00231 0.00236 2.04097 R9 2.04685 -0.00116 -0.00009 -0.00334 -0.00343 2.04341 A1 1.97597 -0.00020 0.00000 -0.00114 -0.00114 1.97483 A2 2.14711 0.00009 -0.00001 0.00044 0.00043 2.14754 A3 2.16010 0.00011 0.00001 0.00070 0.00071 2.16081 A4 2.10329 0.00000 -0.00005 -0.00089 -0.00094 2.10235 A5 2.18609 -0.00003 -0.00001 0.00005 0.00005 2.18614 A6 1.99380 0.00004 0.00005 0.00085 0.00090 1.99470 A7 1.99567 0.00000 -0.00007 -0.00057 -0.00065 1.99502 A8 2.18890 -0.00045 -0.00004 -0.00194 -0.00198 2.18692 A9 2.09862 0.00045 0.00011 0.00252 0.00263 2.10125 A10 2.16987 -0.00074 -0.00033 -0.00505 -0.00539 2.16448 A11 2.14599 0.00010 0.00021 0.00156 0.00177 2.14776 A12 1.96728 0.00065 0.00012 0.00355 0.00366 1.97094 D1 -0.00267 0.00007 -0.00003 0.00275 0.00272 0.00005 D2 3.13454 0.00017 0.00018 0.00664 0.00682 3.14136 D3 3.14016 0.00001 0.00004 0.00097 0.00101 3.14117 D4 -0.00581 0.00010 0.00025 0.00486 0.00511 -0.00070 D5 -3.11632 -0.00002 -0.00023 -0.00040 -0.00062 -3.11694 D6 0.02774 -0.00003 0.00010 -0.00103 -0.00093 0.02681 D7 0.02114 0.00007 -0.00003 0.00328 0.00325 0.02439 D8 -3.11799 0.00006 0.00030 0.00264 0.00294 -3.11505 D9 -0.00490 0.00024 -0.00127 0.00033 -0.00094 -0.00584 D10 -3.13481 -0.00029 -0.00092 -0.00617 -0.00709 3.14129 D11 3.13929 0.00023 -0.00092 -0.00033 -0.00126 3.13803 D12 0.00938 -0.00030 -0.00058 -0.00683 -0.00741 0.00197 Item Value Threshold Converged? Maximum Force 0.002430 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.013525 0.001800 NO RMS Displacement 0.004660 0.001200 NO Predicted change in Energy=-1.780130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187326 3.764936 -0.072519 2 1 0 -4.774583 4.670829 -0.026266 3 1 0 -4.787567 2.875643 -0.204151 4 6 0 -2.855131 3.754831 0.023624 5 1 0 -2.301349 4.689596 0.155963 6 6 0 -2.010004 2.554613 -0.032489 7 1 0 -0.939974 2.750868 0.089558 8 6 0 -2.451427 1.308125 -0.216367 9 1 0 -3.492333 1.047828 -0.339815 10 1 0 -1.795379 0.449284 -0.251910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080579 0.000000 3 H 1.080952 1.804024 0.000000 4 C 1.335698 2.127401 2.135219 0.000000 5 H 2.112844 2.480010 3.098610 1.094520 0.000000 6 C 2.491429 3.481567 2.801318 1.468984 2.162996 7 H 3.405862 4.289976 3.860803 2.163357 2.369898 8 C 3.011637 4.091573 2.813327 2.491374 3.405217 9 H 2.817293 3.855984 2.244313 2.804635 3.863511 10 H 4.092327 5.171848 3.852620 3.482188 4.289827 6 7 8 9 10 6 C 0.000000 7 H 1.094703 0.000000 8 C 1.335064 2.111774 0.000000 9 H 2.135919 3.098265 1.080037 0.000000 10 H 2.127585 2.479034 1.081328 1.801565 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.505978 -0.510989 -0.003714 2 1 0 2.585717 -0.469124 0.004149 3 1 0 1.119947 -1.520549 -0.018721 4 6 0 0.734710 0.579497 0.004882 5 1 0 1.184648 1.577137 0.020545 6 6 0 -0.734238 0.579262 -0.005372 7 1 0 -1.184898 1.576787 -0.020326 8 6 0 -1.505648 -0.510338 0.004484 9 1 0 -1.124097 -1.520667 0.016055 10 1 0 -2.586125 -0.468178 -0.003379 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6944069 5.8618960 4.5681800 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6923385114 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000003 -0.000602 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469164109997E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 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 0.000509298 0.000041132 -0.000001935 2 1 0.000091511 -0.000114010 0.000004866 3 1 0.000085656 0.000111518 0.000063979 4 6 -0.000324514 -0.000442001 -0.000055923 5 1 -0.000100020 0.000008635 0.000008982 6 6 -0.000226921 0.000480996 -0.000126110 7 1 -0.000069415 -0.000005382 -0.000022215 8 6 0.000460030 -0.000749216 0.000402564 9 1 -0.000331529 0.000241711 -0.000212450 10 1 -0.000094096 0.000426616 -0.000061758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749216 RMS 0.000274927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689188 RMS 0.000196811 Search for a local minimum. Step number 6 out of a maximum of 43 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 3 4 5 6 DE= -1.96D-05 DEPred=-1.78D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 2.1624D+00 5.3289D-02 Trust test= 1.10D+00 RLast= 1.78D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02109 0.02648 0.02681 0.02686 0.02710 Eigenvalues --- 0.02730 0.04193 0.12204 0.15479 0.16001 Eigenvalues --- 0.16006 0.16066 0.16774 0.21943 0.22835 Eigenvalues --- 0.32025 0.32547 0.32564 0.32579 0.34609 Eigenvalues --- 0.37402 0.46991 0.69127 0.81451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.38598520D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11395 -0.11395 Iteration 1 RMS(Cart)= 0.00204736 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04200 -0.00015 0.00020 -0.00039 -0.00019 2.04181 R2 2.04270 -0.00015 0.00019 -0.00039 -0.00020 2.04251 R3 2.52410 -0.00069 0.00047 -0.00117 -0.00070 2.52340 R4 2.06834 -0.00004 0.00011 -0.00006 0.00005 2.06840 R5 2.77598 -0.00047 -0.00025 -0.00094 -0.00119 2.77478 R6 2.06869 -0.00007 0.00000 -0.00015 -0.00015 2.06854 R7 2.52291 0.00005 -0.00002 0.00050 0.00048 2.52339 R8 2.04097 0.00029 0.00027 0.00097 0.00124 2.04221 R9 2.04341 -0.00039 -0.00039 -0.00121 -0.00161 2.04181 A1 1.97483 0.00002 -0.00013 0.00012 -0.00001 1.97482 A2 2.14754 -0.00002 0.00005 -0.00013 -0.00008 2.14746 A3 2.16081 0.00000 0.00008 0.00001 0.00009 2.16090 A4 2.10235 -0.00011 -0.00011 -0.00103 -0.00114 2.10121 A5 2.18614 0.00002 0.00001 0.00025 0.00025 2.18639 A6 1.99470 0.00008 0.00010 0.00079 0.00089 1.99559 A7 1.99502 0.00002 -0.00007 0.00007 -0.00001 1.99501 A8 2.18692 -0.00006 -0.00023 -0.00019 -0.00042 2.18649 A9 2.10125 0.00003 0.00030 0.00013 0.00043 2.10168 A10 2.16448 -0.00029 -0.00061 -0.00189 -0.00251 2.16197 A11 2.14776 -0.00003 0.00020 0.00002 0.00021 2.14797 A12 1.97094 0.00032 0.00042 0.00190 0.00231 1.97325 D1 0.00005 0.00000 0.00031 0.00019 0.00050 0.00055 D2 3.14136 -0.00002 0.00078 -0.00058 0.00020 3.14156 D3 3.14117 0.00005 0.00012 0.00215 0.00227 -3.13974 D4 -0.00070 0.00003 0.00058 0.00138 0.00197 0.00127 D5 -3.11694 0.00004 -0.00007 0.00175 0.00168 -3.11526 D6 0.02681 0.00002 -0.00011 0.00097 0.00087 0.02767 D7 0.02439 0.00002 0.00037 0.00103 0.00140 0.02578 D8 -3.11505 0.00001 0.00033 0.00024 0.00058 -3.11447 D9 -0.00584 0.00018 -0.00011 0.00465 0.00455 -0.00129 D10 3.14129 -0.00008 -0.00081 -0.00078 -0.00159 3.13970 D11 3.13803 0.00017 -0.00014 0.00383 0.00368 -3.14147 D12 0.00197 -0.00009 -0.00084 -0.00161 -0.00245 -0.00048 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.005852 0.001800 NO RMS Displacement 0.002049 0.001200 NO Predicted change in Energy=-2.945823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186715 3.764101 -0.072447 2 1 0 -4.773851 4.669998 -0.027041 3 1 0 -4.787122 2.874617 -0.201133 4 6 0 -2.854847 3.754159 0.023094 5 1 0 -2.302131 4.689720 0.154498 6 6 0 -2.009750 2.554649 -0.032084 7 1 0 -0.939964 2.751158 0.090966 8 6 0 -2.451401 1.307897 -0.215470 9 1 0 -3.493256 1.050618 -0.342912 10 1 0 -1.796037 0.449638 -0.251842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080481 0.000000 3 H 1.080847 1.803850 0.000000 4 C 1.335327 2.126934 2.134844 0.000000 5 H 2.111855 2.478456 3.097782 1.094549 0.000000 6 C 2.490699 3.480658 2.800849 1.468353 2.163060 7 H 3.405019 4.288888 3.860206 2.162729 2.370139 8 C 3.010765 4.090599 2.812545 2.490758 3.405273 9 H 2.813721 3.852221 2.240795 2.801902 3.861251 10 H 4.090622 5.170043 3.850933 3.480880 4.289468 6 7 8 9 10 6 C 0.000000 7 H 1.094623 0.000000 8 C 1.335318 2.112190 0.000000 9 H 2.135301 3.098287 1.080692 0.000000 10 H 2.127213 2.479389 1.080478 1.802781 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.505329 -0.510842 -0.003855 2 1 0 2.584962 -0.468888 0.004660 3 1 0 1.119456 -1.520306 -0.021580 4 6 0 0.734261 0.579328 0.005284 5 1 0 1.185337 1.576474 0.021633 6 6 0 -0.734051 0.579459 -0.005560 7 1 0 -1.184408 1.577016 -0.021586 8 6 0 -1.505426 -0.510479 0.004077 9 1 0 -1.120954 -1.520343 0.019963 10 1 0 -2.585076 -0.468747 -0.002770 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6961890 5.8659381 4.5707550 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7011722341 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000001 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469131420384E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 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 -0.000031551 0.000017879 0.000082149 2 1 0.000030199 -0.000060135 -0.000011343 3 1 0.000030345 0.000062975 -0.000018831 4 6 -0.000090103 -0.000028891 -0.000020119 5 1 0.000020348 0.000004156 -0.000027079 6 6 -0.000044606 -0.000037059 -0.000013140 7 1 -0.000016544 -0.000055171 0.000001450 8 6 0.000097151 -0.000091976 -0.000017340 9 1 -0.000029099 0.000105178 -0.000019293 10 1 0.000033860 0.000083044 0.000043546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105178 RMS 0.000050252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129011 RMS 0.000047601 Search for a local minimum. Step number 7 out of a maximum of 43 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 3 4 5 6 7 DE= -3.27D-06 DEPred=-2.95D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-03 DXNew= 2.1624D+00 2.6589D-02 Trust test= 1.11D+00 RLast= 8.86D-03 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.02086 0.02446 0.02678 0.02683 0.02735 Eigenvalues --- 0.02794 0.04392 0.10579 0.15493 0.16000 Eigenvalues --- 0.16042 0.16195 0.16585 0.21947 0.23212 Eigenvalues --- 0.32334 0.32485 0.32553 0.32733 0.34521 Eigenvalues --- 0.37426 0.48401 0.70634 0.80749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.91293124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11906 -0.11411 -0.00496 Iteration 1 RMS(Cart)= 0.00090186 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04181 -0.00007 -0.00001 -0.00018 -0.00019 2.04162 R2 2.04251 -0.00007 -0.00002 -0.00018 -0.00019 2.04231 R3 2.52340 -0.00003 -0.00006 0.00005 -0.00002 2.52339 R4 2.06840 0.00001 0.00001 0.00006 0.00007 2.06847 R5 2.77478 0.00002 -0.00015 0.00005 -0.00010 2.77468 R6 2.06854 -0.00003 -0.00002 -0.00007 -0.00009 2.06845 R7 2.52339 -0.00012 0.00006 -0.00022 -0.00016 2.52323 R8 2.04221 0.00001 0.00016 0.00001 0.00017 2.04238 R9 2.04181 -0.00005 -0.00021 -0.00012 -0.00033 2.04148 A1 1.97482 -0.00001 -0.00001 -0.00010 -0.00010 1.97472 A2 2.14746 0.00000 -0.00001 0.00003 0.00003 2.14749 A3 2.16090 0.00001 0.00001 0.00006 0.00008 2.16098 A4 2.10121 -0.00001 -0.00014 -0.00004 -0.00019 2.10102 A5 2.18639 0.00006 0.00003 0.00028 0.00031 2.18670 A6 1.99559 -0.00004 0.00011 -0.00024 -0.00013 1.99546 A7 1.99501 0.00003 0.00000 0.00025 0.00024 1.99525 A8 2.18649 0.00004 -0.00006 0.00019 0.00013 2.18663 A9 2.10168 -0.00007 0.00006 -0.00044 -0.00038 2.10130 A10 2.16197 -0.00009 -0.00033 -0.00060 -0.00092 2.16105 A11 2.14797 -0.00004 0.00003 -0.00024 -0.00020 2.14777 A12 1.97325 0.00013 0.00029 0.00083 0.00112 1.97437 D1 0.00055 0.00001 0.00007 0.00043 0.00051 0.00106 D2 3.14156 0.00000 0.00006 0.00023 0.00028 -3.14134 D3 -3.13974 -0.00002 0.00028 -0.00086 -0.00059 -3.14033 D4 0.00127 -0.00003 0.00026 -0.00107 -0.00081 0.00045 D5 -3.11526 0.00003 0.00020 0.00128 0.00147 -3.11378 D6 0.02767 0.00002 0.00010 0.00095 0.00105 0.02872 D7 0.02578 0.00003 0.00018 0.00108 0.00126 0.02704 D8 -3.11447 0.00002 0.00008 0.00075 0.00084 -3.11364 D9 -0.00129 0.00003 0.00054 0.00096 0.00149 0.00020 D10 3.13970 0.00003 -0.00022 0.00128 0.00106 3.14076 D11 -3.14147 0.00002 0.00043 0.00061 0.00104 -3.14043 D12 -0.00048 0.00002 -0.00033 0.00094 0.00061 0.00013 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003136 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-3.199243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186890 3.764072 -0.071856 2 1 0 -4.773762 4.670037 -0.026855 3 1 0 -4.787523 2.874836 -0.200342 4 6 0 -2.854971 3.753914 0.022818 5 1 0 -2.302149 4.689554 0.153528 6 6 0 -2.009808 2.554506 -0.032160 7 1 0 -0.940098 2.750773 0.091529 8 6 0 -2.451138 1.307743 -0.215626 9 1 0 -3.493117 1.051345 -0.344572 10 1 0 -1.795617 0.449776 -0.250837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080378 0.000000 3 H 1.080745 1.803617 0.000000 4 C 1.335319 2.126854 2.134793 0.000000 5 H 2.111768 2.478264 3.097662 1.094586 0.000000 6 C 2.490845 3.480652 2.801178 1.468299 2.162954 7 H 3.405162 4.288889 3.860475 2.162811 2.370210 8 C 3.011155 4.090873 2.813310 2.490721 3.405160 9 H 2.813286 3.851743 2.240850 2.801087 3.860449 10 H 4.090816 5.170118 3.851618 3.480581 4.289032 6 7 8 9 10 6 C 0.000000 7 H 1.094577 0.000000 8 C 1.335234 2.111852 0.000000 9 H 2.134783 3.097765 1.080781 0.000000 10 H 2.126872 2.478651 1.080302 1.803379 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.505588 -0.510604 -0.004227 2 1 0 2.585099 -0.468264 0.004817 3 1 0 1.120230 -1.520154 -0.022061 4 6 0 0.734089 0.579244 0.005551 5 1 0 1.184965 1.576511 0.022533 6 6 0 -0.734167 0.579259 -0.005619 7 1 0 -1.184818 1.576621 -0.022468 8 6 0 -1.505555 -0.510564 0.004174 9 1 0 -1.120190 -1.520154 0.021792 10 1 0 -2.585011 -0.468575 -0.003888 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7033495 5.8649973 4.5705554 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7021432556 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469127548698E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0036 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 0.000011525 -0.000002002 -0.000000041 2 1 0.000003311 -0.000012536 0.000018641 3 1 0.000004749 0.000009765 0.000006330 4 6 -0.000062491 0.000036217 -0.000020007 5 1 0.000019864 0.000000265 -0.000024072 6 6 0.000024503 0.000043489 0.000044056 7 1 0.000011981 -0.000007200 0.000020607 8 6 -0.000060099 -0.000073473 -0.000070444 9 1 0.000014098 0.000017445 0.000007890 10 1 0.000032559 -0.000011968 0.000017039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073473 RMS 0.000030814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074188 RMS 0.000021456 Search for a local minimum. Step number 8 out of a maximum of 43 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 3 4 5 6 7 8 DE= -3.87D-07 DEPred=-3.20D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.81D-03 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.01516 0.02174 0.02671 0.02692 0.02771 Eigenvalues --- 0.03037 0.04527 0.11715 0.15414 0.15535 Eigenvalues --- 0.16004 0.16050 0.16387 0.21997 0.23099 Eigenvalues --- 0.32159 0.32468 0.32552 0.32636 0.35589 Eigenvalues --- 0.37422 0.48615 0.73215 0.84015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.47008945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25006 -0.21432 -0.05304 0.01730 Iteration 1 RMS(Cart)= 0.00097585 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04162 -0.00001 -0.00009 0.00000 -0.00009 2.04153 R2 2.04231 -0.00001 -0.00008 0.00000 -0.00009 2.04223 R3 2.52339 -0.00002 -0.00010 0.00006 -0.00004 2.52335 R4 2.06847 0.00001 0.00000 0.00005 0.00006 2.06852 R5 2.77468 0.00004 -0.00003 0.00000 -0.00003 2.77465 R6 2.06845 0.00001 -0.00003 0.00004 0.00001 2.06846 R7 2.52323 0.00007 -0.00002 0.00010 0.00008 2.52331 R8 2.04238 -0.00002 0.00005 -0.00002 0.00003 2.04241 R9 2.04148 0.00003 -0.00008 0.00000 -0.00008 2.04140 A1 1.97472 0.00000 -0.00001 -0.00005 -0.00006 1.97466 A2 2.14749 0.00000 0.00000 0.00003 0.00002 2.14751 A3 2.16098 0.00000 0.00001 0.00002 0.00003 2.16101 A4 2.10102 0.00001 -0.00007 0.00011 0.00004 2.10107 A5 2.18670 0.00001 0.00009 0.00003 0.00011 2.18682 A6 1.99546 -0.00002 -0.00002 -0.00014 -0.00016 1.99530 A7 1.99525 0.00000 0.00007 0.00001 0.00008 1.99534 A8 2.18663 0.00002 0.00005 0.00003 0.00009 2.18671 A9 2.10130 -0.00002 -0.00012 -0.00004 -0.00017 2.10114 A10 2.16105 0.00000 -0.00023 -0.00020 -0.00043 2.16062 A11 2.14777 -0.00002 -0.00007 -0.00013 -0.00021 2.14756 A12 1.97437 0.00002 0.00030 0.00034 0.00064 1.97501 D1 0.00106 -0.00001 0.00010 -0.00047 -0.00037 0.00069 D2 -3.14134 -0.00002 -0.00004 -0.00076 -0.00080 3.14104 D3 -3.14033 0.00001 -0.00008 0.00035 0.00027 -3.14006 D4 0.00045 0.00000 -0.00022 0.00006 -0.00016 0.00030 D5 -3.11378 0.00003 0.00044 0.00132 0.00175 -3.11203 D6 0.02872 0.00003 0.00031 0.00142 0.00173 0.03045 D7 0.02704 0.00002 0.00031 0.00104 0.00135 0.02840 D8 -3.11364 0.00002 0.00018 0.00114 0.00132 -3.11231 D9 0.00020 -0.00001 0.00055 -0.00003 0.00053 0.00072 D10 3.14076 0.00001 0.00033 0.00027 0.00060 3.14136 D11 -3.14043 0.00000 0.00041 0.00008 0.00049 -3.13994 D12 0.00013 0.00001 0.00019 0.00037 0.00057 0.00070 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003242 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-1.196066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186973 3.764091 -0.071652 2 1 0 -4.773772 4.670039 -0.026445 3 1 0 -4.787763 2.874873 -0.199139 4 6 0 -2.855024 3.753878 0.022309 5 1 0 -2.302008 4.689541 0.152272 6 6 0 -2.009892 2.554441 -0.032018 7 1 0 -0.940259 2.750546 0.092646 8 6 0 -2.451039 1.307636 -0.215969 9 1 0 -3.492981 1.051713 -0.346287 10 1 0 -1.795363 0.449797 -0.250089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080333 0.000000 3 H 1.080699 1.803508 0.000000 4 C 1.335298 2.126811 2.134753 0.000000 5 H 2.111799 2.478294 3.097659 1.094615 0.000000 6 C 2.490884 3.480635 2.801280 1.468281 2.162857 7 H 3.405205 4.288877 3.860555 2.162857 2.370152 8 C 3.011389 4.091059 2.813679 2.490799 3.405157 9 H 2.813191 3.851624 2.240987 2.800812 3.860152 10 H 4.090988 5.170240 3.852018 3.480522 4.288824 6 7 8 9 10 6 C 0.000000 7 H 1.094584 0.000000 8 C 1.335279 2.111798 0.000000 9 H 2.134597 3.097593 1.080797 0.000000 10 H 2.126759 2.478329 1.080261 1.803736 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.505702 -0.510520 -0.004444 2 1 0 2.585164 -0.468054 0.004434 3 1 0 1.120541 -1.520078 -0.023250 4 6 0 0.734058 0.579195 0.005970 5 1 0 1.184761 1.576559 0.023685 6 6 0 -0.734175 0.579183 -0.005898 7 1 0 -1.184915 1.576493 -0.023792 8 6 0 -1.505674 -0.510612 0.004402 9 1 0 -1.119958 -1.520058 0.023487 10 1 0 -2.585068 -0.468336 -0.004751 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7058702 5.8643891 4.5703413 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7020002617 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469125784865E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0036 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 0.000009254 -0.000011302 0.000038947 2 1 -0.000006219 0.000012675 -0.000003004 3 1 -0.000005449 -0.000012409 -0.000007865 4 6 -0.000018375 0.000050654 -0.000008955 5 1 0.000006575 -0.000001138 -0.000033688 6 6 0.000032629 -0.000009143 0.000027903 7 1 0.000007563 0.000005350 0.000031889 8 6 -0.000070950 0.000030521 -0.000055915 9 1 0.000030591 -0.000024837 0.000012882 10 1 0.000014380 -0.000040371 -0.000002194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070950 RMS 0.000027098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047202 RMS 0.000019416 Search for a local minimum. Step number 9 out of a maximum of 43 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 3 4 5 6 7 8 9 DE= -1.76D-07 DEPred=-1.20D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.53D-03 DXMaxT set to 1.29D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00497 0.02301 0.02659 0.02697 0.02735 Eigenvalues --- 0.03480 0.04253 0.13390 0.15496 0.16003 Eigenvalues --- 0.16045 0.16363 0.19058 0.21946 0.24401 Eigenvalues --- 0.32454 0.32552 0.32578 0.33144 0.37252 Eigenvalues --- 0.37451 0.48958 0.72453 0.82755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.44346247D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68317 -0.39517 -0.30654 0.00785 0.01069 Iteration 1 RMS(Cart)= 0.00196132 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 0.00001 -0.00013 0.00001 -0.00012 2.04142 R2 2.04223 0.00001 -0.00013 0.00001 -0.00012 2.04210 R3 2.52335 0.00000 -0.00006 -0.00003 -0.00009 2.52326 R4 2.06852 0.00000 0.00005 0.00002 0.00007 2.06859 R5 2.77465 0.00004 -0.00001 0.00002 0.00001 2.77466 R6 2.06846 0.00001 -0.00001 0.00003 0.00002 2.06848 R7 2.52331 0.00005 0.00001 0.00012 0.00012 2.52344 R8 2.04241 -0.00003 0.00002 -0.00001 0.00001 2.04242 R9 2.04140 0.00004 -0.00008 0.00001 -0.00008 2.04132 A1 1.97466 0.00000 -0.00006 -0.00003 -0.00008 1.97458 A2 2.14751 0.00000 0.00002 0.00002 0.00004 2.14755 A3 2.16101 0.00000 0.00004 0.00001 0.00004 2.16106 A4 2.10107 0.00001 0.00001 0.00009 0.00010 2.10117 A5 2.18682 -0.00001 0.00016 -0.00001 0.00015 2.18697 A6 1.99530 0.00000 -0.00017 -0.00008 -0.00025 1.99505 A7 1.99534 -0.00001 0.00013 -0.00003 0.00010 1.99544 A8 2.18671 0.00000 0.00013 0.00002 0.00014 2.18685 A9 2.10114 0.00001 -0.00026 0.00002 -0.00024 2.10089 A10 2.16062 0.00003 -0.00045 -0.00011 -0.00056 2.16006 A11 2.14756 0.00000 -0.00022 -0.00011 -0.00034 2.14722 A12 1.97501 -0.00003 0.00068 0.00022 0.00090 1.97591 D1 0.00069 0.00000 -0.00015 0.00001 -0.00013 0.00056 D2 3.14104 0.00000 -0.00054 0.00000 -0.00054 3.14050 D3 -3.14006 -0.00001 -0.00004 -0.00019 -0.00023 -3.14029 D4 0.00030 0.00000 -0.00043 -0.00021 -0.00064 -0.00035 D5 -3.11203 0.00002 0.00160 0.00210 0.00370 -3.10832 D6 0.03045 0.00003 0.00148 0.00230 0.00378 0.03423 D7 0.02840 0.00003 0.00123 0.00209 0.00331 0.03171 D8 -3.11231 0.00003 0.00110 0.00229 0.00339 -3.10892 D9 0.00072 -0.00001 0.00071 -0.00016 0.00056 0.00128 D10 3.14136 0.00000 0.00082 -0.00017 0.00065 -3.14118 D11 -3.13994 -0.00001 0.00058 0.00005 0.00063 -3.13930 D12 0.00070 0.00000 0.00069 0.00004 0.00073 0.00143 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006156 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-1.930971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187131 3.764102 -0.070868 2 1 0 -4.773768 4.670107 -0.026176 3 1 0 -4.788175 2.874876 -0.196551 4 6 0 -2.855120 3.753853 0.021530 5 1 0 -2.301718 4.689607 0.149482 6 6 0 -2.010059 2.554303 -0.031536 7 1 0 -0.940599 2.750115 0.095152 8 6 0 -2.450882 1.307493 -0.216701 9 1 0 -3.492678 1.052258 -0.349545 10 1 0 -1.794942 0.449842 -0.249160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080271 0.000000 3 H 1.080635 1.803354 0.000000 4 C 1.335252 2.126737 2.134681 0.000000 5 H 2.111847 2.478360 3.097653 1.094650 0.000000 6 C 2.490945 3.480624 2.801415 1.468287 2.162720 7 H 3.405246 4.288855 3.860634 2.162938 2.370068 8 C 3.011770 4.091366 2.814256 2.490952 3.405148 9 H 2.813188 3.851570 2.241352 2.800499 3.859756 10 H 4.091293 5.170470 3.852662 3.480480 4.288513 6 7 8 9 10 6 C 0.000000 7 H 1.094594 0.000000 8 C 1.335345 2.111721 0.000000 9 H 2.134345 3.097350 1.080801 0.000000 10 H 2.126591 2.477844 1.080220 1.804242 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.505882 -0.510396 -0.005042 2 1 0 2.585269 -0.467775 0.004502 3 1 0 1.120997 -1.519956 -0.025653 4 6 0 0.734044 0.579110 0.006764 5 1 0 1.184454 1.576608 0.026517 6 6 0 -0.734182 0.579061 -0.006561 7 1 0 -1.185019 1.576298 -0.026616 8 6 0 -1.505872 -0.510668 0.004926 9 1 0 -1.119744 -1.519906 0.026703 10 1 0 -2.585191 -0.467915 -0.005973 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7098800 5.8633210 4.5699644 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7015875521 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469123136899E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 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 -0.000008080 -0.000017660 0.000022682 2 1 -0.000022144 0.000045914 -0.000006649 3 1 -0.000022410 -0.000046555 0.000001220 4 6 0.000075298 0.000049844 0.000004111 5 1 -0.000013194 -0.000001118 -0.000035583 6 6 0.000032412 -0.000073446 0.000009049 7 1 -0.000000084 0.000023376 0.000047680 8 6 -0.000071749 0.000179225 -0.000031915 9 1 0.000047388 -0.000083957 0.000016367 10 1 -0.000017437 -0.000075623 -0.000026961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179225 RMS 0.000051564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104983 RMS 0.000034929 Search for a local minimum. Step number 10 out of a maximum of 43 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 3 4 5 6 7 8 9 10 DE= -2.65D-07 DEPred=-1.93D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.37D-03 DXMaxT set to 1.29D+00 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.02259 0.02651 0.02689 0.02740 Eigenvalues --- 0.03537 0.04409 0.12775 0.15506 0.16003 Eigenvalues --- 0.16047 0.16389 0.21430 0.21956 0.27590 Eigenvalues --- 0.32476 0.32554 0.32584 0.34052 0.37327 Eigenvalues --- 0.43528 0.50298 0.78624 0.81677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.54151393D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41605 0.53623 -0.79244 -0.24108 0.08124 Iteration 1 RMS(Cart)= 0.00375097 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04142 0.00005 -0.00015 -0.00002 -0.00016 2.04125 R2 2.04210 0.00005 -0.00015 -0.00002 -0.00017 2.04194 R3 2.52326 0.00005 -0.00002 -0.00010 -0.00011 2.52315 R4 2.06859 -0.00001 0.00009 0.00000 0.00009 2.06868 R5 2.77466 0.00002 0.00005 0.00007 0.00012 2.77478 R6 2.06848 0.00001 0.00002 0.00002 0.00004 2.06852 R7 2.52344 0.00000 0.00007 0.00012 0.00018 2.52362 R8 2.04242 -0.00003 -0.00004 -0.00002 -0.00006 2.04236 R9 2.04132 0.00005 -0.00003 0.00000 -0.00003 2.04129 A1 1.97458 0.00001 -0.00010 -0.00004 -0.00014 1.97444 A2 2.14755 0.00000 0.00005 0.00002 0.00007 2.14762 A3 2.16106 -0.00001 0.00005 0.00002 0.00007 2.16113 A4 2.10117 0.00001 0.00014 0.00011 0.00025 2.10142 A5 2.18697 -0.00004 0.00020 0.00001 0.00021 2.18718 A6 1.99505 0.00003 -0.00034 -0.00012 -0.00046 1.99459 A7 1.99544 -0.00002 0.00016 -0.00004 0.00012 1.99556 A8 2.18685 -0.00002 0.00020 0.00005 0.00025 2.18710 A9 2.10089 0.00004 -0.00036 -0.00001 -0.00036 2.10053 A10 2.16006 0.00008 -0.00058 -0.00021 -0.00079 2.15927 A11 2.14722 0.00002 -0.00039 -0.00013 -0.00052 2.14670 A12 1.97591 -0.00010 0.00097 0.00034 0.00131 1.97722 D1 0.00056 0.00000 -0.00037 0.00004 -0.00033 0.00023 D2 3.14050 0.00001 -0.00095 -0.00010 -0.00106 3.13945 D3 -3.14029 0.00000 -0.00012 -0.00010 -0.00022 -3.14052 D4 -0.00035 0.00001 -0.00071 -0.00024 -0.00095 -0.00130 D5 -3.10832 0.00002 0.00331 0.00388 0.00719 -3.10113 D6 0.03423 0.00003 0.00331 0.00420 0.00751 0.04174 D7 0.03171 0.00003 0.00275 0.00375 0.00651 0.03822 D8 -3.10892 0.00004 0.00276 0.00407 0.00682 -3.10210 D9 0.00128 -0.00002 0.00060 -0.00043 0.00017 0.00145 D10 -3.14118 -0.00002 0.00114 -0.00037 0.00077 -3.14041 D11 -3.13930 -0.00001 0.00060 -0.00010 0.00050 -3.13880 D12 0.00143 -0.00001 0.00114 -0.00004 0.00110 0.00253 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.011161 0.001800 NO RMS Displacement 0.003752 0.001200 NO Predicted change in Energy=-3.231284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187426 3.764161 -0.069459 2 1 0 -4.773801 4.670285 -0.025837 3 1 0 -4.788942 2.874843 -0.191420 4 6 0 -2.855278 3.753881 0.020043 5 1 0 -2.301131 4.689778 0.144061 6 6 0 -2.010368 2.554035 -0.030483 7 1 0 -0.941277 2.749323 0.100243 8 6 0 -2.450586 1.307292 -0.218220 9 1 0 -3.492030 1.053082 -0.355452 10 1 0 -1.794234 0.449874 -0.247848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080184 0.000000 3 H 1.080547 1.803124 0.000000 4 C 1.335191 2.126648 2.134591 0.000000 5 H 2.111982 2.478577 3.097699 1.094697 0.000000 6 C 2.491086 3.480675 2.801659 1.468352 2.162500 7 H 3.405316 4.288849 3.860744 2.163092 2.369913 8 C 3.012466 4.091951 2.815287 2.491254 3.405114 9 H 2.813418 3.851719 2.242253 2.800137 3.859186 10 H 4.091906 5.170974 3.853821 3.480524 4.288045 6 7 8 9 10 6 C 0.000000 7 H 1.094614 0.000000 8 C 1.335442 2.111607 0.000000 9 H 2.133961 3.096972 1.080769 0.000000 10 H 2.126371 2.477129 1.080204 1.804980 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.506214 -0.510202 -0.006142 2 1 0 2.585493 -0.467358 0.004754 3 1 0 1.121773 -1.519753 -0.030532 4 6 0 0.734058 0.578973 0.008300 5 1 0 1.183899 1.576690 0.032086 6 6 0 -0.734204 0.578849 -0.007940 7 1 0 -1.185141 1.575968 -0.032241 8 6 0 -1.506228 -0.510734 0.006016 9 1 0 -1.119597 -1.519634 0.032424 10 1 0 -2.585466 -0.467231 -0.007894 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7162801 5.8612408 4.5691864 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7002516371 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469119072370E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0036 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 -0.000017546 -0.000027897 0.000016322 2 1 -0.000041018 0.000093650 -0.000020905 3 1 -0.000043029 -0.000094672 0.000011722 4 6 0.000221130 0.000009477 0.000030683 5 1 -0.000050577 0.000002252 -0.000041056 6 6 0.000015105 -0.000144771 -0.000039150 7 1 -0.000015340 0.000051081 0.000067248 8 6 -0.000050584 0.000392043 0.000042834 9 1 0.000056912 -0.000171074 -0.000000586 10 1 -0.000075053 -0.000110089 -0.000067112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392043 RMS 0.000103330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213867 RMS 0.000069110 Search for a local minimum. Step number 11 out of a maximum of 43 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 3 4 5 6 7 8 9 10 11 DE= -4.06D-07 DEPred=-3.23D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.43D-02 DXMaxT set to 1.29D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.02143 0.02683 0.02689 0.02814 Eigenvalues --- 0.03545 0.04531 0.12460 0.15525 0.16003 Eigenvalues --- 0.16048 0.16401 0.21510 0.22080 0.28582 Eigenvalues --- 0.32475 0.32553 0.32589 0.34230 0.37274 Eigenvalues --- 0.45161 0.56502 0.80446 0.95570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.26130338D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13101 -1.98884 1.57311 -0.57749 -0.13779 Iteration 1 RMS(Cart)= 0.00705446 RMS(Int)= 0.00002209 Iteration 2 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04125 0.00010 -0.00017 -0.00002 -0.00019 2.04106 R2 2.04194 0.00010 -0.00017 -0.00003 -0.00020 2.04174 R3 2.52315 0.00010 -0.00008 -0.00006 -0.00015 2.52300 R4 2.06868 -0.00003 0.00009 0.00003 0.00012 2.06880 R5 2.77478 -0.00005 0.00009 0.00019 0.00028 2.77506 R6 2.06852 0.00000 0.00002 0.00005 0.00007 2.06859 R7 2.52362 -0.00008 0.00014 0.00012 0.00026 2.52388 R8 2.04236 -0.00001 -0.00003 -0.00013 -0.00016 2.04220 R9 2.04129 0.00004 -0.00007 0.00011 0.00004 2.04133 A1 1.97444 0.00002 -0.00014 -0.00008 -0.00022 1.97422 A2 2.14762 -0.00001 0.00007 0.00005 0.00011 2.14773 A3 2.16113 -0.00001 0.00008 0.00003 0.00011 2.16124 A4 2.10142 0.00000 0.00020 0.00027 0.00047 2.10188 A5 2.18718 -0.00008 0.00023 0.00002 0.00025 2.18743 A6 1.99459 0.00009 -0.00044 -0.00029 -0.00073 1.99386 A7 1.99556 -0.00002 0.00014 -0.00002 0.00012 1.99568 A8 2.18710 -0.00007 0.00024 0.00012 0.00035 2.18745 A9 2.10053 0.00010 -0.00038 -0.00010 -0.00048 2.10005 A10 2.15927 0.00015 -0.00084 -0.00026 -0.00110 2.15816 A11 2.14670 0.00006 -0.00047 -0.00025 -0.00072 2.14598 A12 1.97722 -0.00021 0.00132 0.00050 0.00182 1.97904 D1 0.00023 0.00001 -0.00046 -0.00003 -0.00049 -0.00026 D2 3.13945 0.00003 -0.00126 -0.00031 -0.00157 3.13788 D3 -3.14052 0.00001 0.00006 -0.00031 -0.00026 -3.14077 D4 -0.00130 0.00003 -0.00075 -0.00059 -0.00134 -0.00263 D5 -3.10113 0.00003 0.00642 0.00714 0.01356 -3.08758 D6 0.04174 0.00003 0.00663 0.00769 0.01432 0.05606 D7 0.03822 0.00004 0.00566 0.00688 0.01253 0.05075 D8 -3.10210 0.00005 0.00587 0.00742 0.01330 -3.08880 D9 0.00145 -0.00001 0.00029 -0.00089 -0.00060 0.00085 D10 -3.14041 -0.00004 0.00088 -0.00014 0.00074 -3.13967 D11 -3.13880 -0.00001 0.00052 -0.00032 0.00021 -3.13859 D12 0.00253 -0.00004 0.00111 0.00044 0.00154 0.00408 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.020208 0.001800 NO RMS Displacement 0.007056 0.001200 NO Predicted change in Energy=-5.565052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187915 3.764244 -0.066834 2 1 0 -4.773876 4.670629 -0.025653 3 1 0 -4.790241 2.874631 -0.181472 4 6 0 -2.855498 3.753993 0.017368 5 1 0 -2.300064 4.690178 0.133780 6 6 0 -2.010901 2.553552 -0.028320 7 1 0 -0.942581 2.747933 0.110143 8 6 0 -2.450056 1.307067 -0.221159 9 1 0 -3.490751 1.054459 -0.366145 10 1 0 -1.793190 0.449868 -0.246081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080083 0.000000 3 H 1.080440 1.802820 0.000000 4 C 1.335114 2.126557 2.134490 0.000000 5 H 2.112245 2.479021 3.097834 1.094760 0.000000 6 C 2.491314 3.480811 2.802013 1.468499 2.162189 7 H 3.405349 4.288825 3.860774 2.163334 2.369733 8 C 3.013585 4.092910 2.816966 2.491732 3.404985 9 H 2.813994 3.852147 2.244060 2.799664 3.858253 10 H 4.092911 5.171837 3.855640 3.480682 4.287358 6 7 8 9 10 6 C 0.000000 7 H 1.094652 0.000000 8 C 1.335578 2.111477 0.000000 9 H 2.133392 3.096429 1.080684 0.000000 10 H 2.126101 2.476193 1.080223 1.806006 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.506744 -0.509906 -0.008183 2 1 0 2.585877 -0.466780 0.005689 3 1 0 1.122976 -1.519390 -0.040075 4 6 0 0.734100 0.578752 0.011151 5 1 0 1.182976 1.576755 0.042786 6 6 0 -0.734237 0.578506 -0.010649 7 1 0 -1.185203 1.575425 -0.043010 8 6 0 -1.506796 -0.510791 0.008146 9 1 0 -1.119557 -1.519122 0.042677 10 1 0 -2.585934 -0.466254 -0.010860 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7258357 5.8577619 4.5679585 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6976582836 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469110728953E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0036 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 -0.000021069 -0.000039656 0.000012569 2 1 -0.000059486 0.000152315 -0.000043865 3 1 -0.000064410 -0.000154891 0.000030434 4 6 0.000430482 -0.000083339 0.000071011 5 1 -0.000111596 0.000008167 -0.000049081 6 6 -0.000020350 -0.000219589 -0.000126003 7 1 -0.000043279 0.000087810 0.000090054 8 6 -0.000000178 0.000684104 0.000193768 9 1 0.000054841 -0.000294606 -0.000051781 10 1 -0.000164957 -0.000140314 -0.000127106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684104 RMS 0.000183976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364671 RMS 0.000124265 Search for a local minimum. Step number 12 out of a maximum of 43 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 3 4 5 6 7 8 9 10 11 12 DE= -8.34D-07 DEPred=-5.57D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.72D-02 DXMaxT set to 1.29D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.02087 0.02682 0.02691 0.02863 Eigenvalues --- 0.03562 0.04649 0.12348 0.15525 0.16003 Eigenvalues --- 0.16049 0.16419 0.21598 0.22235 0.29228 Eigenvalues --- 0.32482 0.32553 0.32589 0.34105 0.37239 Eigenvalues --- 0.45774 0.63520 0.80192 1.48640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.18776111D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83260 1.28931 0.00000 0.00000 -1.12191 Iteration 1 RMS(Cart)= 0.01431627 RMS(Int)= 0.00009090 Iteration 2 RMS(Cart)= 0.00014630 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04106 0.00016 -0.00038 0.00002 -0.00036 2.04070 R2 2.04174 0.00016 -0.00039 0.00000 -0.00039 2.04135 R3 2.52300 0.00014 -0.00024 -0.00006 -0.00030 2.52270 R4 2.06880 -0.00005 0.00022 0.00007 0.00029 2.06908 R5 2.77506 -0.00020 0.00007 0.00054 0.00061 2.77567 R6 2.06859 -0.00002 0.00007 0.00010 0.00017 2.06876 R7 2.52388 -0.00020 0.00040 0.00010 0.00050 2.52438 R8 2.04220 0.00002 0.00000 -0.00033 -0.00033 2.04186 R9 2.04133 0.00001 -0.00021 0.00024 0.00003 2.04136 A1 1.97422 0.00004 -0.00028 -0.00022 -0.00049 1.97372 A2 2.14773 -0.00001 0.00013 0.00013 0.00026 2.14799 A3 2.16124 -0.00003 0.00015 0.00009 0.00024 2.16147 A4 2.10188 -0.00003 0.00036 0.00065 0.00101 2.10289 A5 2.18743 -0.00015 0.00049 0.00008 0.00056 2.18800 A6 1.99386 0.00018 -0.00085 -0.00072 -0.00158 1.99228 A7 1.99568 -0.00003 0.00032 -0.00005 0.00027 1.99594 A8 2.18745 -0.00015 0.00047 0.00027 0.00074 2.18819 A9 2.10005 0.00018 -0.00079 -0.00022 -0.00101 2.09904 A10 2.15816 0.00025 -0.00181 -0.00075 -0.00256 2.15560 A11 2.14598 0.00011 -0.00107 -0.00047 -0.00154 2.14444 A12 1.97904 -0.00036 0.00289 0.00121 0.00410 1.98314 D1 -0.00026 0.00003 -0.00085 -0.00032 -0.00117 -0.00143 D2 3.13788 0.00006 -0.00242 -0.00090 -0.00333 3.13455 D3 -3.14077 0.00002 -0.00017 -0.00053 -0.00069 -3.14146 D4 -0.00263 0.00006 -0.00174 -0.00111 -0.00285 -0.00548 D5 -3.08758 0.00003 0.01192 0.01559 0.02751 -3.06007 D6 0.05606 0.00003 0.01220 0.01701 0.02921 0.08527 D7 0.05075 0.00007 0.01044 0.01504 0.02548 0.07623 D8 -3.08880 0.00007 0.01072 0.01646 0.02718 -3.06162 D9 0.00085 0.00002 0.00150 -0.00305 -0.00155 -0.00070 D10 -3.13967 -0.00008 0.00214 -0.00069 0.00145 -3.13823 D11 -3.13859 0.00002 0.00180 -0.00155 0.00024 -3.13835 D12 0.00408 -0.00008 0.00243 0.00081 0.00324 0.00731 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.040736 0.001800 NO RMS Displacement 0.014324 0.001200 NO Predicted change in Energy=-9.249959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.188955 3.764527 -0.061507 2 1 0 -4.774032 4.671462 -0.025171 3 1 0 -4.792961 2.874521 -0.161369 4 6 0 -2.856063 3.754090 0.011927 5 1 0 -2.297935 4.690651 0.112822 6 6 0 -2.012095 2.552478 -0.023911 7 1 0 -0.945507 2.745071 0.130230 8 6 0 -2.448797 1.306504 -0.227184 9 1 0 -3.487865 1.057372 -0.387702 10 1 0 -1.790863 0.449880 -0.242507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079892 0.000000 3 H 1.080234 1.802194 0.000000 4 C 1.334954 2.126395 2.134303 0.000000 5 H 2.112830 2.480014 3.098171 1.094912 0.000000 6 C 2.491825 3.481148 2.802824 1.468821 2.161523 7 H 3.405291 4.288675 3.860659 2.163871 2.369525 8 C 3.016202 4.095177 2.821013 2.492733 3.404529 9 H 2.815425 3.853219 2.248674 2.798422 3.855798 10 H 4.095179 5.173808 3.859801 3.480976 4.285735 6 7 8 9 10 6 C 0.000000 7 H 1.094743 0.000000 8 C 1.335844 2.111184 0.000000 9 H 2.132038 3.095184 1.080507 0.000000 10 H 2.125476 2.474159 1.080239 1.808299 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.507993 -0.509176 -0.012309 2 1 0 2.586814 -0.465370 0.007511 3 1 0 1.125844 -1.518461 -0.059342 4 6 0 0.734133 0.578200 0.016940 5 1 0 1.180761 1.576743 0.064588 6 6 0 -0.734315 0.577670 -0.016186 7 1 0 -1.185223 1.574050 -0.064875 8 6 0 -1.508107 -0.510862 0.012501 9 1 0 -1.119481 -1.517779 0.063335 10 1 0 -2.586937 -0.464175 -0.016889 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7487786 5.8495821 4.5653187 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6917841497 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000007 -0.000114 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469108999331E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0036 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 -0.000025006 -0.000068715 0.000005737 2 1 -0.000090443 0.000266523 -0.000095918 3 1 -0.000101118 -0.000274489 0.000074759 4 6 0.000870679 -0.000270492 0.000153664 5 1 -0.000247013 0.000013752 -0.000060637 6 6 -0.000072913 -0.000346438 -0.000313831 7 1 -0.000107210 0.000170792 0.000136772 8 6 0.000075053 0.001304035 0.000529775 9 1 0.000053568 -0.000576905 -0.000169323 10 1 -0.000355596 -0.000218061 -0.000260998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304035 RMS 0.000364288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706336 RMS 0.000249785 Search for a local minimum. Step number 13 out of a maximum of 43 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 3 4 5 6 7 8 9 10 11 12 13 DE= -1.73D-07 DEPred=-9.25D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.54D-02 DXMaxT set to 1.29D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.02098 0.02679 0.02694 0.02858 Eigenvalues --- 0.03559 0.04654 0.11858 0.15526 0.16003 Eigenvalues --- 0.16047 0.16409 0.20832 0.22079 0.27503 Eigenvalues --- 0.32486 0.32553 0.32587 0.33921 0.37109 Eigenvalues --- 0.41319 0.58219 0.78888 0.86659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.78085785D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72741 -4.68602 0.00000 2.95860 0.00000 Iteration 1 RMS(Cart)= 0.01841906 RMS(Int)= 0.00015018 Iteration 2 RMS(Cart)= 0.00023430 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04070 0.00027 0.00042 -0.00049 -0.00007 2.04063 R2 2.04135 0.00028 0.00042 -0.00051 -0.00009 2.04126 R3 2.52270 0.00022 0.00025 -0.00056 -0.00031 2.52238 R4 2.06908 -0.00012 -0.00012 0.00028 0.00016 2.06925 R5 2.77567 -0.00050 -0.00014 0.00061 0.00048 2.77615 R6 2.06876 -0.00006 -0.00003 0.00020 0.00017 2.06893 R7 2.52438 -0.00042 -0.00044 0.00042 -0.00002 2.52436 R8 2.04186 0.00011 0.00008 -0.00064 -0.00056 2.04130 R9 2.04136 -0.00004 0.00004 0.00037 0.00040 2.04176 A1 1.97372 0.00009 0.00022 -0.00038 -0.00016 1.97356 A2 2.14799 -0.00003 -0.00010 0.00028 0.00017 2.14816 A3 2.16147 -0.00006 -0.00012 0.00010 -0.00001 2.16146 A4 2.10289 -0.00008 -0.00039 0.00132 0.00093 2.10382 A5 2.18800 -0.00030 -0.00040 0.00025 -0.00015 2.18785 A6 1.99228 0.00038 0.00079 -0.00158 -0.00079 1.99149 A7 1.99594 -0.00005 -0.00025 0.00049 0.00023 1.99618 A8 2.18819 -0.00032 -0.00048 0.00067 0.00019 2.18839 A9 2.09904 0.00037 0.00073 -0.00117 -0.00043 2.09861 A10 2.15560 0.00049 0.00117 -0.00204 -0.00086 2.15474 A11 2.14444 0.00022 0.00100 -0.00218 -0.00117 2.14326 A12 1.98314 -0.00071 -0.00218 0.00421 0.00203 1.98517 D1 -0.00143 0.00006 0.00038 -0.00105 -0.00067 -0.00210 D2 3.13455 0.00013 0.00202 -0.00419 -0.00217 3.13238 D3 -3.14146 0.00005 0.00022 -0.00026 -0.00004 -3.14150 D4 -0.00548 0.00012 0.00185 -0.00340 -0.00154 -0.00702 D5 -3.06007 0.00005 -0.01387 0.04843 0.03457 -3.02550 D6 0.08527 0.00004 -0.01414 0.05034 0.03620 0.12147 D7 0.07623 0.00011 -0.01232 0.04547 0.03315 0.10938 D8 -3.06162 0.00010 -0.01258 0.04738 0.03479 -3.02683 D9 -0.00070 0.00010 -0.00139 0.00103 -0.00036 -0.00106 D10 -3.13823 -0.00016 -0.00195 0.00300 0.00105 -3.13718 D11 -3.13835 0.00009 -0.00168 0.00304 0.00136 -3.13698 D12 0.00731 -0.00017 -0.00224 0.00501 0.00278 0.01009 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.052866 0.001800 NO RMS Displacement 0.018424 0.001200 NO Predicted change in Energy=-2.733115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.189702 3.764552 -0.054595 2 1 0 -4.774106 4.672154 -0.026004 3 1 0 -4.795078 2.873516 -0.134445 4 6 0 -2.856309 3.754407 0.005576 5 1 0 -2.295816 4.691624 0.086174 6 6 0 -2.013448 2.551411 -0.018134 7 1 0 -0.949426 2.741739 0.155909 8 6 0 -2.447705 1.306781 -0.234407 9 1 0 -3.483747 1.060581 -0.415677 10 1 0 -1.789736 0.449791 -0.238769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079855 0.000000 3 H 1.080187 1.802027 0.000000 4 C 1.334788 2.126312 2.134104 0.000000 5 H 2.113310 2.480904 3.098468 1.095000 0.000000 6 C 2.491811 3.481214 2.802632 1.469074 2.161278 7 H 3.404386 4.288097 3.858849 2.164325 2.370586 8 C 3.017868 4.096500 2.823971 2.493075 3.403381 9 H 2.817838 3.854910 2.255086 2.797826 3.853246 10 H 4.096511 5.174949 3.862307 3.481059 4.284256 6 7 8 9 10 6 C 0.000000 7 H 1.094833 0.000000 8 C 1.335836 2.110993 0.000000 9 H 2.131289 3.094477 1.080211 0.000000 10 H 2.124979 2.472836 1.080451 1.809430 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.508765 -0.508573 -0.017520 2 1 0 2.587344 -0.464767 0.011393 3 1 0 1.127638 -1.517030 -0.085045 4 6 0 0.734124 0.577643 0.024001 5 1 0 1.178836 1.575921 0.092535 6 6 0 -0.734193 0.576890 -0.023142 7 1 0 -1.184511 1.572407 -0.092551 8 6 0 -1.508895 -0.510591 0.017848 9 1 0 -1.120622 -1.516003 0.090281 10 1 0 -2.587485 -0.462746 -0.023734 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7667808 5.8436416 4.5648417 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6887348839 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000011 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469036842773E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0036 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 -0.000129148 -0.000065585 0.000016006 2 1 -0.000094865 0.000294509 -0.000131188 3 1 -0.000114406 -0.000307559 0.000116002 4 6 0.001213057 -0.000393063 0.000151680 5 1 -0.000331140 0.000005379 -0.000064677 6 6 -0.000052190 -0.000231462 -0.000379577 7 1 -0.000171045 0.000224315 0.000186802 8 6 0.000221086 0.001404910 0.000707184 9 1 -0.000036004 -0.000725312 -0.000241555 10 1 -0.000505346 -0.000206131 -0.000360678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404910 RMS 0.000442323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882463 RMS 0.000312795 Search for a local minimum. Step number 14 out of a maximum of 43 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.22D-06 DEPred=-2.73D-06 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 2.1624D+00 2.0877D-01 Trust test= 2.64D+00 RLast= 6.96D-02 DXMaxT set to 1.29D+00 ITU= 1 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- -0.03012 0.00006 0.02068 0.02676 0.02690 Eigenvalues --- 0.03251 0.03568 0.05472 0.11647 0.15512 Eigenvalues --- 0.16005 0.16057 0.16442 0.21679 0.22515 Eigenvalues --- 0.30691 0.32457 0.32553 0.32555 0.33550 Eigenvalues --- 0.37307 0.48175 0.71379 0.81083 Eigenvalue 2 is 6.13D-05 Eigenvector: D6 D5 D8 D7 A12 1 -0.53126 -0.49502 -0.47895 -0.44271 -0.09073 D2 D12 D4 A10 D10 1 0.08968 -0.08790 0.08292 0.05115 -0.04980 Use linear search instead of GDIIS. RFO step: Lambda=-3.01923345D-02 EMin=-3.01155727D-02 I= 1 Eig= -3.01D-02 Dot1= -9.13D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.13D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.62D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16518974 RMS(Int)= 0.01753967 Iteration 2 RMS(Cart)= 0.01939014 RMS(Int)= 0.00241549 Iteration 3 RMS(Cart)= 0.00030913 RMS(Int)= 0.00239531 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00239531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04063 0.00030 0.00000 0.04922 0.04922 2.08985 R2 2.04126 0.00031 0.00000 0.05084 0.05084 2.09209 R3 2.52238 0.00034 0.00000 0.02723 0.02723 2.54961 R4 2.06925 -0.00017 0.00000 -0.02210 -0.02210 2.04715 R5 2.77615 -0.00069 0.00000 -0.07487 -0.07487 2.70128 R6 2.06893 -0.00010 0.00000 -0.01428 -0.01428 2.05466 R7 2.52436 -0.00035 0.00000 -0.06006 -0.06006 2.46431 R8 2.04130 0.00024 0.00000 0.03502 0.03502 2.07632 R9 2.04176 -0.00014 0.00000 -0.02264 -0.02264 2.01912 A1 1.97356 0.00010 0.00000 0.03904 0.03904 2.01260 A2 2.14816 -0.00004 0.00000 -0.01522 -0.01522 2.13294 A3 2.16146 -0.00006 0.00000 -0.02383 -0.02383 2.13763 A4 2.10382 -0.00013 0.00000 -0.06669 -0.06731 2.03651 A5 2.18785 -0.00035 0.00000 -0.08383 -0.08460 2.10325 A6 1.99149 0.00047 0.00000 0.15093 0.14997 2.14147 A7 1.99618 -0.00008 0.00000 -0.02225 -0.02237 1.97380 A8 2.18839 -0.00040 0.00000 -0.10272 -0.10286 2.08552 A9 2.09861 0.00048 0.00000 0.12511 0.12493 2.22354 A10 2.15474 0.00057 0.00000 0.16228 0.15541 2.31015 A11 2.14326 0.00031 0.00000 0.11618 0.10929 2.25256 A12 1.98517 -0.00088 0.00000 -0.27733 -0.28435 1.70083 D1 -0.00210 0.00009 0.00000 0.08206 0.08431 0.08221 D2 3.13238 0.00016 0.00000 0.15906 0.15681 -2.99400 D3 -3.14150 0.00008 0.00000 0.08461 0.08686 -3.05464 D4 -0.00702 0.00015 0.00000 0.16161 0.15936 0.15233 D5 -3.02550 0.00008 0.00000 0.04452 0.04162 -2.98388 D6 0.12147 0.00006 0.00000 0.01241 0.01112 0.13259 D7 0.10938 0.00014 0.00000 0.11646 0.11776 0.22714 D8 -3.02683 0.00013 0.00000 0.08435 0.08726 -2.93957 D9 -0.00106 0.00013 0.00000 0.13021 0.13037 0.12931 D10 -3.13718 -0.00021 0.00000 -0.13754 -0.13632 3.00969 D11 -3.13698 0.00012 0.00000 0.09682 0.09561 -3.04138 D12 0.01009 -0.00023 0.00000 -0.17092 -0.17109 -0.16100 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.487149 0.001800 NO RMS Displacement 0.174524 0.001200 NO Predicted change in Energy=-6.326238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.112890 3.670015 -0.039055 2 1 0 -4.758752 4.557341 -0.175197 3 1 0 -4.646796 2.703228 0.037830 4 6 0 -2.768855 3.763133 0.033256 5 1 0 -2.349567 4.762004 0.030413 6 6 0 -1.958566 2.585530 0.028544 7 1 0 -0.912686 2.786695 0.247267 8 6 0 -2.512124 1.426248 -0.195499 9 1 0 -3.527314 1.137161 -0.500544 10 1 0 -2.047523 0.475200 -0.341387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105902 0.000000 3 H 1.107089 1.869666 0.000000 4 C 1.349196 2.152652 2.156405 0.000000 5 H 2.075228 2.426589 3.084782 1.083307 0.000000 6 C 2.412839 3.430830 2.690822 1.429455 2.211318 7 H 3.332197 4.255101 3.740910 2.108221 2.452243 8 C 2.760692 3.853764 2.498388 2.362048 3.347347 9 H 2.640308 3.649647 1.998913 2.784947 3.848180 10 H 3.816279 4.903290 3.444434 3.386912 4.313485 6 7 8 9 10 6 C 0.000000 7 H 1.087277 0.000000 8 C 1.304054 2.145941 0.000000 9 H 2.199699 3.180638 1.098741 0.000000 10 H 2.144353 2.641472 1.068470 1.628896 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.385431 -0.546328 -0.030940 2 1 0 2.475458 -0.600707 0.147678 3 1 0 0.894566 -1.511814 -0.260144 4 6 0 0.705189 0.617620 0.022224 5 1 0 1.290554 1.516780 0.171933 6 6 0 -0.723081 0.626681 -0.035252 7 1 0 -1.139281 1.625627 -0.140403 8 6 0 -1.374596 -0.502036 0.010399 9 1 0 -1.051957 -1.536195 0.193844 10 1 0 -2.426995 -0.669317 0.088506 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0254288 6.7210764 4.9879585 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.5249663451 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001826 -0.001608 0.005708 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.616906624940E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0047 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 -0.006064900 0.007310654 0.001965923 2 1 0.006280701 -0.012185398 0.004480542 3 1 0.003311552 0.013466670 -0.003102580 4 6 -0.045398309 0.027114572 -0.005842526 5 1 0.010253564 0.000633467 0.000050945 6 6 0.023597083 0.018942281 0.013787629 7 1 0.005559042 -0.008352955 -0.000366646 8 6 -0.012988368 -0.058354064 -0.026899877 9 1 -0.000914305 0.016545082 0.008001864 10 1 0.016363941 -0.005120310 0.007924727 ------------------------------------------------------------------- Cartesian Forces: Max 0.058354064 RMS 0.017925183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047851653 RMS 0.015185904 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 14 ITU= 0 1 0 0 0 0 0 0 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 -0.96996. Iteration 1 RMS(Cart)= 0.16862182 RMS(Int)= 0.01738064 Iteration 2 RMS(Cart)= 0.01975914 RMS(Int)= 0.00030155 Iteration 3 RMS(Cart)= 0.00031771 RMS(Int)= 0.00006905 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08985 -0.01400 -0.04774 0.00000 -0.04774 2.04211 R2 2.09209 -0.01357 -0.04931 0.00000 -0.04931 2.04278 R3 2.54961 -0.00429 -0.02641 0.00000 -0.02641 2.52320 R4 2.04715 0.00455 0.02143 0.00000 0.02143 2.06859 R5 2.70128 0.04785 0.07262 0.00000 0.07262 2.77390 R6 2.05466 0.00373 0.01385 0.00000 0.01385 2.06851 R7 2.46431 0.04256 0.05825 0.00000 0.05825 2.52256 R8 2.07632 -0.00573 -0.03397 0.00000 -0.03397 2.04235 R9 2.01912 0.01059 0.02196 0.00000 0.02196 2.04108 A1 2.01260 -0.00415 -0.03787 0.00000 -0.03787 1.97473 A2 2.13294 0.00030 0.01476 0.00000 0.01476 2.14770 A3 2.13763 0.00385 0.02311 0.00000 0.02311 2.16075 A4 2.03651 -0.00211 0.06529 0.00000 0.06532 2.10183 A5 2.10325 0.02311 0.08206 0.00000 0.08208 2.18533 A6 2.14147 -0.02082 -0.14547 0.00000 -0.14545 1.99602 A7 1.97380 -0.00331 0.02170 0.00000 0.02171 1.99551 A8 2.08552 0.02574 0.09977 0.00000 0.09978 2.18530 A9 2.22354 -0.02241 -0.12118 0.00000 -0.12117 2.10237 A10 2.31015 -0.01299 -0.15074 0.00000 -0.15054 2.15960 A11 2.25256 -0.00682 -0.10601 0.00000 -0.10581 2.14675 A12 1.70083 0.02069 0.27581 0.00000 0.27601 1.97683 D1 0.08221 -0.00132 -0.08178 0.00000 -0.08184 0.00037 D2 -2.99400 -0.00352 -0.15210 0.00000 -0.15204 3.13715 D3 -3.05464 -0.00046 -0.08425 0.00000 -0.08431 -3.13896 D4 0.15233 -0.00266 -0.15457 0.00000 -0.15451 -0.00218 D5 -2.98388 0.00203 -0.04037 0.00000 -0.04028 -3.02416 D6 0.13259 0.00235 -0.01078 0.00000 -0.01074 0.12185 D7 0.22714 -0.00116 -0.11423 0.00000 -0.11427 0.11288 D8 -2.93957 -0.00084 -0.08464 0.00000 -0.08472 -3.02430 D9 0.12931 -0.00425 -0.12646 0.00000 -0.12648 0.00283 D10 3.00969 0.00432 0.13223 0.00000 0.13221 -3.14129 D11 -3.04138 -0.00342 -0.09273 0.00000 -0.09271 -3.13409 D12 -0.16100 0.00515 0.16595 0.00000 0.16597 0.00497 Item Value Threshold Converged? Maximum Force 0.047852 0.000450 NO RMS Force 0.015186 0.000300 NO Maximum Displacement 0.472418 0.001800 NO RMS Displacement 0.169330 0.001200 NO Predicted change in Energy=-2.799914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187306 3.762031 -0.053981 2 1 0 -4.773453 4.669576 -0.030035 3 1 0 -4.790771 2.868364 -0.129732 4 6 0 -2.853493 3.754707 0.006859 5 1 0 -2.296980 4.694057 0.085406 6 6 0 -2.011787 2.552349 -0.016528 7 1 0 -0.948298 2.742770 0.159235 8 6 0 -2.449941 1.310249 -0.233593 9 1 0 -3.485514 1.062943 -0.419299 10 1 0 -1.797531 0.449508 -0.242704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080638 0.000000 3 H 1.080995 1.804052 0.000000 4 C 1.335220 2.127109 2.134785 0.000000 5 H 2.112211 2.479284 3.098134 1.094648 0.000000 6 C 2.489502 3.479890 2.799184 1.467884 2.163017 7 H 3.402283 4.287216 3.855370 2.162638 2.373166 8 C 3.010305 4.089648 2.813893 2.489186 3.402252 9 H 2.812659 3.849431 2.246573 2.797617 3.853873 10 H 4.088943 5.168202 3.850080 3.478747 4.286409 6 7 8 9 10 6 C 0.000000 7 H 1.094606 0.000000 8 C 1.334881 2.112194 0.000000 9 H 2.133642 3.097417 1.080768 0.000000 10 H 2.125794 2.478266 1.080091 1.804654 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.505151 -0.509844 -0.017842 2 1 0 2.584491 -0.468777 0.015592 3 1 0 1.120340 -1.517437 -0.090134 4 6 0 0.733283 0.578866 0.023929 5 1 0 1.182558 1.574536 0.094983 6 6 0 -0.733831 0.578526 -0.023599 7 1 0 -1.183054 1.574203 -0.094219 8 6 0 -1.504946 -0.510325 0.017548 9 1 0 -1.118695 -1.516834 0.093754 10 1 0 -2.583588 -0.469036 -0.020191 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081732 5.8669034 4.5763761 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7110696369 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000029 0.000189 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001821 0.001579 -0.005519 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468901349041E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0036 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 -0.000245810 0.000098696 0.000066537 2 1 0.000084058 -0.000124989 -0.000054943 3 1 0.000055742 0.000117658 0.000078924 4 6 -0.000173940 0.000370050 -0.000024324 5 1 -0.000012147 -0.000032716 -0.000063287 6 6 0.000410152 0.000314305 0.000038147 7 1 -0.000015796 -0.000046579 0.000163871 8 6 -0.000101222 -0.000329195 -0.000160758 9 1 0.000022413 -0.000168461 0.000029319 10 1 -0.000023449 -0.000198769 -0.000073486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410152 RMS 0.000164710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714908 RMS 0.000183780 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 14 16 ITU= 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00123 0.00018 0.02564 0.02666 0.02688 Eigenvalues --- 0.03454 0.04064 0.08864 0.13397 0.14614 Eigenvalues --- 0.16000 0.16041 0.16455 0.21732 0.22897 Eigenvalues --- 0.27279 0.32436 0.32513 0.32554 0.33636 Eigenvalues --- 0.37264 0.44263 0.49847 0.81052 RFO step: Lambda=-1.25126643D-03 EMin=-1.22675998D-03 I= 1 Eig= -1.23D-03 Dot1= -1.04D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.04D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.10D-05. Quartic linear search produced a step of -0.01173. Iteration 1 RMS(Cart)= 0.14447792 RMS(Int)= 0.02619742 Iteration 2 RMS(Cart)= 0.03834107 RMS(Int)= 0.00086932 Iteration 3 RMS(Cart)= 0.00090200 RMS(Int)= 0.00050593 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04211 -0.00015 -0.00002 -0.02479 -0.02480 2.01731 R2 2.04278 -0.00013 -0.00002 -0.02313 -0.02315 2.01963 R3 2.52320 0.00010 -0.00001 -0.05156 -0.05157 2.47163 R4 2.06859 -0.00004 0.00001 -0.00845 -0.00844 2.06014 R5 2.77390 0.00052 0.00003 -0.00491 -0.00488 2.76902 R6 2.06851 0.00000 0.00001 -0.00456 -0.00455 2.06395 R7 2.52256 0.00071 0.00002 0.00153 0.00155 2.52411 R8 2.04235 0.00001 -0.00001 -0.00303 -0.00304 2.03931 R9 2.04108 0.00014 0.00001 0.00755 0.00756 2.04863 A1 1.97473 -0.00001 -0.00001 0.01508 0.01484 1.98958 A2 2.14770 -0.00001 0.00001 -0.00648 -0.00671 2.14100 A3 2.16075 0.00003 0.00001 -0.00867 -0.00889 2.15186 A4 2.10183 -0.00009 0.00002 -0.01539 -0.01564 2.08619 A5 2.18533 0.00019 0.00003 -0.00012 -0.00037 2.18496 A6 1.99602 -0.00010 -0.00005 0.01533 0.01499 2.01101 A7 1.99551 -0.00008 0.00001 0.01487 0.01470 2.01021 A8 2.18530 0.00021 0.00004 0.00769 0.00755 2.19285 A9 2.10237 -0.00014 -0.00004 -0.02242 -0.02263 2.07973 A10 2.15960 0.00012 -0.00006 0.02652 0.02489 2.18449 A11 2.14675 0.00009 -0.00004 -0.01912 -0.02074 2.12601 A12 1.97683 -0.00021 0.00010 -0.00761 -0.00909 1.96774 D1 0.00037 0.00004 -0.00003 0.00490 0.00469 0.00506 D2 3.13715 0.00005 -0.00006 -0.04173 -0.04160 3.09555 D3 -3.13896 0.00006 -0.00003 0.04684 0.04662 -3.09233 D4 -0.00218 0.00006 -0.00006 0.00021 0.00033 -0.00184 D5 -3.02416 0.00011 -0.00002 0.30015 0.30049 -2.72367 D6 0.12185 0.00010 0.00000 0.26553 0.26553 0.38738 D7 0.11288 0.00011 -0.00004 0.25594 0.25590 0.36877 D8 -3.02430 0.00011 -0.00003 0.22132 0.22093 -2.80337 D9 0.00283 -0.00003 -0.00005 0.19725 0.19696 0.19979 D10 -3.14129 -0.00003 0.00005 0.08499 0.08493 -3.05636 D11 -3.13409 -0.00004 -0.00003 0.16055 0.16063 -2.97346 D12 0.00497 -0.00004 0.00006 0.04830 0.04860 0.05357 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.616517 0.001800 NO RMS Displacement 0.176820 0.001200 NO Predicted change in Energy=-3.222179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.179473 3.774917 0.007938 2 1 0 -4.743077 4.681463 -0.002474 3 1 0 -4.774803 2.894305 0.118926 4 6 0 -2.873528 3.754650 -0.061208 5 1 0 -2.324343 4.694029 -0.127974 6 6 0 -2.043104 2.549118 0.003552 7 1 0 -1.015413 2.710169 0.336429 8 6 0 -2.450477 1.307587 -0.273481 9 1 0 -3.386488 1.051429 -0.745546 10 1 0 -1.804367 0.448890 -0.130534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067513 0.000000 3 H 1.068744 1.791558 0.000000 4 C 1.307932 2.087498 2.094633 0.000000 5 H 2.074789 2.422021 3.050364 1.090181 0.000000 6 C 2.463062 3.440463 2.755838 1.465300 2.167265 7 H 3.354530 4.230406 3.770176 2.168328 2.421707 8 C 3.025945 4.088093 2.841505 2.492419 3.391913 9 H 2.934953 3.945838 2.463924 2.835286 3.844227 10 H 4.089347 5.154327 3.855615 3.475048 4.276866 6 7 8 9 10 6 C 0.000000 7 H 1.092197 0.000000 8 C 1.335702 2.097293 0.000000 9 H 2.146834 3.089350 1.079156 0.000000 10 H 2.118002 2.440059 1.084090 1.801222 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.502422 -0.505717 -0.061297 2 1 0 2.566293 -0.466473 0.017576 3 1 0 1.120432 -1.472377 -0.310023 4 6 0 0.744040 0.549487 0.087325 5 1 0 1.203089 1.516029 0.296049 6 6 0 -0.713394 0.569845 -0.062928 7 1 0 -1.141497 1.543897 -0.309597 8 6 0 -1.521660 -0.488217 0.043430 9 1 0 -1.231887 -1.455985 0.422949 10 1 0 -2.584873 -0.417480 -0.156134 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4449559 5.7920609 4.6180260 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8724441472 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000445 0.000722 0.006357 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.491778426904E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0037 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 -0.031759439 -0.001315732 0.003996715 2 1 -0.006488585 0.006093115 -0.000913656 3 1 -0.006550742 -0.005809606 -0.000373883 4 6 0.037938479 0.001159275 -0.002981014 5 1 0.005027127 0.002075462 -0.001774658 6 6 0.000056334 -0.004972020 0.002500688 7 1 0.000665172 0.002168546 0.002703721 8 6 0.004838897 -0.000642232 -0.007455242 9 1 -0.002618314 0.001029944 0.004897895 10 1 -0.001108927 0.000213249 -0.000600566 ------------------------------------------------------------------- Cartesian Forces: Max 0.037938479 RMS 0.009698630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044857964 RMS 0.008351620 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 ITU= 0 0 0 1 0 0 0 0 0 0 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 -0.97681. Iteration 1 RMS(Cart)= 0.14354925 RMS(Int)= 0.02469668 Iteration 2 RMS(Cart)= 0.03606682 RMS(Int)= 0.00067707 Iteration 3 RMS(Cart)= 0.00094390 RMS(Int)= 0.00001145 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01731 0.00861 0.02423 0.00000 0.02423 2.04153 R2 2.01963 0.00840 0.02261 0.00000 0.02261 2.04225 R3 2.47163 0.04486 0.05037 0.00000 0.05037 2.52201 R4 2.06014 0.00443 0.00825 0.00000 0.00825 2.06839 R5 2.76902 0.00294 0.00477 0.00000 0.00477 2.77378 R6 2.06395 0.00177 0.00445 0.00000 0.00445 2.06840 R7 2.52411 -0.00024 -0.00151 0.00000 -0.00151 2.52260 R8 2.03931 -0.00012 0.00297 0.00000 0.00297 2.04228 R9 2.04863 -0.00091 -0.00738 0.00000 -0.00738 2.04125 A1 1.98958 -0.00295 -0.01450 0.00000 -0.01449 1.97508 A2 2.14100 0.00156 0.00655 0.00000 0.00655 2.14755 A3 2.15186 0.00146 0.00868 0.00000 0.00869 2.16055 A4 2.08619 0.00375 0.01527 0.00000 0.01528 2.10147 A5 2.18496 -0.00066 0.00036 0.00000 0.00037 2.18533 A6 2.01101 -0.00304 -0.01464 0.00000 -0.01463 1.99637 A7 2.01021 -0.00126 -0.01436 0.00000 -0.01436 1.99586 A8 2.19285 -0.00199 -0.00737 0.00000 -0.00737 2.18548 A9 2.07973 0.00327 0.02211 0.00000 0.02211 2.10184 A10 2.18449 -0.00232 -0.02431 0.00000 -0.02428 2.16022 A11 2.12601 0.00224 0.02025 0.00000 0.02029 2.14630 A12 1.96774 0.00045 0.00888 0.00000 0.00892 1.97666 D1 0.00506 0.00040 -0.00458 0.00000 -0.00458 0.00048 D2 3.09555 0.00137 0.04064 0.00000 0.04063 3.13618 D3 -3.09233 -0.00158 -0.04554 0.00000 -0.04554 -3.13787 D4 -0.00184 -0.00061 -0.00032 0.00000 -0.00033 -0.00217 D5 -2.72367 -0.00070 -0.29353 0.00000 -0.29353 -3.01720 D6 0.38738 0.00003 -0.25937 0.00000 -0.25937 0.12801 D7 0.36877 0.00041 -0.24996 0.00000 -0.24996 0.11881 D8 -2.80337 0.00114 -0.21581 0.00000 -0.21580 -3.01917 D9 0.19979 -0.00489 -0.19239 0.00000 -0.19239 0.00740 D10 -3.05636 -0.00054 -0.08296 0.00000 -0.08296 -3.13932 D11 -2.97346 -0.00421 -0.15690 0.00000 -0.15690 -3.13037 D12 0.05357 0.00014 -0.04747 0.00000 -0.04748 0.00610 Item Value Threshold Converged? Maximum Force 0.044858 0.000450 NO RMS Force 0.008352 0.000300 NO Maximum Displacement 0.602647 0.001800 NO RMS Displacement 0.172722 0.001200 NO Predicted change in Energy=-7.469933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187084 3.762183 -0.052241 2 1 0 -4.772761 4.669688 -0.029076 3 1 0 -4.790547 2.868464 -0.123188 4 6 0 -2.853746 3.754861 0.005040 5 1 0 -2.297313 4.694448 0.079777 6 6 0 -2.012328 2.552336 -0.016322 7 1 0 -0.949309 2.742017 0.162708 8 6 0 -2.450064 1.310244 -0.234385 9 1 0 -3.484386 1.062867 -0.426639 10 1 0 -1.797535 0.449447 -0.240046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080333 0.000000 3 H 1.080711 1.803769 0.000000 4 C 1.334588 2.126192 2.133856 0.000000 5 H 2.111346 2.477965 3.097036 1.094545 0.000000 6 C 2.488892 3.478985 2.798189 1.467824 2.163122 7 H 3.401490 4.286198 3.853938 2.162775 2.374022 8 C 3.010385 4.089369 2.813943 2.489264 3.402186 9 H 2.814297 3.850601 2.249072 2.798372 3.854087 10 H 4.088941 5.167874 3.850120 3.478708 4.286269 6 7 8 9 10 6 C 0.000000 7 H 1.094550 0.000000 8 C 1.334900 2.111853 0.000000 9 H 2.133972 3.097336 1.080730 0.000000 10 H 2.125637 2.477413 1.080184 1.804596 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504956 -0.509813 -0.018908 2 1 0 2.583961 -0.468841 0.015579 3 1 0 1.120000 -1.516736 -0.095389 4 6 0 0.733563 0.578356 0.025423 5 1 0 1.183223 1.573501 0.099721 6 6 0 -0.733411 0.578427 -0.024529 7 1 0 -1.182443 1.573827 -0.099288 8 6 0 -1.505201 -0.509909 0.018171 9 1 0 -1.120417 -1.516357 0.101727 10 1 0 -2.583766 -0.467764 -0.023288 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7220687 5.8663659 4.5772871 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7154392948 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000003 0.000134 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000431 -0.000725 -0.006224 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468889363050E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0036 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 -0.000924759 0.000061070 0.000090012 2 1 -0.000064368 0.000015683 -0.000074703 3 1 -0.000092232 -0.000010115 0.000039052 4 6 0.000631641 0.000387141 -0.000014808 5 1 0.000103257 0.000015550 -0.000087749 6 6 0.000420304 0.000192572 0.000112988 7 1 0.000005746 0.000001147 0.000219341 8 6 -0.000025806 -0.000332541 -0.000358407 9 1 -0.000002329 -0.000144465 0.000153542 10 1 -0.000051454 -0.000186043 -0.000079268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924759 RMS 0.000261861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078378 RMS 0.000264085 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 ITU= 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00093 0.00311 0.02036 0.02610 0.02688 Eigenvalues --- 0.03406 0.03980 0.05854 0.13494 0.15367 Eigenvalues --- 0.16004 0.16056 0.16504 0.21916 0.22981 Eigenvalues --- 0.30646 0.32438 0.32512 0.32554 0.33177 Eigenvalues --- 0.37269 0.48877 0.64403 0.80212 RFO step: Lambda=-9.82306529D-04 EMin=-9.30006433D-04 I= 1 Eig= -9.30D-04 Dot1= -1.36D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.36D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.50D-05. Quartic linear search produced a step of -0.01091. Iteration 1 RMS(Cart)= 0.11161811 RMS(Int)= 0.03532454 Iteration 2 RMS(Cart)= 0.05479353 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00184251 RMS(Int)= 0.00002401 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002400 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 0.00005 0.00001 0.00315 0.00315 2.04469 R2 2.04225 0.00006 0.00001 0.00325 0.00326 2.04550 R3 2.52201 0.00108 0.00001 0.00217 0.00218 2.52419 R4 2.06839 0.00006 0.00000 -0.00076 -0.00076 2.06763 R5 2.77378 0.00058 0.00000 0.00061 0.00061 2.77440 R6 2.06840 0.00004 0.00000 -0.00068 -0.00068 2.06772 R7 2.52260 0.00069 0.00000 -0.00929 -0.00929 2.51331 R8 2.04228 0.00001 0.00000 -0.00224 -0.00224 2.04004 R9 2.04125 0.00012 0.00000 0.00269 0.00269 2.04394 A1 1.97508 -0.00008 0.00000 0.00272 0.00271 1.97780 A2 2.14755 0.00002 0.00000 -0.00030 -0.00030 2.14725 A3 2.16055 0.00006 0.00000 -0.00242 -0.00242 2.15812 A4 2.10147 -0.00001 0.00000 -0.00082 -0.00082 2.10065 A5 2.18533 0.00019 0.00000 -0.00674 -0.00674 2.17859 A6 1.99637 -0.00018 0.00000 0.00759 0.00758 2.00395 A7 1.99586 -0.00011 0.00000 0.00145 0.00144 1.99730 A8 2.18548 0.00017 0.00000 -0.00668 -0.00669 2.17879 A9 2.10184 -0.00007 0.00001 0.00522 0.00522 2.10706 A10 2.16022 0.00006 -0.00001 0.01357 0.01349 2.17370 A11 2.14630 0.00014 0.00000 0.00504 0.00497 2.15127 A12 1.97666 -0.00020 0.00000 -0.01871 -0.01879 1.95787 D1 0.00048 0.00005 0.00000 0.01229 0.01229 0.01277 D2 3.13618 0.00007 0.00001 0.01855 0.01855 -3.12845 D3 -3.13787 0.00002 -0.00001 0.01517 0.01516 -3.12271 D4 -0.00217 0.00005 0.00000 0.02143 0.02142 0.01925 D5 -3.01720 0.00010 -0.00008 0.29322 0.29314 -2.72406 D6 0.12801 0.00011 -0.00007 0.29846 0.29838 0.42639 D7 0.11881 0.00012 -0.00006 0.29913 0.29907 0.41788 D8 -3.01917 0.00013 -0.00006 0.30437 0.30431 -2.71485 D9 0.00740 -0.00015 -0.00005 0.01481 0.01476 0.02216 D10 -3.13932 -0.00005 -0.00002 -0.01049 -0.01052 3.13335 D11 -3.13037 -0.00014 -0.00004 0.02036 0.02032 -3.11005 D12 0.00610 -0.00004 -0.00001 -0.00495 -0.00496 0.00114 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.485961 0.001800 NO RMS Displacement 0.163771 0.001200 NO Predicted change in Energy=-3.031081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.189668 3.767357 0.011085 2 1 0 -4.772314 4.676294 -0.060223 3 1 0 -4.795327 2.878685 0.133971 4 6 0 -2.855044 3.752080 -0.041403 5 1 0 -2.295159 4.685886 -0.149473 6 6 0 -2.026774 2.542318 0.035431 7 1 0 -1.004221 2.715244 0.384342 8 6 0 -2.435967 1.319490 -0.290316 9 1 0 -3.419688 1.083229 -0.666997 10 1 0 -1.800911 0.445973 -0.230790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.082433 1.808214 0.000000 4 C 1.335743 2.128485 2.135011 0.000000 5 H 2.111549 2.478780 3.097928 1.094141 0.000000 6 C 2.485845 3.478648 2.790653 1.468148 2.168203 7 H 3.375402 4.271051 3.802879 2.163755 2.415556 8 C 3.026279 4.096290 2.859666 2.480943 3.372283 9 H 2.873536 3.886887 2.399500 2.798742 3.809401 10 H 4.098324 5.172421 3.875264 3.475257 4.269398 6 7 8 9 10 6 C 0.000000 7 H 1.094192 0.000000 8 C 1.329985 2.110258 0.000000 9 H 2.136014 3.098914 1.079543 0.000000 10 H 2.125218 2.482477 1.081606 1.793547 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.513719 -0.501020 -0.061851 2 1 0 2.586023 -0.469076 0.079115 3 1 0 1.146466 -1.481971 -0.334837 4 6 0 0.728277 0.569778 0.081955 5 1 0 1.159591 1.540956 0.342585 6 6 0 -0.730453 0.567915 -0.084065 7 1 0 -1.158541 1.542731 -0.336511 8 6 0 -1.510106 -0.499912 0.059974 9 1 0 -1.157676 -1.482577 0.334885 10 1 0 -2.584491 -0.470630 -0.061311 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9251323 5.7951959 4.5978810 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6932524213 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000572 -0.000054 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467310227937E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0036 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 0.000305396 -0.000213054 0.000318403 2 1 0.000423435 -0.000850721 0.000479749 3 1 0.000420173 0.000792291 -0.000286049 4 6 -0.002290998 0.001019243 -0.001191798 5 1 0.000711995 -0.000364029 -0.000092422 6 6 0.001520653 0.005003300 0.002382902 7 1 0.000159290 0.000245708 0.000509448 8 6 -0.000338944 -0.006894349 -0.003220525 9 1 -0.001224655 0.000907317 0.000558910 10 1 0.000313654 0.000354293 0.000541382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006894349 RMS 0.001872211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006082777 RMS 0.001200415 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01997 0.02584 0.02681 0.02811 Eigenvalues --- 0.03544 0.04828 0.12946 0.13627 0.15875 Eigenvalues --- 0.16016 0.16506 0.17756 0.21913 0.24090 Eigenvalues --- 0.32285 0.32511 0.32556 0.32983 0.35064 Eigenvalues --- 0.37278 0.51486 0.81925 2.21219 RFO step: Lambda=-9.04086151D-05 EMin= 6.98992044D-07 Quartic linear search produced a step of 0.35730. Iteration 1 RMS(Cart)= 0.11178811 RMS(Int)= 0.07832267 Iteration 2 RMS(Cart)= 0.10976168 RMS(Int)= 0.00975189 Iteration 3 RMS(Cart)= 0.01573857 RMS(Int)= 0.00009302 Iteration 4 RMS(Cart)= 0.00011917 RMS(Int)= 0.00003140 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04469 -0.00097 0.00113 0.00258 0.00371 2.04840 R2 2.04550 -0.00092 0.00116 0.00268 0.00384 2.04934 R3 2.52419 -0.00113 0.00078 0.00337 0.00415 2.52834 R4 2.06763 0.00006 -0.00027 -0.00065 -0.00093 2.06670 R5 2.77440 0.00060 0.00022 0.00170 0.00192 2.77632 R6 2.06772 0.00035 -0.00024 -0.00061 -0.00085 2.06687 R7 2.51331 0.00608 -0.00332 -0.00604 -0.00935 2.50395 R8 2.04004 0.00072 -0.00080 -0.00148 -0.00228 2.03776 R9 2.04394 -0.00007 0.00096 0.00190 0.00286 2.04680 A1 1.97780 -0.00017 0.00097 0.00119 0.00216 1.97995 A2 2.14725 0.00012 -0.00011 0.00018 0.00007 2.14732 A3 2.15812 0.00005 -0.00087 -0.00138 -0.00225 2.15587 A4 2.10065 0.00083 -0.00029 0.00084 0.00055 2.10119 A5 2.17859 -0.00002 -0.00241 -0.00508 -0.00749 2.17110 A6 2.00395 -0.00082 0.00271 0.00423 0.00693 2.01089 A7 1.99730 -0.00029 0.00051 0.00011 0.00061 1.99790 A8 2.17879 0.00006 -0.00239 -0.00519 -0.00760 2.17119 A9 2.10706 0.00023 0.00186 0.00501 0.00686 2.11392 A10 2.17370 -0.00123 0.00482 0.00869 0.01340 2.18711 A11 2.15127 0.00000 0.00177 0.00467 0.00634 2.15761 A12 1.95787 0.00126 -0.00671 -0.01371 -0.02052 1.93735 D1 0.01277 -0.00015 0.00439 0.01139 0.01578 0.02856 D2 -3.12845 -0.00055 0.00663 0.01274 0.01936 -3.10909 D3 -3.12271 0.00005 0.00542 0.01518 0.02061 -3.10210 D4 0.01925 -0.00035 0.00765 0.01653 0.02418 0.04343 D5 -2.72406 0.00040 0.10474 0.31119 0.41594 -2.30812 D6 0.42639 0.00044 0.10661 0.32000 0.42660 0.85299 D7 0.41788 0.00002 0.10686 0.31247 0.41935 0.83723 D8 -2.71485 0.00006 0.10873 0.32128 0.43001 -2.28484 D9 0.02216 -0.00067 0.00527 0.00121 0.00647 0.02863 D10 3.13335 0.00027 -0.00376 -0.01493 -0.01870 3.11465 D11 -3.11005 -0.00063 0.00726 0.01057 0.01784 -3.09221 D12 0.00114 0.00032 -0.00177 -0.00557 -0.00733 -0.00619 Item Value Threshold Converged? Maximum Force 0.006083 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.660495 0.001800 NO RMS Displacement 0.232171 0.001200 NO Predicted change in Energy=-2.082352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.195406 3.805371 0.101817 2 1 0 -4.772266 4.703677 -0.085960 3 1 0 -4.790040 2.982693 0.483490 4 6 0 -2.876153 3.728749 -0.107433 5 1 0 -2.320163 4.602272 -0.459431 6 6 0 -2.072071 2.516676 0.099386 7 1 0 -1.152677 2.674844 0.670320 8 6 0 -2.389036 1.318881 -0.370229 9 1 0 -3.252834 1.095359 -0.975785 10 1 0 -1.774427 0.438034 -0.230547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083965 0.000000 3 H 1.084464 1.812836 0.000000 4 C 1.337940 2.132179 2.137464 0.000000 5 H 2.113431 2.482453 3.100392 1.093650 0.000000 6 C 2.483807 3.479710 2.784254 1.469164 2.173370 7 H 3.295374 4.217765 3.655146 2.164713 2.520781 8 C 3.109410 4.149390 3.043342 2.472611 3.285324 9 H 3.064936 4.015024 2.838049 2.798332 3.665369 10 H 4.160597 5.215712 4.009871 3.472429 4.206078 6 7 8 9 10 6 C 0.000000 7 H 1.093740 0.000000 8 C 1.325035 2.109493 0.000000 9 H 2.137834 3.100821 1.078335 0.000000 10 H 2.125605 2.490272 1.083119 1.781332 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.555601 -0.467822 -0.108836 2 1 0 2.602503 -0.452339 0.171768 3 1 0 1.263948 -1.368578 -0.637646 4 6 0 0.712789 0.535128 0.162903 5 1 0 1.070532 1.437095 0.667428 6 6 0 -0.718558 0.529156 -0.168240 7 1 0 -1.074358 1.440700 -0.656873 8 6 0 -1.546343 -0.468342 0.106509 9 1 0 -1.278625 -1.376166 0.623219 10 1 0 -2.604934 -0.449433 -0.121908 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8914793 5.4972846 4.6071839 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5467970870 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000191 0.004738 -0.000414 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468838049042E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0036 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 0.003935296 -0.000872720 0.000120319 2 1 0.001239198 -0.001654993 0.001297686 3 1 0.001140611 0.001206197 -0.001681139 4 6 -0.008374670 0.001948392 -0.000706030 5 1 0.001501605 -0.000927715 -0.000256773 6 6 0.002290438 0.008641876 0.004331171 7 1 0.000212623 0.000687002 0.000999713 8 6 0.000592611 -0.012056299 -0.006368969 9 1 -0.002913353 0.002085684 0.000737639 10 1 0.000375642 0.000942576 0.001526383 ------------------------------------------------------------------- Cartesian Forces: Max 0.012056299 RMS 0.003690659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010081252 RMS 0.002407229 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 20 19 DE= 1.53D-04 DEPred=-2.08D-04 R=-7.34D-01 Trust test=-7.34D-01 RLast= 8.48D-01 DXMaxT set to 6.43D-01 ITU= -1 0 0 0 0 0 1 0 0 0 0 0 0 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 -0.67687. Iteration 1 RMS(Cart)= 0.11188973 RMS(Int)= 0.03083704 Iteration 2 RMS(Cart)= 0.04751115 RMS(Int)= 0.00095767 Iteration 3 RMS(Cart)= 0.00141289 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04840 -0.00226 -0.00251 0.00000 -0.00251 2.04589 R2 2.04934 -0.00213 -0.00260 0.00000 -0.00260 2.04674 R3 2.52834 -0.00634 -0.00281 0.00000 -0.00281 2.52553 R4 2.06670 0.00011 0.00063 0.00000 0.00063 2.06733 R5 2.77632 0.00023 -0.00130 0.00000 -0.00130 2.77502 R6 2.06687 0.00080 0.00058 0.00000 0.00058 2.06745 R7 2.50395 0.01008 0.00633 0.00000 0.00633 2.51028 R8 2.03776 0.00149 0.00155 0.00000 0.00155 2.03930 R9 2.04680 -0.00036 -0.00194 0.00000 -0.00194 2.04486 A1 1.97995 0.00002 -0.00146 0.00000 -0.00146 1.97849 A2 2.14732 0.00030 -0.00004 0.00000 -0.00004 2.14727 A3 2.15587 -0.00033 0.00152 0.00000 0.00153 2.15740 A4 2.10119 0.00237 -0.00037 0.00000 -0.00037 2.10082 A5 2.17110 -0.00111 0.00507 0.00000 0.00507 2.17617 A6 2.01089 -0.00127 -0.00469 0.00000 -0.00469 2.00619 A7 1.99790 -0.00021 -0.00041 0.00000 -0.00041 1.99750 A8 2.17119 -0.00105 0.00514 0.00000 0.00515 2.17634 A9 2.11392 0.00127 -0.00464 0.00000 -0.00464 2.10928 A10 2.18711 -0.00277 -0.00907 0.00000 -0.00906 2.17805 A11 2.15761 -0.00016 -0.00429 0.00000 -0.00428 2.15333 A12 1.93735 0.00301 0.01389 0.00000 0.01391 1.95125 D1 0.02856 -0.00055 -0.01068 0.00000 -0.01068 0.01787 D2 -3.10909 -0.00104 -0.01310 0.00000 -0.01310 -3.12220 D3 -3.10210 -0.00061 -0.01395 0.00000 -0.01395 -3.11605 D4 0.04343 -0.00110 -0.01637 0.00000 -0.01637 0.02706 D5 -2.30812 0.00026 -0.28153 0.00000 -0.28154 -2.58966 D6 0.85299 -0.00007 -0.28875 0.00000 -0.28875 0.56424 D7 0.83723 -0.00021 -0.28384 0.00000 -0.28385 0.55338 D8 -2.28484 -0.00054 -0.29106 0.00000 -0.29106 -2.57590 D9 0.02863 -0.00125 -0.00438 0.00000 -0.00437 0.02425 D10 3.11465 0.00089 0.01266 0.00000 0.01266 3.12731 D11 -3.09221 -0.00158 -0.01207 0.00000 -0.01208 -3.10428 D12 -0.00619 0.00056 0.00496 0.00000 0.00496 -0.00123 Item Value Threshold Converged? Maximum Force 0.010081 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.442409 0.001800 NO RMS Displacement 0.157866 0.001200 NO Predicted change in Energy=-5.976685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.191637 3.776112 0.040664 2 1 0 -4.772393 4.683071 -0.070013 3 1 0 -4.796055 2.901927 0.249378 4 6 0 -2.859526 3.746897 -0.062939 5 1 0 -2.299163 4.667273 -0.251885 6 6 0 -2.038354 2.535438 0.057339 7 1 0 -1.043605 2.702910 0.480854 8 6 0 -2.423766 1.320498 -0.316808 9 1 0 -3.374921 1.088788 -0.770887 10 1 0 -1.795654 0.443639 -0.230076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082636 0.000000 3 H 1.083090 1.809708 0.000000 4 C 1.336453 2.129679 2.135805 0.000000 5 H 2.112157 2.479958 3.098739 1.093983 0.000000 6 C 2.485192 3.479010 2.788568 1.468476 2.169876 7 H 3.354941 4.257740 3.764847 2.164067 2.443778 8 C 3.046833 4.108996 2.906757 2.478255 3.349722 9 H 2.923586 3.919569 2.519531 2.798637 3.772555 10 H 4.113321 5.182603 3.908384 3.474374 4.253596 6 7 8 9 10 6 C 0.000000 7 H 1.094046 0.000000 8 C 1.328385 2.110017 0.000000 9 H 2.136625 3.099561 1.079153 0.000000 10 H 2.125355 2.485016 1.082095 1.789630 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.524088 -0.492814 -0.079202 2 1 0 2.590068 -0.465486 0.107985 3 1 0 1.175580 -1.453463 -0.438061 4 6 0 0.724305 0.561382 0.108210 5 1 0 1.137154 1.514897 0.450501 6 6 0 -0.727634 0.558318 -0.111531 7 1 0 -1.137451 1.517048 -0.442929 8 6 0 -1.518727 -0.491991 0.077228 9 1 0 -1.188392 -1.455577 0.433531 10 1 0 -2.589151 -0.466790 -0.079255 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1442889 5.7181542 4.6023681 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6541361854 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000960 -0.000124 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000184 -0.003889 0.000291 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466876719930E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0036 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 0.001420623 -0.000453067 0.000304331 2 1 0.000672838 -0.001133068 0.000732838 3 1 0.000705713 0.000972507 -0.000633049 4 6 -0.004118992 0.001208918 -0.001238854 5 1 0.000966629 -0.000527279 -0.000125537 6 6 0.001770881 0.006293792 0.003045765 7 1 0.000201348 0.000387761 0.000635897 8 6 -0.000266984 -0.008642001 -0.004188432 9 1 -0.001735886 0.001335304 0.000636094 10 1 0.000383829 0.000557133 0.000830947 ------------------------------------------------------------------- Cartesian Forces: Max 0.008642001 RMS 0.002441940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007409381 RMS 0.001564529 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 19 21 ITU= 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00743 0.02268 0.02613 0.02736 Eigenvalues --- 0.03443 0.04277 0.07352 0.13407 0.14843 Eigenvalues --- 0.16017 0.16187 0.16526 0.21924 0.25691 Eigenvalues --- 0.30396 0.32424 0.32549 0.32603 0.33893 Eigenvalues --- 0.37262 0.51983 0.55013 0.87594 RFO step: Lambda=-1.60390259D-03 EMin= 2.71006500D-04 Quartic linear search produced a step of 0.07170. Iteration 1 RMS(Cart)= 0.12999954 RMS(Int)= 0.01618917 Iteration 2 RMS(Cart)= 0.02210549 RMS(Int)= 0.00116921 Iteration 3 RMS(Cart)= 0.00029844 RMS(Int)= 0.00114696 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00114696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04589 -0.00139 0.00009 -0.03308 -0.03300 2.01289 R2 2.04674 -0.00130 0.00009 -0.03204 -0.03195 2.01479 R3 2.52553 -0.00277 0.00010 0.00348 0.00358 2.52911 R4 2.06733 0.00007 -0.00002 -0.00521 -0.00523 2.06210 R5 2.77502 0.00033 0.00004 0.03668 0.03672 2.81174 R6 2.06745 0.00049 -0.00002 -0.00321 -0.00323 2.06422 R7 2.51028 0.00741 -0.00022 0.08209 0.08187 2.59215 R8 2.03930 0.00098 -0.00005 0.01394 0.01389 2.05319 R9 2.04486 -0.00016 0.00007 -0.00690 -0.00683 2.03803 A1 1.97849 -0.00009 0.00005 -0.02836 -0.02858 1.94991 A2 2.14727 0.00020 0.00000 0.00538 0.00511 2.15238 A3 2.15740 -0.00011 -0.00005 0.02271 0.02239 2.17979 A4 2.10082 0.00140 0.00001 0.02400 0.02212 2.12294 A5 2.17617 -0.00053 -0.00017 0.05410 0.05222 2.22839 A6 2.00619 -0.00087 0.00016 -0.07796 -0.07939 1.92680 A7 1.99750 -0.00019 0.00001 -0.02574 -0.02608 1.97141 A8 2.17634 -0.00045 -0.00018 0.05442 0.05388 2.23022 A9 2.10928 0.00063 0.00016 -0.02923 -0.02942 2.07986 A10 2.17805 -0.00177 0.00031 -0.07328 -0.07550 2.10255 A11 2.15333 -0.00004 0.00015 -0.00526 -0.00764 2.14569 A12 1.95125 0.00184 -0.00047 0.08252 0.07950 2.03076 D1 0.01787 -0.00027 0.00037 0.00175 0.00336 0.02123 D2 -3.12220 -0.00073 0.00045 -0.11595 -0.11674 3.04425 D3 -3.11605 -0.00010 0.00048 0.04873 0.05044 -3.06561 D4 0.02706 -0.00056 0.00056 -0.06897 -0.06965 -0.04259 D5 -2.58966 0.00038 0.00964 0.23432 0.24244 -2.34722 D6 0.56424 0.00033 0.00988 0.28527 0.29378 0.85802 D7 0.55338 -0.00005 0.00971 0.12224 0.13333 0.68671 D8 -2.57590 -0.00010 0.00996 0.17319 0.18467 -2.39123 D9 0.02425 -0.00083 0.00015 -0.22338 -0.22305 -0.19880 D10 3.12731 0.00045 -0.00043 -0.08219 -0.08265 3.04466 D11 -3.10428 -0.00088 0.00041 -0.16942 -0.16898 3.00992 D12 -0.00123 0.00040 -0.00017 -0.02823 -0.02858 -0.02981 Item Value Threshold Converged? Maximum Force 0.007409 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.312412 0.001800 NO RMS Displacement 0.148695 0.001200 NO Predicted change in Energy=-1.098630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.237855 3.854487 0.065942 2 1 0 -4.751046 4.784335 -0.015391 3 1 0 -4.892961 3.066703 0.360855 4 6 0 -2.919675 3.723112 -0.124626 5 1 0 -2.286935 4.580761 -0.358774 6 6 0 -2.089045 2.504718 0.073986 7 1 0 -1.160381 2.705457 0.612954 8 6 0 -2.330902 1.237538 -0.392218 9 1 0 -3.295940 0.983465 -0.821908 10 1 0 -1.630332 0.425979 -0.275192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065175 0.000000 3 H 1.066180 1.764074 0.000000 4 C 1.338348 2.119445 2.135515 0.000000 5 H 2.124606 2.496237 3.098647 1.091214 0.000000 6 C 2.537583 3.505837 2.874034 1.487910 2.129882 7 H 3.330215 4.196358 3.758484 2.162119 2.393772 8 C 3.270290 4.310320 3.236836 2.568333 3.343679 9 H 3.149325 4.149026 2.879112 2.851919 3.764721 10 H 4.320904 5.366714 4.245319 3.543467 4.207176 6 7 8 9 10 6 C 0.000000 7 H 1.092336 0.000000 8 C 1.371709 2.129618 0.000000 9 H 2.138559 3.095916 1.086501 0.000000 10 H 2.157197 2.491120 1.078481 1.839548 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.622066 -0.461852 -0.083958 2 1 0 2.666243 -0.360799 0.100650 3 1 0 1.389157 -1.402575 -0.528407 4 6 0 0.734367 0.508647 0.163623 5 1 0 1.041942 1.478963 0.556857 6 6 0 -0.717952 0.516869 -0.159764 7 1 0 -1.049319 1.456402 -0.607728 8 6 0 -1.642900 -0.461514 0.102580 9 1 0 -1.324437 -1.446437 0.432721 10 1 0 -2.697073 -0.338450 -0.088983 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8590470 5.1026322 4.3145769 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9606363676 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000898 0.006225 0.000438 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.515035447677E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0039 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 0.016148195 -0.004708841 0.000056875 2 1 -0.002927026 0.007685966 -0.002952096 3 1 -0.002580623 -0.007735127 0.000552724 4 6 0.001839972 -0.013561565 0.009208543 5 1 -0.001557216 0.003207174 -0.003733606 6 6 -0.011508110 -0.033442107 -0.018932337 7 1 0.000631455 0.000669009 -0.001050827 8 6 -0.004416573 0.046811441 0.020937629 9 1 0.006243364 -0.000620358 -0.003481054 10 1 -0.001873438 0.001694409 -0.000605852 ------------------------------------------------------------------- Cartesian Forces: Max 0.046811441 RMS 0.012965943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049955286 RMS 0.010409835 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 19 22 21 DE= 4.82D-03 DEPred=-1.10D-03 R=-4.38D+00 Trust test=-4.38D+00 RLast= 5.85D-01 DXMaxT set to 3.21D-01 ITU= -1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88242. Iteration 1 RMS(Cart)= 0.12312057 RMS(Int)= 0.01173575 Iteration 2 RMS(Cart)= 0.01576852 RMS(Int)= 0.00018582 Iteration 3 RMS(Cart)= 0.00027100 RMS(Int)= 0.00011885 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01289 0.00835 0.02912 0.00000 0.02912 2.04201 R2 2.01479 0.00745 0.02820 0.00000 0.02820 2.04299 R3 2.52911 -0.01128 -0.00316 0.00000 -0.00316 2.52595 R4 2.06210 0.00242 0.00462 0.00000 0.00462 2.06671 R5 2.81174 -0.01889 -0.03241 0.00000 -0.03241 2.77934 R6 2.06422 0.00014 0.00285 0.00000 0.00285 2.06707 R7 2.59215 -0.04996 -0.07224 0.00000 -0.07224 2.51991 R8 2.05319 -0.00402 -0.01225 0.00000 -0.01225 2.04094 R9 2.03803 -0.00256 0.00603 0.00000 0.00603 2.04406 A1 1.94991 0.00311 0.02522 0.00000 0.02525 1.97516 A2 2.15238 -0.00019 -0.00451 0.00000 -0.00448 2.14790 A3 2.17979 -0.00280 -0.01976 0.00000 -0.01973 2.16006 A4 2.12294 0.00153 -0.01952 0.00000 -0.01934 2.10360 A5 2.22839 -0.00941 -0.04608 0.00000 -0.04590 2.18249 A6 1.92680 0.00811 0.07006 0.00000 0.07023 1.99704 A7 1.97141 0.00506 0.02302 0.00000 0.02305 1.99447 A8 2.23022 -0.01074 -0.04755 0.00000 -0.04751 2.18271 A9 2.07986 0.00571 0.02596 0.00000 0.02600 2.10586 A10 2.10255 0.00413 0.06662 0.00000 0.06689 2.16944 A11 2.14569 -0.00142 0.00674 0.00000 0.00701 2.15270 A12 2.03076 -0.00231 -0.07016 0.00000 -0.06989 1.96087 D1 0.02123 -0.00001 -0.00297 0.00000 -0.00310 0.01813 D2 3.04425 0.00327 0.10301 0.00000 0.10314 -3.13579 D3 -3.06561 -0.00292 -0.04451 0.00000 -0.04465 -3.11025 D4 -0.04259 0.00036 0.06146 0.00000 0.06160 0.01901 D5 -2.34722 -0.00098 -0.21394 0.00000 -0.21379 -2.56101 D6 0.85802 -0.00192 -0.25924 0.00000 -0.25910 0.59892 D7 0.68671 0.00177 -0.11765 0.00000 -0.11779 0.56892 D8 -2.39123 0.00083 -0.16296 0.00000 -0.16311 -2.55434 D9 -0.19880 0.00503 0.19682 0.00000 0.19682 -0.00198 D10 3.04466 0.00025 0.07293 0.00000 0.07292 3.11758 D11 3.00992 0.00410 0.14911 0.00000 0.14912 -3.12414 D12 -0.02981 -0.00068 0.02522 0.00000 0.02523 -0.00459 Item Value Threshold Converged? Maximum Force 0.049955 0.000450 NO RMS Force 0.010410 0.000300 NO Maximum Displacement 0.277058 0.001800 NO RMS Displacement 0.131332 0.001200 NO Predicted change in Energy=-1.167625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.197171 3.785115 0.043209 2 1 0 -4.770670 4.694587 -0.064591 3 1 0 -4.807981 2.920655 0.263209 4 6 0 -2.866009 3.744479 -0.071058 5 1 0 -2.297061 4.657853 -0.266336 6 6 0 -2.043660 2.532190 0.060229 7 1 0 -1.056126 2.703935 0.498152 8 6 0 -2.413454 1.310304 -0.325016 9 1 0 -3.365996 1.077028 -0.777434 10 1 0 -1.776945 0.440409 -0.234736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080583 0.000000 3 H 1.081101 1.804350 0.000000 4 C 1.336676 2.128492 2.135809 0.000000 5 H 2.113743 2.482094 3.098870 1.093657 0.000000 6 C 2.491530 3.482545 2.798853 1.470761 2.165479 7 H 3.352922 4.251730 3.765446 2.163887 2.437654 8 C 3.072772 4.132513 2.944996 2.488878 3.350086 9 H 2.949244 3.945628 2.561487 2.804327 3.771757 10 H 4.137851 5.204744 3.948006 3.482776 4.249512 6 7 8 9 10 6 C 0.000000 7 H 1.093845 0.000000 8 C 1.333479 2.112381 0.000000 9 H 2.137229 3.099911 1.080017 0.000000 10 H 2.129246 2.486012 1.081670 1.795798 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.535426 -0.489585 -0.080245 2 1 0 2.599151 -0.454302 0.106578 3 1 0 1.200133 -1.448464 -0.450259 4 6 0 0.725574 0.555705 0.115232 5 1 0 1.126522 1.511439 0.464374 6 6 0 -0.726623 0.554184 -0.117707 7 1 0 -1.127574 1.511297 -0.463639 8 6 0 -1.533133 -0.489070 0.080609 9 1 0 -1.203433 -1.454469 0.435208 10 1 0 -2.602262 -0.452898 -0.079597 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3084803 5.6415101 4.5674192 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5683211764 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000679 0.000052 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000791 -0.005555 -0.000388 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465946337102E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 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 0.003205541 -0.000920027 0.000354405 2 1 0.000225278 -0.000141777 0.000288092 3 1 0.000442187 -0.000079789 -0.000574666 4 6 -0.003405682 -0.000730584 0.000040470 5 1 0.000638202 -0.000117974 -0.000535572 6 6 -0.000659193 0.001048805 0.000422227 7 1 0.000218137 0.000400748 0.000423961 8 6 0.000020016 -0.001282334 -0.001308582 9 1 -0.000779385 0.001084640 0.000203612 10 1 0.000094900 0.000738293 0.000686054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405682 RMS 0.001050137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885938 RMS 0.001065979 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 19 22 21 23 ITU= 0 -1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.01996 0.02570 0.02657 0.02758 Eigenvalues --- 0.03646 0.04547 0.10319 0.13653 0.15393 Eigenvalues --- 0.16017 0.16165 0.16535 0.21928 0.27558 Eigenvalues --- 0.31645 0.32411 0.32551 0.32681 0.33932 Eigenvalues --- 0.37262 0.51884 0.73546 0.85686 RFO step: Lambda=-1.35791242D-04 EMin= 7.92432688D-04 Quartic linear search produced a step of -0.00272. Iteration 1 RMS(Cart)= 0.05743111 RMS(Int)= 0.00145796 Iteration 2 RMS(Cart)= 0.00209572 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04201 -0.00027 0.00001 -0.00058 -0.00057 2.04144 R2 2.04299 -0.00030 0.00001 -0.00057 -0.00056 2.04243 R3 2.52595 -0.00389 0.00000 -0.00473 -0.00473 2.52122 R4 2.06671 0.00033 0.00000 0.00092 0.00092 2.06764 R5 2.77934 -0.00222 -0.00001 -0.00135 -0.00136 2.77797 R6 2.06707 0.00043 0.00000 0.00126 0.00126 2.06833 R7 2.51991 -0.00019 -0.00003 0.00078 0.00075 2.52066 R8 2.04094 0.00037 0.00000 0.00069 0.00068 2.04162 R9 2.04406 -0.00048 0.00000 -0.00045 -0.00044 2.04362 A1 1.97516 0.00031 0.00001 0.00160 0.00161 1.97677 A2 2.14790 0.00017 0.00000 0.00101 0.00100 2.14890 A3 2.16006 -0.00048 -0.00001 -0.00255 -0.00256 2.15750 A4 2.10360 0.00154 -0.00001 0.00600 0.00600 2.10960 A5 2.18249 -0.00184 -0.00002 -0.00641 -0.00643 2.17606 A6 1.99704 0.00030 0.00002 0.00042 0.00045 1.99748 A7 1.99447 0.00058 0.00001 0.00124 0.00125 1.99572 A8 2.18271 -0.00194 -0.00002 -0.00679 -0.00681 2.17591 A9 2.10586 0.00136 0.00001 0.00561 0.00562 2.11148 A10 2.16944 -0.00120 0.00002 -0.00478 -0.00477 2.16467 A11 2.15270 -0.00018 0.00000 0.00044 0.00043 2.15313 A12 1.96087 0.00138 -0.00003 0.00447 0.00444 1.96531 D1 0.01813 -0.00024 0.00000 -0.00267 -0.00267 0.01546 D2 -3.13579 -0.00024 0.00004 -0.00139 -0.00135 -3.13713 D3 -3.11025 -0.00045 -0.00002 -0.00950 -0.00951 -3.11977 D4 0.01901 -0.00046 0.00002 -0.00821 -0.00819 0.01082 D5 -2.56101 0.00018 -0.00008 0.11288 0.11280 -2.44820 D6 0.59892 -0.00001 -0.00009 0.10816 0.10807 0.70699 D7 0.56892 0.00019 -0.00004 0.11414 0.11409 0.68301 D8 -2.55434 0.00000 -0.00006 0.10941 0.10935 -2.44498 D9 -0.00198 -0.00015 0.00007 0.00064 0.00072 -0.00126 D10 3.11758 0.00048 0.00003 0.00867 0.00870 3.12628 D11 -3.12414 -0.00034 0.00005 -0.00431 -0.00426 -3.12840 D12 -0.00459 0.00029 0.00001 0.00371 0.00372 -0.00087 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.158205 0.001800 NO RMS Displacement 0.057499 0.001200 NO Predicted change in Energy=-7.131570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.194059 3.789162 0.066617 2 1 0 -4.770727 4.693138 -0.064876 3 1 0 -4.796277 2.934993 0.342058 4 6 0 -2.870020 3.739797 -0.089898 5 1 0 -2.301580 4.637767 -0.350055 6 6 0 -2.052854 2.528984 0.074992 7 1 0 -1.093391 2.696695 0.574249 8 6 0 -2.404166 1.313240 -0.346638 9 1 0 -3.332190 1.094283 -0.854621 10 1 0 -1.779809 0.438497 -0.226200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080281 0.000000 3 H 1.080805 1.804806 0.000000 4 C 1.334172 2.126540 2.131845 0.000000 5 H 2.115472 2.486177 3.098705 1.094145 0.000000 6 C 2.484528 3.477062 2.786133 1.470040 2.165524 7 H 3.326458 4.232856 3.717804 2.164616 2.466135 8 C 3.082968 4.135663 2.970956 2.484173 3.326111 9 H 2.975546 3.955356 2.638902 2.792337 3.724650 10 H 4.140206 5.203228 3.956575 3.479327 4.233373 6 7 8 9 10 6 C 0.000000 7 H 1.094512 0.000000 8 C 1.333876 2.116628 0.000000 9 H 2.135239 3.101873 1.080378 0.000000 10 H 2.129649 2.492257 1.081436 1.798570 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538873 -0.482396 -0.094205 2 1 0 2.597154 -0.456414 0.121143 3 1 0 1.212639 -1.421215 -0.518858 4 6 0 0.722416 0.547223 0.136654 5 1 0 1.104897 1.485328 0.549959 6 6 0 -0.721761 0.547411 -0.137881 7 1 0 -1.102737 1.487424 -0.549208 8 6 0 -1.538344 -0.481495 0.094003 9 1 0 -1.217834 -1.426074 0.509045 10 1 0 -2.601221 -0.453515 -0.103510 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4720815 5.6021867 4.5905505 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5806906647 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 0.000864 0.000272 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464977020814E-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 0.000598175 -0.000558633 0.000003904 2 1 0.000016146 0.000026047 0.000395345 3 1 0.000065194 -0.000191517 -0.000249096 4 6 -0.000804728 0.000154025 -0.000487651 5 1 0.000470144 -0.000247066 -0.000253315 6 6 -0.000009917 -0.000575127 0.000561601 7 1 -0.000147451 0.000229736 0.000032246 8 6 0.000255211 -0.000398275 -0.000445563 9 1 -0.000518287 0.000830900 0.000096284 10 1 0.000075514 0.000729911 0.000346244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830900 RMS 0.000406457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259852 RMS 0.000551352 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 19 22 21 23 24 DE= -9.69D-05 DEPred=-7.13D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.4060D-01 6.7009D-01 Trust test= 1.36D+00 RLast= 2.23D-01 DXMaxT set to 5.41D-01 ITU= 1 0 -1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.01981 0.02431 0.02633 0.02734 Eigenvalues --- 0.03738 0.04570 0.09174 0.13589 0.15098 Eigenvalues --- 0.15865 0.16033 0.16534 0.21157 0.21978 Eigenvalues --- 0.31869 0.32540 0.32611 0.32695 0.33414 Eigenvalues --- 0.37283 0.51308 0.79302 0.84101 RFO step: Lambda=-4.22940152D-05 EMin= 7.92632000D-04 Quartic linear search produced a step of 0.67562. Iteration 1 RMS(Cart)= 0.03516747 RMS(Int)= 0.00055981 Iteration 2 RMS(Cart)= 0.00091809 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04144 -0.00003 -0.00038 -0.00023 -0.00061 2.04083 R2 2.04243 0.00005 -0.00038 0.00028 -0.00010 2.04232 R3 2.52122 -0.00068 -0.00320 0.00105 -0.00214 2.51908 R4 2.06764 0.00010 0.00062 -0.00002 0.00061 2.06824 R5 2.77797 -0.00080 -0.00092 0.00120 0.00028 2.77825 R6 2.06833 -0.00008 0.00085 -0.00102 -0.00017 2.06816 R7 2.52066 -0.00101 0.00051 -0.00111 -0.00060 2.52006 R8 2.04162 0.00023 0.00046 0.00102 0.00149 2.04310 R9 2.04362 -0.00051 -0.00030 -0.00194 -0.00224 2.04137 A1 1.97677 0.00006 0.00108 -0.00082 0.00026 1.97703 A2 2.14890 0.00019 0.00068 0.00130 0.00197 2.15087 A3 2.15750 -0.00025 -0.00173 -0.00052 -0.00226 2.15524 A4 2.10960 0.00113 0.00405 0.00465 0.00870 2.11830 A5 2.17606 -0.00116 -0.00434 -0.00241 -0.00675 2.16930 A6 1.99748 0.00004 0.00030 -0.00229 -0.00200 1.99549 A7 1.99572 0.00036 0.00084 0.00052 0.00136 1.99708 A8 2.17591 -0.00126 -0.00460 -0.00295 -0.00755 2.16836 A9 2.11148 0.00090 0.00380 0.00239 0.00619 2.11767 A10 2.16467 -0.00086 -0.00322 -0.00623 -0.00946 2.15521 A11 2.15313 -0.00020 0.00029 -0.00168 -0.00140 2.15173 A12 1.96531 0.00106 0.00300 0.00794 0.01092 1.97623 D1 0.01546 -0.00029 -0.00180 -0.01119 -0.01299 0.00248 D2 -3.13713 -0.00038 -0.00091 -0.01667 -0.01759 3.12846 D3 -3.11977 -0.00019 -0.00643 -0.00264 -0.00907 -3.12883 D4 0.01082 -0.00028 -0.00553 -0.00813 -0.01367 -0.00285 D5 -2.44820 0.00007 0.07621 -0.00506 0.07115 -2.37706 D6 0.70699 0.00005 0.07301 -0.00203 0.07098 0.77797 D7 0.68301 -0.00002 0.07708 -0.01019 0.06690 0.74991 D8 -2.44498 -0.00003 0.07388 -0.00716 0.06673 -2.37825 D9 -0.00126 -0.00013 0.00049 -0.00553 -0.00504 -0.00630 D10 3.12628 0.00012 0.00588 -0.00326 0.00262 3.12890 D11 -3.12840 -0.00014 -0.00288 -0.00229 -0.00517 -3.13358 D12 -0.00087 0.00011 0.00251 -0.00002 0.00249 0.00162 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.102396 0.001800 NO RMS Displacement 0.035195 0.001200 NO Predicted change in Energy=-4.147184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.191693 3.789840 0.077883 2 1 0 -4.771525 4.691076 -0.055822 3 1 0 -4.786442 2.940784 0.383499 4 6 0 -2.872433 3.735896 -0.105515 5 1 0 -2.302086 4.620953 -0.404240 6 6 0 -2.058413 2.526568 0.085128 7 1 0 -1.119059 2.693259 0.621404 8 6 0 -2.398091 1.315804 -0.358771 9 1 0 -3.312947 1.113228 -0.898139 10 1 0 -1.782383 0.439147 -0.219798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079958 0.000000 3 H 1.080751 1.804645 0.000000 4 C 1.333039 2.126356 2.129500 0.000000 5 H 2.119860 2.494884 3.100891 1.094467 0.000000 6 C 2.479273 3.473607 2.775382 1.470187 2.164557 7 H 3.307413 4.217868 3.683418 2.165600 2.483445 8 C 3.086831 4.137322 2.982574 2.479110 3.306856 9 H 2.981453 3.954484 2.674649 2.775012 3.683736 10 H 4.137696 5.200073 3.955569 3.474165 4.218010 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.333558 2.119917 0.000000 9 H 2.130305 3.101395 1.081164 0.000000 10 H 2.127556 2.495724 1.080248 1.804760 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.540027 -0.477313 -0.101669 2 1 0 2.597155 -0.454861 0.118072 3 1 0 1.217689 -1.403847 -0.555162 4 6 0 0.719259 0.542010 0.151930 5 1 0 1.085478 1.469993 0.602030 6 6 0 -0.719197 0.542579 -0.151867 7 1 0 -1.086094 1.469805 -0.602867 8 6 0 -1.540075 -0.477257 0.102044 9 1 0 -1.216728 -1.405303 0.552701 10 1 0 -2.597584 -0.455905 -0.117402 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5598805 5.5856076 4.6125753 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6035936848 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000543 -0.000214 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464545373532E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.000322193 -0.000034834 0.000218705 2 1 -0.000093275 0.000079671 -0.000046043 3 1 -0.000122868 -0.000198417 -0.000042388 4 6 0.000599350 0.000558344 -0.000176047 5 1 -0.000066851 -0.000222896 -0.000017623 6 6 0.000378855 -0.000554771 0.000175050 7 1 -0.000241407 0.000122861 -0.000135751 8 6 -0.000163958 0.000074919 0.000057125 9 1 0.000022223 0.000069797 -0.000032734 10 1 0.000010124 0.000105326 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599350 RMS 0.000231649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544480 RMS 0.000161576 Search for a local minimum. Step number 25 out of a maximum of 43 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 20 22 21 23 24 25 DE= -4.32D-05 DEPred=-4.15D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 9.0918D-01 4.2739D-01 Trust test= 1.04D+00 RLast= 1.42D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 -1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00086 0.01976 0.02443 0.02646 0.02723 Eigenvalues --- 0.03832 0.04589 0.09296 0.13467 0.14788 Eigenvalues --- 0.15767 0.16038 0.16541 0.18984 0.21955 Eigenvalues --- 0.31863 0.32537 0.32575 0.32878 0.33623 Eigenvalues --- 0.37289 0.51427 0.77661 0.84388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-1.55869958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07217 -0.07217 Iteration 1 RMS(Cart)= 0.00224611 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04083 0.00012 -0.00004 0.00032 0.00028 2.04111 R2 2.04232 0.00021 -0.00001 0.00060 0.00059 2.04291 R3 2.51908 0.00054 -0.00015 0.00068 0.00053 2.51961 R4 2.06824 -0.00021 0.00004 -0.00074 -0.00070 2.06755 R5 2.77825 0.00016 0.00002 0.00037 0.00039 2.77864 R6 2.06816 -0.00026 -0.00001 -0.00077 -0.00079 2.06737 R7 2.52006 -0.00020 -0.00004 -0.00014 -0.00019 2.51987 R8 2.04310 -0.00002 0.00011 -0.00002 0.00008 2.04319 R9 2.04137 -0.00008 -0.00016 -0.00013 -0.00029 2.04108 A1 1.97703 -0.00001 0.00002 0.00005 0.00007 1.97710 A2 2.15087 0.00004 0.00014 0.00018 0.00032 2.15119 A3 2.15524 -0.00003 -0.00016 -0.00020 -0.00037 2.15488 A4 2.11830 0.00022 0.00063 0.00073 0.00136 2.11966 A5 2.16930 -0.00032 -0.00049 -0.00131 -0.00180 2.16750 A6 1.99549 0.00009 -0.00014 0.00060 0.00045 1.99594 A7 1.99708 -0.00006 0.00010 -0.00060 -0.00050 1.99657 A8 2.16836 -0.00021 -0.00054 -0.00079 -0.00134 2.16702 A9 2.11767 0.00027 0.00045 0.00139 0.00184 2.11951 A10 2.15521 -0.00004 -0.00068 0.00010 -0.00059 2.15462 A11 2.15173 -0.00005 -0.00010 -0.00009 -0.00020 2.15153 A12 1.97623 0.00008 0.00079 -0.00001 0.00078 1.97701 D1 0.00248 0.00001 -0.00094 0.00033 -0.00060 0.00187 D2 3.12846 0.00006 -0.00127 0.00226 0.00099 3.12945 D3 -3.12883 -0.00012 -0.00065 -0.00327 -0.00393 -3.13276 D4 -0.00285 -0.00007 -0.00099 -0.00135 -0.00233 -0.00518 D5 -2.37706 -0.00003 0.00513 -0.00485 0.00029 -2.37677 D6 0.77797 -0.00003 0.00512 -0.00481 0.00031 0.77828 D7 0.74991 0.00001 0.00483 -0.00304 0.00179 0.75170 D8 -2.37825 0.00002 0.00482 -0.00300 0.00181 -2.37644 D9 -0.00630 0.00004 -0.00036 0.00114 0.00078 -0.00552 D10 3.12890 -0.00003 0.00019 -0.00009 0.00010 3.12899 D11 -3.13358 0.00005 -0.00037 0.00119 0.00082 -3.13276 D12 0.00162 -0.00002 0.00018 -0.00004 0.00014 0.00176 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.006177 0.001800 NO RMS Displacement 0.002247 0.001200 NO Predicted change in Energy=-1.765436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.190836 3.788818 0.078524 2 1 0 -4.772398 4.689001 -0.055962 3 1 0 -4.784492 2.938079 0.382681 4 6 0 -2.871306 3.736547 -0.105447 5 1 0 -2.301394 4.620824 -0.405955 6 6 0 -2.057676 2.526812 0.085867 7 1 0 -1.118881 2.693812 0.622175 8 6 0 -2.399154 1.316786 -0.358369 9 1 0 -3.314164 1.116497 -0.898418 10 1 0 -1.784772 0.439378 -0.219468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081063 1.805072 0.000000 4 C 1.333318 2.126915 2.129813 0.000000 5 H 2.120600 2.496598 3.101509 1.094098 0.000000 6 C 2.478525 3.473456 2.773584 1.470393 2.164758 7 H 3.306283 4.217682 3.681539 2.165115 2.483700 8 C 3.084144 4.134679 2.977849 2.478334 3.305826 9 H 2.977293 3.949553 2.668565 2.773011 3.680833 10 H 4.134815 5.197302 3.950243 3.473454 4.217365 6 7 8 9 10 6 C 0.000000 7 H 1.094008 0.000000 8 C 1.333459 2.120558 0.000000 9 H 2.129921 3.101515 1.081208 0.000000 10 H 2.127225 2.496848 1.080095 1.805133 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538725 -0.477576 -0.102272 2 1 0 2.595969 -0.457270 0.117844 3 1 0 1.214149 -1.404399 -0.554318 4 6 0 0.719220 0.542932 0.152116 5 1 0 1.085046 1.469925 0.603674 6 6 0 -0.719333 0.543095 -0.152222 7 1 0 -1.085654 1.470012 -0.603317 8 6 0 -1.538629 -0.477741 0.102262 9 1 0 -1.213388 -1.404664 0.553971 10 1 0 -2.596017 -0.457861 -0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5248298 5.5934064 4.6168591 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105612697 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000086 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464525163167E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.000128788 -0.000021394 -0.000038111 2 1 -0.000010242 0.000013212 0.000020819 3 1 -0.000021729 -0.000025757 0.000038153 4 6 0.000123294 0.000332745 -0.000111702 5 1 -0.000054531 -0.000091774 0.000049105 6 6 0.000217344 -0.000261734 0.000094506 7 1 -0.000085021 0.000027996 -0.000054459 8 6 -0.000093582 0.000010893 0.000016539 9 1 0.000036693 0.000002909 -0.000009907 10 1 0.000016563 0.000012903 -0.000004943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332745 RMS 0.000103397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000226667 RMS 0.000059898 Search for a local minimum. Step number 26 out of a maximum of 43 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 20 22 21 23 24 25 26 DE= -2.02D-06 DEPred=-1.77D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-03 DXNew= 9.0918D-01 1.9948D-02 Trust test= 1.14D+00 RLast= 6.65D-03 DXMaxT set to 5.41D-01 ITU= 1 1 1 0 -1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.01957 0.02476 0.02649 0.02724 Eigenvalues --- 0.04253 0.04687 0.09421 0.12997 0.13870 Eigenvalues --- 0.15582 0.16040 0.16041 0.17937 0.21888 Eigenvalues --- 0.31414 0.32101 0.32545 0.32768 0.33593 Eigenvalues --- 0.37220 0.52223 0.79074 0.82012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-2.00246068D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17247 -0.17443 0.00195 Iteration 1 RMS(Cart)= 0.00050654 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00001 0.00005 -0.00003 0.00002 2.04113 R2 2.04291 0.00004 0.00010 0.00005 0.00015 2.04306 R3 2.51961 0.00016 0.00010 0.00011 0.00020 2.51981 R4 2.06755 -0.00012 -0.00012 -0.00036 -0.00048 2.06706 R5 2.77864 0.00023 0.00007 0.00047 0.00054 2.77918 R6 2.06737 -0.00010 -0.00014 -0.00026 -0.00040 2.06697 R7 2.51987 -0.00001 -0.00003 -0.00008 -0.00011 2.51976 R8 2.04319 -0.00003 0.00001 -0.00010 -0.00009 2.04310 R9 2.04108 0.00000 -0.00005 0.00005 0.00001 2.04109 A1 1.97710 -0.00001 0.00001 0.00000 0.00001 1.97711 A2 2.15119 0.00001 0.00005 0.00004 0.00009 2.15128 A3 2.15488 0.00000 -0.00006 -0.00004 -0.00010 2.15478 A4 2.11966 0.00004 0.00022 0.00022 0.00044 2.12010 A5 2.16750 -0.00007 -0.00030 -0.00033 -0.00063 2.16688 A6 1.99594 0.00003 0.00008 0.00010 0.00018 1.99613 A7 1.99657 -0.00004 -0.00009 -0.00018 -0.00027 1.99631 A8 2.16702 -0.00001 -0.00022 -0.00007 -0.00028 2.16674 A9 2.11951 0.00005 0.00031 0.00025 0.00055 2.12006 A10 2.15462 0.00002 -0.00008 0.00023 0.00015 2.15477 A11 2.15153 -0.00003 -0.00003 -0.00018 -0.00022 2.15132 A12 1.97701 0.00001 0.00011 -0.00005 0.00007 1.97708 D1 0.00187 -0.00001 -0.00008 -0.00043 -0.00051 0.00136 D2 3.12945 -0.00002 0.00021 -0.00101 -0.00080 3.12865 D3 -3.13276 0.00003 -0.00066 0.00103 0.00037 -3.13239 D4 -0.00518 0.00002 -0.00038 0.00046 0.00008 -0.00510 D5 -2.37677 0.00000 -0.00009 0.00037 0.00028 -2.37649 D6 0.77828 0.00001 -0.00009 0.00035 0.00027 0.77854 D7 0.75170 -0.00001 0.00018 -0.00017 0.00001 0.75171 D8 -2.37644 -0.00001 0.00018 -0.00019 0.00000 -2.37645 D9 -0.00552 0.00002 0.00014 0.00046 0.00061 -0.00492 D10 3.12899 -0.00001 0.00001 -0.00007 -0.00006 3.12893 D11 -3.13276 0.00003 0.00015 0.00045 0.00060 -3.13216 D12 0.00176 -0.00001 0.00002 -0.00009 -0.00007 0.00169 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-2.213143D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3333 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0941 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4704 -DE/DX = 0.0002 ! ! R6 R(6,7) 1.094 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2794 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2542 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4479 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1887 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.359 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3953 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1613 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4388 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4508 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2736 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2745 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1074 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.3043 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4939 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.297 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1788 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.592 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0692 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1601 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3165 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2781 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4938 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.190836 3.788818 0.078524 2 1 0 -4.772398 4.689001 -0.055962 3 1 0 -4.784492 2.938079 0.382681 4 6 0 -2.871306 3.736547 -0.105447 5 1 0 -2.301394 4.620824 -0.405955 6 6 0 -2.057676 2.526812 0.085867 7 1 0 -1.118881 2.693812 0.622175 8 6 0 -2.399154 1.316786 -0.358369 9 1 0 -3.314164 1.116497 -0.898418 10 1 0 -1.784772 0.439378 -0.219468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081063 1.805072 0.000000 4 C 1.333318 2.126915 2.129813 0.000000 5 H 2.120600 2.496598 3.101509 1.094098 0.000000 6 C 2.478525 3.473456 2.773584 1.470393 2.164758 7 H 3.306283 4.217682 3.681539 2.165115 2.483700 8 C 3.084144 4.134679 2.977849 2.478334 3.305826 9 H 2.977293 3.949553 2.668565 2.773011 3.680833 10 H 4.134815 5.197302 3.950243 3.473454 4.217365 6 7 8 9 10 6 C 0.000000 7 H 1.094008 0.000000 8 C 1.333459 2.120558 0.000000 9 H 2.129921 3.101515 1.081208 0.000000 10 H 2.127225 2.496848 1.080095 1.805133 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538725 -0.477576 -0.102272 2 1 0 2.595969 -0.457270 0.117844 3 1 0 1.214149 -1.404399 -0.554318 4 6 0 0.719220 0.542932 0.152116 5 1 0 1.085046 1.469925 0.603674 6 6 0 -0.719333 0.543095 -0.152222 7 1 0 -1.085654 1.470012 -0.603317 8 6 0 -1.538629 -0.477741 0.102262 9 1 0 -1.213388 -1.404664 0.553971 10 1 0 -2.596017 -0.457861 -0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5248298 5.5934064 4.6168591 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03434 -0.94205 -0.80284 -0.68307 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47182 -0.43501 -0.41330 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06361 0.16006 0.19569 0.21079 Alpha virt. eigenvalues -- 0.21447 0.21755 0.23288 0.23335 0.23587 Alpha virt. eigenvalues -- 0.24261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03434 -0.94205 -0.80284 -0.68307 -0.61423 1 1 C 1S 0.36789 -0.47757 0.37307 0.22771 -0.04121 2 1PX -0.11694 0.02861 0.10609 0.12975 -0.34793 3 1PY 0.10335 -0.09698 -0.13100 -0.29631 -0.14134 4 1PZ 0.02206 -0.02768 -0.01876 -0.11762 -0.09485 5 2 H 1S 0.12219 -0.21094 0.22883 0.17464 -0.25318 6 3 H 1S 0.14537 -0.17419 0.22753 0.26525 0.14773 7 4 C 1S 0.50857 -0.32380 -0.28406 -0.30956 0.00217 8 1PX -0.05419 -0.22648 0.23262 -0.14594 -0.29113 9 1PY -0.08923 0.10312 -0.23121 -0.13376 -0.30513 10 1PZ -0.03969 0.01367 -0.01211 -0.12955 -0.11802 11 5 H 1S 0.18136 -0.13785 -0.19860 -0.27735 -0.26575 12 6 C 1S 0.50836 0.32421 -0.28393 0.30962 0.00219 13 1PX 0.05433 -0.22629 -0.23269 -0.14613 0.29111 14 1PY -0.08920 -0.10309 -0.23121 0.13392 -0.30516 15 1PZ 0.03971 0.01371 0.01206 -0.12955 0.11780 16 7 H 1S 0.18127 0.13807 -0.19847 0.27754 -0.26575 17 8 C 1S 0.36762 0.47762 0.37329 -0.22771 -0.04128 18 1PX 0.11689 0.02868 -0.10608 0.12958 0.34801 19 1PY 0.10331 0.09706 -0.13096 0.29634 -0.14110 20 1PZ -0.02204 -0.02768 0.01874 -0.11760 0.09457 21 9 H 1S 0.14529 0.17417 0.22756 -0.26520 0.14761 22 10 H 1S 0.12207 0.21092 0.22898 -0.17467 -0.25318 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47182 -0.43501 -0.41330 1 1 C 1S -0.01897 -0.01251 -0.01540 -0.00801 0.04578 2 1PX -0.15712 0.44835 -0.19196 0.31083 -0.14279 3 1PY 0.40266 -0.07087 -0.38433 0.11615 -0.06675 4 1PZ 0.16547 0.15166 -0.08553 0.12743 0.42760 5 2 H 1S -0.09554 0.32548 -0.17130 0.27266 -0.01809 6 3 H 1S -0.27091 -0.09274 0.31024 -0.21719 -0.04693 7 4 C 1S 0.00863 -0.05362 0.08176 0.05066 -0.02556 8 1PX 0.31072 -0.04399 -0.06046 -0.40037 -0.08568 9 1PY -0.30642 0.24093 0.20620 -0.14868 -0.32735 10 1PZ -0.00036 0.24797 0.25067 -0.11149 0.38932 11 5 H 1S -0.11299 0.17822 0.25724 -0.23411 -0.14595 12 6 C 1S 0.00864 0.05354 -0.08175 0.05076 0.02558 13 1PX -0.31068 -0.04416 -0.06036 0.40051 -0.08516 14 1PY -0.30604 -0.24142 -0.20647 -0.14876 0.32704 15 1PZ -0.00002 0.24789 0.25074 0.11073 0.38927 16 7 H 1S -0.11255 -0.17844 -0.25738 -0.23396 0.14577 17 8 C 1S -0.01897 0.01252 0.01541 -0.00804 -0.04585 18 1PX 0.15656 0.44850 -0.19230 -0.31075 -0.14280 19 1PY 0.40249 0.07137 0.38468 0.11587 0.06650 20 1PZ -0.16555 0.15119 -0.08549 -0.12758 0.42730 21 9 H 1S -0.27082 0.09247 -0.31058 -0.21716 0.04677 22 10 H 1S -0.09533 -0.32550 0.17143 0.27254 0.01832 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06361 0.16006 0.19569 1 1 C 1S 0.02282 -0.02412 -0.03295 0.00382 -0.08184 2 1PX 0.07065 -0.07674 0.10650 0.13619 0.01781 3 1PY 0.23484 -0.23123 0.13215 0.00108 -0.29692 4 1PZ -0.49356 0.48043 -0.41000 0.03084 -0.09009 5 2 H 1S -0.01035 0.00739 0.01027 -0.21689 0.08763 6 3 H 1S -0.00864 -0.00149 -0.00266 0.09541 -0.25096 7 4 C 1S -0.00549 0.00907 0.00682 -0.27177 -0.03655 8 1PX 0.07219 0.08610 -0.09148 0.57601 0.04525 9 1PY 0.11066 0.16883 -0.21643 0.02136 -0.35046 10 1PZ -0.41728 -0.41326 0.49315 0.12150 -0.20158 11 5 H 1S -0.06070 0.04702 0.06029 -0.05965 0.39876 12 6 C 1S -0.00545 -0.00906 0.00687 0.27188 -0.03604 13 1PX -0.07215 0.08599 0.09137 0.57602 -0.04490 14 1PY 0.11075 -0.16876 -0.21624 -0.02102 -0.35063 15 1PZ 0.41759 -0.41353 -0.49306 0.12118 0.20154 16 7 H 1S -0.06056 -0.04698 0.06027 0.05918 0.39856 17 8 C 1S 0.02280 0.02412 -0.03300 -0.00366 -0.08203 18 1PX -0.07046 -0.07658 -0.10629 0.13625 -0.01754 19 1PY 0.23471 0.23117 0.13189 -0.00091 -0.29734 20 1PZ 0.49393 0.48071 0.40990 0.03069 0.09023 21 9 H 1S -0.00857 0.00151 -0.00269 -0.09535 -0.25129 22 10 H 1S -0.01039 -0.00738 0.01033 0.21672 0.08800 16 17 18 19 20 V V V V V Eigenvalues -- 0.21079 0.21447 0.21755 0.23288 0.23335 1 1 C 1S 0.07955 0.19018 -0.09194 0.17701 0.40628 2 1PX -0.07983 -0.22647 0.44271 0.37063 0.11918 3 1PY -0.18175 0.36098 -0.12702 0.07901 0.09349 4 1PZ -0.10748 0.11608 0.04468 0.10420 0.05733 5 2 H 1S 0.04511 0.02336 -0.35014 -0.45949 -0.39225 6 3 H 1S -0.30187 0.13416 0.13336 0.08394 -0.14916 7 4 C 1S -0.24599 -0.39039 0.26624 0.04331 -0.23275 8 1PX 0.04777 -0.15172 0.17605 -0.22255 -0.20557 9 1PY -0.29882 0.22530 -0.14693 -0.12033 0.03860 10 1PZ -0.07887 0.03277 -0.04472 -0.08829 -0.00907 11 5 H 1S 0.43773 0.14991 -0.10818 0.14911 0.18456 12 6 C 1S 0.24517 0.39097 0.26631 -0.04346 -0.23243 13 1PX 0.04826 -0.15212 -0.17598 -0.22244 0.20550 14 1PY 0.29900 -0.22515 -0.14629 0.12067 0.03899 15 1PZ -0.07876 0.03262 0.04454 -0.08833 0.00888 16 7 H 1S -0.43716 -0.15071 -0.10889 -0.14928 0.18412 17 8 C 1S -0.07936 -0.19048 -0.09234 -0.17675 0.40713 18 1PX -0.07912 -0.22655 -0.44250 0.37097 -0.11936 19 1PY 0.18237 -0.36119 -0.12631 -0.07873 0.09266 20 1PZ -0.10746 0.11609 -0.04480 0.10396 -0.05691 21 9 H 1S 0.30191 -0.13388 0.13448 -0.08406 -0.15041 22 10 H 1S -0.04448 -0.02340 -0.34980 0.45954 -0.39285 21 22 V V Eigenvalues -- 0.23587 0.24261 1 1 C 1S -0.20232 -0.37916 2 1PX 0.07779 0.06662 3 1PY 0.30191 0.14936 4 1PZ 0.14603 0.06872 5 2 H 1S 0.02541 0.16948 6 3 H 1S 0.42540 0.40942 7 4 C 1S -0.17825 -0.01289 8 1PX -0.11164 0.02152 9 1PY -0.15639 -0.28334 10 1PZ -0.10911 -0.08052 11 5 H 1S 0.27813 0.20682 12 6 C 1S -0.17824 0.01327 13 1PX 0.11167 0.02109 14 1PY -0.15752 0.28279 15 1PZ 0.10934 -0.08019 16 7 H 1S 0.27900 -0.20673 17 8 C 1S -0.20338 0.37752 18 1PX -0.07803 0.06644 19 1PY 0.30194 -0.14884 20 1PZ -0.14591 0.06836 21 9 H 1S 0.42607 -0.40774 22 10 H 1S 0.02610 -0.16875 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11915 2 1PX 0.03939 1.09639 3 1PY -0.05130 0.04587 1.06598 4 1PZ -0.00993 0.02895 0.02957 1.04961 5 2 H 1S 0.55679 0.79026 0.04378 0.17607 0.85115 6 3 H 1S 0.55356 -0.26963 -0.68648 -0.34071 -0.00047 7 4 C 1S 0.32545 -0.32375 0.38950 0.09251 -0.01424 8 1PX 0.30058 -0.11431 0.39583 -0.05576 0.00119 9 1PY -0.39572 0.40519 -0.19062 -0.40230 0.00988 10 1PZ -0.09609 -0.05721 -0.39953 0.79946 0.00286 11 5 H 1S -0.00797 0.00464 -0.02165 -0.01315 -0.02237 12 6 C 1S -0.00452 0.01840 0.00050 0.01516 0.05263 13 1PX -0.01081 0.02879 -0.00663 -0.00262 0.07807 14 1PY 0.00785 0.00175 -0.01071 0.03009 -0.00601 15 1PZ -0.00458 0.02116 -0.01215 -0.01013 0.01767 16 7 H 1S 0.03271 -0.04111 0.00358 0.07040 -0.01135 17 8 C 1S -0.01058 0.01278 0.01823 -0.03170 0.00385 18 1PX -0.01276 0.00771 -0.00467 0.00002 0.00205 19 1PY 0.01821 0.00472 0.04771 -0.09509 -0.00700 20 1PZ 0.03169 0.00009 0.09513 -0.13938 -0.01000 21 9 H 1S 0.00229 -0.00957 -0.00112 0.00728 -0.00279 22 10 H 1S 0.00385 -0.00206 -0.00701 0.01002 0.00861 6 7 8 9 10 6 3 H 1S 0.84623 7 4 C 1S 0.00430 1.10578 8 1PX -0.01144 0.01171 0.97875 9 1PY 0.01448 0.05836 0.02667 1.03805 10 1PZ 0.00343 0.02513 0.00897 0.03118 0.99014 11 5 H 1S 0.08894 0.56253 0.27278 0.68036 0.32789 12 6 C 1S -0.01914 0.26166 -0.46097 -0.02298 -0.10665 13 1PX -0.02844 0.46095 -0.63690 -0.02240 -0.18306 14 1PY 0.00015 -0.02302 0.02247 0.09269 0.01956 15 1PZ -0.00390 0.10653 -0.18290 -0.01957 0.18125 16 7 H 1S 0.00638 -0.02065 0.02969 0.01341 -0.01623 17 8 C 1S 0.00228 -0.00452 0.01081 0.00785 0.00459 18 1PX 0.00956 -0.01838 0.02875 -0.00177 0.02117 19 1PY -0.00111 0.00050 0.00661 -0.01071 0.01217 20 1PZ -0.00730 -0.01516 -0.00268 -0.03014 -0.01012 21 9 H 1S 0.01500 -0.01914 0.02845 0.00013 0.00393 22 10 H 1S -0.00279 0.05261 -0.07804 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S -0.02062 1.10582 13 1PX -0.02965 -0.01170 0.97876 14 1PY 0.01344 0.05839 -0.02667 1.03805 15 1PZ 0.01628 -0.02513 0.00894 -0.03114 0.99013 16 7 H 1S -0.00243 0.56262 -0.27298 0.68037 -0.32756 17 8 C 1S 0.03271 0.32538 -0.30052 -0.39582 0.09607 18 1PX 0.04107 0.32353 -0.11426 -0.40493 -0.05699 19 1PY 0.00358 0.38953 -0.39572 -0.19106 0.39942 20 1PZ -0.07047 -0.09257 -0.05557 0.40223 0.79972 21 9 H 1S 0.00639 0.00430 0.01144 0.01449 -0.00344 22 10 H 1S -0.01134 -0.01425 -0.00114 0.00991 -0.00285 16 17 18 19 20 16 7 H 1S 0.85874 17 8 C 1S -0.00796 1.11921 18 1PX -0.00465 -0.03937 1.09641 19 1PY -0.02164 -0.05129 -0.04589 1.06595 20 1PZ 0.01315 0.00992 0.02894 -0.02955 1.04954 21 9 H 1S 0.08891 0.55350 0.27010 -0.68649 0.34042 22 10 H 1S -0.02233 0.55684 -0.79035 0.04353 -0.17559 21 22 21 9 H 1S 0.84624 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11915 2 1PX 0.00000 1.09639 3 1PY 0.00000 0.00000 1.06598 4 1PZ 0.00000 0.00000 0.00000 1.04961 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84623 7 4 C 1S 0.00000 1.10578 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03805 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S 0.00000 1.10582 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03805 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85874 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09641 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04954 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84624 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11915 2 1PX 1.09639 3 1PY 1.06598 4 1PZ 1.04961 5 2 H 1S 0.85115 6 3 H 1S 0.84623 7 4 C 1S 1.10578 8 1PX 0.97875 9 1PY 1.03805 10 1PZ 0.99014 11 5 H 1S 0.85875 12 6 C 1S 1.10582 13 1PX 0.97876 14 1PY 1.03805 15 1PZ 0.99013 16 7 H 1S 0.85874 17 8 C 1S 1.11921 18 1PX 1.09641 19 1PY 1.06595 20 1PZ 1.04954 21 9 H 1S 0.84624 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851154 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846234 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112759 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858738 0.000000 0.000000 0.000000 8 C 0.000000 4.331116 0.000000 0.000000 9 H 0.000000 0.000000 0.846238 0.000000 10 H 0.000000 0.000000 0.000000 0.851161 Mulliken charges: 1 1 C -0.331128 2 H 0.148846 3 H 0.153766 4 C -0.112726 5 H 0.141254 6 C -0.112759 7 H 0.141262 8 C -0.331116 9 H 0.153762 10 H 0.148839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028516 4 C 0.028527 6 C 0.028504 8 C -0.028515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0006 Tot= 0.1429 N-N= 7.061056126969D+01 E-N=-1.143414791125D+02 KE=-1.311232144930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034339 -1.013641 2 O -0.942046 -0.919964 3 O -0.802842 -0.789236 4 O -0.683070 -0.673514 5 O -0.614231 -0.577722 6 O -0.544811 -0.475343 7 O -0.536743 -0.498344 8 O -0.471818 -0.460828 9 O -0.435013 -0.423399 10 O -0.413300 -0.383738 11 O -0.358996 -0.340431 12 V 0.019430 -0.241453 13 V 0.063610 -0.213461 14 V 0.160064 -0.164458 15 V 0.195690 -0.190251 16 V 0.210792 -0.215738 17 V 0.214465 -0.145218 18 V 0.217545 -0.160773 19 V 0.232876 -0.178304 20 V 0.233347 -0.205369 21 V 0.235874 -0.192448 22 V 0.242613 -0.195066 Total kinetic energy from orbitals=-1.311232144930D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|JR3915|24-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-4.1908361703,3.7888184,0.07 85242461|H,-4.7723978692,4.689001425,-0.0559623098|H,-4.7844924543,2.9 380789573,0.3826807659|C,-2.8713057474,3.7365472948,-0.1054468245|H,-2 .3013938139,4.6208243006,-0.4059545154|C,-2.0576762863,2.5268115251,0. 0858668665|H,-1.118880791,2.693811928,0.6221752687|C,-2.3991544959,1.3 167863668,-0.3583694207|H,-3.3141638376,1.1164970747,-0.8984179903|H,- 1.7847716841,0.4393776478,-0.2194681064||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0464525|RMSD=3.457e-009|RMSF=1.034e-004|Dipole=0.045752,0.0 319034,0.0069246|PG=C01 [X(C4H6)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:13:33 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1908361703,3.7888184,0.0785242461 H,0,-4.7723978692,4.689001425,-0.0559623098 H,0,-4.7844924543,2.9380789573,0.3826807659 C,0,-2.8713057474,3.7365472948,-0.1054468245 H,0,-2.3013938139,4.6208243006,-0.4059545154 C,0,-2.0576762863,2.5268115251,0.0858668665 H,0,-1.118880791,2.693811928,0.6221752687 C,0,-2.3991544959,1.3167863668,-0.3583694207 H,0,-3.3141638376,1.1164970747,-0.8984179903 H,0,-1.7847716841,0.4393776478,-0.2194681064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4704 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.094 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2794 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2542 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4653 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4479 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1887 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.359 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3953 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1613 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4388 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4508 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2736 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2745 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1074 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.3043 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.4939 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.297 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1788 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.592 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0692 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1601 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.3165 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2781 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4938 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.1008 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.190836 3.788818 0.078524 2 1 0 -4.772398 4.689001 -0.055962 3 1 0 -4.784492 2.938079 0.382681 4 6 0 -2.871306 3.736547 -0.105447 5 1 0 -2.301394 4.620824 -0.405955 6 6 0 -2.057676 2.526812 0.085867 7 1 0 -1.118881 2.693812 0.622175 8 6 0 -2.399154 1.316786 -0.358369 9 1 0 -3.314164 1.116497 -0.898418 10 1 0 -1.784772 0.439378 -0.219468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081063 1.805072 0.000000 4 C 1.333318 2.126915 2.129813 0.000000 5 H 2.120600 2.496598 3.101509 1.094098 0.000000 6 C 2.478525 3.473456 2.773584 1.470393 2.164758 7 H 3.306283 4.217682 3.681539 2.165115 2.483700 8 C 3.084144 4.134679 2.977849 2.478334 3.305826 9 H 2.977293 3.949553 2.668565 2.773011 3.680833 10 H 4.134815 5.197302 3.950243 3.473454 4.217365 6 7 8 9 10 6 C 0.000000 7 H 1.094008 0.000000 8 C 1.333459 2.120558 0.000000 9 H 2.129921 3.101515 1.081208 0.000000 10 H 2.127225 2.496848 1.080095 1.805133 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538725 -0.477576 -0.102272 2 1 0 2.595969 -0.457270 0.117844 3 1 0 1.214149 -1.404399 -0.554318 4 6 0 0.719220 0.542932 0.152116 5 1 0 1.085046 1.469925 0.603674 6 6 0 -0.719333 0.543095 -0.152222 7 1 0 -1.085654 1.470012 -0.603317 8 6 0 -1.538629 -0.477741 0.102262 9 1 0 -1.213388 -1.404664 0.553971 10 1 0 -2.596017 -0.457861 -0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5248298 5.5934064 4.6168591 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907768337556 -0.902487580244 -0.193266574747 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 4.905671362767 -0.864115328376 0.222693641808 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 2.294409521027 -2.653930159833 -1.047509577631 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 1.359127991266 1.025992516350 0.287457738291 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 2.050439086494 2.777756229360 1.140778983625 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 C6 Shell 6 SP 6 bf 12 - 15 -1.359341715314 1.026300045650 -0.287658827505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.051588281775 2.777919283937 -1.140104588634 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907587913846 -0.902799446704 0.193246298223 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 H9 Shell 9 S 6 bf 21 - 21 -2.292970749680 -2.654430983179 1.046853053688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905761136803 -0.865232252221 -0.221383318424 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105612697 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.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=887849. 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) = 0.464525163167E-01 A.U. after 2 cycles NFock= 1 Conv=0.28D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.76D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.94D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.86D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.69 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03434 -0.94205 -0.80284 -0.68307 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47182 -0.43501 -0.41330 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06361 0.16006 0.19569 0.21079 Alpha virt. eigenvalues -- 0.21447 0.21755 0.23288 0.23335 0.23587 Alpha virt. eigenvalues -- 0.24261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03434 -0.94205 -0.80284 -0.68307 -0.61423 1 1 C 1S 0.36789 -0.47757 0.37307 0.22771 -0.04121 2 1PX -0.11694 0.02861 0.10609 0.12975 -0.34793 3 1PY 0.10335 -0.09698 -0.13100 -0.29631 -0.14134 4 1PZ 0.02206 -0.02768 -0.01876 -0.11762 -0.09485 5 2 H 1S 0.12219 -0.21094 0.22883 0.17464 -0.25318 6 3 H 1S 0.14537 -0.17419 0.22753 0.26525 0.14773 7 4 C 1S 0.50857 -0.32380 -0.28406 -0.30956 0.00217 8 1PX -0.05419 -0.22648 0.23262 -0.14594 -0.29113 9 1PY -0.08923 0.10312 -0.23121 -0.13376 -0.30513 10 1PZ -0.03969 0.01367 -0.01211 -0.12955 -0.11802 11 5 H 1S 0.18136 -0.13785 -0.19860 -0.27735 -0.26575 12 6 C 1S 0.50836 0.32421 -0.28393 0.30962 0.00219 13 1PX 0.05433 -0.22629 -0.23269 -0.14613 0.29111 14 1PY -0.08920 -0.10309 -0.23121 0.13392 -0.30516 15 1PZ 0.03971 0.01371 0.01206 -0.12955 0.11780 16 7 H 1S 0.18127 0.13807 -0.19847 0.27754 -0.26575 17 8 C 1S 0.36762 0.47762 0.37329 -0.22771 -0.04128 18 1PX 0.11689 0.02868 -0.10608 0.12958 0.34801 19 1PY 0.10331 0.09706 -0.13096 0.29634 -0.14110 20 1PZ -0.02204 -0.02768 0.01874 -0.11760 0.09457 21 9 H 1S 0.14529 0.17417 0.22756 -0.26520 0.14761 22 10 H 1S 0.12207 0.21092 0.22898 -0.17467 -0.25318 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47182 -0.43501 -0.41330 1 1 C 1S -0.01897 -0.01251 -0.01540 -0.00801 0.04578 2 1PX -0.15712 0.44835 -0.19196 0.31083 -0.14279 3 1PY 0.40266 -0.07087 -0.38433 0.11615 -0.06675 4 1PZ 0.16547 0.15166 -0.08553 0.12743 0.42760 5 2 H 1S -0.09554 0.32548 -0.17130 0.27266 -0.01809 6 3 H 1S -0.27091 -0.09274 0.31024 -0.21719 -0.04693 7 4 C 1S 0.00863 -0.05362 0.08176 0.05066 -0.02556 8 1PX 0.31072 -0.04399 -0.06046 -0.40037 -0.08568 9 1PY -0.30642 0.24093 0.20620 -0.14868 -0.32735 10 1PZ -0.00036 0.24797 0.25067 -0.11149 0.38932 11 5 H 1S -0.11299 0.17822 0.25724 -0.23411 -0.14595 12 6 C 1S 0.00864 0.05354 -0.08175 0.05076 0.02558 13 1PX -0.31068 -0.04416 -0.06036 0.40051 -0.08516 14 1PY -0.30604 -0.24142 -0.20647 -0.14876 0.32704 15 1PZ -0.00002 0.24789 0.25074 0.11073 0.38927 16 7 H 1S -0.11255 -0.17844 -0.25738 -0.23396 0.14577 17 8 C 1S -0.01897 0.01252 0.01541 -0.00804 -0.04585 18 1PX 0.15656 0.44850 -0.19230 -0.31075 -0.14280 19 1PY 0.40249 0.07137 0.38468 0.11587 0.06650 20 1PZ -0.16555 0.15119 -0.08549 -0.12758 0.42730 21 9 H 1S -0.27082 0.09247 -0.31058 -0.21716 0.04677 22 10 H 1S -0.09533 -0.32550 0.17143 0.27254 0.01832 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06361 0.16006 0.19569 1 1 C 1S 0.02282 -0.02412 -0.03295 0.00382 -0.08184 2 1PX 0.07065 -0.07674 0.10650 0.13619 0.01781 3 1PY 0.23484 -0.23123 0.13215 0.00108 -0.29692 4 1PZ -0.49356 0.48043 -0.41000 0.03084 -0.09009 5 2 H 1S -0.01035 0.00739 0.01027 -0.21689 0.08763 6 3 H 1S -0.00864 -0.00149 -0.00266 0.09541 -0.25096 7 4 C 1S -0.00549 0.00907 0.00682 -0.27177 -0.03655 8 1PX 0.07219 0.08610 -0.09148 0.57601 0.04525 9 1PY 0.11066 0.16883 -0.21643 0.02136 -0.35046 10 1PZ -0.41728 -0.41326 0.49315 0.12150 -0.20158 11 5 H 1S -0.06070 0.04702 0.06029 -0.05965 0.39876 12 6 C 1S -0.00545 -0.00906 0.00687 0.27188 -0.03604 13 1PX -0.07215 0.08599 0.09137 0.57602 -0.04490 14 1PY 0.11075 -0.16876 -0.21624 -0.02102 -0.35063 15 1PZ 0.41759 -0.41353 -0.49306 0.12118 0.20154 16 7 H 1S -0.06056 -0.04698 0.06027 0.05918 0.39856 17 8 C 1S 0.02280 0.02412 -0.03300 -0.00366 -0.08203 18 1PX -0.07046 -0.07658 -0.10629 0.13625 -0.01754 19 1PY 0.23471 0.23117 0.13189 -0.00091 -0.29734 20 1PZ 0.49393 0.48071 0.40990 0.03069 0.09023 21 9 H 1S -0.00857 0.00151 -0.00269 -0.09535 -0.25129 22 10 H 1S -0.01039 -0.00738 0.01033 0.21672 0.08800 16 17 18 19 20 V V V V V Eigenvalues -- 0.21079 0.21447 0.21755 0.23288 0.23335 1 1 C 1S 0.07955 0.19018 -0.09194 0.17701 0.40628 2 1PX -0.07983 -0.22647 0.44271 0.37063 0.11918 3 1PY -0.18175 0.36098 -0.12702 0.07901 0.09349 4 1PZ -0.10748 0.11608 0.04468 0.10420 0.05733 5 2 H 1S 0.04511 0.02336 -0.35014 -0.45949 -0.39225 6 3 H 1S -0.30187 0.13416 0.13336 0.08394 -0.14916 7 4 C 1S -0.24599 -0.39039 0.26624 0.04331 -0.23275 8 1PX 0.04777 -0.15172 0.17605 -0.22255 -0.20557 9 1PY -0.29882 0.22530 -0.14693 -0.12033 0.03860 10 1PZ -0.07887 0.03277 -0.04472 -0.08829 -0.00907 11 5 H 1S 0.43773 0.14991 -0.10818 0.14911 0.18456 12 6 C 1S 0.24517 0.39097 0.26631 -0.04346 -0.23243 13 1PX 0.04826 -0.15212 -0.17598 -0.22244 0.20550 14 1PY 0.29900 -0.22515 -0.14629 0.12067 0.03899 15 1PZ -0.07876 0.03262 0.04454 -0.08833 0.00888 16 7 H 1S -0.43716 -0.15071 -0.10889 -0.14928 0.18412 17 8 C 1S -0.07936 -0.19048 -0.09234 -0.17675 0.40713 18 1PX -0.07912 -0.22655 -0.44250 0.37097 -0.11936 19 1PY 0.18237 -0.36119 -0.12631 -0.07873 0.09266 20 1PZ -0.10746 0.11609 -0.04480 0.10396 -0.05691 21 9 H 1S 0.30191 -0.13388 0.13448 -0.08406 -0.15041 22 10 H 1S -0.04448 -0.02340 -0.34980 0.45953 -0.39285 21 22 V V Eigenvalues -- 0.23587 0.24261 1 1 C 1S -0.20232 -0.37916 2 1PX 0.07779 0.06662 3 1PY 0.30191 0.14936 4 1PZ 0.14603 0.06872 5 2 H 1S 0.02541 0.16948 6 3 H 1S 0.42540 0.40942 7 4 C 1S -0.17825 -0.01289 8 1PX -0.11164 0.02152 9 1PY -0.15639 -0.28334 10 1PZ -0.10911 -0.08052 11 5 H 1S 0.27813 0.20682 12 6 C 1S -0.17824 0.01327 13 1PX 0.11167 0.02109 14 1PY -0.15752 0.28279 15 1PZ 0.10934 -0.08019 16 7 H 1S 0.27900 -0.20673 17 8 C 1S -0.20338 0.37752 18 1PX -0.07803 0.06644 19 1PY 0.30194 -0.14884 20 1PZ -0.14591 0.06836 21 9 H 1S 0.42607 -0.40774 22 10 H 1S 0.02610 -0.16875 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11915 2 1PX 0.03939 1.09639 3 1PY -0.05130 0.04587 1.06598 4 1PZ -0.00993 0.02895 0.02957 1.04961 5 2 H 1S 0.55679 0.79026 0.04378 0.17607 0.85115 6 3 H 1S 0.55356 -0.26963 -0.68648 -0.34071 -0.00047 7 4 C 1S 0.32545 -0.32375 0.38950 0.09251 -0.01424 8 1PX 0.30058 -0.11431 0.39583 -0.05576 0.00119 9 1PY -0.39572 0.40519 -0.19062 -0.40230 0.00988 10 1PZ -0.09609 -0.05721 -0.39953 0.79946 0.00286 11 5 H 1S -0.00797 0.00464 -0.02165 -0.01315 -0.02237 12 6 C 1S -0.00452 0.01840 0.00050 0.01516 0.05263 13 1PX -0.01081 0.02879 -0.00663 -0.00262 0.07807 14 1PY 0.00785 0.00175 -0.01071 0.03009 -0.00601 15 1PZ -0.00458 0.02116 -0.01215 -0.01013 0.01767 16 7 H 1S 0.03271 -0.04111 0.00358 0.07040 -0.01135 17 8 C 1S -0.01058 0.01278 0.01823 -0.03170 0.00385 18 1PX -0.01276 0.00771 -0.00467 0.00002 0.00205 19 1PY 0.01821 0.00472 0.04771 -0.09509 -0.00700 20 1PZ 0.03169 0.00009 0.09513 -0.13938 -0.01000 21 9 H 1S 0.00229 -0.00957 -0.00112 0.00728 -0.00279 22 10 H 1S 0.00385 -0.00206 -0.00701 0.01002 0.00861 6 7 8 9 10 6 3 H 1S 0.84623 7 4 C 1S 0.00430 1.10578 8 1PX -0.01144 0.01171 0.97875 9 1PY 0.01448 0.05836 0.02667 1.03805 10 1PZ 0.00343 0.02513 0.00897 0.03118 0.99014 11 5 H 1S 0.08894 0.56253 0.27278 0.68036 0.32789 12 6 C 1S -0.01914 0.26166 -0.46097 -0.02298 -0.10665 13 1PX -0.02844 0.46095 -0.63690 -0.02240 -0.18306 14 1PY 0.00015 -0.02302 0.02247 0.09269 0.01956 15 1PZ -0.00390 0.10653 -0.18290 -0.01957 0.18125 16 7 H 1S 0.00638 -0.02065 0.02969 0.01341 -0.01623 17 8 C 1S 0.00228 -0.00452 0.01081 0.00785 0.00459 18 1PX 0.00956 -0.01838 0.02875 -0.00177 0.02117 19 1PY -0.00111 0.00050 0.00661 -0.01071 0.01217 20 1PZ -0.00730 -0.01516 -0.00268 -0.03014 -0.01012 21 9 H 1S 0.01500 -0.01914 0.02845 0.00013 0.00393 22 10 H 1S -0.00279 0.05261 -0.07804 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S -0.02062 1.10582 13 1PX -0.02965 -0.01170 0.97876 14 1PY 0.01344 0.05839 -0.02667 1.03805 15 1PZ 0.01628 -0.02513 0.00894 -0.03114 0.99013 16 7 H 1S -0.00243 0.56262 -0.27298 0.68037 -0.32756 17 8 C 1S 0.03271 0.32538 -0.30052 -0.39582 0.09607 18 1PX 0.04107 0.32353 -0.11426 -0.40493 -0.05699 19 1PY 0.00358 0.38953 -0.39572 -0.19106 0.39942 20 1PZ -0.07047 -0.09257 -0.05557 0.40223 0.79972 21 9 H 1S 0.00639 0.00430 0.01144 0.01449 -0.00344 22 10 H 1S -0.01134 -0.01425 -0.00114 0.00991 -0.00285 16 17 18 19 20 16 7 H 1S 0.85874 17 8 C 1S -0.00796 1.11921 18 1PX -0.00465 -0.03937 1.09641 19 1PY -0.02164 -0.05129 -0.04589 1.06595 20 1PZ 0.01315 0.00992 0.02894 -0.02955 1.04954 21 9 H 1S 0.08891 0.55350 0.27010 -0.68649 0.34042 22 10 H 1S -0.02233 0.55684 -0.79035 0.04353 -0.17559 21 22 21 9 H 1S 0.84624 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11915 2 1PX 0.00000 1.09639 3 1PY 0.00000 0.00000 1.06598 4 1PZ 0.00000 0.00000 0.00000 1.04961 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84623 7 4 C 1S 0.00000 1.10578 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03805 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S 0.00000 1.10582 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03805 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85874 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09641 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04954 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84624 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11915 2 1PX 1.09639 3 1PY 1.06598 4 1PZ 1.04961 5 2 H 1S 0.85115 6 3 H 1S 0.84623 7 4 C 1S 1.10578 8 1PX 0.97875 9 1PY 1.03805 10 1PZ 0.99014 11 5 H 1S 0.85875 12 6 C 1S 1.10582 13 1PX 0.97876 14 1PY 1.03805 15 1PZ 0.99013 16 7 H 1S 0.85874 17 8 C 1S 1.11921 18 1PX 1.09641 19 1PY 1.06595 20 1PZ 1.04954 21 9 H 1S 0.84624 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851154 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846234 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112759 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858738 0.000000 0.000000 0.000000 8 C 0.000000 4.331116 0.000000 0.000000 9 H 0.000000 0.000000 0.846238 0.000000 10 H 0.000000 0.000000 0.000000 0.851161 Mulliken charges: 1 1 C -0.331128 2 H 0.148846 3 H 0.153766 4 C -0.112726 5 H 0.141254 6 C -0.112759 7 H 0.141262 8 C -0.331116 9 H 0.153762 10 H 0.148839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028516 4 C 0.028527 6 C 0.028504 8 C -0.028515 APT charges: 1 1 C -0.427485 2 H 0.195552 3 H 0.168160 4 C -0.085313 5 H 0.149103 6 C -0.085454 7 H 0.149156 8 C -0.427421 9 H 0.168114 10 H 0.195571 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063773 4 C 0.063791 6 C 0.063702 8 C -0.063736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0006 Tot= 0.1429 N-N= 7.061056126969D+01 E-N=-1.143414791109D+02 KE=-1.311232144961D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034339 -1.013641 2 O -0.942046 -0.919964 3 O -0.802842 -0.789236 4 O -0.683070 -0.673514 5 O -0.614231 -0.577722 6 O -0.544811 -0.475343 7 O -0.536743 -0.498344 8 O -0.471818 -0.460828 9 O -0.435013 -0.423399 10 O -0.413300 -0.383738 11 O -0.358996 -0.340431 12 V 0.019430 -0.241453 13 V 0.063610 -0.213461 14 V 0.160064 -0.164458 15 V 0.195690 -0.190251 16 V 0.210792 -0.215738 17 V 0.214465 -0.145218 18 V 0.217545 -0.160773 19 V 0.232876 -0.178304 20 V 0.233347 -0.205369 21 V 0.235874 -0.192448 22 V 0.242613 -0.195066 Total kinetic energy from orbitals=-1.311232144961D+01 Exact polarizability: 50.239 0.003 36.596 -3.207 0.000 11.228 Approx polarizability: 30.384 0.000 29.159 -1.597 0.000 7.189 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 --- -7.7655 -6.1912 -0.8046 0.0615 0.0874 1.3107 Low frequencies --- 77.9574 281.8986 431.3758 Diagonal vibrational polarizability: 1.8283005 3.0005111 5.6175519 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 -- 77.9465 281.8985 431.3758 Red. masses -- 1.6818 2.2341 1.3839 Frc consts -- 0.0060 0.1046 0.1517 IR Inten -- 0.2007 0.7314 7.4037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.05 -0.02 0.49 3 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.25 -0.12 -0.16 0.19 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 -0.15 0.17 0.44 0.03 0.04 0.25 -0.12 0.16 0.20 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 0.17 -0.17 -0.39 -0.38 -0.11 -0.22 0.27 -0.06 -0.29 10 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.6842 675.1500 915.6028 Red. masses -- 1.7100 1.3261 1.5065 Frc consts -- 0.3647 0.3562 0.7441 IR Inten -- 1.8399 0.5702 5.0184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.02 -0.02 0.00 0.12 0.01 0.03 2 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 0.14 -0.52 -0.16 3 1 -0.26 0.24 -0.28 0.15 0.12 -0.36 -0.36 0.16 -0.02 4 6 0.09 0.14 -0.02 0.03 0.02 -0.11 0.08 0.01 0.02 5 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 -0.02 0.06 -0.03 6 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 -0.12 0.01 -0.03 9 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.7680 973.4053 1038.7418 Red. masses -- 1.1662 1.3848 1.5465 Frc consts -- 0.6017 0.7731 0.9831 IR Inten -- 28.9767 4.8028 38.7785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 2 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 3 1 0.15 0.05 -0.21 0.00 -0.10 0.20 0.34 -0.20 0.09 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1250 1046.8390 1137.2681 Red. masses -- 1.3422 1.3381 1.6113 Frc consts -- 0.8638 0.8640 1.2279 IR Inten -- 18.4553 134.4644 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 2 1 0.09 0.19 -0.46 -0.07 -0.20 0.39 0.04 0.03 -0.01 3 1 0.10 0.20 -0.49 -0.12 -0.16 0.43 0.27 -0.12 0.00 4 6 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.10 0.03 -0.05 -0.11 -0.02 -0.05 0.02 9 1 -0.08 0.18 0.43 -0.14 0.19 0.49 -0.27 -0.12 0.00 10 1 -0.08 0.17 0.41 -0.08 0.22 0.44 -0.04 0.03 0.01 13 14 15 A A A Frequencies -- 1259.7249 1286.3878 1328.6559 Red. masses -- 1.1423 1.3832 1.0875 Frc consts -- 1.0680 1.3485 1.1312 IR Inten -- 0.3147 0.1930 10.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.04 -0.01 2 1 0.00 0.05 0.02 0.01 -0.08 -0.04 -0.03 0.46 0.18 3 1 -0.19 0.12 0.01 0.34 -0.16 -0.02 -0.46 0.14 -0.04 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.05 -0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.04 -0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.6888 1778.6056 1790.0413 Red. masses -- 1.2757 8.4050 9.0995 Frc consts -- 1.3712 15.6657 17.1788 IR Inten -- 24.4753 2.3326 0.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.23 0.29 0.07 0.25 -0.29 -0.08 2 1 -0.02 0.49 0.20 -0.19 -0.03 -0.08 0.20 -0.01 0.03 3 1 -0.42 0.12 -0.04 0.10 0.16 0.10 -0.11 -0.18 -0.08 4 6 0.08 0.00 0.02 0.26 -0.32 -0.06 -0.38 0.29 0.05 5 1 -0.09 0.06 0.00 -0.23 -0.05 -0.10 0.00 0.20 0.09 6 6 -0.08 0.00 -0.02 0.28 0.34 -0.07 0.37 0.27 -0.04 7 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.02 0.19 -0.09 8 6 -0.03 -0.06 0.02 -0.25 -0.31 0.07 -0.23 -0.28 0.07 9 1 0.42 0.12 0.04 0.11 -0.17 0.10 0.10 -0.17 0.07 10 1 0.02 0.49 -0.20 -0.21 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.3420 2723.4393 2746.0393 Red. masses -- 1.0799 1.0829 1.0833 Frc consts -- 4.7117 4.7324 4.8129 IR Inten -- 32.9828 0.0356 74.8575 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 2 1 -0.37 0.02 -0.07 0.43 -0.02 0.08 -0.30 0.01 -0.06 3 1 -0.10 -0.37 -0.17 0.11 0.40 0.19 -0.06 -0.22 -0.10 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.13 0.33 0.16 -0.12 -0.31 -0.15 -0.19 -0.50 -0.24 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.14 -0.35 0.17 0.11 -0.28 0.14 -0.19 0.50 -0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.11 0.39 -0.19 -0.10 0.37 -0.18 -0.05 0.22 -0.10 10 1 -0.40 -0.02 -0.07 -0.41 -0.02 -0.07 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.0490 2784.6044 2790.6499 Red. masses -- 1.0857 1.0550 1.0544 Frc consts -- 4.8446 4.8197 4.8382 IR Inten -- 128.4799 141.1430 74.6112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.03 -0.03 -0.01 -0.03 0.04 0.01 2 1 0.25 -0.01 0.05 -0.48 -0.01 -0.10 0.50 0.01 0.10 3 1 0.05 0.21 0.10 0.15 0.42 0.20 -0.15 -0.44 -0.21 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.52 0.25 0.01 0.04 0.02 0.00 -0.02 -0.01 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 -0.01 0.01 8 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.03 -0.01 9 1 -0.05 0.21 -0.10 0.15 -0.43 0.21 0.15 -0.42 0.20 10 1 -0.25 -0.01 -0.05 -0.50 0.01 -0.10 -0.48 0.01 -0.10 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.84462 322.65512 390.90238 X 0.99998 0.00000 0.00663 Y 0.00000 1.00000 0.00003 Z -0.00663 -0.00003 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03303 0.26844 0.22157 Rotational constants (GHZ): 21.52483 5.59341 4.61686 Zero-point vibrational energy 206194.5 (Joules/Mol) 49.28167 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.59 620.65 865.69 971.39 (Kelvin) 1317.35 1346.36 1400.51 1494.52 1503.70 1506.17 1636.27 1812.46 1850.82 1911.64 1943.34 2559.01 2575.47 3915.40 3918.42 3950.93 3959.58 4006.42 4015.12 Zero-point correction= 0.078535 (Hartree/Particle) Thermal correction to Energy= 0.083452 Thermal correction to Enthalpy= 0.084396 Thermal correction to Gibbs Free Energy= 0.051318 Sum of electronic and zero-point Energies= 0.124988 Sum of electronic and thermal Energies= 0.129904 Sum of electronic and thermal Enthalpies= 0.130849 Sum of electronic and thermal Free Energies= 0.097770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.367 16.166 69.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 50.589 10.204 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248620D-23 -23.604463 -54.351285 Total V=0 0.330531D+13 12.519212 28.826551 Vib (Bot) 0.432451D-35 -35.364063 -81.428764 Vib (Bot) 1 0.264294D+01 0.422088 0.971894 Vib (Bot) 2 0.681340D+00 -0.166636 -0.383694 Vib (Bot) 3 0.403480D+00 -0.394178 -0.907628 Vib (Bot) 4 0.247740D+00 -0.606004 -1.395377 Vib (V=0) 0.574927D+01 0.759612 1.749072 Vib (V=0) 1 0.318982D+01 0.503767 1.159966 Vib (V=0) 2 0.134512D+01 0.128760 0.296482 Vib (V=0) 3 0.114249D+01 0.057853 0.133212 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368118D+05 4.565987 10.513575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128788 -0.000021394 -0.000038111 2 1 -0.000010242 0.000013212 0.000020819 3 1 -0.000021729 -0.000025757 0.000038153 4 6 0.000123294 0.000332746 -0.000111702 5 1 -0.000054531 -0.000091774 0.000049105 6 6 0.000217344 -0.000261734 0.000094506 7 1 -0.000085021 0.000027996 -0.000054460 8 6 -0.000093582 0.000010893 0.000016539 9 1 0.000036693 0.000002909 -0.000009907 10 1 0.000016563 0.000012903 -0.000004943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332746 RMS 0.000103397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226667 RMS 0.000059898 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 --- 0.00091 0.01925 0.02099 0.02549 0.02712 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10482 Eigenvalues --- 0.10541 0.10955 0.11249 0.13349 0.14004 Eigenvalues --- 0.26893 0.26927 0.27497 0.27635 0.28095 Eigenvalues --- 0.28165 0.42754 0.77735 0.78900 Angle between quadratic step and forces= 48.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049768 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00001 0.00000 0.00002 0.00002 2.04113 R2 2.04291 0.00004 0.00000 0.00014 0.00014 2.04305 R3 2.51961 0.00016 0.00000 0.00021 0.00021 2.51982 R4 2.06755 -0.00012 0.00000 -0.00062 -0.00062 2.06692 R5 2.77864 0.00023 0.00000 0.00074 0.00074 2.77938 R6 2.06737 -0.00010 0.00000 -0.00045 -0.00045 2.06692 R7 2.51987 -0.00001 0.00000 -0.00006 -0.00006 2.51982 R8 2.04319 -0.00003 0.00000 -0.00013 -0.00013 2.04305 R9 2.04108 0.00000 0.00000 0.00004 0.00004 2.04113 A1 1.97710 -0.00001 0.00000 -0.00002 -0.00002 1.97708 A2 2.15119 0.00001 0.00000 0.00007 0.00007 2.15126 A3 2.15488 0.00000 0.00000 -0.00005 -0.00005 2.15483 A4 2.11966 0.00004 0.00000 0.00047 0.00047 2.12013 A5 2.16750 -0.00007 0.00000 -0.00071 -0.00071 2.16680 A6 1.99594 0.00003 0.00000 0.00023 0.00023 1.99617 A7 1.99657 -0.00004 0.00000 -0.00040 -0.00040 1.99617 A8 2.16702 -0.00001 0.00000 -0.00023 -0.00023 2.16680 A9 2.11951 0.00005 0.00000 0.00063 0.00063 2.12013 A10 2.15462 0.00002 0.00000 0.00020 0.00020 2.15483 A11 2.15153 -0.00003 0.00000 -0.00027 -0.00027 2.15126 A12 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 D1 0.00187 -0.00001 0.00000 -0.00014 -0.00014 0.00174 D2 3.12945 -0.00002 0.00000 -0.00052 -0.00052 3.12893 D3 -3.13276 0.00003 0.00000 0.00073 0.00073 -3.13203 D4 -0.00518 0.00002 0.00000 0.00034 0.00034 -0.00484 D5 -2.37677 0.00000 0.00000 -0.00033 -0.00033 -2.37710 D6 0.77828 0.00001 0.00000 -0.00030 -0.00030 0.77797 D7 0.75170 -0.00001 0.00000 -0.00069 -0.00069 0.75101 D8 -2.37644 -0.00001 0.00000 -0.00066 -0.00066 -2.37710 D9 -0.00552 0.00002 0.00000 0.00068 0.00068 -0.00484 D10 3.12899 -0.00001 0.00000 -0.00006 -0.00006 3.12893 D11 -3.13276 0.00003 0.00000 0.00072 0.00072 -3.13203 D12 0.00176 -0.00001 0.00000 -0.00002 -0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.721021D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3333 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0941 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4704 -DE/DX = 0.0002 ! ! R6 R(6,7) 1.094 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2794 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2542 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4479 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1887 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.359 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3953 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1613 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4388 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4508 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2736 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2745 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1074 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.3043 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4939 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.297 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1788 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.592 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0692 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1601 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3165 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2781 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4938 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H6|JR3915|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.1908361703,3.7888184,0.0785242461|H,-4.772397 8692,4.689001425,-0.0559623098|H,-4.7844924543,2.9380789573,0.38268076 59|C,-2.8713057474,3.7365472948,-0.1054468245|H,-2.3013938139,4.620824 3006,-0.4059545154|C,-2.0576762863,2.5268115251,0.0858668665|H,-1.1188 80791,2.693811928,0.6221752687|C,-2.3991544959,1.3167863668,-0.3583694 207|H,-3.3141638376,1.1164970747,-0.8984179903|H,-1.7847716841,0.43937 76478,-0.2194681064||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464525|R MSD=2.766e-010|RMSF=1.034e-004|ZeroPoint=0.0785353|Thermal=0.0834519|D ipole=0.045752,0.0319035,0.0069246|DipoleDeriv=-0.4335539,0.1094185,0. 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:13:36 2018.