Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10152. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------- butadiene opt min ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49046 0.36892 0.00003 C -0.0953 0.36892 0.00003 C -1.54283 2.87619 -0.0017 C -2.24043 1.66798 -0.00071 H -2.04022 -0.5834 0.00048 H 0.4397 -0.55773 0.00131 H -2.0778 3.80285 -0.00263 H -3.34003 1.66816 -0.00089 H -0.47283 2.87616 -0.00154 H 0.4397 1.29557 -0.00125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.5 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,10) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(6,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -0.0468 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 179.948 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D10 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D11 D(9,3,4,1) -0.025 estimate D2E/DX2 ! ! D12 D(9,3,4,8) -179.9993 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 -1.490463 0.368921 0.000026 2 6 0 -0.095303 0.368921 0.000026 3 6 0 -1.542827 2.876185 -0.001704 4 6 0 -2.240428 1.667979 -0.000708 5 1 0 -2.040222 -0.583396 0.000476 6 1 0 0.439697 -0.557725 0.001305 7 1 0 -2.077803 3.802846 -0.002631 8 1 0 -3.340032 1.668162 -0.000888 9 1 0 -0.472827 2.876157 -0.001540 10 1 0 0.439697 1.295567 -0.001254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.507811 2.895117 0.000000 4 C 1.500000 2.507811 1.395138 0.000000 5 H 1.099610 2.165553 3.495155 2.260260 0.000000 6 H 2.141073 1.070000 3.965117 3.483796 2.480052 7 H 3.483793 3.965117 1.070000 2.141053 4.386404 8 H 2.260295 3.495182 2.165471 1.099604 2.599812 9 H 2.705886 2.535500 1.070000 2.141053 3.798057 10 H 2.141073 1.070000 2.535499 2.705875 3.111351 6 7 8 9 10 6 H 0.000000 7 H 5.035117 0.000000 8 H 4.386449 2.479940 0.000000 9 H 3.553063 1.853294 3.111289 0.000000 10 H 1.853294 3.553062 3.798049 1.825093 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 0.750000 0.642702 0.000057 2 6 0 1.447564 -0.565552 0.000016 3 6 0 -1.447553 -0.565552 -0.000021 4 6 0 -0.750000 0.642682 -0.000125 5 1 0 1.299864 1.594958 0.000310 6 1 0 2.517563 -0.565567 -0.000611 7 1 0 -2.517553 -0.565566 0.000254 8 1 0 -1.299947 1.594883 0.000087 9 1 0 -0.912542 -1.492192 -0.000215 10 1 0 0.912551 -1.492192 0.000611 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1567357 6.1895719 4.6159946 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.417294868481 1.214529996282 0.000107399011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.735498722927 -1.068738340082 0.000029928961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.735479373864 -1.068738505017 -0.000039030973 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.417294294298 1.214492538467 -0.000235644937 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 17 - 17 2.456387879364 3.014033525158 0.000585582474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.757505339839 -1.068766218942 -0.001154242183 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 H7 Shell 7 S 6 bf 19 - 19 -4.757486280518 -1.068764383847 0.000479973262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.456544529850 3.013891590394 0.000165314744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.724453545634 -2.819834944278 -0.000407226128 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 1.724471597321 -2.819833706389 0.001154685461 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 70.4507874573 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) = 0.594961878846E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.01581 -0.91466 -0.80030 -0.67226 -0.62234 Alpha occ. eigenvalues -- -0.54286 -0.51396 -0.45925 -0.45245 -0.42286 Alpha occ. eigenvalues -- -0.34104 Alpha virt. eigenvalues -- 0.00353 0.06378 0.15879 0.18445 0.20049 Alpha virt. eigenvalues -- 0.21076 0.21527 0.22493 0.23336 0.23494 Alpha virt. eigenvalues -- 0.24843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01581 -0.91466 -0.80030 -0.67226 -0.62234 1 1 C 1S 0.48328 0.32346 -0.33473 0.32280 0.00189 2 1PX -0.05998 0.20972 0.18985 0.17673 -0.32969 3 1PY -0.11131 -0.10828 -0.23108 0.15026 -0.23337 4 1PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 5 2 C 1S 0.38891 0.47623 0.34504 -0.24890 -0.07094 6 1PX -0.10352 0.00253 0.07184 -0.10399 -0.37992 7 1PY 0.09837 0.10449 -0.16409 0.30409 -0.14445 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00016 9 3 C 1S 0.38896 -0.47619 0.34503 0.24891 -0.07094 10 1PX 0.10353 0.00254 -0.07184 -0.10397 0.37994 11 1PY 0.09838 -0.10449 -0.16409 -0.30412 -0.14442 12 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00007 13 4 C 1S 0.48331 -0.32340 -0.33472 -0.32280 0.00193 14 1PX 0.05995 0.20974 -0.18984 0.17676 0.32968 15 1PY -0.11132 0.10828 -0.23108 -0.15027 -0.23336 16 1PZ 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 17 5 H 1S 0.16438 0.15270 -0.21521 0.29038 -0.23710 18 6 H 1S 0.13604 0.22680 0.20515 -0.19298 -0.27939 19 7 H 1S 0.13606 -0.22679 0.20514 0.19297 -0.27941 20 8 H 1S 0.16439 -0.15270 -0.21519 -0.29040 -0.23708 21 9 H 1S 0.18234 -0.16501 0.24287 0.23489 0.17979 22 10 H 1S 0.18232 0.16503 0.24288 -0.23486 0.17980 6 7 8 9 10 O O O O O Eigenvalues -- -0.54286 -0.51396 -0.45925 -0.45245 -0.42286 1 1 C 1S 0.01102 -0.06303 0.05833 -0.04774 -0.00005 2 1PX 0.20123 0.01569 0.00235 0.47359 -0.00042 3 1PY -0.38699 0.27126 0.36115 0.09786 -0.00037 4 1PZ -0.00008 -0.00017 0.00053 0.00063 0.55729 5 2 C 1S -0.00481 -0.05262 -0.01661 -0.00610 0.00000 6 1PX -0.07958 0.50357 -0.11586 -0.32648 0.00070 7 1PY 0.44334 -0.00410 -0.41544 -0.03158 0.00048 8 1PZ -0.00011 -0.00036 0.00057 0.00070 0.43520 9 3 C 1S -0.00481 0.05262 0.01661 -0.00611 0.00001 10 1PX 0.07958 0.50355 -0.11576 0.32652 0.00008 11 1PY 0.44330 0.00411 0.41545 -0.03171 -0.00027 12 1PZ -0.00003 -0.00022 0.00031 0.00010 0.43523 13 4 C 1S 0.01101 0.06302 -0.05835 -0.04773 0.00006 14 1PX -0.20121 0.01569 0.00220 -0.47359 0.00038 15 1PY -0.38698 -0.27126 -0.36115 0.09795 0.00006 16 1PZ -0.00005 -0.00016 0.00035 0.00032 0.55732 17 5 H 1S -0.16760 0.14556 0.29649 0.23462 -0.00041 18 6 H 1S -0.06693 0.33905 -0.09463 -0.26625 0.00039 19 7 H 1S -0.06693 -0.33904 0.09455 -0.26629 0.00003 20 8 H 1S -0.16758 -0.14556 -0.29643 0.23471 0.00001 21 9 H 1S -0.27235 0.17235 -0.28815 0.17393 0.00010 22 10 H 1S -0.27237 -0.17236 0.28818 0.17385 -0.00044 11 12 13 14 15 O V V V V Eigenvalues -- -0.34104 0.00353 0.06378 0.15879 0.18445 1 1 C 1S 0.00000 -0.00004 0.00003 -0.31394 -0.08149 2 1PX -0.00017 0.00011 0.00005 0.59401 -0.06133 3 1PY -0.00012 0.00005 0.00008 -0.04891 0.43077 4 1PZ 0.42081 -0.43523 -0.56826 0.00011 0.00009 5 2 C 1S 0.00001 0.00000 0.00000 0.00583 0.13170 6 1PX 0.00039 0.00029 0.00023 0.10456 -0.10501 7 1PY 0.00021 0.00016 0.00011 -0.02464 0.38698 8 1PZ 0.56828 0.55731 0.42078 -0.00016 -0.00010 9 3 C 1S 0.00000 0.00001 0.00002 -0.00583 0.13167 10 1PX -0.00019 0.00014 -0.00009 0.10456 0.10497 11 1PY -0.00003 -0.00003 0.00005 0.02465 0.38693 12 1PZ -0.56826 0.55729 -0.42081 -0.00008 -0.00001 13 4 C 1S 0.00010 0.00010 -0.00005 0.31396 -0.08143 14 1PX 0.00016 0.00008 0.00005 0.59399 0.06125 15 1PY 0.00002 0.00003 -0.00003 0.04896 0.43076 16 1PZ -0.42078 -0.43520 0.56828 0.00008 0.00000 17 5 H 1S -0.00012 -0.00006 -0.00009 0.01070 -0.30300 18 6 H 1S 0.00009 -0.00007 -0.00008 -0.17646 -0.00273 19 7 H 1S 0.00006 0.00003 -0.00003 0.17647 -0.00275 20 8 H 1S -0.00006 -0.00003 0.00002 -0.01074 -0.30307 21 9 H 1S -0.00001 -0.00002 0.00001 -0.05806 0.18471 22 10 H 1S -0.00010 0.00007 0.00008 0.05808 0.18470 16 17 18 19 20 V V V V V Eigenvalues -- 0.20049 0.21076 0.21527 0.22493 0.23336 1 1 C 1S 0.41754 -0.32404 0.10028 -0.07383 0.18656 2 1PX 0.14890 -0.22261 0.05532 -0.04214 0.17832 3 1PY -0.18155 0.02899 0.41858 -0.15371 0.10189 4 1PZ 0.00004 -0.00008 0.00011 -0.00002 -0.00001 5 2 C 1S -0.20916 0.18785 0.02699 -0.38382 -0.15699 6 1PX 0.21788 -0.33532 0.04026 -0.03344 -0.31985 7 1PY -0.33515 0.07129 0.24985 0.22352 -0.20052 8 1PZ -0.00003 0.00020 -0.00014 -0.00001 0.00022 9 3 C 1S 0.20904 0.18796 -0.02697 -0.38383 -0.15682 10 1PX 0.21771 0.33549 0.04036 0.03344 0.31953 11 1PY 0.33515 0.07157 -0.24981 0.22352 -0.20051 12 1PZ -0.00002 -0.00009 -0.00002 0.00000 -0.00009 13 4 C 1S -0.41733 -0.32428 -0.10035 -0.07381 0.18662 14 1PX 0.14874 0.22271 0.05539 0.04214 -0.17821 15 1PY 0.18162 0.02922 -0.41854 -0.15370 0.10186 16 1PZ -0.00009 -0.00003 -0.00006 -0.00002 0.00006 17 5 H 1S -0.25488 0.31142 -0.42512 0.17131 -0.26294 18 6 H 1S -0.04391 0.18552 -0.06197 0.30666 0.39704 19 7 H 1S 0.04383 0.18560 0.06205 0.30667 0.39664 20 8 H 1S 0.25459 0.31147 0.42517 0.17128 -0.26292 21 9 H 1S 0.01825 -0.24522 -0.24967 0.38389 -0.17142 22 10 H 1S -0.01807 -0.24530 0.24962 0.38388 -0.17144 21 22 V V Eigenvalues -- 0.23494 0.24843 1 1 C 1S 0.02891 0.01026 2 1PX -0.20478 0.06712 3 1PY -0.04445 0.22170 4 1PZ 0.00000 0.00001 5 2 C 1S 0.24604 0.32121 6 1PX 0.37125 -0.15587 7 1PY 0.04624 -0.21562 8 1PZ -0.00020 0.00015 9 3 C 1S -0.24617 -0.32121 10 1PX 0.37147 -0.15587 11 1PY -0.04641 0.21562 12 1PZ -0.00009 0.00006 13 4 C 1S -0.02874 -0.01025 14 1PX -0.20494 0.06713 15 1PY 0.04452 -0.22169 16 1PZ 0.00001 -0.00002 17 5 H 1S 0.09753 -0.16731 18 6 H 1S -0.49453 -0.07625 19 7 H 1S 0.49482 0.07625 20 8 H 1S -0.09776 0.16731 21 9 H 1S -0.01898 0.48834 22 10 H 1S 0.01887 -0.48833 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12840 2 1PX 0.02097 0.97717 3 1PY 0.06325 0.03434 1.03580 4 1PZ -0.00001 -0.00002 -0.00001 0.97531 5 2 C 1S 0.29721 0.23345 -0.42888 -0.00002 1.13436 6 1PX -0.26267 -0.07150 0.32257 0.00042 0.03274 7 1PY 0.43314 0.31888 -0.46150 0.00019 -0.05774 8 1PZ 0.00001 -0.00005 -0.00009 0.96334 0.00001 9 3 C 1S -0.00688 0.01338 0.00807 0.00001 -0.03272 10 1PX -0.02228 0.03065 -0.00709 0.00002 -0.02268 11 1PY 0.00121 0.02026 0.00558 -0.00001 0.01754 12 1PZ 0.00002 -0.00003 0.00000 0.00684 0.00000 13 4 C 1S 0.26367 -0.47516 -0.00659 -0.00002 -0.00688 14 1PX 0.47515 -0.67527 0.00136 -0.00001 -0.01338 15 1PY -0.00657 -0.00138 0.08255 -0.00002 0.00806 16 1PZ 0.00002 -0.00005 -0.00002 0.26704 -0.00001 17 5 H 1S 0.57846 0.38233 0.69649 0.00006 -0.01255 18 6 H 1S -0.01461 0.00378 0.01347 -0.00004 0.57046 19 7 H 1S 0.04870 -0.07046 -0.00353 -0.00001 0.01140 20 8 H 1S -0.02654 0.03712 0.00187 -0.00001 0.03604 21 9 H 1S -0.01873 0.02480 -0.00023 0.00000 0.00176 22 10 H 1S 0.00219 -0.01101 0.01640 0.00003 0.56708 6 7 8 9 10 6 1PX 1.10193 7 1PY 0.04529 1.06202 8 1PZ 0.00000 0.00000 1.02469 9 3 C 1S 0.02268 0.01754 -0.00002 1.13436 10 1PX 0.00929 0.01347 -0.00008 -0.03274 1.10193 11 1PY -0.01347 -0.04202 0.00002 -0.05774 -0.04529 12 1PZ -0.00013 -0.00008 -0.26704 0.00001 0.00001 13 4 C 1S 0.02228 0.00121 0.00000 0.29721 0.26267 14 1PX 0.03065 -0.02026 -0.00002 -0.23344 -0.07149 15 1PY 0.00710 0.00558 0.00001 -0.42889 -0.32258 16 1PZ 0.00002 0.00002 0.00684 0.00003 0.00021 17 5 H 1S 0.00694 -0.03098 0.00003 0.03604 0.02968 18 6 H 1S 0.80279 0.00349 -0.00036 0.01140 0.00651 19 7 H 1S -0.00651 -0.00817 0.00000 0.57046 -0.80279 20 8 H 1S -0.02968 0.04700 0.00000 -0.01254 -0.00694 21 9 H 1S -0.01903 -0.00187 -0.00001 0.56707 0.40032 22 10 H 1S -0.40033 -0.69465 0.00033 0.00176 0.01903 11 12 13 14 15 11 1PY 1.06203 12 1PZ 0.00003 1.02469 13 4 C 1S 0.43314 -0.00015 1.12840 14 1PX -0.31887 0.00002 -0.02096 0.97717 15 1PY -0.46151 0.00000 0.06325 -0.03434 1.03581 16 1PZ -0.00002 0.96334 -0.00003 0.00000 0.00001 17 5 H 1S 0.04700 0.00001 -0.02654 -0.03711 0.00187 18 6 H 1S -0.00817 0.00001 0.04870 0.07046 -0.00353 19 7 H 1S 0.00349 0.00016 -0.01461 -0.00378 0.01347 20 8 H 1S -0.03097 0.00004 0.57845 -0.38237 0.69647 21 9 H 1S -0.69466 -0.00013 0.00219 0.01101 0.01640 22 10 H 1S -0.00187 0.00000 -0.01873 -0.02480 -0.00023 16 17 18 19 20 16 1PZ 0.97531 17 5 H 1S 0.00001 0.85885 18 6 H 1S 0.00002 -0.01382 0.85322 19 7 H 1S 0.00001 -0.01342 0.00293 0.85322 20 8 H 1S 0.00012 -0.00804 -0.01342 -0.01382 0.85885 21 9 H 1S -0.00001 0.00838 -0.00147 -0.01324 0.07773 22 10 H 1S -0.00001 0.07772 -0.01324 -0.00147 0.00838 21 22 21 9 H 1S 0.84824 22 10 H 1S 0.06766 0.84824 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12840 2 1PX 0.00000 0.97717 3 1PY 0.00000 0.00000 1.03580 4 1PZ 0.00000 0.00000 0.00000 0.97531 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13436 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.10193 7 1PY 0.00000 1.06202 8 1PZ 0.00000 0.00000 1.02469 9 3 C 1S 0.00000 0.00000 0.00000 1.13436 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10193 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PY 1.06203 12 1PZ 0.00000 1.02469 13 4 C 1S 0.00000 0.00000 1.12840 14 1PX 0.00000 0.00000 0.00000 0.97717 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03581 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PZ 0.97531 17 5 H 1S 0.00000 0.85885 18 6 H 1S 0.00000 0.00000 0.85322 19 7 H 1S 0.00000 0.00000 0.00000 0.85322 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85885 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 0.84824 22 10 H 1S 0.00000 0.84824 Gross orbital populations: 1 1 1 C 1S 1.12840 2 1PX 0.97717 3 1PY 1.03580 4 1PZ 0.97531 5 2 C 1S 1.13436 6 1PX 1.10193 7 1PY 1.06202 8 1PZ 1.02469 9 3 C 1S 1.13436 10 1PX 1.10193 11 1PY 1.06203 12 1PZ 1.02469 13 4 C 1S 1.12840 14 1PX 0.97717 15 1PY 1.03581 16 1PZ 0.97531 17 5 H 1S 0.85885 18 6 H 1S 0.85322 19 7 H 1S 0.85322 20 8 H 1S 0.85885 21 9 H 1S 0.84824 22 10 H 1S 0.84824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.322999 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116694 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853221 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.853220 0.000000 0.000000 0.000000 8 H 0.000000 0.858847 0.000000 0.000000 9 H 0.000000 0.000000 0.848243 0.000000 10 H 0.000000 0.000000 0.000000 0.848242 Mulliken charges: 1 1 C -0.116685 2 C -0.322999 3 C -0.323004 4 C -0.116694 5 H 0.141155 6 H 0.146779 7 H 0.146780 8 H 0.141153 9 H 0.151757 10 H 0.151758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024470 2 C -0.024462 3 C -0.024467 4 C 0.024459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1820 Z= 0.0004 Tot= 0.1820 N-N= 7.045078745733D+01 E-N=-1.142394317104D+02 KE=-1.302757704860D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015810 -1.000763 2 O -0.914661 -0.899105 3 O -0.800298 -0.792334 4 O -0.672265 -0.667423 5 O -0.622339 -0.589548 6 O -0.542861 -0.484232 7 O -0.513961 -0.485401 8 O -0.459246 -0.440328 9 O -0.452451 -0.431676 10 O -0.422857 -0.393751 11 O -0.341038 -0.329228 12 V 0.003528 -0.252525 13 V 0.063784 -0.212538 14 V 0.158786 -0.164382 15 V 0.184448 -0.163599 16 V 0.200488 -0.174907 17 V 0.210759 -0.197473 18 V 0.215270 -0.186199 19 V 0.224931 -0.221317 20 V 0.233363 -0.189453 21 V 0.234944 -0.187355 22 V 0.248435 -0.194478 Total kinetic energy from orbitals=-1.302757704860D+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 0.046491475 0.020815675 -0.000002953 2 6 -0.074314354 -0.006735394 0.000003724 3 6 -0.042975513 -0.060971788 0.000057487 4 6 0.041263227 0.029844513 -0.000082844 5 1 0.000988950 0.010822628 0.000014155 6 1 0.005030027 0.000791071 -0.000019613 7 1 0.003200652 0.003962002 0.000004756 8 1 0.009861007 -0.004565019 0.000013992 9 1 0.003303098 0.006352908 -0.000007999 10 1 0.007151432 -0.000316597 0.000019295 ------------------------------------------------------------------- Cartesian Forces: Max 0.074314354 RMS 0.023601638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062132896 RMS 0.017290944 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 --- 0.00766 0.01459 0.01459 0.02153 0.02153 Eigenvalues --- 0.02153 0.02153 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.32377 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46432 0.46436 RFO step: Lambda=-2.36367781D-02 EMin= 7.65947547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09265007 RMS(Int)= 0.00342707 Iteration 2 RMS(Cart)= 0.00488515 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.06213 0.00000 -0.12733 -0.12733 2.50914 R2 2.83459 -0.02930 0.00000 -0.08435 -0.08435 2.75024 R3 2.07796 -0.00987 0.00000 -0.02734 -0.02734 2.05062 R4 2.02201 0.00183 0.00000 0.00462 0.00462 2.02663 R5 2.02201 0.00330 0.00000 0.00834 0.00834 2.03035 R6 2.63643 -0.06211 0.00000 -0.12727 -0.12727 2.50916 R7 2.02201 0.00183 0.00000 0.00462 0.00462 2.02663 R8 2.02201 0.00330 0.00000 0.00834 0.00834 2.03035 R9 2.07795 -0.00986 0.00000 -0.02733 -0.02733 2.05062 A1 2.09437 0.01632 0.00000 0.06697 0.06697 2.16134 A2 2.09435 -0.00343 0.00000 -0.00772 -0.00772 2.08663 A3 2.09447 -0.01289 0.00000 -0.05925 -0.05925 2.03522 A4 2.09440 0.00212 0.00000 0.01157 0.01157 2.10596 A5 2.09440 0.00536 0.00000 0.02918 0.02918 2.12358 A6 2.09440 -0.00748 0.00000 -0.04075 -0.04075 2.05364 A7 2.09440 0.00212 0.00000 0.01157 0.01157 2.10597 A8 2.09440 0.00536 0.00000 0.02919 0.02919 2.12359 A9 2.09440 -0.00749 0.00000 -0.04076 -0.04076 2.05363 A10 2.09440 0.01631 0.00000 0.06695 0.06695 2.16135 A11 2.09453 -0.01290 0.00000 -0.05930 -0.05930 2.03524 A12 2.09426 -0.00341 0.00000 -0.00766 -0.00766 2.08660 D1 3.14078 0.00002 0.00000 0.00034 0.00034 3.14112 D2 -0.00082 0.00002 0.00000 0.00035 0.00035 -0.00047 D3 -0.00091 0.00002 0.00000 0.00038 0.00038 -0.00053 D4 3.14068 0.00002 0.00000 0.00038 0.00038 3.14107 D5 0.00026 -0.00001 0.00000 -0.00018 -0.00017 0.00009 D6 3.14140 0.00001 0.00000 0.00020 0.00020 -3.14158 D7 -3.14124 -0.00001 0.00000 -0.00021 -0.00021 -3.14145 D8 -0.00010 0.00001 0.00000 0.00017 0.00017 0.00007 D9 3.14116 0.00001 0.00000 0.00034 0.00034 3.14150 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -0.00044 0.00001 0.00000 0.00024 0.00024 -0.00020 D12 -3.14158 0.00000 0.00000 -0.00013 -0.00013 3.14147 Item Value Threshold Converged? Maximum Force 0.062133 0.000450 NO RMS Force 0.017291 0.000300 NO Maximum Displacement 0.191926 0.001800 NO RMS Displacement 0.091481 0.001200 NO Predicted change in Energy=-1.255832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442338 0.422476 -0.000010 2 6 0 -0.117535 0.333630 0.000067 3 6 0 -1.584490 2.874603 -0.001777 4 6 0 -2.169991 1.682875 -0.000877 5 1 0 -2.039559 -0.483536 0.000545 6 1 0 0.366442 -0.623399 0.001162 7 1 0 -2.171283 3.772276 -0.002480 8 1 0 -3.253239 1.618745 -0.000834 9 1 0 -0.515035 2.977720 -0.001739 10 1 0 0.506515 1.208228 -0.000948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327779 0.000000 3 C 2.456244 2.934025 0.000000 4 C 1.455364 2.456225 1.327791 0.000000 5 H 1.085142 2.088525 3.388834 2.170335 0.000000 6 H 2.089388 1.072446 4.005267 3.428177 2.410062 7 H 3.428195 4.005268 1.072447 2.089402 4.257851 8 H 2.170350 3.388828 2.088517 1.085144 2.427469 9 H 2.718301 2.673802 1.074414 2.101310 3.782125 10 H 2.101294 1.074413 2.673782 2.718267 3.056888 6 7 8 9 10 6 H 0.000000 7 H 5.075630 0.000000 8 H 4.257851 2.410047 0.000000 9 H 3.707434 1.836975 3.056889 0.000000 10 H 1.836977 3.707418 3.782099 2.043200 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 0.727691 0.584760 0.000027 2 6 0 1.467007 -0.518149 0.000006 3 6 0 -1.467018 -0.518140 -0.000009 4 6 0 -0.727673 0.584764 -0.000028 5 1 0 1.213736 1.554962 0.000143 6 1 0 2.537809 -0.458798 -0.000388 7 1 0 -2.537821 -0.458771 0.000038 8 1 0 -1.213733 1.554961 -0.000016 9 1 0 -1.021617 -1.495885 -0.000131 10 1 0 1.021583 -1.495880 0.000373 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6726827 6.1321710 4.7293086 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 71.2227981884 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000001 0.000005 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) = 0.489372481093E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.007875010 -0.005248188 0.000003598 2 6 0.005916027 -0.002336710 0.000001566 3 6 0.000930501 0.006278006 0.000004439 4 6 -0.008478767 -0.004176735 -0.000014161 5 1 -0.005610992 -0.002703338 0.000014282 6 1 0.007343735 -0.001581737 -0.000009897 7 1 0.002302248 0.007148734 -0.000004353 8 1 -0.005145526 -0.003509570 0.000002526 9 1 0.003481997 0.006227001 -0.000009472 10 1 0.007135787 -0.000097464 0.000011471 ------------------------------------------------------------------- Cartesian Forces: Max 0.008478767 RMS 0.004289072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020618558 RMS 0.006829023 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= -1.06D-02 DEPred=-1.26D-02 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.5065D-01 Trust test= 8.41D-01 RLast= 2.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01478 0.01479 0.02153 0.02153 Eigenvalues --- 0.02153 0.02153 0.14013 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20468 0.22000 Eigenvalues --- 0.33183 0.33726 0.34490 0.36873 0.37230 Eigenvalues --- 0.37230 0.37234 0.46434 0.68259 RFO step: Lambda=-3.28966103D-03 EMin= 7.65947547D-03 Quartic linear search produced a step of -0.12574. Iteration 1 RMS(Cart)= 0.06796979 RMS(Int)= 0.00116255 Iteration 2 RMS(Cart)= 0.00159056 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50914 0.02062 0.01601 0.00386 0.01987 2.52900 R2 2.75024 0.01382 0.01061 0.01317 0.02377 2.77401 R3 2.05062 0.00535 0.00344 0.00604 0.00948 2.06010 R4 2.02663 0.00473 -0.00058 0.01225 0.01167 2.03830 R5 2.03035 0.00407 -0.00105 0.01175 0.01070 2.04105 R6 2.50916 0.02060 0.01600 0.00384 0.01984 2.52900 R7 2.02663 0.00472 -0.00058 0.01225 0.01167 2.03830 R8 2.03035 0.00406 -0.00105 0.01175 0.01070 2.04105 R9 2.05062 0.00534 0.00344 0.00605 0.00948 2.06011 A1 2.16134 0.00665 -0.00842 0.04574 0.03732 2.19866 A2 2.08663 -0.00005 0.00097 0.00266 0.00363 2.09026 A3 2.03522 -0.00660 0.00745 -0.04840 -0.04095 1.99427 A4 2.10596 0.00392 -0.00145 0.02454 0.02309 2.12905 A5 2.12358 0.00399 -0.00367 0.03042 0.02675 2.15033 A6 2.05364 -0.00791 0.00512 -0.05496 -0.04983 2.00381 A7 2.10597 0.00392 -0.00145 0.02454 0.02308 2.12905 A8 2.12359 0.00399 -0.00367 0.03041 0.02674 2.15033 A9 2.05363 -0.00791 0.00513 -0.05495 -0.04983 2.00381 A10 2.16135 0.00665 -0.00842 0.04573 0.03731 2.19866 A11 2.03524 -0.00661 0.00746 -0.04842 -0.04097 1.99427 A12 2.08660 -0.00005 0.00096 0.00269 0.00365 2.09025 D1 3.14112 0.00001 -0.00004 0.00054 0.00050 -3.14157 D2 -0.00047 0.00001 -0.00004 0.00054 0.00050 0.00003 D3 -0.00053 0.00001 -0.00005 0.00063 0.00059 0.00005 D4 3.14107 0.00001 -0.00005 0.00063 0.00058 -3.14154 D5 0.00009 0.00000 0.00002 -0.00019 -0.00017 -0.00008 D6 -3.14158 0.00000 -0.00003 0.00024 0.00021 -3.14137 D7 -3.14145 0.00000 0.00003 -0.00028 -0.00025 3.14149 D8 0.00007 0.00000 -0.00002 0.00015 0.00013 0.00020 D9 3.14150 0.00000 -0.00004 0.00034 0.00030 -3.14139 D10 -0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00012 D11 -0.00020 0.00001 -0.00003 0.00041 0.00038 0.00019 D12 3.14147 0.00000 0.00002 -0.00003 -0.00001 3.14146 Item Value Threshold Converged? Maximum Force 0.020619 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.211483 0.001800 NO RMS Displacement 0.068778 0.001200 NO Predicted change in Energy=-1.827315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427580 0.423744 -0.000017 2 6 0 -0.096559 0.284432 0.000142 3 6 0 -1.616611 2.917365 -0.001870 4 6 0 -2.161524 1.695036 -0.001031 5 1 0 -2.064321 -0.461134 0.000670 6 1 0 0.376454 -0.684942 0.000888 7 1 0 -2.219569 3.811719 -0.002407 8 1 0 -3.246228 1.586093 -0.000764 9 1 0 -0.550361 3.089631 -0.002050 10 1 0 0.585786 1.121671 -0.000454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338291 0.000000 3 C 2.500776 3.040213 0.000000 4 C 1.467944 2.500777 1.338289 0.000000 5 H 1.090160 2.104270 3.408035 2.158361 0.000000 6 H 2.117480 1.078623 4.116908 3.479315 2.451014 7 H 3.479314 4.116907 1.078623 2.117479 4.275673 8 H 2.158364 3.408040 2.104266 1.090161 2.363904 9 H 2.806505 2.841669 1.080076 2.130901 3.860053 10 H 2.130902 1.080076 2.841667 2.806503 3.086800 6 7 8 9 10 6 H 0.000000 7 H 5.192235 0.000000 8 H 4.275679 2.451008 0.000000 9 H 3.886695 1.818699 3.086799 0.000000 10 H 1.818700 3.886693 3.860054 2.272378 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 0.733972 0.573675 0.000010 2 6 0 1.520107 -0.509383 -0.000015 3 6 0 -1.520106 -0.509383 -0.000002 4 6 0 -0.733972 0.573673 0.000058 5 1 0 1.181949 1.567538 -0.000032 6 1 0 2.596118 -0.434360 -0.000026 7 1 0 -2.596117 -0.434361 -0.000146 8 1 0 -1.181956 1.567536 -0.000152 9 1 0 -1.136189 -1.518924 0.000075 10 1 0 1.136189 -1.518923 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9715085 5.7830573 4.5330370 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 70.6505217416 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000003 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) = 0.471083015087E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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 0.003719532 0.001339181 -0.000007701 2 6 -0.005633590 0.002336481 -0.000002279 3 6 -0.000792159 -0.006044542 0.000000967 4 6 0.003017861 0.002549572 0.000023107 5 1 -0.001981384 -0.001772951 -0.000000419 6 1 0.002112927 0.000157371 0.000001298 7 1 0.001192669 0.001751345 -0.000004019 8 1 -0.002525432 -0.000829879 -0.000008118 9 1 -0.000250094 0.001460410 -0.000002141 10 1 0.001139671 -0.000946988 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006044542 RMS 0.002106363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002596384 RMS 0.001412932 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 1 2 3 DE= -1.83D-03 DEPred=-1.83D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7549D-01 Trust test= 1.00D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01493 0.01493 0.02153 0.02153 Eigenvalues --- 0.02153 0.02153 0.10293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.22000 0.23537 Eigenvalues --- 0.33726 0.33822 0.34115 0.36622 0.37230 Eigenvalues --- 0.37230 0.37275 0.46434 0.75678 RFO step: Lambda=-2.99385277D-04 EMin= 7.65947545D-03 Quartic linear search produced a step of 0.01851. Iteration 1 RMS(Cart)= 0.01226623 RMS(Int)= 0.00010215 Iteration 2 RMS(Cart)= 0.00010246 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52900 -0.00253 0.00037 -0.00551 -0.00514 2.52386 R2 2.77401 -0.00129 0.00044 -0.00296 -0.00252 2.77149 R3 2.06010 0.00260 0.00018 0.00856 0.00874 2.06884 R4 2.03830 0.00079 0.00022 0.00340 0.00361 2.04192 R5 2.04105 -0.00001 0.00020 0.00112 0.00132 2.04237 R6 2.52900 -0.00253 0.00037 -0.00551 -0.00514 2.52386 R7 2.03830 0.00079 0.00022 0.00340 0.00361 2.04192 R8 2.04105 -0.00001 0.00020 0.00112 0.00132 2.04237 R9 2.06011 0.00260 0.00018 0.00856 0.00874 2.06884 A1 2.19866 -0.00244 0.00069 -0.00700 -0.00631 2.19235 A2 2.09026 0.00181 0.00007 0.00985 0.00991 2.10017 A3 1.99427 0.00063 -0.00076 -0.00284 -0.00360 1.99067 A4 2.12905 0.00167 0.00043 0.01324 0.01366 2.14271 A5 2.15033 0.00068 0.00050 0.00740 0.00790 2.15823 A6 2.00381 -0.00235 -0.00092 -0.02064 -0.02156 1.98224 A7 2.12905 0.00167 0.00043 0.01324 0.01366 2.14271 A8 2.15033 0.00068 0.00049 0.00740 0.00790 2.15823 A9 2.00381 -0.00235 -0.00092 -0.02064 -0.02156 1.98224 A10 2.19866 -0.00244 0.00069 -0.00700 -0.00631 2.19235 A11 1.99427 0.00063 -0.00076 -0.00285 -0.00361 1.99066 A12 2.09025 0.00181 0.00007 0.00985 0.00992 2.10017 D1 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14154 D2 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 D3 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00005 D4 -3.14154 0.00000 0.00001 -0.00002 0.00000 -3.14154 D5 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00017 D6 -3.14137 0.00000 0.00000 -0.00031 -0.00030 3.14152 D7 3.14149 0.00000 0.00000 0.00028 0.00027 -3.14143 D8 0.00020 0.00000 0.00000 -0.00028 -0.00028 -0.00008 D9 -3.14139 -0.00001 0.00001 -0.00040 -0.00039 3.14140 D10 -0.00012 0.00000 0.00000 0.00019 0.00019 0.00007 D11 0.00019 0.00000 0.00001 -0.00022 -0.00022 -0.00003 D12 3.14146 0.00001 0.00000 0.00036 0.00036 -3.14137 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.036904 0.001800 NO RMS Displacement 0.012299 0.001200 NO Predicted change in Energy=-1.498005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432249 0.421820 0.000042 2 6 0 -0.103085 0.291179 0.000137 3 6 0 -1.614031 2.908344 -0.001804 4 6 0 -2.165527 1.691956 -0.000812 5 1 0 -2.074886 -0.464502 0.000634 6 1 0 0.390069 -0.670255 0.000737 7 1 0 -2.200041 3.816170 -0.002578 8 1 0 -3.254428 1.578621 -0.000817 9 1 0 -0.547367 3.082412 -0.002057 10 1 0 0.581030 1.127873 -0.000374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335569 0.000000 3 C 2.493160 3.022005 0.000000 4 C 1.466609 2.493160 1.335570 0.000000 5 H 1.094783 2.111648 3.404186 2.158363 0.000000 6 H 2.124494 1.080536 4.101560 3.480103 2.473528 7 H 3.480104 4.101560 1.080536 2.124495 4.282503 8 H 2.158362 3.404185 2.111650 1.094784 2.359168 9 H 2.803885 2.826372 1.080774 2.133497 3.861855 10 H 2.133496 1.080774 2.826371 2.803884 3.096701 6 7 8 9 10 6 H 0.000000 7 H 5.180415 0.000000 8 H 4.282501 2.473532 0.000000 9 H 3.867985 1.808240 3.096703 0.000000 10 H 1.808240 3.867984 3.861854 2.256880 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 0.733305 0.576252 0.000015 2 6 0 1.511002 -0.509534 -0.000008 3 6 0 -1.511003 -0.509533 0.000005 4 6 0 -0.733304 0.576253 -0.000067 5 1 0 1.179586 1.575944 0.000098 6 1 0 2.590207 -0.455925 0.000101 7 1 0 -2.590208 -0.455924 0.000111 8 1 0 -1.179582 1.575947 0.000044 9 1 0 -1.128441 -1.520334 0.000107 10 1 0 1.128439 -1.520334 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8206285 5.8360968 4.5583695 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 70.6853892962 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.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) = 0.469321256002E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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 0.000535275 -0.000952547 0.000007154 2 6 -0.000784084 0.000355230 -0.000000217 3 6 -0.000084904 -0.000857278 -0.000007518 4 6 -0.000557240 0.000940146 -0.000017313 5 1 0.000126307 -0.000300354 -0.000000962 6 1 0.000417529 0.000326976 0.000000654 7 1 0.000491858 0.000198010 0.000004694 8 1 -0.000196645 0.000259973 0.000008588 9 1 -0.000175942 0.000364562 0.000005456 10 1 0.000227847 -0.000334719 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952547 RMS 0.000407206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045552 RMS 0.000404996 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.76D-04 DEPred=-1.50D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 8.4853D-01 1.3324D-01 Trust test= 1.18D+00 RLast= 4.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01498 0.01499 0.02153 0.02153 Eigenvalues --- 0.02153 0.02153 0.09326 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16372 0.21331 0.22000 Eigenvalues --- 0.33127 0.33726 0.35537 0.36944 0.37230 Eigenvalues --- 0.37230 0.37376 0.46434 0.74999 RFO step: Lambda=-2.06277047D-05 EMin= 7.65947632D-03 Quartic linear search produced a step of 0.21192. Iteration 1 RMS(Cart)= 0.00662377 RMS(Int)= 0.00002143 Iteration 2 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52386 -0.00017 -0.00109 0.00026 -0.00083 2.52303 R2 2.77149 0.00105 -0.00053 0.00430 0.00377 2.77526 R3 2.06884 0.00017 0.00185 -0.00075 0.00110 2.06995 R4 2.04192 -0.00010 0.00077 -0.00070 0.00006 2.04198 R5 2.04237 -0.00011 0.00028 -0.00038 -0.00010 2.04226 R6 2.52386 -0.00017 -0.00109 0.00026 -0.00083 2.52303 R7 2.04192 -0.00010 0.00077 -0.00070 0.00006 2.04198 R8 2.04237 -0.00011 0.00028 -0.00038 -0.00010 2.04226 R9 2.06884 0.00017 0.00185 -0.00075 0.00110 2.06994 A1 2.19235 -0.00093 -0.00134 -0.00319 -0.00452 2.18782 A2 2.10017 0.00018 0.00210 -0.00117 0.00093 2.10110 A3 1.99067 0.00075 -0.00076 0.00435 0.00359 1.99426 A4 2.14271 0.00044 0.00290 0.00152 0.00442 2.14713 A5 2.15823 0.00017 0.00167 0.00057 0.00224 2.16047 A6 1.98224 -0.00062 -0.00457 -0.00209 -0.00666 1.97558 A7 2.14271 0.00044 0.00290 0.00152 0.00442 2.14713 A8 2.15823 0.00017 0.00167 0.00057 0.00224 2.16047 A9 1.98224 -0.00062 -0.00457 -0.00209 -0.00666 1.97558 A10 2.19235 -0.00093 -0.00134 -0.00319 -0.00452 2.18782 A11 1.99066 0.00075 -0.00076 0.00436 0.00359 1.99426 A12 2.10017 0.00018 0.00210 -0.00117 0.00093 2.10110 D1 -3.14154 0.00000 0.00001 -0.00003 -0.00002 -3.14156 D2 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D3 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D4 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D5 0.00017 0.00000 0.00005 -0.00030 -0.00025 -0.00008 D6 3.14152 0.00000 -0.00006 0.00037 0.00031 -3.14136 D7 -3.14143 0.00000 0.00006 -0.00029 -0.00024 3.14152 D8 -0.00008 0.00000 -0.00006 0.00038 0.00032 0.00024 D9 3.14140 0.00001 -0.00008 0.00061 0.00052 -3.14126 D10 0.00007 0.00000 0.00004 -0.00010 -0.00006 0.00000 D11 -0.00003 0.00000 -0.00005 0.00008 0.00003 0.00000 D12 -3.14137 -0.00001 0.00008 -0.00063 -0.00056 3.14126 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.018147 0.001800 NO RMS Displacement 0.006629 0.001200 NO Predicted change in Energy=-1.588124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435084 0.419032 -0.000005 2 6 0 -0.105780 0.294445 0.000129 3 6 0 -1.612550 2.904375 -0.001934 4 6 0 -2.169359 1.690896 -0.001051 5 1 0 -2.074875 -0.470067 0.000694 6 1 0 0.395968 -0.662571 0.000889 7 1 0 -2.190438 3.817434 -0.002387 8 1 0 -3.259241 1.581416 -0.000754 9 1 0 -0.545546 3.076001 -0.001970 10 1 0 0.576390 1.132656 -0.000503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335130 0.000000 3 C 2.491672 3.013651 0.000000 4 C 1.468604 2.491673 1.335129 0.000000 5 H 1.095368 2.112301 3.405967 2.163028 0.000000 6 H 2.126645 1.080570 4.093563 3.481337 2.478331 7 H 3.481336 4.093563 1.080570 2.126644 4.289060 8 H 2.163027 3.405968 2.112301 1.095368 2.368820 9 H 2.801921 2.816105 1.080718 2.134311 3.861793 10 H 2.134312 1.080718 2.816106 2.801922 3.098052 6 7 8 9 10 6 H 0.000000 7 H 5.173002 0.000000 8 H 4.289060 2.478331 0.000000 9 H 3.855305 1.804271 3.098052 0.000000 10 H 1.804271 3.855305 3.861794 2.243955 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 0.734301 0.578585 -0.000001 2 6 0 1.506826 -0.510349 -0.000012 3 6 0 -1.506825 -0.510350 0.000034 4 6 0 -0.734302 0.578585 0.000063 5 1 0 1.184410 1.577201 -0.000036 6 1 0 2.586501 -0.466390 -0.000033 7 1 0 -2.586501 -0.466391 -0.000220 8 1 0 -1.184410 1.577200 -0.000174 9 1 0 -1.121977 -1.520223 -0.000039 10 1 0 1.121978 -1.520223 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7260023 5.8572258 4.5666717 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 70.6927342733 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.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) = 0.469152901117E-01 A.U. after 9 cycles NFock= 8 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 -0.000518872 -0.000099417 -0.000010161 2 6 0.000084891 -0.000000816 0.000000238 3 6 0.000042047 0.000074816 0.000019652 4 6 -0.000345811 -0.000400679 0.000023344 5 1 0.000236768 0.000270519 -0.000000642 6 1 -0.000002230 0.000121421 0.000001116 7 1 0.000104022 -0.000062574 -0.000010465 8 1 0.000352579 0.000069833 -0.000011672 9 1 -0.000006028 0.000064350 -0.000010299 10 1 0.000052633 -0.000037453 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518872 RMS 0.000170437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357872 RMS 0.000124445 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-05 DEPred=-1.59D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.5022D-02 Trust test= 1.06D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00766 0.01498 0.01499 0.02153 0.02153 Eigenvalues --- 0.02153 0.02154 0.08595 0.15374 0.16000 Eigenvalues --- 0.16000 0.16000 0.16081 0.19656 0.22000 Eigenvalues --- 0.33726 0.36103 0.36746 0.37230 0.37230 Eigenvalues --- 0.37243 0.38559 0.46434 0.74333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.57122528D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06466 -0.06466 Iteration 1 RMS(Cart)= 0.00152987 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52303 0.00013 -0.00005 0.00039 0.00034 2.52337 R2 2.77526 -0.00029 0.00024 -0.00094 -0.00070 2.77456 R3 2.06995 -0.00036 0.00007 -0.00108 -0.00101 2.06894 R4 2.04198 -0.00011 0.00000 -0.00029 -0.00029 2.04169 R5 2.04226 0.00000 -0.00001 0.00002 0.00001 2.04227 R6 2.52303 0.00013 -0.00005 0.00040 0.00034 2.52337 R7 2.04198 -0.00011 0.00000 -0.00029 -0.00029 2.04169 R8 2.04226 0.00000 -0.00001 0.00002 0.00001 2.04227 R9 2.06994 -0.00036 0.00007 -0.00108 -0.00101 2.06894 A1 2.18782 -0.00017 -0.00029 -0.00077 -0.00107 2.18676 A2 2.10110 0.00005 0.00006 0.00020 0.00026 2.10136 A3 1.99426 0.00012 0.00023 0.00058 0.00081 1.99507 A4 2.14713 0.00003 0.00029 0.00017 0.00045 2.14759 A5 2.16047 0.00005 0.00014 0.00031 0.00046 2.16093 A6 1.97558 -0.00008 -0.00043 -0.00048 -0.00091 1.97467 A7 2.14713 0.00003 0.00029 0.00017 0.00046 2.14759 A8 2.16047 0.00005 0.00014 0.00031 0.00046 2.16093 A9 1.97558 -0.00008 -0.00043 -0.00048 -0.00091 1.97467 A10 2.18782 -0.00017 -0.00029 -0.00077 -0.00107 2.18676 A11 1.99426 0.00012 0.00023 0.00058 0.00081 1.99507 A12 2.10110 0.00005 0.00006 0.00019 0.00026 2.10136 D1 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D2 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D3 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00001 D4 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D5 -0.00008 0.00001 -0.00002 0.00035 0.00033 0.00025 D6 -3.14136 -0.00001 0.00002 -0.00038 -0.00036 3.14147 D7 3.14152 0.00000 -0.00002 0.00032 0.00030 -3.14136 D8 0.00024 -0.00001 0.00002 -0.00041 -0.00039 -0.00015 D9 -3.14126 -0.00001 0.00003 -0.00083 -0.00079 3.14113 D10 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D11 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D12 3.14126 0.00001 -0.00004 0.00081 0.00078 -3.14114 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.003845 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-9.565876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436074 0.418674 0.000035 2 6 0 -0.106459 0.295489 0.000134 3 6 0 -1.611986 2.903266 -0.001709 4 6 0 -2.170164 1.690216 -0.000728 5 1 0 -2.074833 -0.470510 0.000571 6 1 0 0.396673 -0.660629 0.000741 7 1 0 -2.188403 3.817074 -0.002663 8 1 0 -3.259604 1.581673 -0.000808 9 1 0 -0.544871 3.074244 -0.002091 10 1 0 0.575206 1.134119 -0.000374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335310 0.000000 3 C 2.490812 3.011165 0.000000 4 C 1.468233 2.490811 1.335310 0.000000 5 H 1.094834 2.112167 3.405378 2.162829 0.000000 6 H 2.126937 1.080418 4.090973 3.480679 2.478808 7 H 3.480679 4.090973 1.080418 2.126937 4.289089 8 H 2.162828 3.405377 2.112168 1.094834 2.369629 9 H 2.801125 2.813128 1.080725 2.134739 3.860838 10 H 2.134738 1.080725 2.813128 2.801124 3.097989 6 7 8 9 10 6 H 0.000000 7 H 5.170344 0.000000 8 H 4.289089 2.478809 0.000000 9 H 3.851726 1.803605 3.097990 0.000000 10 H 1.803606 3.851725 3.860838 2.240237 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 0.734116 0.579254 0.000036 2 6 0 1.505582 -0.510651 -0.000010 3 6 0 -1.505583 -0.510651 -0.000028 4 6 0 -0.734116 0.579254 -0.000108 5 1 0 1.184815 1.577017 0.000168 6 1 0 2.585172 -0.468340 0.000067 7 1 0 -2.585172 -0.468340 0.000275 8 1 0 -1.184814 1.577018 0.000081 9 1 0 -1.120119 -1.520296 0.000198 10 1 0 1.120118 -1.520296 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015479 5.8651614 4.5703034 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 70.7010368994 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.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) = 0.469142808138E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-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 -0.000014364 -0.000135226 0.000013640 2 6 -0.000018070 -0.000037398 0.000000177 3 6 -0.000041665 0.000002563 -0.000031417 4 6 -0.000124087 0.000055622 -0.000026108 5 1 0.000092538 0.000076654 -0.000000353 6 1 -0.000021556 0.000026965 -0.000001501 7 1 0.000012571 -0.000032201 0.000015465 8 1 0.000112674 0.000041893 0.000014217 9 1 -0.000000196 0.000002557 0.000014920 10 1 0.000002155 -0.000001428 0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135226 RMS 0.000049754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116273 RMS 0.000036864 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 1 2 3 4 5 6 DE= -1.01D-06 DEPred=-9.57D-07 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-03 DXNew= 8.4853D-01 9.8972D-03 Trust test= 1.06D+00 RLast= 3.30D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00766 0.01497 0.01524 0.02153 0.02153 Eigenvalues --- 0.02153 0.02201 0.08775 0.14242 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.20306 0.22000 Eigenvalues --- 0.32239 0.33726 0.36738 0.37225 0.37230 Eigenvalues --- 0.37230 0.41930 0.46434 0.74707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.64228763D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05231 -0.04705 -0.00525 Iteration 1 RMS(Cart)= 0.00027799 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52337 -0.00004 0.00001 -0.00004 -0.00002 2.52335 R2 2.77456 0.00008 -0.00002 0.00019 0.00018 2.77473 R3 2.06894 -0.00012 -0.00005 -0.00037 -0.00042 2.06852 R4 2.04169 -0.00003 -0.00001 -0.00010 -0.00012 2.04158 R5 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R6 2.52337 -0.00004 0.00001 -0.00004 -0.00002 2.52335 R7 2.04169 -0.00003 -0.00001 -0.00010 -0.00012 2.04158 R8 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R9 2.06894 -0.00012 -0.00005 -0.00037 -0.00042 2.06852 A1 2.18676 0.00002 -0.00008 0.00002 -0.00006 2.18670 A2 2.10136 -0.00004 0.00002 -0.00021 -0.00019 2.10117 A3 1.99507 0.00002 0.00006 0.00019 0.00025 1.99532 A4 2.14759 -0.00001 0.00005 -0.00008 -0.00004 2.14755 A5 2.16093 0.00001 0.00004 0.00003 0.00007 2.16100 A6 1.97467 0.00000 -0.00008 0.00005 -0.00003 1.97464 A7 2.14759 -0.00001 0.00005 -0.00008 -0.00004 2.14755 A8 2.16093 0.00001 0.00004 0.00003 0.00007 2.16100 A9 1.97467 0.00000 -0.00008 0.00005 -0.00003 1.97464 A10 2.18676 0.00002 -0.00008 0.00002 -0.00006 2.18670 A11 1.99507 0.00002 0.00006 0.00019 0.00025 1.99532 A12 2.10136 -0.00004 0.00002 -0.00021 -0.00019 2.10117 D1 3.14156 0.00000 0.00000 0.00009 0.00009 -3.14154 D2 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00003 D3 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00025 -0.00001 0.00002 -0.00039 -0.00037 -0.00012 D6 3.14147 0.00001 -0.00002 0.00044 0.00043 -3.14129 D7 -3.14136 -0.00001 0.00001 -0.00033 -0.00031 3.14151 D8 -0.00015 0.00001 -0.00002 0.00050 0.00048 0.00034 D9 3.14113 0.00002 -0.00004 0.00105 0.00101 -3.14104 D10 -0.00006 0.00001 0.00000 0.00018 0.00017 0.00011 D11 0.00005 -0.00001 0.00000 -0.00015 -0.00015 -0.00010 D12 -3.14114 -0.00002 0.00004 -0.00103 -0.00099 3.14105 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.007896D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4682 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0948 -DE/DX = -0.0001 ! ! R4 R(2,6) 1.0804 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 125.292 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3989 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.3091 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.0476 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.8121 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1403 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.0476 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.8121 -DE/DX = 0.0 ! ! A9 A(7,3,9) 113.1403 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.292 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.3091 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.399 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -180.0021 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.0018 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0007 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 179.9997 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0146 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -180.007 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 180.0132 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.0084 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -180.0263 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) -0.0034 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 0.0028 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) 180.0257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436074 0.418674 0.000035 2 6 0 -0.106459 0.295489 0.000134 3 6 0 -1.611986 2.903266 -0.001709 4 6 0 -2.170164 1.690216 -0.000728 5 1 0 -2.074833 -0.470510 0.000571 6 1 0 0.396673 -0.660629 0.000741 7 1 0 -2.188403 3.817074 -0.002663 8 1 0 -3.259604 1.581673 -0.000808 9 1 0 -0.544871 3.074244 -0.002091 10 1 0 0.575206 1.134119 -0.000374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335310 0.000000 3 C 2.490812 3.011165 0.000000 4 C 1.468233 2.490811 1.335310 0.000000 5 H 1.094834 2.112167 3.405378 2.162829 0.000000 6 H 2.126937 1.080418 4.090973 3.480679 2.478808 7 H 3.480679 4.090973 1.080418 2.126937 4.289089 8 H 2.162828 3.405377 2.112168 1.094834 2.369629 9 H 2.801125 2.813128 1.080725 2.134739 3.860838 10 H 2.134738 1.080725 2.813128 2.801124 3.097989 6 7 8 9 10 6 H 0.000000 7 H 5.170344 0.000000 8 H 4.289089 2.478809 0.000000 9 H 3.851726 1.803605 3.097990 0.000000 10 H 1.803606 3.851725 3.860838 2.240237 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 0.734116 0.579254 0.000036 2 6 0 1.505582 -0.510651 -0.000010 3 6 0 -1.505583 -0.510651 -0.000028 4 6 0 -0.734116 0.579254 -0.000108 5 1 0 1.184815 1.577017 0.000168 6 1 0 2.585172 -0.468340 0.000067 7 1 0 -2.585172 -0.468340 0.000275 8 1 0 -1.184814 1.577018 0.000081 9 1 0 -1.120119 -1.520296 0.000198 10 1 0 1.120118 -1.520296 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015479 5.8651614 4.5703034 ********************************************************************** 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 -- -1.03444 -0.94032 -0.80967 -0.67665 -0.62058 Alpha occ. eigenvalues -- -0.55081 -0.52087 -0.45600 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01103 0.07397 0.16139 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23004 0.23270 0.23400 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94032 -0.80967 -0.67665 -0.62058 1 1 C 1S 0.50461 0.32703 -0.29118 0.30672 -0.01053 2 1PX -0.05716 0.22297 0.22201 0.16552 0.30695 3 1PY -0.09628 -0.10784 -0.24412 0.13900 0.30647 4 1PZ -0.00001 0.00000 0.00000 0.00003 0.00006 5 2 C 1S 0.37190 0.47547 0.36565 -0.23632 0.05428 6 1PX -0.11233 -0.02029 0.09065 -0.13518 0.36361 7 1PY 0.10744 0.10578 -0.14000 0.32958 0.13852 8 1PZ 0.00000 0.00001 0.00000 0.00002 0.00004 9 3 C 1S 0.37189 -0.47547 0.36565 0.23632 0.05428 10 1PX 0.11233 -0.02029 -0.09065 -0.13518 -0.36361 11 1PY 0.10744 -0.10578 -0.14000 -0.32958 0.13852 12 1PZ 0.00001 -0.00002 0.00004 0.00007 0.00004 13 4 C 1S 0.50461 -0.32703 -0.29118 -0.30672 -0.01053 14 1PX 0.05716 0.22297 -0.22201 0.16552 -0.30695 15 1PY -0.09628 0.10784 -0.24412 -0.13900 0.30647 16 1PZ 0.00004 -0.00002 -0.00002 0.00001 0.00004 17 5 H 1S 0.17933 0.14397 -0.20638 0.26389 0.26159 18 6 H 1S 0.12400 0.21220 0.21789 -0.19469 0.26270 19 7 H 1S 0.12400 -0.21220 0.21789 0.19469 0.26270 20 8 H 1S 0.17933 -0.14397 -0.20638 -0.26389 0.26159 21 9 H 1S 0.15109 -0.16816 0.23398 0.26252 -0.14129 22 10 H 1S 0.15109 0.16816 0.23398 -0.26252 -0.14129 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52087 -0.45600 -0.43938 -0.43742 1 1 C 1S 0.01053 -0.04934 -0.08359 -0.05109 0.00006 2 1PX 0.29689 0.01396 0.00451 0.42188 -0.00047 3 1PY -0.31280 0.28815 -0.35720 0.14983 -0.00015 4 1PZ -0.00001 0.00002 0.00005 0.00064 0.55580 5 2 C 1S -0.01540 -0.04075 0.03631 0.00191 -0.00001 6 1PX -0.11860 0.49601 0.11070 -0.32816 0.00029 7 1PY 0.44654 0.03481 0.39245 -0.12049 0.00002 8 1PZ 0.00003 0.00003 0.00011 0.00043 0.43714 9 3 C 1S -0.01540 0.04075 -0.03631 0.00191 -0.00005 10 1PX 0.11860 0.49601 0.11070 0.32816 -0.00026 11 1PY 0.44654 -0.03481 -0.39245 -0.12048 0.00027 12 1PZ -0.00012 -0.00009 0.00014 0.00038 0.43714 13 4 C 1S 0.01053 0.04934 0.08359 -0.05109 0.00000 14 1PX -0.29689 0.01396 0.00451 -0.42188 0.00041 15 1PY -0.31280 -0.28815 0.35720 0.14983 -0.00028 16 1PZ -0.00006 -0.00005 0.00013 0.00056 0.55580 17 5 H 1S -0.11677 0.16714 -0.31693 0.23578 -0.00020 18 6 H 1S -0.08491 0.33752 0.11959 -0.27503 0.00027 19 7 H 1S -0.08491 -0.33752 -0.11959 -0.27503 0.00027 20 8 H 1S -0.11677 -0.16715 0.31693 0.23578 -0.00031 21 9 H 1S -0.28169 0.15358 0.28820 0.20859 -0.00028 22 10 H 1S -0.28169 -0.15358 -0.28820 0.20859 -0.00017 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01103 0.07397 0.16139 0.18987 1 1 C 1S 0.00001 -0.00003 -0.00001 -0.27623 0.02261 2 1PX -0.00007 0.00008 -0.00002 0.58434 -0.01528 3 1PY -0.00005 0.00005 -0.00005 0.02508 0.40267 4 1PZ 0.42470 -0.43714 0.56536 0.00006 0.00004 5 2 C 1S 0.00000 0.00000 0.00000 0.01002 0.09262 6 1PX -0.00003 -0.00004 0.00003 0.14141 -0.02270 7 1PY -0.00005 -0.00005 0.00004 0.00647 0.32167 8 1PZ 0.56536 0.55580 -0.42470 0.00001 0.00003 9 3 C 1S 0.00005 -0.00006 -0.00007 -0.01002 0.09262 10 1PX -0.00011 0.00008 0.00005 0.14141 0.02270 11 1PY -0.00010 0.00008 0.00004 -0.00647 0.32167 12 1PZ -0.56536 0.55580 0.42470 -0.00007 -0.00005 13 4 C 1S 0.00003 0.00005 0.00007 0.27623 0.02261 14 1PX 0.00002 0.00001 0.00000 0.58434 0.01528 15 1PY 0.00006 0.00002 0.00003 -0.02508 0.40267 16 1PZ -0.42470 -0.43714 -0.56536 0.00006 0.00004 17 5 H 1S -0.00001 0.00002 0.00001 -0.05710 -0.39946 18 6 H 1S 0.00001 -0.00001 0.00000 -0.22264 -0.08048 19 7 H 1S 0.00001 0.00004 0.00005 0.22264 -0.08048 20 8 H 1S 0.00001 -0.00004 -0.00005 0.05710 -0.39946 21 9 H 1S 0.00000 0.00004 0.00004 -0.09298 0.24187 22 10 H 1S -0.00001 0.00000 0.00000 0.09297 0.24188 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21558 0.21592 0.23004 0.23270 1 1 C 1S 0.34865 0.29915 0.25764 -0.01792 0.04096 2 1PX 0.00622 0.15514 0.16027 -0.03868 -0.23897 3 1PY 0.22166 -0.31668 -0.16340 0.14115 -0.13312 4 1PZ 0.00003 -0.00001 -0.00001 0.00002 -0.00004 5 2 C 1S -0.13048 -0.16659 -0.11858 0.42485 0.19078 6 1PX 0.16606 0.16527 0.44911 0.05196 0.37602 7 1PY 0.08570 -0.42991 -0.08780 -0.17529 0.07553 8 1PZ 0.00002 -0.00003 0.00003 -0.00002 0.00004 9 3 C 1S 0.13048 0.16661 -0.11856 0.42485 -0.19078 10 1PX 0.16607 0.16534 -0.44909 -0.05196 0.37602 11 1PY -0.08570 0.42992 -0.08774 -0.17530 -0.07553 12 1PZ 0.00004 -0.00006 0.00006 0.00011 -0.00008 13 4 C 1S -0.34865 -0.29919 0.25759 -0.01792 -0.04096 14 1PX 0.00622 0.15517 -0.16024 0.03868 -0.23897 15 1PY -0.22166 0.31671 -0.16336 0.14114 0.13312 16 1PZ -0.00009 -0.00001 0.00002 -0.00003 0.00003 17 5 H 1S -0.45333 -0.01842 -0.10149 -0.07529 0.15775 18 6 H 1S -0.06428 0.00067 -0.33810 -0.32353 -0.46039 19 7 H 1S 0.06428 -0.00062 -0.33810 -0.32353 0.46039 20 8 H 1S 0.45333 0.01844 -0.10148 -0.07529 -0.15776 21 9 H 1S -0.26016 0.21420 0.18222 -0.39242 -0.05617 22 10 H 1S 0.26016 -0.21422 0.18219 -0.39242 0.05617 21 22 V V Eigenvalues -- 0.23400 0.24473 1 1 C 1S -0.30091 0.02270 2 1PX -0.24431 -0.00027 3 1PY -0.09036 0.30108 4 1PZ -0.00002 0.00002 5 2 C 1S 0.14721 0.36582 6 1PX 0.14245 -0.08214 7 1PY 0.30634 -0.16444 8 1PZ 0.00003 -0.00002 9 3 C 1S 0.14721 -0.36582 10 1PX -0.14245 -0.08214 11 1PY 0.30634 0.16444 12 1PZ 0.00002 -0.00007 13 4 C 1S -0.30091 -0.02270 14 1PX 0.24431 -0.00027 15 1PY -0.09035 -0.30108 16 1PZ -0.00005 -0.00001 17 5 H 1S 0.33475 -0.21738 18 6 H 1S -0.24460 -0.15227 19 7 H 1S -0.24459 0.15227 20 8 H 1S 0.33474 0.21738 21 9 H 1S 0.18415 0.41326 22 10 H 1S 0.18415 -0.41326 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.01494 0.98046 3 1PY 0.06267 0.03419 1.04932 4 1PZ 0.00001 0.00000 0.00001 0.97857 5 2 C 1S 0.32469 0.27862 -0.42433 -0.00002 1.12018 6 1PX -0.30642 -0.10996 0.34966 -0.00005 0.03681 7 1PY 0.41108 0.33487 -0.37438 -0.00010 -0.05117 8 1PZ 0.00003 -0.00008 -0.00011 0.96614 0.00000 9 3 C 1S -0.00325 0.01264 0.01100 0.00000 -0.01941 10 1PX -0.02088 0.03206 -0.00253 0.00001 -0.01241 11 1PY 0.00644 0.01330 0.00861 0.00001 0.00788 12 1PZ 0.00000 -0.00002 -0.00001 0.00570 0.00000 13 4 C 1S 0.26361 -0.47553 -0.02937 -0.00006 -0.00325 14 1PX 0.47553 -0.67115 -0.02869 -0.00008 -0.01264 15 1PY -0.02937 0.02869 0.08301 -0.00001 0.01100 16 1PZ 0.00002 -0.00003 -0.00001 0.25708 0.00000 17 5 H 1S 0.56165 0.33142 0.73534 0.00010 -0.00910 18 6 H 1S -0.01490 0.00204 0.01066 0.00000 0.55663 19 7 H 1S 0.05298 -0.07932 -0.00772 -0.00001 0.00667 20 8 H 1S -0.02342 0.02469 0.00522 0.00001 0.03980 21 9 H 1S -0.02033 0.02742 0.00067 0.00000 0.00204 22 10 H 1S 0.00423 -0.01018 0.01693 0.00000 0.55320 6 7 8 9 10 6 1PX 1.10353 7 1PY 0.05240 1.07859 8 1PZ 0.00001 0.00001 1.02143 9 3 C 1S 0.01241 0.00788 0.00002 1.12018 10 1PX 0.00432 0.00364 -0.00004 -0.03681 1.10353 11 1PY -0.00364 -0.02159 -0.00004 -0.05117 -0.05240 12 1PZ 0.00002 0.00003 -0.25708 -0.00002 0.00001 13 4 C 1S 0.02088 0.00644 0.00000 0.32469 0.30642 14 1PX 0.03206 -0.01330 0.00000 -0.27862 -0.10996 15 1PY 0.00253 0.00861 0.00001 -0.42433 -0.34966 16 1PZ 0.00000 0.00000 0.00570 -0.00007 0.00013 17 5 H 1S 0.00393 -0.02503 -0.00001 0.03980 0.03298 18 6 H 1S 0.80866 0.06278 0.00007 0.00667 0.00199 19 7 H 1S -0.00199 -0.00507 -0.00001 0.55663 -0.80866 20 8 H 1S -0.03298 0.04041 0.00001 -0.00910 -0.00393 21 9 H 1S -0.01234 0.00034 -0.00001 0.55320 0.31637 22 10 H 1S -0.31637 -0.74840 -0.00010 0.00204 0.01234 11 12 13 14 15 11 1PY 1.07859 12 1PZ 0.00001 1.02143 13 4 C 1S 0.41108 -0.00011 1.10540 14 1PX -0.33487 0.00005 -0.01495 0.98046 15 1PY -0.37438 0.00002 0.06267 -0.03419 1.04932 16 1PZ 0.00012 0.96614 -0.00002 -0.00001 -0.00002 17 5 H 1S 0.04041 -0.00002 -0.02342 -0.02469 0.00522 18 6 H 1S -0.00507 0.00000 0.05298 0.07932 -0.00772 19 7 H 1S 0.06278 0.00014 -0.01490 -0.00204 0.01066 20 8 H 1S -0.02503 0.00003 0.56165 -0.33142 0.73534 21 9 H 1S -0.74840 0.00009 0.00423 0.01018 0.01693 22 10 H 1S 0.00034 0.00000 -0.02033 -0.02742 0.00067 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00001 0.86232 18 6 H 1S 0.00000 -0.02251 0.85173 19 7 H 1S 0.00003 -0.01326 0.00712 0.85173 20 8 H 1S 0.00007 -0.01268 -0.01326 -0.02251 0.86232 21 9 H 1S 0.00003 0.00664 -0.00268 -0.00071 0.08905 22 10 H 1S 0.00000 0.08905 -0.00071 -0.00268 0.00664 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.03310 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98046 3 1PY 0.00000 0.00000 1.04932 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12018 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.10353 7 1PY 0.00000 1.07859 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.12018 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10353 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PY 1.07859 12 1PZ 0.00000 1.02143 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04932 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PZ 0.97857 17 5 H 1S 0.00000 0.86232 18 6 H 1S 0.00000 0.00000 0.85173 19 7 H 1S 0.00000 0.00000 0.00000 0.85173 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 0.84848 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98046 3 1PY 1.04932 4 1PZ 0.97857 5 2 C 1S 1.12018 6 1PX 1.10353 7 1PY 1.07859 8 1PZ 1.02143 9 3 C 1S 1.12018 10 1PX 1.10353 11 1PY 1.07859 12 1PZ 1.02143 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04932 16 1PZ 0.97857 17 5 H 1S 0.86232 18 6 H 1S 0.85173 19 7 H 1S 0.85173 20 8 H 1S 0.86232 21 9 H 1S 0.84848 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113744 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862317 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851732 0.000000 0.000000 0.000000 8 H 0.000000 0.862317 0.000000 0.000000 9 H 0.000000 0.000000 0.848481 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.113744 2 C -0.323726 3 C -0.323726 4 C -0.113744 5 H 0.137683 6 H 0.148268 7 H 0.148268 8 H 0.137683 9 H 0.151519 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023938 2 C -0.023938 3 C -0.023938 4 C 0.023939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0729 Z= 0.0006 Tot= 0.0729 N-N= 7.070103689940D+01 E-N=-1.145177463930D+02 KE=-1.311490661065D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034442 -1.014444 2 O -0.940317 -0.917988 3 O -0.809667 -0.795593 4 O -0.676653 -0.666194 5 O -0.620581 -0.584010 6 O -0.550811 -0.482140 7 O -0.520868 -0.489635 8 O -0.456002 -0.443491 9 O -0.439375 -0.426611 10 O -0.437415 -0.402459 11 O -0.351664 -0.334889 12 V 0.011032 -0.246708 13 V 0.073971 -0.204905 14 V 0.161386 -0.165049 15 V 0.189868 -0.192156 16 V 0.213386 -0.227215 17 V 0.215579 -0.130119 18 V 0.215917 -0.165411 19 V 0.230044 -0.221631 20 V 0.232703 -0.178855 21 V 0.234004 -0.179234 22 V 0.244733 -0.191821 Total kinetic energy from orbitals=-1.311490661065D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|AS6115|21-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||butadiene opt min||0,1|C,-1.4360743315,0.4186743224,0.000035453 4|C,-0.1064590092,0.2954888608,0.0001340135|C,-1.6119856948,2.90326593 55,-0.0017092348|C,-2.170163516,1.6902163735,-0.0007278866|H,-2.074832 8785,-0.4705100358,0.0005706408|H,0.3966733048,-0.6606286433,0.0007409 094|H,-2.188402654,3.8170743807,-0.0026630867|H,-3.2596037379,1.581673 38,-0.0008075808|H,-0.5448712067,3.0742442222,-0.0020906665|H,0.575205 7238,1.134118634,-0.0003744518||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0469143|RMSD=2.817e-009|RMSF=4.975e-005|Dipole=-0.024828,-0.014334,- 0.0002437|PG=C01 [X(C4H6)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 11:35:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.chk" ----------------- butadiene opt min ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4360743315,0.4186743224,0.0000354534 C,0,-0.1064590092,0.2954888608,0.0001340135 C,0,-1.6119856948,2.9032659355,-0.0017092348 C,0,-2.170163516,1.6902163735,-0.0007278866 H,0,-2.0748328785,-0.4705100358,0.0005706408 H,0,0.3966733048,-0.6606286433,0.0007409094 H,0,-2.188402654,3.8170743807,-0.0026630867 H,0,-3.2596037379,1.58167338,-0.0008075808 H,0,-0.5448712067,3.0742442222,-0.0020906665 H,0,0.5752057238,1.134118634,-0.0003744518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4682 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0804 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.292 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3989 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 114.3091 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 123.0476 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 123.8121 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.1403 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 123.0476 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 123.8121 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 113.1403 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.292 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 114.3091 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.399 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9979 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -0.0018 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0007 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 179.9997 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0146 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.993 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9868 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.0084 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) 179.9737 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,8) -0.0034 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 0.0028 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) -179.9743 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 -1.436074 0.418674 0.000035 2 6 0 -0.106459 0.295489 0.000134 3 6 0 -1.611986 2.903266 -0.001709 4 6 0 -2.170164 1.690216 -0.000728 5 1 0 -2.074833 -0.470510 0.000571 6 1 0 0.396673 -0.660629 0.000741 7 1 0 -2.188403 3.817074 -0.002663 8 1 0 -3.259604 1.581673 -0.000808 9 1 0 -0.544871 3.074244 -0.002091 10 1 0 0.575206 1.134119 -0.000374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335310 0.000000 3 C 2.490812 3.011165 0.000000 4 C 1.468233 2.490811 1.335310 0.000000 5 H 1.094834 2.112167 3.405378 2.162829 0.000000 6 H 2.126937 1.080418 4.090973 3.480679 2.478808 7 H 3.480679 4.090973 1.080418 2.126937 4.289089 8 H 2.162828 3.405377 2.112168 1.094834 2.369629 9 H 2.801125 2.813128 1.080725 2.134739 3.860838 10 H 2.134738 1.080725 2.813128 2.801124 3.097989 6 7 8 9 10 6 H 0.000000 7 H 5.170344 0.000000 8 H 4.289089 2.478809 0.000000 9 H 3.851726 1.803605 3.097990 0.000000 10 H 1.803606 3.851725 3.860838 2.240237 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 0.734116 0.579254 0.000036 2 6 0 1.505582 -0.510651 -0.000010 3 6 0 -1.505583 -0.510651 -0.000028 4 6 0 -0.734116 0.579254 -0.000108 5 1 0 1.184815 1.577017 0.000168 6 1 0 2.585172 -0.468340 0.000067 7 1 0 -2.585172 -0.468340 0.000275 8 1 0 -1.184814 1.577018 0.000081 9 1 0 -1.120119 -1.520296 0.000198 10 1 0 1.120118 -1.520296 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015479 5.8651614 4.5703034 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387278915078 1.094630855661 0.000068654386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.845138419381 -0.964990097079 -0.000018224648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.845138963638 -0.964989769561 -0.000053232324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.387278413396 1.094631401531 -0.000204323404 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 17 - 17 2.238975716883 2.980130995803 0.000318098280 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.885266490509 -0.885035237407 0.000127433554 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 H7 Shell 7 S 6 bf 19 - 19 -4.885267051790 -0.885034581802 0.000519029767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.238973753112 2.980132178819 0.000153888099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.116717911465 -2.872943824705 0.000374995631 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 2.116716764422 -2.872943874017 -0.000250689393 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 70.7010368994 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\butadiene opt min.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) = 0.469142808142E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0036 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=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.71D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 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 -- -1.03444 -0.94032 -0.80967 -0.67665 -0.62058 Alpha occ. eigenvalues -- -0.55081 -0.52087 -0.45600 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01103 0.07397 0.16139 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23004 0.23270 0.23400 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94032 -0.80967 -0.67665 -0.62058 1 1 C 1S 0.50461 0.32703 -0.29118 0.30672 -0.01053 2 1PX -0.05716 0.22297 0.22201 0.16552 0.30695 3 1PY -0.09628 -0.10784 -0.24412 0.13900 0.30647 4 1PZ -0.00001 0.00000 0.00000 0.00003 0.00006 5 2 C 1S 0.37190 0.47547 0.36565 -0.23632 0.05428 6 1PX -0.11233 -0.02029 0.09065 -0.13518 0.36361 7 1PY 0.10744 0.10578 -0.14000 0.32958 0.13852 8 1PZ 0.00000 0.00001 0.00000 0.00002 0.00004 9 3 C 1S 0.37189 -0.47547 0.36565 0.23632 0.05428 10 1PX 0.11233 -0.02029 -0.09065 -0.13518 -0.36361 11 1PY 0.10744 -0.10578 -0.14000 -0.32958 0.13852 12 1PZ 0.00001 -0.00002 0.00004 0.00007 0.00004 13 4 C 1S 0.50461 -0.32703 -0.29118 -0.30672 -0.01053 14 1PX 0.05716 0.22297 -0.22201 0.16552 -0.30695 15 1PY -0.09628 0.10784 -0.24412 -0.13900 0.30647 16 1PZ 0.00004 -0.00002 -0.00002 0.00001 0.00004 17 5 H 1S 0.17933 0.14397 -0.20638 0.26389 0.26159 18 6 H 1S 0.12400 0.21220 0.21789 -0.19469 0.26270 19 7 H 1S 0.12400 -0.21220 0.21789 0.19469 0.26270 20 8 H 1S 0.17933 -0.14397 -0.20638 -0.26389 0.26159 21 9 H 1S 0.15109 -0.16816 0.23398 0.26252 -0.14129 22 10 H 1S 0.15109 0.16816 0.23398 -0.26252 -0.14129 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52087 -0.45600 -0.43938 -0.43742 1 1 C 1S 0.01053 -0.04934 -0.08359 -0.05109 0.00006 2 1PX 0.29689 0.01396 0.00451 0.42188 -0.00047 3 1PY -0.31280 0.28815 -0.35720 0.14983 -0.00015 4 1PZ -0.00001 0.00002 0.00005 0.00064 0.55580 5 2 C 1S -0.01540 -0.04075 0.03631 0.00191 -0.00001 6 1PX -0.11860 0.49601 0.11070 -0.32816 0.00029 7 1PY 0.44654 0.03481 0.39245 -0.12049 0.00002 8 1PZ 0.00003 0.00003 0.00011 0.00043 0.43714 9 3 C 1S -0.01540 0.04075 -0.03631 0.00191 -0.00005 10 1PX 0.11860 0.49601 0.11070 0.32816 -0.00026 11 1PY 0.44654 -0.03481 -0.39245 -0.12048 0.00027 12 1PZ -0.00012 -0.00009 0.00014 0.00038 0.43714 13 4 C 1S 0.01053 0.04934 0.08359 -0.05109 0.00000 14 1PX -0.29689 0.01396 0.00451 -0.42188 0.00041 15 1PY -0.31280 -0.28815 0.35720 0.14983 -0.00028 16 1PZ -0.00006 -0.00005 0.00013 0.00056 0.55580 17 5 H 1S -0.11677 0.16714 -0.31693 0.23578 -0.00020 18 6 H 1S -0.08491 0.33752 0.11959 -0.27503 0.00027 19 7 H 1S -0.08491 -0.33752 -0.11959 -0.27503 0.00027 20 8 H 1S -0.11677 -0.16715 0.31693 0.23578 -0.00031 21 9 H 1S -0.28169 0.15358 0.28820 0.20859 -0.00028 22 10 H 1S -0.28169 -0.15358 -0.28820 0.20859 -0.00017 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01103 0.07397 0.16139 0.18987 1 1 C 1S 0.00001 -0.00003 -0.00001 -0.27623 0.02261 2 1PX -0.00007 0.00008 -0.00002 0.58434 -0.01528 3 1PY -0.00005 0.00005 -0.00005 0.02508 0.40267 4 1PZ 0.42470 -0.43714 0.56536 0.00006 0.00004 5 2 C 1S 0.00000 0.00000 0.00000 0.01002 0.09262 6 1PX -0.00003 -0.00004 0.00003 0.14141 -0.02270 7 1PY -0.00005 -0.00005 0.00004 0.00647 0.32167 8 1PZ 0.56536 0.55580 -0.42470 0.00001 0.00003 9 3 C 1S 0.00005 -0.00006 -0.00007 -0.01002 0.09262 10 1PX -0.00011 0.00008 0.00005 0.14141 0.02270 11 1PY -0.00010 0.00008 0.00004 -0.00647 0.32167 12 1PZ -0.56536 0.55580 0.42470 -0.00007 -0.00005 13 4 C 1S 0.00003 0.00005 0.00007 0.27623 0.02261 14 1PX 0.00002 0.00001 0.00000 0.58434 0.01528 15 1PY 0.00006 0.00002 0.00003 -0.02508 0.40267 16 1PZ -0.42470 -0.43714 -0.56536 0.00006 0.00004 17 5 H 1S -0.00001 0.00002 0.00001 -0.05710 -0.39946 18 6 H 1S 0.00001 -0.00001 0.00000 -0.22264 -0.08048 19 7 H 1S 0.00001 0.00004 0.00005 0.22264 -0.08048 20 8 H 1S 0.00001 -0.00004 -0.00005 0.05710 -0.39946 21 9 H 1S 0.00000 0.00004 0.00004 -0.09298 0.24187 22 10 H 1S -0.00001 0.00000 0.00000 0.09297 0.24188 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21558 0.21592 0.23004 0.23270 1 1 C 1S 0.34865 0.29915 0.25764 -0.01792 0.04096 2 1PX 0.00622 0.15514 0.16027 -0.03868 -0.23897 3 1PY 0.22166 -0.31668 -0.16340 0.14115 -0.13312 4 1PZ 0.00003 -0.00001 -0.00001 0.00002 -0.00004 5 2 C 1S -0.13048 -0.16659 -0.11858 0.42485 0.19078 6 1PX 0.16606 0.16527 0.44911 0.05196 0.37602 7 1PY 0.08570 -0.42991 -0.08780 -0.17529 0.07553 8 1PZ 0.00002 -0.00003 0.00003 -0.00002 0.00004 9 3 C 1S 0.13048 0.16661 -0.11856 0.42485 -0.19078 10 1PX 0.16607 0.16534 -0.44909 -0.05196 0.37602 11 1PY -0.08570 0.42992 -0.08774 -0.17530 -0.07553 12 1PZ 0.00004 -0.00006 0.00006 0.00011 -0.00008 13 4 C 1S -0.34865 -0.29919 0.25759 -0.01792 -0.04096 14 1PX 0.00622 0.15516 -0.16024 0.03868 -0.23897 15 1PY -0.22166 0.31671 -0.16336 0.14114 0.13312 16 1PZ -0.00009 -0.00001 0.00002 -0.00003 0.00003 17 5 H 1S -0.45333 -0.01842 -0.10149 -0.07529 0.15775 18 6 H 1S -0.06428 0.00067 -0.33810 -0.32353 -0.46039 19 7 H 1S 0.06428 -0.00062 -0.33810 -0.32353 0.46039 20 8 H 1S 0.45333 0.01844 -0.10148 -0.07529 -0.15776 21 9 H 1S -0.26016 0.21420 0.18222 -0.39242 -0.05617 22 10 H 1S 0.26016 -0.21422 0.18219 -0.39242 0.05617 21 22 V V Eigenvalues -- 0.23400 0.24473 1 1 C 1S -0.30091 0.02270 2 1PX -0.24431 -0.00027 3 1PY -0.09036 0.30108 4 1PZ -0.00002 0.00002 5 2 C 1S 0.14721 0.36582 6 1PX 0.14245 -0.08214 7 1PY 0.30634 -0.16444 8 1PZ 0.00003 -0.00002 9 3 C 1S 0.14721 -0.36582 10 1PX -0.14245 -0.08214 11 1PY 0.30634 0.16444 12 1PZ 0.00002 -0.00007 13 4 C 1S -0.30091 -0.02270 14 1PX 0.24431 -0.00027 15 1PY -0.09035 -0.30108 16 1PZ -0.00005 -0.00001 17 5 H 1S 0.33475 -0.21738 18 6 H 1S -0.24460 -0.15227 19 7 H 1S -0.24459 0.15227 20 8 H 1S 0.33474 0.21738 21 9 H 1S 0.18415 0.41326 22 10 H 1S 0.18415 -0.41326 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.01494 0.98046 3 1PY 0.06267 0.03419 1.04932 4 1PZ 0.00001 0.00000 0.00001 0.97857 5 2 C 1S 0.32469 0.27862 -0.42433 -0.00002 1.12018 6 1PX -0.30642 -0.10996 0.34966 -0.00005 0.03681 7 1PY 0.41108 0.33487 -0.37438 -0.00010 -0.05117 8 1PZ 0.00003 -0.00008 -0.00011 0.96614 0.00000 9 3 C 1S -0.00325 0.01264 0.01100 0.00000 -0.01941 10 1PX -0.02088 0.03206 -0.00253 0.00001 -0.01241 11 1PY 0.00644 0.01330 0.00861 0.00001 0.00788 12 1PZ 0.00000 -0.00002 -0.00001 0.00570 0.00000 13 4 C 1S 0.26361 -0.47553 -0.02937 -0.00006 -0.00325 14 1PX 0.47553 -0.67115 -0.02869 -0.00008 -0.01264 15 1PY -0.02937 0.02869 0.08301 -0.00001 0.01100 16 1PZ 0.00002 -0.00003 -0.00001 0.25708 0.00000 17 5 H 1S 0.56165 0.33142 0.73534 0.00010 -0.00910 18 6 H 1S -0.01490 0.00204 0.01066 0.00000 0.55663 19 7 H 1S 0.05298 -0.07932 -0.00772 -0.00001 0.00667 20 8 H 1S -0.02342 0.02469 0.00522 0.00001 0.03980 21 9 H 1S -0.02033 0.02742 0.00067 0.00000 0.00204 22 10 H 1S 0.00423 -0.01018 0.01693 0.00000 0.55320 6 7 8 9 10 6 1PX 1.10353 7 1PY 0.05240 1.07859 8 1PZ 0.00001 0.00001 1.02143 9 3 C 1S 0.01241 0.00788 0.00002 1.12018 10 1PX 0.00432 0.00364 -0.00004 -0.03681 1.10353 11 1PY -0.00364 -0.02159 -0.00004 -0.05117 -0.05240 12 1PZ 0.00002 0.00003 -0.25708 -0.00002 0.00001 13 4 C 1S 0.02088 0.00644 0.00000 0.32469 0.30642 14 1PX 0.03206 -0.01330 0.00000 -0.27862 -0.10996 15 1PY 0.00253 0.00861 0.00001 -0.42433 -0.34966 16 1PZ 0.00000 0.00000 0.00570 -0.00007 0.00013 17 5 H 1S 0.00393 -0.02503 -0.00001 0.03980 0.03298 18 6 H 1S 0.80866 0.06278 0.00007 0.00667 0.00199 19 7 H 1S -0.00199 -0.00507 -0.00001 0.55663 -0.80866 20 8 H 1S -0.03298 0.04041 0.00001 -0.00910 -0.00393 21 9 H 1S -0.01234 0.00034 -0.00001 0.55320 0.31637 22 10 H 1S -0.31637 -0.74840 -0.00010 0.00204 0.01234 11 12 13 14 15 11 1PY 1.07859 12 1PZ 0.00001 1.02143 13 4 C 1S 0.41108 -0.00011 1.10540 14 1PX -0.33487 0.00005 -0.01495 0.98046 15 1PY -0.37438 0.00002 0.06267 -0.03419 1.04932 16 1PZ 0.00012 0.96614 -0.00002 -0.00001 -0.00002 17 5 H 1S 0.04041 -0.00002 -0.02342 -0.02469 0.00522 18 6 H 1S -0.00507 0.00000 0.05298 0.07932 -0.00772 19 7 H 1S 0.06278 0.00014 -0.01490 -0.00204 0.01066 20 8 H 1S -0.02503 0.00003 0.56165 -0.33142 0.73534 21 9 H 1S -0.74840 0.00009 0.00423 0.01018 0.01693 22 10 H 1S 0.00034 0.00000 -0.02033 -0.02742 0.00067 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00001 0.86232 18 6 H 1S 0.00000 -0.02251 0.85173 19 7 H 1S 0.00003 -0.01326 0.00712 0.85173 20 8 H 1S 0.00007 -0.01268 -0.01326 -0.02251 0.86232 21 9 H 1S 0.00003 0.00664 -0.00268 -0.00071 0.08905 22 10 H 1S 0.00000 0.08905 -0.00071 -0.00268 0.00664 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.03310 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98046 3 1PY 0.00000 0.00000 1.04932 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12018 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.10353 7 1PY 0.00000 1.07859 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.12018 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10353 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PY 1.07859 12 1PZ 0.00000 1.02143 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04932 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PZ 0.97857 17 5 H 1S 0.00000 0.86232 18 6 H 1S 0.00000 0.00000 0.85173 19 7 H 1S 0.00000 0.00000 0.00000 0.85173 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 0.84848 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98046 3 1PY 1.04932 4 1PZ 0.97857 5 2 C 1S 1.12018 6 1PX 1.10353 7 1PY 1.07859 8 1PZ 1.02143 9 3 C 1S 1.12018 10 1PX 1.10353 11 1PY 1.07859 12 1PZ 1.02143 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04932 16 1PZ 0.97857 17 5 H 1S 0.86232 18 6 H 1S 0.85173 19 7 H 1S 0.85173 20 8 H 1S 0.86232 21 9 H 1S 0.84848 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113744 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862317 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851732 0.000000 0.000000 0.000000 8 H 0.000000 0.862317 0.000000 0.000000 9 H 0.000000 0.000000 0.848481 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.113744 2 C -0.323726 3 C -0.323726 4 C -0.113744 5 H 0.137683 6 H 0.148268 7 H 0.148268 8 H 0.137683 9 H 0.151519 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023938 2 C -0.023938 3 C -0.023938 4 C 0.023939 APT charges: 1 1 C -0.088069 2 C -0.417540 3 C -0.417540 4 C -0.088069 5 H 0.148782 6 H 0.198347 7 H 0.198347 8 H 0.148782 9 H 0.158478 10 H 0.158478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060714 2 C -0.060716 3 C -0.060716 4 C 0.060714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0729 Z= 0.0006 Tot= 0.0729 N-N= 7.070103689940D+01 E-N=-1.145177463942D+02 KE=-1.311490660996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034442 -1.014444 2 O -0.940317 -0.917988 3 O -0.809667 -0.795593 4 O -0.676653 -0.666194 5 O -0.620581 -0.584010 6 O -0.550811 -0.482140 7 O -0.520868 -0.489635 8 O -0.456002 -0.443491 9 O -0.439375 -0.426611 10 O -0.437415 -0.402459 11 O -0.351664 -0.334889 12 V 0.011032 -0.246708 13 V 0.073971 -0.204905 14 V 0.161386 -0.165049 15 V 0.189868 -0.192156 16 V 0.213386 -0.227215 17 V 0.215579 -0.130119 18 V 0.215917 -0.165411 19 V 0.230044 -0.221631 20 V 0.232703 -0.178855 21 V 0.234004 -0.179234 22 V 0.244733 -0.191821 Total kinetic energy from orbitals=-1.311490660996D+01 Exact polarizability: 52.717 0.000 38.977 -0.001 0.001 6.698 Approx polarizability: 31.958 0.000 31.708 -0.001 0.000 4.226 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 --- -81.3193 -1.3353 -0.1172 -0.0071 -0.0009 5.9162 Low frequencies --- 14.1037 283.4927 479.6227 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6622097 1.5545056 6.0174015 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 -- -81.3193 283.4927 479.6226 Red. masses -- 1.5053 2.5509 1.1348 Frc consts -- 0.0059 0.1208 0.1538 IR Inten -- 0.0000 0.5841 7.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 -0.08 0.24 0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.08 -0.24 0.07 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 6 1 0.00 0.00 0.11 0.23 0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 -0.11 -0.23 0.35 0.00 0.00 0.00 0.54 8 1 0.00 0.00 -0.50 0.11 -0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2650 680.8338 910.7063 Red. masses -- 2.3536 1.3048 1.5076 Frc consts -- 0.4337 0.3563 0.7367 IR Inten -- 0.1803 0.0000 4.4454 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 0.12 0.08 0.01 0.00 2 6 -0.08 0.06 0.00 0.00 0.00 -0.01 0.12 0.02 0.00 3 6 -0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 0.02 0.00 4 6 0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 0.01 0.00 5 1 0.04 0.20 0.00 0.00 0.00 0.12 -0.03 0.05 0.00 6 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 -0.55 0.00 7 1 -0.08 0.35 0.00 0.00 0.00 0.56 -0.11 -0.55 0.00 8 1 0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 0.05 0.00 9 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 0.16 0.00 10 1 -0.48 0.19 0.00 0.00 0.00 0.40 -0.37 0.16 0.00 7 8 9 A A A Frequencies -- 938.0605 985.9340 1042.0653 Red. masses -- 1.1600 1.4432 1.3554 Frc consts -- 0.6014 0.8266 0.8672 IR Inten -- 40.5670 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 3 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 6 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 8 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1043.9893 1049.0042 1133.1063 Red. masses -- 1.5816 1.3259 1.7296 Frc consts -- 1.0156 0.8596 1.3084 IR Inten -- 28.3771 157.4592 0.2419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 2 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 3 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 4 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 5 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 7 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 8 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.8114 1299.7050 1330.9781 Red. masses -- 1.1185 1.2634 1.1005 Frc consts -- 1.0609 1.2574 1.1486 IR Inten -- 0.5117 0.0137 10.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 2 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 3 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 4 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 5 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 6 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 8 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 9 1 -0.22 -0.14 0.00 0.31 0.16 0.00 -0.45 -0.14 0.00 10 1 -0.22 0.14 0.00 -0.31 0.16 0.00 -0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.6923 1774.6960 1778.1999 Red. masses -- 1.2918 9.0338 8.1717 Frc consts -- 1.3906 16.7637 15.2238 IR Inten -- 31.9694 0.2053 0.1415 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.00 0.36 -0.30 0.00 -0.25 0.35 0.00 2 6 0.02 -0.07 0.00 -0.22 0.30 0.00 0.22 -0.31 0.00 3 6 -0.02 -0.07 0.00 0.22 0.30 0.00 0.22 0.31 0.00 4 6 -0.09 0.01 0.00 -0.36 -0.30 0.00 -0.25 -0.35 0.00 5 1 -0.12 0.08 0.00 0.03 -0.22 0.00 0.29 0.05 0.00 6 1 0.01 0.53 0.00 -0.19 0.01 0.00 0.20 0.05 0.00 7 1 -0.01 0.53 0.00 0.19 0.01 0.00 0.20 -0.05 0.00 8 1 0.12 0.08 0.00 -0.03 -0.22 0.00 0.29 -0.05 0.00 9 1 0.42 0.11 0.00 -0.12 0.19 0.00 -0.12 0.18 0.00 10 1 -0.42 0.11 0.00 0.12 0.19 0.00 -0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.4585 2722.1486 2744.2443 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7033 4.7353 4.8027 IR Inten -- 30.9391 0.9886 49.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 2 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 3 6 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 4 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 5 1 -0.16 -0.37 0.00 0.13 0.29 0.00 0.23 0.54 0.00 6 1 0.38 -0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 7 1 0.38 0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 8 1 -0.16 0.37 0.00 -0.13 0.29 0.00 0.23 -0.54 0.00 9 1 0.13 -0.41 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 10 1 0.13 0.41 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2753.6734 2782.5917 2789.1530 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8481 4.8138 4.8327 IR Inten -- 134.4511 141.7307 73.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 3 6 -0.03 0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 6 1 -0.23 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 7 1 0.23 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 8 1 0.26 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 9 1 0.06 -0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 10 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17905 307.70529 394.88433 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99352 0.28148 0.21934 Rotational constants (GHZ): 20.70155 5.86516 4.57030 1 imaginary frequencies ignored. Zero-point vibrational energy 205885.9 (Joules/Mol) 49.20791 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.88 690.07 804.66 979.57 1310.30 (Kelvin) 1349.66 1418.54 1499.30 1502.07 1509.28 1630.29 1825.53 1869.98 1914.98 1944.78 2553.39 2558.43 3912.69 3916.56 3948.35 3961.92 4003.52 4012.96 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052314 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.149 65.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.187 3.832 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.865765D-24 -24.062600 -55.406184 Total V=0 0.101626D+13 12.007003 27.647147 Vib (Bot) 0.150464D-35 -35.822567 -82.484509 Vib (Bot) 1 0.676934D+00 -0.169454 -0.390182 Vib (Bot) 2 0.348817D+00 -0.457402 -1.053207 Vib (Bot) 3 0.278104D+00 -0.555793 -1.279761 Vib (V=0) 0.176619D+01 0.247036 0.568822 Vib (V=0) 1 0.134157D+01 0.127613 0.293840 Vib (V=0) 2 0.110965D+01 0.045186 0.104045 Vib (V=0) 3 0.107214D+01 0.030251 0.069655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368430D+05 4.566355 10.514421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014364 -0.000135226 0.000013641 2 6 -0.000018070 -0.000037398 0.000000177 3 6 -0.000041666 0.000002563 -0.000031416 4 6 -0.000124087 0.000055622 -0.000026109 5 1 0.000092538 0.000076654 -0.000000353 6 1 -0.000021556 0.000026965 -0.000001501 7 1 0.000012571 -0.000032201 0.000015465 8 1 0.000112674 0.000041893 0.000014217 9 1 -0.000000196 0.000002557 0.000014920 10 1 0.000002155 -0.000001428 0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135226 RMS 0.000049754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116273 RMS 0.000036865 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08611 0.10521 Eigenvalues --- 0.10524 0.11166 0.11551 0.13747 0.16954 Eigenvalues --- 0.26846 0.26925 0.27675 0.27881 0.28074 Eigenvalues --- 0.28145 0.43061 0.77061 0.78354 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02238 D4 D10 D3 D1 D9 1 -0.02238 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 39.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019790 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52337 -0.00004 0.00000 -0.00003 -0.00003 2.52334 R2 2.77456 0.00008 0.00000 0.00020 0.00020 2.77476 R3 2.06894 -0.00012 0.00000 -0.00044 -0.00044 2.06849 R4 2.04169 -0.00003 0.00000 -0.00011 -0.00011 2.04158 R5 2.04227 0.00000 0.00000 0.00000 0.00000 2.04228 R6 2.52337 -0.00004 0.00000 -0.00003 -0.00003 2.52334 R7 2.04169 -0.00003 0.00000 -0.00011 -0.00011 2.04158 R8 2.04227 0.00000 0.00000 0.00000 0.00000 2.04228 R9 2.06894 -0.00012 0.00000 -0.00044 -0.00044 2.06849 A1 2.18676 0.00002 0.00000 0.00000 0.00000 2.18676 A2 2.10136 -0.00004 0.00000 -0.00020 -0.00020 2.10116 A3 1.99507 0.00002 0.00000 0.00020 0.00020 1.99527 A4 2.14759 -0.00001 0.00000 -0.00008 -0.00008 2.14751 A5 2.16093 0.00001 0.00000 0.00006 0.00006 2.16099 A6 1.97467 0.00000 0.00000 0.00002 0.00002 1.97469 A7 2.14759 -0.00001 0.00000 -0.00008 -0.00008 2.14751 A8 2.16093 0.00001 0.00000 0.00006 0.00006 2.16099 A9 1.97467 0.00000 0.00000 0.00002 0.00002 1.97469 A10 2.18676 0.00002 0.00000 0.00000 0.00000 2.18676 A11 1.99507 0.00002 0.00000 0.00020 0.00020 1.99527 A12 2.10136 -0.00004 0.00000 -0.00020 -0.00020 2.10116 D1 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 0.00025 -0.00001 0.00000 -0.00012 -0.00012 0.00013 D6 3.14147 0.00001 0.00000 0.00025 0.00025 -3.14146 D7 -3.14136 -0.00001 0.00000 -0.00010 -0.00010 -3.14146 D8 -0.00015 0.00001 0.00000 0.00027 0.00027 0.00012 D9 3.14113 0.00002 0.00000 0.00046 0.00046 3.14159 D10 -0.00006 0.00001 0.00000 0.00006 0.00006 0.00000 D11 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00000 D12 -3.14114 -0.00002 0.00000 -0.00044 -0.00044 -3.14159 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-8.997765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4682 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0948 -DE/DX = -0.0001 ! ! R4 R(2,6) 1.0804 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 125.292 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3989 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.3091 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.0476 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.8121 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1403 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.0476 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.8121 -DE/DX = 0.0 ! ! A9 A(7,3,9) 113.1403 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.292 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.3091 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.399 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9979 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.0018 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0007 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -180.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0146 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -180.007 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9868 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.0084 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 179.9737 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) -0.0034 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 0.0028 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) -179.9743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C4H6|AS6115|21-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butad iene opt min||0,1|C,-1.4360743315,0.4186743224,0.0000354534|C,-0.10645 90092,0.2954888608,0.0001340135|C,-1.6119856948,2.9032659355,-0.001709 2348|C,-2.170163516,1.6902163735,-0.0007278866|H,-2.0748328785,-0.4705 100358,0.0005706408|H,0.3966733048,-0.6606286433,0.0007409094|H,-2.188 402654,3.8170743807,-0.0026630867|H,-3.2596037379,1.58167338,-0.000807 5808|H,-0.5448712067,3.0742442222,-0.0020906665|H,0.5752057238,1.13411 8634,-0.0003744518||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469143|RM SD=3.345e-010|RMSF=4.975e-005|ZeroPoint=0.0784178|Thermal=0.0825338|Di pole=-0.024828,-0.014334,-0.0002437|DipoleDeriv=-0.185254,-0.05714,0.0 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THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 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 Feb 21 11:35:51 2018.