Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\cis_butadiene_orbitals_2.chk Default route: MaxDisk=10GB -------------------------------------------- # opt am1 geom=connectivity pop=full gfprint -------------------------------------------- 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=700000,71=1/1,2,3; 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=700000,71=1,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.72603 0.80511 1.17498 H -5.19286 0.80511 2.10268 H -6.79603 0.80511 1.17498 C -5.05075 0.80511 0. H -5.58392 0.80511 -0.9277 C -3.51075 0.80511 0. H -2.97759 0.80511 -0.9277 C -2.82851 0.80511 1.17094 H -3.35608 0.79242 2.10176 H -1.7586 0.81785 1.16463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.7866 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.2134 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.2134 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.7866 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 -5.726027 0.805114 1.174977 2 1 0 -5.192864 0.805114 2.102682 3 1 0 -6.796027 0.805114 1.174977 4 6 0 -5.050753 0.805114 0.000000 5 1 0 -5.583917 0.805114 -0.927705 6 6 0 -3.510753 0.805114 0.000000 7 1 0 -2.977589 0.805114 -0.927705 8 6 0 -2.828510 0.805114 1.170944 9 1 0 -3.356077 0.792422 2.101757 10 1 0 -1.758604 0.817850 1.164631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544749 1.836831 3.562631 2.699902 3.760462 10 H 3.967457 3.560090 5.037450 3.492101 4.360166 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053040 1.070000 0.000000 10 H 2.103938 2.421561 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447604 -0.548746 0.000948 2 1 0 -0.914927 -1.476730 0.001340 3 1 0 -2.517604 -0.548184 0.001384 4 6 0 -0.771714 0.625877 -0.000098 5 1 0 -1.304391 1.553861 -0.000490 6 6 0 0.768286 0.625069 -0.000725 7 1 0 1.301936 1.552494 -0.001551 8 6 0 1.449915 -0.546233 -0.000233 9 1 0 0.921855 -1.476776 -0.012100 10 1 0 2.519829 -0.540472 0.012063 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1265302 6.1247649 4.6392147 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.735574925121 -1.036979029465 0.001791904967 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.728960778809 -2.790615120209 0.002532929193 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.757581441760 -1.035918432072 0.002614666575 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.458327636956 1.182736155861 -0.000185118940 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.464941802166 2.936372246615 -0.000926143158 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.451849966431 1.181209688585 -0.001369280506 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.460302281270 2.933788822185 -0.002930242407 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.739942800783 -1.032230162633 -0.000441104423 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.742053583953 -2.790702926447 -0.022865535403 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.761786926692 -1.021344504162 0.022795918613 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-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 70.0900957553 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(RAM1) = 0.633007894027E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45732 -0.44315 -0.42839 Alpha occ. eigenvalues -- -0.34549 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17279 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 1 1 C 1S 0.39643 -0.49396 0.38106 -0.26895 -0.05122 2 1PX 0.09085 -0.01478 -0.07111 0.09960 0.36292 3 1PY 0.10087 -0.10523 -0.14011 0.28253 -0.14469 4 1PZ -0.00013 0.00006 0.00005 -0.00032 -0.00029 5 2 H 1S 0.15005 -0.14750 0.22957 -0.23014 0.19753 6 3 H 1S 0.11899 -0.19231 0.20289 -0.19386 -0.27015 7 4 C 1S 0.50216 -0.34726 -0.34111 0.34858 0.00486 8 1PX 0.04594 0.18401 -0.19139 -0.15933 0.33695 9 1PY -0.10151 0.11222 -0.21272 0.13784 -0.23998 10 1PZ 0.00002 -0.00016 0.00021 -0.00009 -0.00044 11 5 H 1S 0.15277 -0.13532 -0.19719 0.28493 -0.24796 12 6 C 1S 0.50233 0.34686 -0.34108 -0.34858 0.00489 13 1PX -0.04560 0.18534 0.19148 -0.15797 -0.33714 14 1PY -0.10111 -0.11184 -0.21233 -0.13713 -0.24077 15 1PZ 0.00005 0.00003 0.00008 0.00000 -0.00103 16 7 H 1S 0.15303 0.13566 -0.19684 -0.28413 -0.24868 17 8 C 1S 0.39599 0.49473 0.37994 0.26993 -0.05022 18 1PX -0.09116 -0.01531 0.07119 0.10200 -0.36140 19 1PY 0.10048 0.10509 -0.13970 -0.28252 -0.14754 20 1PZ -0.00009 0.00005 -0.00005 -0.00004 -0.00317 21 9 H 1S 0.14973 0.14799 0.22919 0.23068 0.19822 22 10 H 1S 0.11891 0.19263 0.20207 0.19493 -0.26907 6 7 8 9 10 O O O O O Eigenvalues -- -0.54541 -0.51580 -0.45732 -0.44315 -0.42839 1 1 C 1S -0.01186 0.03662 -0.01149 0.00649 -0.00034 2 1PX 0.09960 0.46698 0.15019 -0.30504 0.00611 3 1PY 0.42770 0.03895 -0.39801 0.03925 0.00405 4 1PZ -0.00002 0.00078 0.00496 0.01202 0.43678 5 2 H 1S -0.28167 0.14397 0.33501 -0.20266 0.00169 6 3 H 1S -0.09068 -0.35546 -0.13739 0.29433 -0.00620 7 4 C 1S 0.00664 0.04698 0.05991 0.04751 -0.00294 8 1PX -0.22450 0.03264 0.00922 0.44693 -0.01431 9 1PY -0.37786 -0.29930 0.31966 -0.09685 0.00034 10 1PZ 0.00080 0.00176 0.00637 0.01566 0.55601 11 5 H 1S -0.16875 -0.19256 0.29422 -0.24651 0.00459 12 6 C 1S 0.00630 -0.04743 -0.06107 0.04723 -0.00041 13 1PX 0.22454 0.02901 0.02084 -0.44677 0.01326 14 1PY -0.37593 0.29981 -0.31871 -0.10664 0.00715 15 1PZ 0.00107 0.00317 0.00945 0.01964 0.55554 16 7 H 1S -0.16754 0.19147 -0.28906 -0.25476 0.01205 17 8 C 1S -0.01152 -0.03629 0.01156 0.00773 -0.00023 18 1PX -0.10091 0.46981 0.14045 0.30492 -0.01778 19 1PY 0.42517 -0.03740 0.39900 0.04965 -0.00991 20 1PZ 0.00176 0.00614 0.01137 0.02039 0.43589 21 9 H 1S -0.28060 -0.14466 -0.33126 -0.20868 0.01262 22 10 H 1S -0.08982 0.35778 0.13040 0.29524 -0.01304 11 12 13 14 15 O V V V V Eigenvalues -- -0.34549 0.01876 0.07540 0.13926 0.15428 1 1 C 1S -0.00015 -0.00003 -0.00013 -0.13723 0.09933 2 1PX -0.00007 0.00019 0.00032 0.15969 0.17031 3 1PY 0.00051 0.00065 0.00001 -0.12136 -0.24990 4 1PZ -0.55687 0.55640 0.43515 -0.00052 0.00025 5 2 H 1S -0.00008 0.00018 -0.00019 -0.07555 -0.35244 6 3 H 1S -0.00041 -0.00026 0.00046 0.30615 0.07659 7 4 C 1S -0.00106 -0.00099 0.00126 0.36415 -0.15891 8 1PX -0.00280 -0.00187 0.00155 0.44209 0.11848 9 1PY -0.00023 -0.00033 -0.00031 -0.00905 -0.25375 10 1PZ -0.43526 -0.43687 -0.55701 0.00063 -0.00043 11 5 H 1S 0.00065 0.00051 -0.00056 -0.11328 0.41285 12 6 C 1S 0.00022 0.00023 -0.00045 -0.36491 -0.15625 13 1PX 0.00140 -0.00045 0.00128 0.44092 -0.11340 14 1PY 0.00119 -0.00032 0.00060 0.01278 -0.25367 15 1PZ 0.43553 -0.43658 0.55729 -0.00243 0.00197 16 7 H 1S 0.00248 0.00164 -0.00154 0.11065 0.40817 17 8 C 1S -0.00014 -0.00006 0.00017 0.13975 0.09675 18 1PX -0.00742 -0.00616 0.00571 0.15845 -0.16477 19 1PY -0.00415 -0.00356 0.00327 0.12426 -0.25113 20 1PZ 0.55736 0.55578 -0.43559 0.00537 -0.00497 21 9 H 1S 0.00216 -0.00146 0.00229 0.07522 -0.34798 22 10 H 1S -0.00208 0.00150 -0.00247 -0.30789 0.07454 16 17 18 19 20 V V V V V Eigenvalues -- 0.16393 0.17279 0.18751 0.19449 0.20389 1 1 C 1S -0.19001 -0.38755 0.26039 -0.14196 0.12590 2 1PX -0.21741 0.17100 -0.21760 -0.44082 -0.01432 3 1PY 0.05712 0.07895 -0.26003 -0.08704 0.44314 4 1PZ 0.00017 -0.00003 0.00033 0.00010 -0.00026 5 2 H 1S 0.32748 0.25631 -0.32811 0.19415 0.19778 6 3 H 1S -0.04553 0.45084 -0.36589 -0.25046 -0.08558 7 4 C 1S 0.25792 0.00875 0.19193 0.08173 -0.31298 8 1PX -0.18999 -0.04059 0.09253 -0.02120 0.29415 9 1PY 0.14647 -0.17946 0.07240 -0.36443 0.07343 10 1PZ -0.00044 0.00001 -0.00010 0.00057 -0.00006 11 5 H 1S -0.41878 0.11496 -0.15272 0.18792 0.26196 12 6 C 1S -0.25774 0.01007 -0.19239 0.07993 -0.31181 13 1PX -0.18993 0.04353 0.09211 0.02060 -0.27735 14 1PY -0.15272 -0.17902 -0.07186 -0.36468 0.06728 15 1PZ 0.00160 0.00073 0.00009 -0.00092 -0.00053 16 7 H 1S 0.42381 0.11228 0.15267 0.18952 0.25917 17 8 C 1S 0.18689 -0.38805 -0.26102 -0.14210 0.12134 18 1PX -0.21987 -0.16663 -0.22138 0.44367 0.00272 19 1PY -0.06354 0.07845 0.25950 -0.08039 0.42641 20 1PZ -0.00431 -0.00208 -0.00047 0.00417 0.00207 21 9 H 1S -0.33060 0.25912 0.32796 0.19849 0.18563 22 10 H 1S 0.05041 0.44713 0.36843 -0.25225 -0.07595 21 22 V V Eigenvalues -- 0.20887 0.21773 1 1 C 1S 0.13746 0.19831 2 1PX -0.15478 0.32304 3 1PY 0.37015 0.13673 4 1PZ -0.00017 -0.00023 5 2 H 1S 0.21619 -0.15365 6 3 H 1S -0.19342 0.10367 7 4 C 1S -0.03953 -0.11732 8 1PX 0.43536 -0.06833 9 1PY 0.14398 0.47858 10 1PZ -0.00050 -0.00015 11 5 H 1S 0.08246 -0.24077 12 6 C 1S 0.05398 0.11661 13 1PX 0.44840 -0.06841 14 1PY -0.14902 -0.47584 15 1PZ 0.00092 -0.00024 16 7 H 1S -0.09295 0.23960 17 8 C 1S -0.14475 -0.19658 18 1PX -0.14946 0.32367 19 1PY -0.38964 -0.13280 20 1PZ -0.00340 0.00214 21 9 H 1S -0.22188 0.15396 22 10 H 1S 0.19539 -0.10471 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24594 2 1PX -0.03389 0.99759 3 1PY -0.05764 -0.02925 0.97212 4 1PZ 0.00005 0.00000 -0.00014 1.00211 5 2 H 1S 0.55010 0.39915 -0.70252 0.00025 0.88466 6 3 H 1S 0.55400 -0.80721 0.00342 0.00045 -0.09455 7 4 C 1S 0.29577 0.25716 0.43090 0.00000 -0.03135 8 1PX -0.22672 -0.04135 -0.32524 0.00140 0.03892 9 1PY -0.42458 -0.33794 -0.44574 0.00102 0.06062 10 1PZ 0.00035 0.00067 0.00109 0.97092 -0.00006 11 5 H 1S -0.04340 -0.03805 -0.06556 -0.00013 0.10280 12 6 C 1S -0.01894 -0.02656 -0.02045 -0.00005 -0.02308 13 1PX 0.03669 0.03363 0.04922 -0.00012 0.03603 14 1PY 0.00374 -0.01242 0.00199 -0.00010 0.00097 15 1PZ -0.00010 0.00001 0.00040 0.00081 0.00012 16 7 H 1S 0.03692 0.02889 0.05070 -0.00064 0.00719 17 8 C 1S -0.02783 -0.01682 0.01509 0.00005 0.00390 18 1PX 0.01680 0.00640 -0.01064 0.00236 -0.01730 19 1PY 0.01512 0.01085 -0.03267 0.00127 0.00366 20 1PZ 0.00013 -0.00001 -0.00049 -0.23937 0.00022 21 9 H 1S 0.00376 0.01703 0.00394 -0.00015 0.05774 22 10 H 1S 0.00987 0.00586 -0.01485 -0.00009 -0.00312 6 7 8 9 10 6 3 H 1S 0.88597 7 4 C 1S -0.04619 1.23749 8 1PX 0.02048 -0.01515 0.92607 9 1PY 0.05904 0.05496 -0.02280 0.97732 10 1PZ -0.00005 0.00000 -0.00002 0.00002 0.99777 11 5 H 1S -0.02663 0.56963 -0.37003 0.69871 -0.00025 12 6 C 1S 0.05741 0.24610 0.45391 -0.00203 -0.00028 13 1PX -0.09127 -0.45289 -0.68441 0.00046 0.00061 14 1PY -0.00419 -0.00215 -0.00077 0.08506 0.00014 15 1PZ -0.00015 -0.00091 -0.00159 0.00017 0.23938 16 7 H 1S -0.02754 -0.04991 -0.08340 0.00070 0.00013 17 8 C 1S 0.00987 -0.01884 -0.03691 0.00385 0.00013 18 1PX -0.00578 0.02684 0.03437 0.01211 -0.00015 19 1PY -0.01474 -0.02044 -0.04932 0.00209 -0.00013 20 1PZ -0.00001 0.00000 0.00035 -0.00008 0.00033 21 9 H 1S -0.00307 -0.02293 -0.03589 0.00107 0.00028 22 10 H 1S 0.00607 0.05725 0.09140 -0.00412 -0.00044 11 12 13 14 15 11 5 H 1S 0.87221 12 6 C 1S -0.05004 1.23752 13 1PX 0.08326 0.01431 0.92637 14 1PY 0.00090 0.05460 0.02289 0.97760 15 1PZ 0.00045 0.00016 0.00019 0.00031 0.99761 16 7 H 1S -0.01249 0.56874 0.37020 0.69952 0.00143 17 8 C 1S 0.03684 0.29581 0.22765 -0.42406 0.00012 18 1PX -0.02916 -0.25959 -0.04380 0.34043 -0.00808 19 1PY 0.05065 0.42953 0.32579 -0.44314 -0.00417 20 1PZ -0.00007 -0.00016 -0.00131 -0.00011 0.97088 21 9 H 1S 0.00695 -0.03121 -0.03898 0.06065 -0.00042 22 10 H 1S -0.02740 -0.04638 -0.02052 0.05895 0.00044 16 17 18 19 20 16 7 H 1S 0.87297 17 8 C 1S -0.04323 1.24590 18 1PX 0.03840 0.03431 0.99721 19 1PY -0.06482 -0.05738 0.02939 0.97238 20 1PZ -0.00033 -0.00003 -0.00044 -0.00016 1.00250 21 9 H 1S 0.10285 0.54986 -0.39550 -0.70479 -0.00671 22 10 H 1S -0.02688 0.55427 0.80692 0.00769 0.00706 21 22 21 9 H 1S 0.88491 22 10 H 1S -0.09455 0.88579 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24594 2 1PX 0.00000 0.99759 3 1PY 0.00000 0.00000 0.97212 4 1PZ 0.00000 0.00000 0.00000 1.00211 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88466 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.88597 7 4 C 1S 0.00000 1.23749 8 1PX 0.00000 0.00000 0.92607 9 1PY 0.00000 0.00000 0.00000 0.97732 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99777 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87221 12 6 C 1S 0.00000 1.23752 13 1PX 0.00000 0.00000 0.92637 14 1PY 0.00000 0.00000 0.00000 0.97760 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99761 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87297 17 8 C 1S 0.00000 1.24590 18 1PX 0.00000 0.00000 0.99721 19 1PY 0.00000 0.00000 0.00000 0.97238 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00250 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 0.88491 22 10 H 1S 0.00000 0.88579 Gross orbital populations: 1 1 1 C 1S 1.24594 2 1PX 0.99759 3 1PY 0.97212 4 1PZ 1.00211 5 2 H 1S 0.88466 6 3 H 1S 0.88597 7 4 C 1S 1.23749 8 1PX 0.92607 9 1PY 0.97732 10 1PZ 0.99777 11 5 H 1S 0.87221 12 6 C 1S 1.23752 13 1PX 0.92637 14 1PY 0.97760 15 1PZ 0.99761 16 7 H 1S 0.87297 17 8 C 1S 1.24590 18 1PX 0.99721 19 1PY 0.97238 20 1PZ 1.00250 21 9 H 1S 0.88491 22 10 H 1S 0.88579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884655 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872966 0.000000 0.000000 0.000000 8 C 0.000000 4.217990 0.000000 0.000000 9 H 0.000000 0.000000 0.884906 0.000000 10 H 0.000000 0.000000 0.000000 0.885791 Mulliken charges: 1 1 C -0.217757 2 H 0.115345 3 H 0.114027 4 C -0.138646 5 H 0.127787 6 C -0.139103 7 H 0.127034 8 C -0.217990 9 H 0.115094 10 H 0.114209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011615 4 C -0.010859 6 C -0.012069 8 C 0.011313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0040 Z= -0.0008 Tot= 0.0045 N-N= 7.009009575534D+01 E-N=-1.118820036887D+02 KE=-1.339261117680D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.313517 -1.180265 2 O -1.122564 -0.998900 3 O -0.878648 -0.811151 4 O -0.713574 -0.665219 5 O -0.625609 -0.571590 6 O -0.545413 -0.462636 7 O -0.515800 -0.466513 8 O -0.457324 -0.428388 9 O -0.443154 -0.414945 10 O -0.428391 -0.381093 11 O -0.345495 -0.315606 12 V 0.018755 -0.223008 13 V 0.075401 -0.184682 14 V 0.139265 -0.198508 15 V 0.154281 -0.236022 16 V 0.163927 -0.235999 17 V 0.172785 -0.230647 18 V 0.187508 -0.207910 19 V 0.194491 -0.149261 20 V 0.203892 -0.141565 21 V 0.208872 -0.120773 22 V 0.217728 -0.122398 Total kinetic energy from orbitals=-1.339261117680D+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 0.023092636 0.000016489 -0.045571311 2 1 0.000484260 0.000021962 0.020546742 3 1 -0.019252805 0.000019988 0.004728875 4 6 0.057753582 -0.000327557 0.040275736 5 1 -0.001744117 0.000012600 -0.019559888 6 6 -0.056776563 0.000033028 0.039470670 7 1 0.001587719 0.000302493 -0.019926216 8 6 -0.024032458 -0.000042991 -0.045132550 9 1 -0.000371115 0.000098930 0.020582784 10 1 0.019258860 -0.000134942 0.004585157 ------------------------------------------------------------------- Cartesian Forces: Max 0.057753582 RMS 0.024069505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060333557 RMS 0.016236693 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 --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.80021910D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12208123 RMS(Int)= 0.00587515 Iteration 2 RMS(Cart)= 0.00814104 RMS(Int)= 0.00002660 Iteration 3 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01806 0.00000 0.04348 0.04348 2.06548 R2 2.02201 0.01925 0.00000 0.04636 0.04636 2.06837 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01783 0.00000 0.04293 0.04293 2.06494 R5 2.91018 -0.06033 0.00000 -0.18569 -0.18569 2.72449 R6 2.02201 0.01807 0.00000 0.04351 0.04351 2.06551 R7 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R8 2.02201 0.01809 0.00000 0.04355 0.04355 2.06556 R9 2.02201 0.01923 0.00000 0.04630 0.04630 2.06831 A1 2.09241 -0.00980 0.00000 -0.05027 -0.05027 2.04214 A2 2.09836 0.01005 0.00000 0.05152 0.05152 2.14987 A3 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09117 A4 2.09836 -0.00331 0.00000 -0.00255 -0.00255 2.09581 A5 2.09241 0.02328 0.00000 0.09047 0.09047 2.18288 A6 2.09241 -0.01996 0.00000 -0.08791 -0.08792 2.00450 A7 2.09241 -0.01977 0.00000 -0.08756 -0.08756 2.00485 A8 2.09836 0.02225 0.00000 0.08646 0.08646 2.18482 A9 2.09241 -0.00248 0.00000 0.00110 0.00110 2.09351 A10 2.09836 0.01008 0.00000 0.05168 0.05168 2.15004 A11 2.09241 -0.00029 0.00000 -0.00147 -0.00147 2.09094 A12 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04221 D1 3.14159 0.00004 0.00000 0.00087 0.00088 -3.14072 D2 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00020 D3 0.00000 0.00001 0.00000 0.00022 0.00023 0.00023 D4 3.14159 -0.00004 0.00000 -0.00084 -0.00085 3.14074 D5 3.14159 0.00005 0.00000 0.00141 0.00141 -3.14018 D6 0.00000 0.00007 0.00000 0.00196 0.00194 0.00194 D7 0.00000 0.00000 0.00000 0.00036 0.00038 0.00038 D8 3.14159 0.00003 0.00000 0.00090 0.00091 -3.14068 D9 0.01373 -0.00023 0.00000 -0.00404 -0.00405 0.00968 D10 -3.12786 -0.00030 0.00000 -0.00538 -0.00539 -3.13325 D11 -3.12786 -0.00020 0.00000 -0.00350 -0.00349 -3.13136 D12 0.01373 -0.00028 0.00000 -0.00484 -0.00483 0.00889 Item Value Threshold Converged? Maximum Force 0.060334 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.318926 0.001800 NO RMS Displacement 0.126123 0.001200 NO Predicted change in Energy=-1.524419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.767798 0.804683 1.158895 2 1 0 -5.361632 0.805394 2.173633 3 1 0 -6.857841 0.804495 1.059854 4 6 0 -5.000544 0.804754 0.063419 5 1 0 -5.460831 0.804844 -0.927624 6 6 0 -3.558807 0.805996 0.061833 7 1 0 -3.100225 0.807255 -0.930335 8 6 0 -2.787070 0.805129 1.154058 9 1 0 -3.188836 0.794506 2.170534 10 1 0 -1.697536 0.814131 1.050292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093007 0.000000 3 H 1.094533 1.865247 0.000000 4 C 1.337441 2.140885 2.107708 0.000000 5 H 2.108979 3.102843 2.429342 1.092717 0.000000 6 C 2.466412 2.776666 3.446689 1.441738 2.143996 7 H 3.388338 3.840389 4.252121 2.144473 2.360609 8 C 2.980732 2.769098 4.071860 2.467582 3.388569 9 H 2.770300 2.172825 3.833445 2.778907 3.841959 10 H 4.071722 3.832437 5.160323 3.447299 4.251427 6 7 8 9 10 6 C 0.000000 7 H 1.093022 0.000000 8 C 1.337361 2.107787 0.000000 9 H 2.140941 3.102161 1.093047 0.000000 10 H 2.107475 2.427029 1.094502 1.865289 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490141 -0.515882 0.000834 2 1 0 -1.085446 -1.531206 0.002434 3 1 0 -2.580038 -0.415260 0.001074 4 6 0 -0.721299 0.578480 -0.000644 5 1 0 -1.180148 1.570189 -0.001391 6 6 0 0.720439 0.577976 -0.000110 7 1 0 1.180460 1.569479 -0.000140 8 6 0 1.490591 -0.515367 -0.000185 9 1 0 1.087347 -1.531270 -0.009522 10 1 0 2.580279 -0.413172 0.008172 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6831469 5.9888922 4.6441724 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 70.1775656486 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\etz13\Desktop\TS\DA\cis_butadiene_orbitals_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 0.000037 0.000426 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.494066260009E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.000379193 0.000036124 -0.007102697 2 1 -0.000689588 -0.000021831 0.002555328 3 1 -0.002992796 -0.000006532 0.003430066 4 6 -0.002657789 -0.000147962 0.008786751 5 1 -0.003919741 -0.000025134 -0.007554064 6 6 0.003003903 -0.000046908 0.008319875 7 1 0.003714742 0.000244132 -0.007505997 8 6 -0.000586074 -0.000086468 -0.006890832 9 1 0.000713628 0.000238162 0.002532941 10 1 0.003034522 -0.000183583 0.003428628 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786751 RMS 0.003912806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009880981 RMS 0.003215332 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= -1.39D-02 DEPred=-1.52D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0044D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21580 0.22001 Eigenvalues --- 0.33800 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38683 0.53930 0.54659 RFO step: Lambda=-1.24620970D-03 EMin= 2.36826278D-03 Quartic linear search produced a step of 0.00514. Iteration 1 RMS(Cart)= 0.02544835 RMS(Int)= 0.00010387 Iteration 2 RMS(Cart)= 0.00011816 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R2 2.06837 0.00267 0.00024 0.00901 0.00925 2.07762 R3 2.52740 0.00098 -0.00017 0.00049 0.00032 2.52771 R4 2.06494 0.00850 0.00022 0.02457 0.02479 2.08972 R5 2.72449 0.00988 -0.00095 0.02739 0.02644 2.75093 R6 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R7 2.52725 0.00107 -0.00017 0.00064 0.00047 2.52772 R8 2.06556 0.00209 0.00022 0.00734 0.00757 2.07313 R9 2.06831 0.00269 0.00024 0.00907 0.00931 2.07762 A1 2.04214 -0.00364 -0.00026 -0.02459 -0.02485 2.01730 A2 2.14987 -0.00035 0.00026 -0.00022 0.00004 2.14991 A3 2.09117 0.00399 -0.00001 0.02481 0.02481 2.11598 A4 2.09581 -0.00163 -0.00001 -0.00817 -0.00818 2.08762 A5 2.18288 0.00249 0.00046 0.01481 0.01528 2.19816 A6 2.00450 -0.00086 -0.00045 -0.00664 -0.00709 1.99741 A7 2.00485 -0.00087 -0.00045 -0.00693 -0.00738 1.99747 A8 2.18482 0.00219 0.00044 0.01332 0.01377 2.19859 A9 2.09351 -0.00133 0.00001 -0.00640 -0.00639 2.08712 A10 2.15004 -0.00035 0.00027 -0.00023 0.00004 2.15008 A11 2.09094 0.00401 -0.00001 0.02491 0.02490 2.11584 A12 2.04221 -0.00365 -0.00026 -0.02468 -0.02494 2.01727 D1 -3.14072 -0.00003 0.00000 -0.00105 -0.00104 3.14143 D2 -0.00020 -0.00001 0.00000 -0.00039 -0.00039 -0.00059 D3 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D4 3.14074 0.00001 0.00000 0.00055 0.00055 3.14129 D5 -3.14018 0.00001 0.00001 0.00172 0.00173 -3.13846 D6 0.00194 -0.00001 0.00001 0.00093 0.00094 0.00288 D7 0.00038 0.00002 0.00000 0.00234 0.00235 0.00273 D8 -3.14068 0.00000 0.00000 0.00156 0.00156 -3.13912 D9 0.00968 -0.00021 -0.00002 -0.00750 -0.00752 0.00216 D10 -3.13325 -0.00016 -0.00003 -0.00563 -0.00566 -3.13891 D11 -3.13136 -0.00022 -0.00002 -0.00832 -0.00834 -3.13970 D12 0.00889 -0.00017 -0.00002 -0.00645 -0.00648 0.00242 Item Value Threshold Converged? Maximum Force 0.009881 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.069135 0.001800 NO RMS Displacement 0.025402 0.001200 NO Predicted change in Energy=-6.274489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.790684 0.804325 1.153479 2 1 0 -5.398217 0.804615 2.177918 3 1 0 -6.886537 0.803285 1.064915 4 6 0 -5.007161 0.804851 0.069371 5 1 0 -5.466287 0.804356 -0.936645 6 6 0 -3.551435 0.806562 0.067132 7 1 0 -3.095285 0.809889 -0.940379 8 6 0 -2.764111 0.804763 1.148482 9 1 0 -3.152812 0.799740 2.174351 10 1 0 -1.668592 0.808801 1.055936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097045 0.000000 3 H 1.099427 1.858461 0.000000 4 C 1.337609 2.144504 2.126773 0.000000 5 H 2.115148 3.115307 2.454252 1.105833 0.000000 6 C 2.488853 2.804644 3.481162 1.455729 2.161997 7 H 3.413129 3.876506 4.288921 2.162150 2.371012 8 C 3.026577 2.828118 4.123273 2.489127 3.413138 9 H 2.828528 2.245413 3.895070 2.805277 3.876917 10 H 4.123248 3.894735 5.217956 3.481288 4.288693 6 7 8 9 10 6 C 0.000000 7 H 1.105967 0.000000 8 C 1.337610 2.114957 0.000000 9 H 2.144603 3.115278 1.097051 0.000000 10 H 2.126696 2.453718 1.099429 1.858451 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513241 -0.510139 0.000634 2 1 0 -1.122429 -1.535210 0.002051 3 1 0 -2.608950 -0.419806 0.000036 4 6 0 -0.727968 0.572701 -0.000642 5 1 0 -1.185469 1.579456 -0.002206 6 6 0 0.727761 0.572591 0.000327 7 1 0 1.185539 1.579367 0.002117 8 6 0 1.513336 -0.510032 -0.000472 9 1 0 1.122977 -1.535277 -0.003969 10 1 0 2.609005 -0.419251 0.002889 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8505549 5.8243884 4.5526561 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9006724260 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\etz13\Desktop\TS\DA\cis_butadiene_orbitals_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000005 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.489069195530E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.002212197 -0.000028817 -0.004251037 2 1 -0.000280091 0.000012288 0.000017370 3 1 0.001074855 0.000007689 0.001090901 4 6 0.003949450 -0.000034730 0.002748483 5 1 0.000573492 0.000000347 0.000402947 6 6 -0.003845367 0.000006562 0.002656092 7 1 -0.000629285 0.000035886 0.000457514 8 6 -0.002263038 0.000043138 -0.004227833 9 1 0.000275299 0.000036992 0.000005857 10 1 -0.001067512 -0.000079355 0.001099704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251037 RMS 0.001797346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007529825 RMS 0.001846397 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= -5.00D-04 DEPred=-6.27D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 8.4853D-01 2.2296D-01 Trust test= 7.96D-01 RLast= 7.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02672 0.02681 Eigenvalues --- 0.02681 0.02682 0.11604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24304 Eigenvalues --- 0.31426 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43013 0.53930 0.65430 RFO step: Lambda=-2.15482960D-04 EMin= 2.36831845D-03 Quartic linear search produced a step of -0.16072. Iteration 1 RMS(Cart)= 0.01429703 RMS(Int)= 0.00007314 Iteration 2 RMS(Cart)= 0.00007178 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 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R2 2.07762 -0.00116 -0.00149 0.00050 -0.00099 2.07663 R3 2.52771 -0.00431 -0.00005 -0.00673 -0.00678 2.52094 R4 2.08972 -0.00060 -0.00398 0.00764 0.00366 2.09338 R5 2.75093 -0.00753 -0.00425 -0.01209 -0.01634 2.73459 R6 2.08997 -0.00068 -0.00393 0.00735 0.00342 2.09339 R7 2.52772 -0.00432 -0.00008 -0.00669 -0.00677 2.52095 R8 2.07313 -0.00009 -0.00122 0.00239 0.00118 2.07430 R9 2.07762 -0.00116 -0.00150 0.00053 -0.00097 2.07665 A1 2.01730 -0.00088 0.00399 -0.01355 -0.00955 2.00774 A2 2.14991 -0.00032 -0.00001 -0.00221 -0.00222 2.14770 A3 2.11598 0.00120 -0.00399 0.01576 0.01177 2.12775 A4 2.08762 0.00126 0.00132 0.00244 0.00376 2.09138 A5 2.19816 -0.00177 -0.00246 -0.00201 -0.00446 2.19369 A6 1.99741 0.00052 0.00114 -0.00043 0.00071 1.99811 A7 1.99747 0.00051 0.00119 -0.00059 0.00059 1.99807 A8 2.19859 -0.00183 -0.00221 -0.00277 -0.00499 2.19360 A9 2.08712 0.00132 0.00103 0.00337 0.00439 2.09152 A10 2.15008 -0.00034 -0.00001 -0.00230 -0.00230 2.14777 A11 2.11584 0.00121 -0.00400 0.01587 0.01187 2.12771 A12 2.01727 -0.00088 0.00401 -0.01357 -0.00956 2.00770 D1 3.14143 0.00001 0.00017 -0.00011 0.00005 3.14148 D2 -0.00059 0.00001 0.00006 0.00031 0.00038 -0.00022 D3 0.00013 -0.00001 0.00002 -0.00032 -0.00030 -0.00017 D4 3.14129 0.00000 -0.00009 0.00011 0.00002 3.14132 D5 -3.13846 -0.00001 -0.00028 -0.00100 -0.00128 -3.13973 D6 0.00288 0.00001 -0.00015 -0.00054 -0.00069 0.00219 D7 0.00273 -0.00001 -0.00038 -0.00059 -0.00097 0.00176 D8 -3.13912 0.00001 -0.00025 -0.00013 -0.00038 -3.13950 D9 0.00216 -0.00004 0.00121 -0.00375 -0.00254 -0.00038 D10 -3.13891 -0.00007 0.00091 -0.00411 -0.00320 3.14107 D11 -3.13970 -0.00002 0.00134 -0.00326 -0.00192 3.14157 D12 0.00242 -0.00006 0.00104 -0.00363 -0.00259 -0.00017 Item Value Threshold Converged? Maximum Force 0.007530 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.035996 0.001800 NO RMS Displacement 0.014317 0.001200 NO Predicted change in Energy=-1.278206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.779121 0.803774 1.150884 2 1 0 -5.379425 0.803712 2.173212 3 1 0 -6.875758 0.802658 1.080328 4 6 0 -5.002703 0.805157 0.066084 5 1 0 -5.463503 0.805038 -0.941294 6 6 0 -3.555623 0.807004 0.063632 7 1 0 -3.098287 0.809827 -0.945328 8 6 0 -2.775624 0.805231 1.145868 9 1 0 -3.171860 0.802458 2.169525 10 1 0 -1.679216 0.806327 1.071649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097684 0.000000 3 H 1.098905 1.852946 0.000000 4 C 1.334023 2.140539 2.130031 0.000000 5 H 2.115852 3.115641 2.466055 1.107767 0.000000 6 C 2.475091 2.788654 3.472317 1.447083 2.156359 7 H 3.403089 3.863796 4.286329 2.156334 2.365224 8 C 3.003502 2.799146 4.100659 2.475038 3.403078 9 H 2.799186 2.207568 3.860727 2.788630 3.863785 10 H 4.100671 3.860698 5.196550 3.472280 4.286346 6 7 8 9 10 6 C 0.000000 7 H 1.107774 0.000000 8 C 1.334030 2.115947 0.000000 9 H 2.140580 3.115731 1.097673 0.000000 10 H 2.130024 2.466165 1.098917 1.852925 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501763 -0.509470 0.000275 2 1 0 -1.103781 -1.532466 0.001408 3 1 0 -2.598280 -0.437075 -0.000207 4 6 0 -0.723525 0.574027 -0.000411 5 1 0 -1.182635 1.582176 -0.001662 6 6 0 0.723558 0.574054 0.000465 7 1 0 1.182587 1.582247 0.001541 8 6 0 1.501739 -0.509491 -0.000283 9 1 0 1.103785 -1.532485 -0.001329 10 1 0 2.598270 -0.437111 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8042724 5.9058276 4.6000008 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 70.0247128604 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\etz13\Desktop\TS\DA\cis_butadiene_orbitals_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488156462554E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001650894 -0.000001648 0.001085789 2 1 -0.000231478 0.000004913 0.000086189 3 1 0.000798164 -0.000006363 0.000159484 4 6 -0.001889729 0.000017182 -0.002732188 5 1 0.000523473 0.000003346 0.001400865 6 6 0.001866377 -0.000019629 -0.002721467 7 1 -0.000512502 -0.000001212 0.001415298 8 6 0.001676066 -0.000004306 0.001055391 9 1 0.000223657 -0.000003377 0.000087678 10 1 -0.000803134 0.000011093 0.000162961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732188 RMS 0.001091009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450437 RMS 0.000742888 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= -9.13D-05 DEPred=-1.28D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3446D-02 Trust test= 7.14D-01 RLast= 3.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02674 0.02681 Eigenvalues --- 0.02681 0.02682 0.10986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16480 0.21998 0.23262 Eigenvalues --- 0.36283 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39670 0.42717 0.53930 0.75792 RFO step: Lambda=-1.63817036D-05 EMin= 2.36828071D-03 Quartic linear search produced a step of -0.22236. Iteration 1 RMS(Cart)= 0.00212450 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00027 0.00000 -0.00027 2.07406 R2 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 R3 2.52094 0.00171 0.00151 0.00046 0.00197 2.52291 R4 2.09338 -0.00149 -0.00081 -0.00305 -0.00387 2.08951 R5 2.73459 0.00245 0.00363 0.00039 0.00403 2.73862 R6 2.09339 -0.00150 -0.00076 -0.00312 -0.00388 2.08951 R7 2.52095 0.00170 0.00150 0.00044 0.00194 2.52290 R8 2.07430 0.00000 -0.00026 0.00001 -0.00026 2.07404 R9 2.07665 -0.00081 0.00021 -0.00226 -0.00205 2.07461 A1 2.00774 -0.00025 0.00212 -0.00279 -0.00067 2.00707 A2 2.14770 0.00027 0.00049 0.00074 0.00123 2.14893 A3 2.12775 -0.00002 -0.00262 0.00205 -0.00056 2.12719 A4 2.09138 -0.00026 -0.00084 0.00044 -0.00040 2.09098 A5 2.19369 0.00030 0.00099 -0.00078 0.00021 2.19390 A6 1.99811 -0.00004 -0.00016 0.00035 0.00019 1.99830 A7 1.99807 -0.00003 -0.00013 0.00035 0.00022 1.99829 A8 2.19360 0.00031 0.00111 -0.00082 0.00029 2.19389 A9 2.09152 -0.00028 -0.00098 0.00046 -0.00051 2.09100 A10 2.14777 0.00026 0.00051 0.00067 0.00118 2.14896 A11 2.12771 -0.00002 -0.00264 0.00210 -0.00054 2.12717 A12 2.00770 -0.00024 0.00213 -0.00277 -0.00064 2.00706 D1 3.14148 0.00000 -0.00001 0.00015 0.00013 -3.14157 D2 -0.00022 0.00001 -0.00008 0.00030 0.00022 0.00000 D3 -0.00017 0.00001 0.00007 0.00004 0.00010 -0.00007 D4 3.14132 0.00001 -0.00001 0.00019 0.00019 3.14150 D5 -3.13973 0.00000 0.00028 -0.00009 0.00019 -3.13954 D6 0.00219 0.00000 0.00015 -0.00027 -0.00011 0.00208 D7 0.00176 0.00001 0.00022 0.00006 0.00027 0.00203 D8 -3.13950 0.00000 0.00008 -0.00012 -0.00003 -3.13954 D9 -0.00038 0.00001 0.00056 -0.00033 0.00023 -0.00015 D10 3.14107 0.00002 0.00071 -0.00042 0.00029 3.14136 D11 3.14157 0.00000 0.00043 -0.00052 -0.00009 3.14148 D12 -0.00017 0.00001 0.00058 -0.00060 -0.00003 -0.00020 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.006576 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-1.648381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.781059 0.803804 1.150834 2 1 0 -5.382904 0.803886 2.173611 3 1 0 -6.876566 0.802598 1.079480 4 6 0 -5.003787 0.805159 0.065364 5 1 0 -5.463906 0.805017 -0.940077 6 6 0 -3.554577 0.806902 0.062936 7 1 0 -3.097846 0.809904 -0.944043 8 6 0 -2.773682 0.805167 1.145794 9 1 0 -3.168380 0.802301 2.169900 10 1 0 -1.678415 0.806449 1.070761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097543 0.000000 3 H 1.097829 1.851526 0.000000 4 C 1.335065 2.142064 2.129727 0.000000 5 H 2.114827 3.114741 2.464594 1.105721 0.000000 6 C 2.478054 2.792444 3.474046 1.449214 2.156751 7 H 3.404141 3.865397 4.286423 2.156742 2.366068 8 C 3.007381 2.804363 4.103421 2.478044 3.404139 9 H 2.804387 2.214528 3.865185 2.792454 3.865411 10 H 4.103426 3.865168 5.198160 3.474036 4.286422 6 7 8 9 10 6 C 0.000000 7 H 1.105720 0.000000 8 C 1.335059 2.114834 0.000000 9 H 2.142071 3.114751 1.097537 0.000000 10 H 2.129717 2.464596 1.097835 1.851518 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503694 -0.509674 0.000291 2 1 0 -1.107255 -1.533116 0.001565 3 1 0 -2.599081 -0.436485 -0.000307 4 6 0 -0.724604 0.574492 -0.000395 5 1 0 -1.183036 1.580701 -0.001664 6 6 0 0.724610 0.574491 0.000406 7 1 0 1.183029 1.580706 0.001686 8 6 0 1.503687 -0.509676 -0.000300 9 1 0 1.107271 -1.533122 -0.001459 10 1 0 2.599079 -0.436479 0.000167 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953678 5.8918580 4.5910875 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 70.0047776827 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\etz13\Desktop\TS\DA\cis_butadiene_orbitals_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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(RAM1) = 0.487977229947E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 -0.000000270 0.000004377 -0.000089244 2 1 -0.000027644 0.000000496 0.000064129 3 1 0.000071588 -0.000002830 0.000066667 4 6 -0.000292301 -0.000001103 -0.000292816 5 1 0.000098318 0.000002280 0.000251240 6 6 0.000281580 0.000004658 -0.000297821 7 1 -0.000095580 -0.000006118 0.000251853 8 6 0.000013106 -0.000003576 -0.000087937 9 1 0.000024888 -0.000003957 0.000066340 10 1 -0.000073685 0.000005773 0.000067589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297821 RMS 0.000132917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269367 RMS 0.000087635 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= -1.79D-05 DEPred=-1.65D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 8.4853D-01 2.4685D-02 Trust test= 1.09D+00 RLast= 8.23D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02674 0.02681 Eigenvalues --- 0.02681 0.02682 0.10752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16642 0.21997 0.23249 Eigenvalues --- 0.35287 0.36804 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43487 0.53931 0.77048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99915020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10259 -0.10259 Iteration 1 RMS(Cart)= 0.00093547 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R2 2.07460 -0.00008 -0.00021 -0.00007 -0.00027 2.07432 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00046 -0.00085 2.08866 R5 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R6 2.08951 -0.00027 -0.00040 -0.00046 -0.00085 2.08865 R7 2.52290 0.00002 0.00020 -0.00019 0.00001 2.52291 R8 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R9 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 2.00707 -0.00008 -0.00007 -0.00062 -0.00069 2.00638 A2 2.14893 0.00002 0.00013 0.00008 0.00021 2.14913 A3 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12767 A4 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09124 A5 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A6 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A7 1.99829 0.00008 0.00002 0.00040 0.00043 1.99871 A8 2.19389 -0.00013 0.00003 -0.00070 -0.00067 2.19323 A9 2.09100 0.00005 -0.00005 0.00029 0.00024 2.09125 A10 2.14896 0.00002 0.00012 0.00006 0.00018 2.14914 A11 2.12717 0.00005 -0.00006 0.00056 0.00050 2.12767 A12 2.00706 -0.00008 -0.00007 -0.00062 -0.00068 2.00638 D1 -3.14157 0.00000 0.00001 0.00005 0.00006 -3.14151 D2 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 D3 -0.00007 0.00000 0.00001 0.00013 0.00014 0.00007 D4 3.14150 0.00000 0.00002 0.00006 0.00008 3.14158 D5 -3.13954 0.00000 0.00002 0.00011 0.00013 -3.13942 D6 0.00208 0.00000 -0.00001 0.00021 0.00020 0.00228 D7 0.00203 0.00000 0.00003 0.00004 0.00006 0.00209 D8 -3.13954 0.00000 0.00000 0.00014 0.00014 -3.13940 D9 -0.00015 0.00000 0.00002 0.00003 0.00005 -0.00009 D10 3.14136 0.00000 0.00003 0.00009 0.00012 3.14148 D11 3.14148 0.00000 -0.00001 0.00014 0.00013 -3.14158 D12 -0.00020 0.00001 0.00000 0.00021 0.00020 0.00000 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-5.129957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.780462 0.803866 1.150686 2 1 0 -5.381799 0.804065 2.173359 3 1 0 -6.875906 0.802545 1.080611 4 6 0 -5.003922 0.805135 0.064696 5 1 0 -5.464275 0.804935 -0.940141 6 6 0 -3.554449 0.806927 0.062265 7 1 0 -3.097480 0.809966 -0.944109 8 6 0 -2.774270 0.805113 1.145645 9 1 0 -3.169494 0.802085 2.169648 10 1 0 -1.679065 0.806551 1.071900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000394 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 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 70.0077704844 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\etz13\Desktop\TS\DA\cis_butadiene_orbitals_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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(RAM1) = 0.487971815050E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038403 -0.000002241 0.000011984 2 1 -0.000009253 0.000000948 0.000007382 3 1 -0.000025581 0.000000784 0.000006268 4 6 -0.000007851 0.000003065 -0.000025734 5 1 0.000006164 -0.000000554 0.000000228 6 6 0.000008428 -0.000002215 -0.000021369 7 1 -0.000004912 -0.000000683 -0.000000002 8 6 -0.000038419 0.000002161 0.000008201 9 1 0.000008566 -0.000002519 0.000007148 10 1 0.000024453 0.000001253 0.000005894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038419 RMS 0.000014260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025127 RMS 0.000010748 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= -5.41D-07 DEPred=-5.13D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01518 0.02672 0.02681 Eigenvalues --- 0.02681 0.02683 0.10329 0.15920 0.16000 Eigenvalues --- 0.16000 0.16004 0.16414 0.21990 0.22234 Eigenvalues --- 0.35736 0.37127 0.37230 0.37230 0.37231 Eigenvalues --- 0.39405 0.43937 0.53937 0.76106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.73566790D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08171 -0.08908 0.00737 Iteration 1 RMS(Cart)= 0.00018234 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R2 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 R3 2.52290 0.00002 -0.00002 0.00006 0.00004 2.52294 R4 2.08866 0.00000 -0.00004 0.00002 -0.00003 2.08863 R5 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R6 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R7 2.52291 0.00001 -0.00001 0.00004 0.00003 2.52294 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 A1 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 A2 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A3 2.12767 0.00000 0.00004 0.00000 0.00005 2.12772 A4 2.09124 0.00002 0.00002 0.00007 0.00009 2.09133 A5 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A6 1.99872 0.00000 0.00003 -0.00002 0.00002 1.99873 A7 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A8 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A9 2.09125 0.00002 0.00002 0.00006 0.00009 2.09133 A10 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A11 2.12767 0.00000 0.00005 0.00000 0.00005 2.12772 A12 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 D1 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D2 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D3 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D4 3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14156 D5 -3.13942 0.00000 0.00001 0.00021 0.00022 -3.13920 D6 0.00228 0.00000 0.00002 0.00016 0.00018 0.00246 D7 0.00209 0.00000 0.00000 0.00023 0.00023 0.00232 D8 -3.13940 0.00000 0.00001 0.00018 0.00019 -3.13921 D9 -0.00009 0.00000 0.00000 0.00010 0.00011 0.00002 D10 3.14148 0.00000 0.00001 0.00006 0.00006 3.14155 D11 -3.14158 0.00000 0.00001 0.00005 0.00006 -3.14151 D12 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-8.726145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9066 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6629 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5178 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6626 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9066 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9569 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9952 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0042 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9992 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.8753 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.1306 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.1199 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.8742 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0052 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.9938 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.999 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.780462 0.803866 1.150686 2 1 0 -5.381799 0.804065 2.173359 3 1 0 -6.875906 0.802545 1.080611 4 6 0 -5.003922 0.805135 0.064696 5 1 0 -5.464275 0.804935 -0.940141 6 6 0 -3.554449 0.806927 0.062265 7 1 0 -3.097480 0.809966 -0.944109 8 6 0 -2.774270 0.805113 1.145645 9 1 0 -3.169494 0.802085 2.169648 10 1 0 -1.679065 0.806551 1.071900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000394 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 ********************************************************************** 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 -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14490 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 1 1 C 1S 0.37552 -0.49917 0.40401 -0.25537 -0.04108 2 1PX 0.10072 -0.03107 -0.08019 0.13373 0.33815 3 1PY 0.09880 -0.10076 -0.10860 0.30356 -0.14862 4 1PZ -0.00006 0.00008 0.00004 -0.00032 0.00026 5 2 H 1S 0.12719 -0.15160 0.21855 -0.25331 0.16118 6 3 H 1S 0.10645 -0.18499 0.20783 -0.19429 -0.25381 7 4 C 1S 0.52499 -0.33943 -0.30537 0.33781 0.00034 8 1PX 0.05892 0.20127 -0.23540 -0.16407 0.30865 9 1PY -0.08935 0.10736 -0.21665 0.11879 -0.31312 10 1PZ 0.00011 -0.00005 0.00001 -0.00035 0.00033 11 5 H 1S 0.15653 -0.12352 -0.17887 0.26018 -0.27961 12 6 C 1S 0.52499 0.33944 -0.30537 -0.33781 0.00033 13 1PX -0.05892 0.20127 0.23540 -0.16407 -0.30864 14 1PY -0.08935 -0.10736 -0.21665 -0.11879 -0.31312 15 1PZ -0.00011 -0.00005 -0.00001 -0.00035 -0.00031 16 7 H 1S 0.15653 0.12353 -0.17887 -0.26018 -0.27961 17 8 C 1S 0.37551 0.49917 0.40401 0.25536 -0.04108 18 1PX -0.10072 -0.03107 0.08019 0.13373 -0.33814 19 1PY 0.09880 0.10076 -0.10860 -0.30356 -0.14862 20 1PZ 0.00006 0.00008 -0.00004 -0.00033 -0.00024 21 9 H 1S 0.12719 0.15160 0.21855 0.25331 0.16118 22 10 H 1S 0.10645 0.18499 0.20783 0.19429 -0.25381 6 7 8 9 10 O O O O O Eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 1 1 C 1S -0.02660 0.03123 -0.03496 -0.00049 0.00186 2 1PX 0.14139 0.47215 0.08938 0.00022 -0.30983 3 1PY 0.42606 -0.03953 -0.38041 -0.00308 0.11764 4 1PZ -0.00047 0.00078 -0.00337 0.42311 -0.00007 5 2 H 1S -0.29022 0.16169 0.31744 0.00288 -0.23622 6 3 H 1S -0.10515 -0.36237 -0.12762 -0.00098 0.30674 7 4 C 1S 0.01823 0.03864 0.07875 0.00071 0.03874 8 1PX -0.30508 0.02129 0.01434 -0.00050 0.38803 9 1PY -0.31058 -0.28352 0.33681 0.00417 -0.14889 10 1PZ -0.00001 0.00108 -0.00573 0.56651 0.00067 11 5 H 1S -0.11235 -0.18640 0.33033 0.00359 -0.25700 12 6 C 1S 0.01823 -0.03865 -0.07875 -0.00075 0.03874 13 1PX 0.30508 0.02129 0.01432 0.00002 -0.38803 14 1PY -0.31059 0.28352 -0.33681 -0.00398 -0.14888 15 1PZ 0.00000 0.00107 -0.00575 0.56651 0.00008 16 7 H 1S -0.11235 0.18641 -0.33034 -0.00326 -0.25698 17 8 C 1S -0.02660 -0.03123 0.03496 0.00049 0.00186 18 1PX -0.14139 0.47215 0.08940 -0.00016 0.30983 19 1PY 0.42606 0.03953 0.38042 0.00295 0.11762 20 1PZ 0.00047 0.00074 -0.00341 0.42310 0.00060 21 9 H 1S -0.29022 -0.16169 -0.31745 -0.00257 -0.23621 22 10 H 1S -0.10514 0.36237 0.12764 0.00058 0.30674 11 12 13 14 15 O V V V V Eigenvalues -- -0.34382 0.01708 0.08501 0.14490 0.14521 1 1 C 1S -0.00008 0.00007 0.00015 -0.10038 0.03316 2 1PX 0.00023 -0.00028 0.00032 0.26556 0.15716 3 1PY -0.00072 0.00075 -0.00029 -0.17423 -0.23718 4 1PZ -0.56345 0.56654 -0.42723 0.00041 0.00016 5 2 H 1S 0.00004 0.00000 0.00003 -0.18130 -0.29922 6 3 H 1S 0.00005 -0.00004 -0.00010 0.36967 0.14338 7 4 C 1S 0.00002 0.00000 0.00002 0.21645 -0.15605 8 1PX 0.00021 0.00024 -0.00029 0.38887 0.09667 9 1PY -0.00032 -0.00042 0.00083 -0.11820 -0.28789 10 1PZ -0.42722 -0.42312 0.56345 0.00027 0.00072 11 5 H 1S 0.00021 -0.00020 -0.00039 0.08596 0.43746 12 6 C 1S 0.00002 0.00001 0.00001 -0.21640 -0.15612 13 1PX -0.00020 0.00023 0.00031 0.38891 -0.09653 14 1PY -0.00032 0.00042 0.00083 0.11830 -0.28785 15 1PZ 0.42723 -0.42312 -0.56345 0.00030 -0.00073 16 7 H 1S 0.00019 0.00019 -0.00039 -0.08610 0.43743 17 8 C 1S -0.00008 -0.00007 0.00016 0.10037 0.03319 18 1PX -0.00018 -0.00024 -0.00029 0.26562 -0.15708 19 1PY -0.00069 -0.00073 -0.00026 0.17431 -0.23712 20 1PZ 0.56345 0.56654 0.42722 0.00036 -0.00013 21 9 H 1S 0.00002 0.00000 0.00004 0.18140 -0.29916 22 10 H 1S 0.00006 0.00003 -0.00012 -0.36972 0.14326 16 17 18 19 20 V V V V V Eigenvalues -- 0.15733 0.16932 0.18711 0.18932 0.20812 1 1 C 1S -0.27587 -0.39780 -0.19875 0.10216 0.15355 2 1PX -0.08622 0.15135 0.18113 0.42450 0.15910 3 1PY 0.05368 0.09472 0.30827 -0.08997 0.43321 4 1PZ -0.00016 -0.00008 -0.00023 0.00044 -0.00034 5 2 H 1S 0.31624 0.31168 0.33833 -0.24852 0.14707 6 3 H 1S 0.14149 0.42788 0.26464 0.26888 0.00163 7 4 C 1S 0.34127 0.04782 -0.27210 0.00048 -0.32040 8 1PX -0.03883 -0.08162 -0.06562 -0.03537 0.29147 9 1PY 0.12465 -0.13659 -0.10885 0.32560 0.14444 10 1PZ -0.00009 0.00026 0.00002 -0.00058 -0.00010 11 5 H 1S -0.40004 0.04533 0.24078 -0.24481 0.18250 12 6 C 1S -0.34128 0.04781 0.27210 0.00050 -0.32039 13 1PX -0.03883 0.08163 -0.06562 0.03537 -0.29151 14 1PY -0.12464 -0.13659 0.10882 0.32561 0.14444 15 1PZ -0.00009 -0.00026 0.00002 0.00058 0.00011 16 7 H 1S 0.40004 0.04533 -0.24076 -0.24483 0.18250 17 8 C 1S 0.27588 -0.39779 0.19874 0.10218 0.15356 18 1PX -0.08623 -0.15135 0.18117 -0.42449 -0.15908 19 1PY -0.05369 0.09472 -0.30826 -0.09000 0.43324 20 1PZ -0.00016 0.00009 -0.00023 -0.00041 0.00034 21 9 H 1S -0.31625 0.31167 -0.33831 -0.24855 0.14709 22 10 H 1S -0.14150 0.42787 -0.26466 0.26886 0.00162 21 22 V V Eigenvalues -- 0.21075 0.21980 1 1 C 1S 0.04886 0.23528 2 1PX -0.27534 0.25225 3 1PY 0.22901 0.26588 4 1PZ -0.00041 -0.00022 5 2 H 1S 0.19381 -0.03187 6 3 H 1S -0.23078 0.02089 7 4 C 1S 0.11750 -0.10869 8 1PX 0.47872 0.21378 9 1PY -0.12211 0.47355 10 1PZ 0.00039 -0.00022 11 5 H 1S 0.14372 -0.16466 12 6 C 1S -0.11753 0.10868 13 1PX 0.47870 0.21378 14 1PY 0.12212 -0.47354 15 1PZ 0.00038 -0.00023 16 7 H 1S -0.14370 0.16467 17 8 C 1S -0.04885 -0.23527 18 1PX -0.27535 0.25224 19 1PY -0.22898 -0.26588 20 1PZ -0.00039 -0.00023 21 9 H 1S -0.19380 0.03187 22 10 H 1S 0.23078 -0.02089 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX -0.03965 0.99334 3 1PY -0.05388 -0.03349 0.97519 4 1PZ 0.00003 0.00003 -0.00002 0.99302 5 2 H 1S 0.54206 0.31498 -0.75068 0.00104 0.88802 6 3 H 1S 0.54566 -0.80882 0.07898 -0.00056 -0.09147 7 4 C 1S 0.30994 0.29812 0.40513 -0.00028 -0.03443 8 1PX -0.27045 -0.10208 -0.35040 -0.00021 0.04343 9 1PY -0.40959 -0.37299 -0.36059 0.00126 0.06169 10 1PZ 0.00028 -0.00022 0.00127 0.96087 -0.00004 11 5 H 1S -0.04328 -0.04111 -0.05706 0.00006 0.11322 12 6 C 1S -0.01656 -0.02591 -0.01591 -0.00002 -0.02298 13 1PX 0.03683 0.03464 0.04489 -0.00005 0.03273 14 1PY 0.00865 -0.00817 0.00617 -0.00008 0.00281 15 1PZ 0.00001 0.00005 0.00008 -0.00201 0.00000 16 7 H 1S 0.04533 0.03830 0.05046 -0.00030 0.00301 17 8 C 1S -0.01988 -0.01157 0.00674 0.00011 0.00481 18 1PX 0.01157 0.00574 -0.00229 0.00004 -0.01277 19 1PY 0.00674 0.00229 -0.01916 0.00046 0.00444 20 1PZ -0.00011 0.00006 -0.00047 -0.27690 0.00006 21 9 H 1S 0.00481 0.01277 0.00444 -0.00006 0.03175 22 10 H 1S 0.00527 0.00214 -0.01117 -0.00004 -0.00409 6 7 8 9 10 6 3 H 1S 0.88732 7 4 C 1S -0.04919 1.21546 8 1PX 0.03044 -0.01880 0.93175 9 1PY 0.05746 0.05395 -0.02603 0.98214 10 1PZ -0.00004 -0.00008 -0.00003 0.00001 1.00698 11 5 H 1S -0.03776 0.54667 -0.33440 0.73448 -0.00096 12 6 C 1S 0.05840 0.26734 0.46836 -0.02308 0.00032 13 1PX -0.09003 -0.46836 -0.65940 0.02967 -0.00056 14 1PY -0.00977 -0.02308 -0.02967 0.10423 -0.00008 15 1PZ -0.00004 -0.00031 -0.00055 0.00008 0.27690 16 7 H 1S -0.02849 -0.04786 -0.06726 0.00741 0.00001 17 8 C 1S 0.00527 -0.01656 -0.03683 0.00865 -0.00001 18 1PX -0.00214 0.02591 0.03464 0.00817 0.00005 19 1PY -0.01117 -0.01591 -0.04489 0.00617 -0.00008 20 1PZ 0.00004 0.00002 -0.00006 0.00008 -0.00201 21 9 H 1S -0.00409 -0.02298 -0.03273 0.00281 0.00000 22 10 H 1S 0.00903 0.05840 0.09003 -0.00977 0.00005 11 12 13 14 15 11 5 H 1S 0.88035 12 6 C 1S -0.04786 1.21546 13 1PX 0.06726 0.01880 0.93175 14 1PY 0.00741 0.05395 0.02603 0.98214 15 1PZ -0.00001 0.00008 -0.00003 -0.00001 1.00698 16 7 H 1S -0.02697 0.54667 0.33440 0.73448 0.00094 17 8 C 1S 0.04533 0.30994 0.27045 -0.40959 -0.00028 18 1PX -0.03830 -0.29812 -0.10209 0.37299 -0.00017 19 1PY 0.05046 0.40513 0.35040 -0.36059 -0.00125 20 1PZ 0.00031 0.00029 -0.00019 -0.00126 0.96087 21 9 H 1S 0.00301 -0.03443 -0.04343 0.06169 0.00004 22 10 H 1S -0.02849 -0.04920 -0.03044 0.05746 0.00004 16 17 18 19 20 16 7 H 1S 0.88035 17 8 C 1S -0.04328 1.24643 18 1PX 0.04111 0.03965 0.99334 19 1PY -0.05706 -0.05388 0.03349 0.97519 20 1PZ -0.00006 -0.00003 0.00003 0.00002 0.99302 21 9 H 1S 0.11322 0.54206 -0.31498 -0.75068 -0.00100 22 10 H 1S -0.03776 0.54566 0.80883 0.07898 0.00051 21 22 21 9 H 1S 0.88802 22 10 H 1S -0.09147 0.88732 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.99334 3 1PY 0.00000 0.00000 0.97519 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88802 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.88732 7 4 C 1S 0.00000 1.21546 8 1PX 0.00000 0.00000 0.93175 9 1PY 0.00000 0.00000 0.00000 0.98214 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.88035 12 6 C 1S 0.00000 1.21546 13 1PX 0.00000 0.00000 0.93175 14 1PY 0.00000 0.00000 0.00000 0.98214 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.88035 17 8 C 1S 0.00000 1.24643 18 1PX 0.00000 0.00000 0.99334 19 1PY 0.00000 0.00000 0.00000 0.97519 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99302 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 0.88802 22 10 H 1S 0.00000 0.88732 Gross orbital populations: 1 1 1 C 1S 1.24643 2 1PX 0.99334 3 1PY 0.97519 4 1PZ 0.99302 5 2 H 1S 0.88802 6 3 H 1S 0.88732 7 4 C 1S 1.21546 8 1PX 0.93175 9 1PY 0.98214 10 1PZ 1.00698 11 5 H 1S 0.88035 12 6 C 1S 1.21546 13 1PX 0.93175 14 1PY 0.98214 15 1PZ 1.00698 16 7 H 1S 0.88035 17 8 C 1S 1.24643 18 1PX 0.99334 19 1PY 0.97519 20 1PZ 0.99302 21 9 H 1S 0.88802 22 10 H 1S 0.88732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111979 10 H 0.112676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000777048443D+01 E-N=-1.117220025953D+02 KE=-1.339907607008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.327339 -1.188692 2 O -1.125320 -0.999212 3 O -0.888337 -0.812388 4 O -0.701045 -0.652026 5 O -0.619676 -0.565048 6 O -0.551377 -0.461784 7 O -0.513936 -0.470602 8 O -0.448317 -0.427463 9 O -0.441707 -0.389809 10 O -0.437565 -0.417724 11 O -0.343816 -0.314790 12 V 0.017075 -0.222751 13 V 0.085014 -0.177427 14 V 0.144895 -0.199059 15 V 0.145208 -0.242014 16 V 0.157335 -0.254329 17 V 0.169315 -0.236456 18 V 0.187110 -0.203056 19 V 0.189320 -0.173207 20 V 0.208120 -0.116792 21 V 0.210748 -0.128913 22 V 0.219799 -0.091772 Total kinetic energy from orbitals=-1.339907607008D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RAM1|ZDO|C4H6|ETZ13|24-Jan-2016|0| |# opt am1 geom=connectivity pop=full gfprint||Title Card Required||0, 1|C,-5.7804618315,0.8038660109,1.1506857343|H,-5.3817987889,0.80406458 99,2.1733594367|H,-6.8759055552,0.8025446974,1.0806106604|C,-5.0039219 476,0.8051345664,0.0646964236|H,-5.4642746658,0.8049348401,-0.94014067 95|C,-3.5544491088,0.8069274331,0.0622647932|H,-3.0974797553,0.8099660 467,-0.9441090686|C,-2.7742697401,0.8051126489,1.1456451065|H,-3.16949 4142,0.8020845282,2.169647608|H,-1.6790653848,0.8065512484,1.071899555 4||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=8.152e-009|RMS F=1.426e-005|Dipole=0.0000282,-0.0000286,0.0162978|PG=C01 [X(C4H6)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 24 15:41:52 2016.