Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 952. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\butadiene opt AM1.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine 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=1,75=-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=700000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.95046 3.82204 -1.17498 H -1.4173 3.82204 -2.10268 H -3.02046 3.82204 -1.17498 C -1.27519 3.82204 0. H -1.80835 3.82204 0.9277 C 0.26481 3.82204 0. H 0.79797 3.82204 0.9277 C 0.94705 3.82204 -1.17094 H 0.41941 3.82204 -2.1018 H 2.01703 3.82204 -1.16459 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) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -1.950464 3.822036 -1.174977 2 1 0 -1.417301 3.822036 -2.102682 3 1 0 -3.020464 3.822036 -1.174977 4 6 0 -1.275190 3.822036 0.000000 5 1 0 -1.808354 3.822036 0.927705 6 6 0 0.264810 3.822036 0.000000 7 1 0 0.797974 3.822036 0.927705 8 6 0 0.947053 3.822036 -1.170944 9 1 0 0.419411 3.822036 -2.101801 10 1 0 2.017034 3.822036 -1.164587 --------------------------------------------------------------------- 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 2.606328 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 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 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247705 4.6392012 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.922040533573 -2.776425806910 0.000000000000 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 1.073531218653 -3.102317732602 0.000000000000 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 -2.198954606653 -4.344227645506 0.000000000000 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 -1.837801563125 -0.384798372616 0.000000000000 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 -3.833373315351 -0.058906446923 0.000000000000 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 0.000000000000 1.871664086672 0.000000000000 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 -0.723040358523 3.759976774089 0.000000000000 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 2.529883277910 1.473932284413 0.000000000000 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 3.264130107287 -0.410051202787 0.000000000000 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 3.797459867312 3.049293104373 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0901296527 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632938530836E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.45731 -0.44313 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17278 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 0.38105 -0.26895 0.05122 2 1PX -0.02091 0.07230 0.06381 -0.15630 -0.34128 3 1PY 0.13414 -0.07787 -0.14358 0.25557 -0.19019 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15005 -0.14750 0.22957 -0.23013 -0.19754 6 3 H 1S 0.11899 -0.19231 0.20288 -0.19387 0.27014 7 4 C 1S 0.50216 -0.34726 -0.34111 0.34858 -0.00486 8 1PX 0.10773 0.02908 0.04423 -0.20748 -0.39879 9 1PY -0.02843 0.21356 -0.28271 -0.03660 -0.10993 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00490 13 1PX 0.04965 0.20373 0.28555 0.00667 0.02601 14 1PY -0.09918 0.07319 0.01452 -0.20908 0.41347 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.15303 0.13566 -0.19684 -0.28413 0.24867 17 8 C 1S 0.39599 0.49473 0.37993 0.26993 0.05023 18 1PX -0.13547 -0.09118 0.15329 0.28352 0.11363 19 1PY -0.00730 0.05445 -0.03295 -0.09918 0.37347 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.14973 0.14798 0.22919 0.23068 -0.19823 22 10 H 1S 0.11891 0.19263 0.20207 0.19493 0.26908 6 7 8 9 10 O O O O O Eigenvalues -- -0.54541 -0.51580 -0.45731 -0.44313 -0.42842 1 1 C 1S -0.01186 0.03662 -0.01149 -0.00649 0.00000 2 1PX -0.26892 0.26448 0.40375 0.22256 0.00000 3 1PY 0.34718 0.38685 -0.13449 0.21205 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43693 5 2 H 1S -0.28167 0.14395 0.33520 0.20237 0.00000 6 3 H 1S -0.09067 -0.35547 -0.13766 -0.29426 0.00000 7 4 C 1S 0.00664 0.04697 0.05990 -0.04763 0.00000 8 1PX 0.15143 0.25277 -0.24238 -0.35715 0.00000 9 1PY -0.41261 -0.16361 0.20867 -0.28591 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55623 11 5 H 1S -0.16875 -0.19257 0.29439 0.24633 0.00000 12 6 C 1S 0.00630 -0.04743 -0.06112 -0.04717 0.00000 13 1PX 0.43332 -0.21424 0.26053 0.19905 0.00000 14 1PY -0.06309 0.21175 -0.18467 0.41424 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55601 16 7 H 1S -0.16754 0.19150 -0.28890 0.25523 0.00000 17 8 C 1S -0.01152 -0.03630 0.01155 -0.00774 0.00000 18 1PX -0.39349 0.32552 -0.22095 -0.15383 0.00000 19 1PY 0.19004 0.34084 0.36076 -0.26869 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43653 21 9 H 1S -0.28059 -0.14463 -0.33117 0.20922 0.00000 22 10 H 1S -0.08983 0.35776 0.13025 -0.29563 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.34550 0.01876 0.07540 0.13926 0.15428 1 1 C 1S 0.00000 0.00000 0.00000 0.13723 0.09932 2 1PX 0.00000 0.00000 0.00000 -0.19490 0.30134 3 1PY 0.00000 0.00000 0.00000 -0.04728 -0.02561 4 1PZ -0.55691 0.55643 0.43512 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.07554 -0.35243 6 3 H 1S 0.00000 0.00000 0.00000 -0.30614 0.07661 7 4 C 1S 0.00000 0.00000 0.00000 -0.36415 -0.15885 8 1PX 0.00000 0.00000 0.00000 -0.28602 0.27160 9 1PY 0.00000 0.00000 0.00000 -0.33723 -0.06820 10 1PZ -0.43531 -0.43691 -0.55698 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.11330 0.41279 12 6 C 1S 0.00000 0.00000 0.00000 0.36488 -0.15631 13 1PX 0.00000 0.00000 0.00000 -0.26834 0.12523 14 1PY 0.00000 0.00000 0.00000 -0.35012 -0.24803 15 1PZ 0.43550 -0.43655 0.55733 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.11058 0.40821 17 8 C 1S 0.00000 0.00000 0.00000 -0.13973 0.09679 18 1PX 0.00000 0.00000 0.00000 -0.00362 0.09080 19 1PY 0.00000 0.00000 0.00000 -0.20143 -0.28635 20 1PZ 0.55740 0.55581 -0.43569 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.07528 -0.34802 22 10 H 1S 0.00000 0.00000 0.00000 0.30791 0.07451 16 17 18 19 20 V V V V V Eigenvalues -- 0.16393 0.17278 0.18751 0.19449 0.20389 1 1 C 1S -0.19003 -0.38755 0.26039 0.14195 -0.12592 2 1PX -0.18151 0.04668 0.06437 0.21070 0.35281 3 1PY -0.13259 0.18248 -0.33289 0.39689 -0.26856 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.32751 0.25629 -0.32811 -0.19415 -0.19779 6 3 H 1S -0.04550 0.45085 -0.36588 0.25048 0.08561 7 4 C 1S 0.25795 0.00873 0.19192 -0.08173 0.31299 8 1PX -0.23352 0.11362 0.00224 -0.26933 -0.12869 9 1PY -0.05492 -0.14474 0.11748 0.24643 -0.27455 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.41882 0.11500 -0.15271 -0.18793 -0.26197 12 6 C 1S -0.25775 0.01007 -0.19238 -0.07993 0.31181 13 1PX -0.00139 0.16635 0.11387 -0.29589 0.22720 14 1PY -0.24368 -0.07921 0.02611 0.21417 0.17266 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.42380 0.11228 0.15265 -0.18951 -0.25917 17 8 C 1S 0.18686 -0.38805 -0.26103 0.14210 -0.12134 18 1PX -0.08951 -0.16601 -0.34101 -0.34236 0.32903 19 1PY -0.21065 -0.07974 -0.00796 -0.29342 -0.27120 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.33054 0.25914 0.32797 -0.19847 -0.18560 22 10 H 1S 0.05043 0.44712 0.36843 0.25224 0.07594 21 22 V V Eigenvalues -- 0.20887 0.21773 1 1 C 1S 0.13746 -0.19830 2 1PX -0.38477 -0.09782 3 1PY 0.11355 -0.33686 4 1PZ 0.00000 0.00000 5 2 H 1S 0.21617 0.15366 6 3 H 1S -0.19340 -0.10367 7 4 C 1S -0.03951 0.11732 8 1PX 0.16303 0.41435 9 1PY 0.42857 -0.24901 10 1PZ 0.00000 0.00000 11 5 H 1S 0.08242 0.24076 12 6 C 1S 0.05401 -0.11660 13 1PX 0.39861 -0.32592 14 1PY 0.25378 0.35339 15 1PZ 0.00000 0.00000 16 7 H 1S -0.09297 -0.23961 17 8 C 1S -0.14476 0.19658 18 1PX 0.20796 -0.30728 19 1PY -0.36188 -0.16730 20 1PZ 0.00000 0.00000 21 9 H 1S -0.22190 -0.15398 22 10 H 1S 0.19539 0.10473 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24594 2 1PX 0.02332 1.01090 3 1PY -0.06266 0.01842 0.95881 4 1PZ 0.00000 0.00000 0.00000 1.00211 5 2 H 1S 0.55010 0.79685 -0.13374 0.00000 0.88466 6 3 H 1S 0.55400 -0.51208 -0.62400 0.00000 -0.09455 7 4 C 1S 0.29577 -0.17195 0.47142 0.00000 -0.03135 8 1PX 0.18626 0.03998 0.27177 0.00000 -0.02246 9 1PY -0.44382 0.25907 -0.52707 0.00000 0.06845 10 1PZ 0.00000 0.00000 0.00000 0.97092 0.00000 11 5 H 1S -0.04340 0.02683 -0.07089 0.00000 0.10280 12 6 C 1S -0.01894 -0.00090 -0.03351 0.00000 -0.02308 13 1PX 0.02025 -0.00342 0.04257 0.00000 0.02199 14 1PY 0.03082 -0.01908 0.03905 0.00000 0.02856 15 1PZ 0.00000 0.00000 0.00000 0.00081 0.00000 16 7 H 1S 0.03692 -0.02110 0.05441 0.00000 0.00719 17 8 C 1S -0.02783 -0.02232 -0.00352 0.00000 0.00390 18 1PX -0.00113 -0.01721 0.00836 0.00000 -0.01376 19 1PY 0.02258 0.02986 -0.00906 0.00000 -0.01111 20 1PZ 0.00000 0.00000 0.00000 -0.23938 0.00000 21 9 H 1S 0.00376 0.00770 0.01569 0.00000 0.05775 22 10 H 1S 0.00987 0.01522 -0.00483 0.00000 -0.00312 6 7 8 9 10 6 3 H 1S 0.88597 7 4 C 1S -0.04619 1.23749 8 1PX -0.03287 -0.05220 0.97923 9 1PY 0.05314 0.02293 -0.02045 0.92415 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99777 11 5 H 1S -0.02663 0.56963 -0.77552 0.15393 0.00000 12 6 C 1S 0.05741 0.24610 0.28804 0.35082 0.00000 13 1PX -0.05435 -0.28415 -0.22126 -0.37604 0.00000 14 1PY -0.07345 -0.35266 -0.37728 -0.37809 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.23938 16 7 H 1S -0.02754 -0.04991 -0.05318 -0.06425 0.00000 17 8 C 1S 0.00987 -0.01884 -0.02628 -0.02620 0.00000 18 1PX 0.00779 0.03279 0.03316 0.05031 0.00000 19 1PY -0.01378 0.00792 -0.01113 0.00330 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00033 21 9 H 1S -0.00307 -0.02293 -0.02348 -0.02717 0.00000 22 10 H 1S 0.00607 0.05725 0.06088 0.06830 0.00000 11 12 13 14 15 11 5 H 1S 0.87221 12 6 C 1S -0.05004 1.23752 13 1PX 0.05185 -0.03332 0.93479 14 1PY 0.06515 0.04555 -0.02974 0.96918 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99761 16 7 H 1S -0.01249 0.56874 -0.30898 0.72863 0.00000 17 8 C 1S 0.03684 0.29581 0.47261 -0.09103 0.00000 18 1PX -0.05769 -0.49701 -0.61023 0.13505 0.00000 19 1PY 0.00934 0.06972 0.12040 0.12328 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97092 21 9 H 1S 0.00695 -0.03121 -0.07165 0.00804 0.00000 22 10 H 1S -0.02740 -0.04638 -0.05867 0.02129 0.00000 16 17 18 19 20 16 7 H 1S 0.87297 17 8 C 1S -0.04323 1.24590 18 1PX 0.07452 0.06616 0.95349 19 1PY -0.01113 -0.00960 0.00617 1.01609 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00251 21 9 H 1S 0.10285 0.54986 0.29710 -0.75161 0.00000 22 10 H 1S -0.02688 0.55427 0.50330 0.63081 0.00000 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 1.01090 3 1PY 0.00000 0.00000 0.95881 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 0.97923 9 1PY 0.00000 0.00000 0.00000 0.92415 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 0.93479 14 1PY 0.00000 0.00000 0.00000 0.96918 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 0.95349 19 1PY 0.00000 0.00000 0.00000 1.01609 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00251 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 1.01090 3 1PY 0.95881 4 1PZ 1.00211 5 2 H 1S 0.88466 6 3 H 1S 0.88597 7 4 C 1S 1.23749 8 1PX 0.97923 9 1PY 0.92415 10 1PZ 0.99777 11 5 H 1S 0.87221 12 6 C 1S 1.23752 13 1PX 0.93479 14 1PY 0.96918 15 1PZ 0.99761 16 7 H 1S 0.87297 17 8 C 1S 1.24590 18 1PX 0.95349 19 1PY 1.01609 20 1PZ 1.00251 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 4.217758 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 0.885972 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 4.139102 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 0.872967 0.000000 0.000000 0.000000 8 C 0.000000 4.217986 0.000000 0.000000 9 H 0.000000 0.000000 0.884907 0.000000 10 H 0.000000 0.000000 0.000000 0.885793 Mulliken charges: 1 1 C -0.217758 2 H 0.115345 3 H 0.114028 4 C -0.138646 5 H 0.127787 6 C -0.139102 7 H 0.127033 8 C -0.217986 9 H 0.115093 10 H 0.114207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011614 4 C -0.010859 6 C -0.012069 8 C 0.011313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0042 Y= 0.0012 Z= 0.0000 Tot= 0.0044 N-N= 7.009012965272D+01 E-N=-1.118820599637D+02 KE=-1.339261962825D+01 Symmetry A' KE=-1.199923423231D+01 Symmetry A" KE=-1.393385395936D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.313518 -1.180266 2 O -1.122564 -0.998899 3 O -0.878649 -0.811153 4 O -0.713573 -0.665218 5 O -0.625613 -0.571593 6 O -0.545414 -0.462637 7 O -0.515798 -0.466508 8 O -0.457314 -0.428388 9 O -0.443135 -0.414955 10 O -0.428417 -0.381083 11 O -0.345500 -0.315610 12 V 0.018758 -0.223004 13 V 0.075404 -0.184677 14 V 0.139263 -0.198508 15 V 0.154278 -0.236025 16 V 0.163927 -0.236002 17 V 0.172784 -0.230648 18 V 0.187508 -0.207910 19 V 0.194491 -0.149261 20 V 0.203891 -0.141565 21 V 0.208873 -0.120770 22 V 0.217729 -0.122401 Total kinetic energy from orbitals=-1.339261962825D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.023091753 0.000000000 0.045572220 2 1 0.000482022 0.000000000 -0.020546958 3 1 -0.019252780 0.000000000 -0.004728917 4 6 0.057752935 0.000000000 -0.040276120 5 1 -0.001744149 0.000000000 0.019559863 6 6 -0.056773764 0.000000000 -0.039473906 7 1 0.001587556 0.000000000 0.019926122 8 6 -0.024033734 0.000000000 0.045136233 9 1 -0.000365804 0.000000000 -0.020581754 10 1 0.019255964 0.000000000 -0.004586784 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752935 RMS 0.024069475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060329781 RMS 0.016237173 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=-2.80010771D-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)= 0.12210678 RMS(Int)= 0.00587651 Iteration 2 RMS(Cart)= 0.00814216 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00004114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.07D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01805 0.00000 0.04347 0.04347 2.06548 R2 2.02201 0.01925 0.00000 0.04636 0.04636 2.06836 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01783 0.00000 0.04292 0.04292 2.06493 R5 2.91018 -0.06033 0.00000 -0.18566 -0.18566 2.72452 R6 2.02201 0.01807 0.00000 0.04350 0.04350 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 2.06555 R9 2.02201 0.01923 0.00000 0.04630 0.04630 2.06830 A1 2.09241 -0.00981 0.00000 -0.05027 -0.05027 2.04214 A2 2.09836 0.01005 0.00000 0.05153 0.05153 2.14988 A3 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09116 A4 2.09836 -0.00332 0.00000 -0.00257 -0.00257 2.09579 A5 2.09241 0.02328 0.00000 0.09049 0.09049 2.18290 A6 2.09241 -0.01997 0.00000 -0.08792 -0.08792 2.00449 A7 2.09241 -0.01977 0.00000 -0.08757 -0.08757 2.00484 A8 2.09836 0.02225 0.00000 0.08649 0.08649 2.18484 A9 2.09241 -0.00248 0.00000 0.00108 0.00108 2.09350 A10 2.09836 0.01008 0.00000 0.05170 0.05170 2.15005 A11 2.09241 -0.00029 0.00000 -0.00148 -0.00148 2.09093 A12 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04220 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060330 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.319056 0.001800 NO RMS Displacement 0.126148 0.001200 NO Predicted change in Energy=-1.524226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992269 3.822036 -1.158892 2 1 0 -1.586138 3.822036 -2.173641 3 1 0 -3.082306 3.822036 -1.059818 4 6 0 -1.224987 3.822036 -0.063432 5 1 0 -1.685265 3.822036 0.927613 6 6 0 0.216765 3.822036 -0.061848 7 1 0 0.675340 3.822036 0.930322 8 6 0 0.988526 3.822036 -1.154056 9 1 0 0.586756 3.822036 -2.170582 10 1 0 2.078089 3.822036 -1.050225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093004 0.000000 3 H 1.094530 1.865240 0.000000 4 C 1.337443 2.140890 2.107705 0.000000 5 H 2.108970 3.102837 2.429322 1.092715 0.000000 6 C 2.466442 2.776711 3.446710 1.441753 2.144003 7 H 3.388355 3.840425 4.252124 2.144479 2.360607 8 C 2.980799 2.769195 4.071922 2.467611 3.388584 9 H 2.770359 2.172896 3.833512 2.778938 3.841991 10 H 4.071808 3.832573 5.160404 3.447328 4.251432 6 7 8 9 10 6 C 0.000000 7 H 1.093020 0.000000 8 C 1.337361 2.107776 0.000000 9 H 2.140947 3.102169 1.093043 0.000000 10 H 2.107467 2.426988 1.094499 1.865281 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530092 -1.485177 0.000000 2 1 0 0.515109 -1.804886 0.000000 3 1 0 -1.290610 -2.272329 0.000000 4 6 0 -0.902580 -0.200651 0.000000 5 1 0 -1.963255 0.062013 0.000000 6 6 0 0.000000 0.923627 0.000000 7 1 0 -0.485537 1.902885 0.000000 8 6 0 1.334758 0.840226 0.000000 9 1 0 1.874881 -0.110043 0.000000 10 1 0 1.936893 1.754207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6836801 5.9886697 4.6440501 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.1773379015 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003011 Ang= -0.35 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.35D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494027420606E-01 A.U. after 11 cycles NFock= 10 Conv=0.18D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000386085 0.000000000 0.007107638 2 1 -0.000687856 0.000000000 -0.002556757 3 1 -0.002994700 0.000000000 -0.003429825 4 6 -0.002646344 0.000000000 -0.008792682 5 1 -0.003919230 0.000000000 0.007555882 6 6 0.002990854 0.000000000 -0.008323558 7 1 0.003714454 0.000000000 0.007508325 8 6 -0.000592012 0.000000000 0.006893623 9 1 0.000713380 0.000000000 -0.002532895 10 1 0.003035368 0.000000000 -0.003429751 ------------------------------------------------------------------- Cartesian Forces: Max 0.008792682 RMS 0.003913005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009862165 RMS 0.003212794 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 9.0000D-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 0.21584 0.22001 Eigenvalues --- 0.33796 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38681 0.53930 0.54657 RFO step: Lambda=-1.23932858D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00512. Iteration 1 RMS(Cart)= 0.02525266 RMS(Int)= 0.00009906 Iteration 2 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-09 for atom 5. 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 2.06836 0.00267 0.00024 0.00901 0.00925 2.07761 R3 2.52740 0.00097 -0.00017 0.00048 0.00031 2.52771 R4 2.06493 0.00850 0.00022 0.02456 0.02478 2.08972 R5 2.72452 0.00986 -0.00095 0.02735 0.02640 2.75092 R6 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R7 2.52725 0.00106 -0.00017 0.00064 0.00047 2.52771 R8 2.06555 0.00209 0.00022 0.00734 0.00757 2.07312 R9 2.06830 0.00270 0.00024 0.00907 0.00931 2.07761 A1 2.04214 -0.00364 -0.00026 -0.02458 -0.02484 2.01730 A2 2.14988 -0.00035 0.00026 -0.00024 0.00003 2.14991 A3 2.09116 0.00399 -0.00001 0.02482 0.02481 2.11598 A4 2.09579 -0.00162 -0.00001 -0.00815 -0.00816 2.08763 A5 2.18290 0.00248 0.00046 0.01477 0.01524 2.19814 A6 2.00449 -0.00086 -0.00045 -0.00663 -0.00708 1.99742 A7 2.00484 -0.00086 -0.00045 -0.00691 -0.00736 1.99748 A8 2.18484 0.00219 0.00044 0.01328 0.01373 2.19857 A9 2.09350 -0.00132 0.00001 -0.00637 -0.00637 2.08713 A10 2.15005 -0.00036 0.00026 -0.00025 0.00002 2.15007 A11 2.09093 0.00401 -0.00001 0.02492 0.02491 2.11584 A12 2.04220 -0.00365 -0.00026 -0.02467 -0.02493 2.01727 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009862 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.068922 0.001800 NO RMS Displacement 0.025206 0.001200 NO Predicted change in Energy=-6.238346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015099 3.822036 -1.153480 2 1 0 -1.622609 3.822036 -2.177907 3 1 0 -3.110951 3.822036 -1.064933 4 6 0 -1.231594 3.822036 -0.069361 5 1 0 -1.690730 3.822036 0.936648 6 6 0 0.224126 3.822036 -0.067122 7 1 0 0.680288 3.822036 0.940386 8 6 0 1.011428 3.822036 -1.148487 9 1 0 0.622698 3.822036 -2.174354 10 1 0 2.106953 3.822036 -1.055951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097041 0.000000 3 H 1.099424 1.858460 0.000000 4 C 1.337607 2.144495 2.126769 0.000000 5 H 2.115148 3.115300 2.454252 1.105830 0.000000 6 C 2.488835 2.804611 3.481144 1.455722 2.161996 7 H 3.413119 3.876479 4.288916 2.162148 2.371021 8 C 3.026530 2.828048 4.123225 2.489109 3.413128 9 H 2.828455 2.245311 3.894991 2.805244 3.876891 10 H 4.123205 3.894665 5.217912 3.481272 4.288688 6 7 8 9 10 6 C 0.000000 7 H 1.105964 0.000000 8 C 1.337608 2.114957 0.000000 9 H 2.144594 3.115272 1.097047 0.000000 10 H 2.126692 2.453718 1.099426 1.858449 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534770 -1.504691 0.000000 2 1 0 0.512501 -1.831376 0.000000 3 1 0 -1.283279 -2.309967 0.000000 4 6 0 -0.900230 -0.217978 0.000000 5 1 0 -1.974339 0.044983 0.000000 6 6 0 0.000000 0.926012 0.000000 7 1 0 -0.508153 1.908324 0.000000 8 6 0 1.336594 0.873939 0.000000 9 1 0 1.900939 -0.066819 0.000000 10 1 0 1.942766 1.791159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8503099 5.8245396 4.5527326 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 69.9008784604 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004656 Ang= -0.53 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489064574769E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002209180 0.000000000 0.004250866 2 1 -0.000280210 0.000000000 -0.000020037 3 1 0.001072861 0.000000000 -0.001091231 4 6 0.003945923 0.000000000 -0.002747168 5 1 0.000572797 0.000000000 -0.000401415 6 6 -0.003842080 0.000000000 -0.002653774 7 1 -0.000628496 0.000000000 -0.000455928 8 6 -0.002259421 0.000000000 0.004227328 9 1 0.000275426 0.000000000 -0.000008462 10 1 -0.001065979 0.000000000 -0.001100179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250866 RMS 0.001796130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007520528 RMS 0.001843845 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= -4.96D-04 DEPred=-6.24D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 8.4853D-01 2.1848D-01 Trust test= 7.96D-01 RLast= 7.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24305 Eigenvalues --- 0.31408 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43014 0.53930 0.65458 RFO step: Lambda=-2.14069040D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.16148. Iteration 1 RMS(Cart)= 0.01421204 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00007031 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 1. 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 2.07761 -0.00116 -0.00149 0.00051 -0.00098 2.07663 R3 2.52771 -0.00430 -0.00005 -0.00671 -0.00676 2.52095 R4 2.08972 -0.00060 -0.00400 0.00765 0.00365 2.09337 R5 2.75092 -0.00752 -0.00426 -0.01204 -0.01631 2.73461 R6 2.08997 -0.00067 -0.00395 0.00736 0.00341 2.09338 R7 2.52771 -0.00432 -0.00008 -0.00667 -0.00675 2.52096 R8 2.07312 -0.00009 -0.00122 0.00240 0.00118 2.07430 R9 2.07761 -0.00115 -0.00150 0.00054 -0.00096 2.07665 A1 2.01730 -0.00088 0.00401 -0.01355 -0.00954 2.00776 A2 2.14991 -0.00032 0.00000 -0.00221 -0.00221 2.14769 A3 2.11598 0.00120 -0.00401 0.01576 0.01175 2.12773 A4 2.08763 0.00125 0.00132 0.00243 0.00375 2.09138 A5 2.19814 -0.00177 -0.00246 -0.00199 -0.00445 2.19369 A6 1.99742 0.00051 0.00114 -0.00044 0.00070 1.99812 A7 1.99748 0.00051 0.00119 -0.00060 0.00059 1.99807 A8 2.19857 -0.00183 -0.00222 -0.00276 -0.00498 2.19359 A9 2.08713 0.00132 0.00103 0.00336 0.00439 2.09152 A10 2.15007 -0.00034 0.00000 -0.00230 -0.00230 2.14777 A11 2.11584 0.00121 -0.00402 0.01587 0.01185 2.12769 A12 2.01727 -0.00088 0.00403 -0.01357 -0.00955 2.00773 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007521 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.035922 0.001800 NO RMS Displacement 0.014231 0.001200 NO Predicted change in Energy=-1.271471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003558 3.822036 -1.150890 2 1 0 -1.603852 3.822036 -2.173212 3 1 0 -3.100194 3.822036 -1.080322 4 6 0 -1.227145 3.822036 -0.066079 5 1 0 -1.687950 3.822036 0.941292 6 6 0 0.219946 3.822036 -0.063626 7 1 0 0.677291 3.822036 0.945329 8 6 0 0.999938 3.822036 -1.145876 9 1 0 0.603689 3.822036 -2.169530 10 1 0 2.096344 3.822036 -1.071646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097682 0.000000 3 H 1.098904 1.852957 0.000000 4 C 1.334029 2.140541 2.130023 0.000000 5 H 2.115853 3.115639 2.466040 1.107762 0.000000 6 C 2.475099 2.788654 3.472319 1.447093 2.156369 7 H 3.403099 3.863794 4.286333 2.156344 2.365244 8 C 3.003500 2.799132 4.100656 2.475047 3.403088 9 H 2.799172 2.207544 3.860716 2.788631 3.863784 10 H 4.100668 3.860686 5.196545 3.472282 4.286350 6 7 8 9 10 6 C 0.000000 7 H 1.107769 0.000000 8 C 1.334036 2.115948 0.000000 9 H 2.140582 3.115728 1.097671 0.000000 10 H 2.130017 2.466151 1.098916 1.852935 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332504 -0.859818 0.000000 2 1 0 1.886546 0.087781 0.000000 3 1 0 1.957294 -1.763824 0.000000 4 6 0 0.000000 -0.923585 0.000000 5 1 0 -0.504420 -1.909839 0.000000 6 6 0 -0.899427 0.210042 0.000000 7 1 0 -1.974536 -0.056967 0.000000 8 6 0 -0.534232 1.493118 0.000000 9 1 0 0.514516 1.817169 0.000000 10 1 0 -1.272465 2.307139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8040474 5.9058223 4.5999853 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0246542047 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784667 0.000000 0.000000 -0.619917 Ang= -76.62 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488155421633E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001645853 0.000000000 -0.001076783 2 1 -0.000232154 0.000000000 -0.000086986 3 1 0.000797348 0.000000000 -0.000161275 4 6 -0.001882720 0.000000000 0.002723357 5 1 0.000523061 0.000000000 -0.001398442 6 6 0.001860045 0.000000000 0.002712372 7 1 -0.000512234 0.000000000 -0.001413029 8 6 0.001670614 0.000000000 -0.001046224 9 1 0.000224370 0.000000000 -0.000088377 10 1 -0.000802477 0.000000000 -0.000164614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723357 RMS 0.001087391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440315 RMS 0.000740533 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= -9.09D-05 DEPred=-1.27D-04 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4853D-01 9.1806D-02 Trust test= 7.15D-01 RLast= 3.06D-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 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16481 0.21998 0.23265 Eigenvalues --- 0.36279 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39684 0.42719 0.53930 0.75806 RFO step: Lambda=-1.63320581D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.00211983 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00027 0.00001 -0.00026 2.07406 R2 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 R3 2.52095 0.00171 0.00150 0.00046 0.00196 2.52291 R4 2.09337 -0.00149 -0.00081 -0.00305 -0.00386 2.08951 R5 2.73461 0.00244 0.00362 0.00039 0.00400 2.73862 R6 2.09338 -0.00150 -0.00076 -0.00311 -0.00387 2.08951 R7 2.52096 0.00169 0.00150 0.00043 0.00193 2.52289 R8 2.07430 0.00000 -0.00026 0.00001 -0.00025 2.07404 R9 2.07665 -0.00081 0.00021 -0.00226 -0.00204 2.07461 A1 2.00776 -0.00025 0.00212 -0.00281 -0.00069 2.00707 A2 2.14769 0.00027 0.00049 0.00074 0.00123 2.14892 A3 2.12773 -0.00002 -0.00261 0.00207 -0.00054 2.12719 A4 2.09138 -0.00026 -0.00083 0.00043 -0.00040 2.09098 A5 2.19369 0.00030 0.00099 -0.00077 0.00021 2.19390 A6 1.99812 -0.00004 -0.00016 0.00034 0.00018 1.99830 A7 1.99807 -0.00003 -0.00013 0.00035 0.00021 1.99829 A8 2.19359 0.00031 0.00110 -0.00081 0.00030 2.19389 A9 2.09152 -0.00028 -0.00097 0.00046 -0.00051 2.09101 A10 2.14777 0.00026 0.00051 0.00067 0.00118 2.14895 A11 2.12769 -0.00001 -0.00263 0.00211 -0.00052 2.12717 A12 2.00773 -0.00024 0.00212 -0.00278 -0.00066 2.00706 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-1.637784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005493 3.822036 -1.150833 2 1 0 -1.607334 3.822036 -2.173609 3 1 0 -3.101001 3.822036 -1.079484 4 6 0 -1.228223 3.822036 -0.065361 5 1 0 -1.688343 3.822036 0.940079 6 6 0 0.220988 3.822036 -0.062933 7 1 0 0.677722 3.822036 0.944049 8 6 0 1.001877 3.822036 -1.145796 9 1 0 0.607172 3.822036 -2.169903 10 1 0 2.097146 3.822036 -1.070768 --------------------------------------------------------------------- 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 2.142063 2.129729 0.000000 5 H 2.114828 3.114741 2.464597 1.105722 0.000000 6 C 2.478052 2.792439 3.474045 1.449213 2.156752 7 H 3.404141 3.865394 4.286425 2.156742 2.366069 8 C 3.007375 2.804351 4.103415 2.478041 3.404139 9 H 2.804375 2.214509 3.865173 2.792449 3.865408 10 H 4.103420 3.865156 5.198154 3.474035 4.286424 6 7 8 9 10 6 C 0.000000 7 H 1.105721 0.000000 8 C 1.335059 2.114835 0.000000 9 H 2.142069 3.114751 1.097537 0.000000 10 H 2.129718 2.464599 1.097835 1.851518 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333574 -0.861647 0.000000 2 1 0 1.889244 0.084837 0.000000 3 1 0 1.956755 -1.765458 0.000000 4 6 0 0.000000 -0.924712 0.000000 5 1 0 -0.503655 -1.909066 0.000000 6 6 0 -0.900348 0.210890 0.000000 7 1 0 -1.973619 -0.055020 0.000000 8 6 0 -0.534807 1.494931 0.000000 9 1 0 0.513447 1.820127 0.000000 10 1 0 -1.272691 2.307807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953171 5.8918802 4.5910972 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0047990781 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977225925E-01 A.U. after 8 cycles NFock= 7 Conv=0.63D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000721 0.000000000 0.000089086 2 1 -0.000027826 0.000000000 -0.000064265 3 1 0.000071846 0.000000000 -0.000066599 4 6 -0.000293283 0.000000000 0.000293484 5 1 0.000098457 0.000000000 -0.000251638 6 6 0.000282442 0.000000000 0.000298572 7 1 -0.000095732 0.000000000 -0.000252268 8 6 0.000013672 0.000000000 0.000087578 9 1 0.000025070 0.000000000 -0.000066468 10 1 -0.000073923 0.000000000 -0.000067481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298572 RMS 0.000133197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269786 RMS 0.000087687 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= -1.78D-05 DEPred=-1.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-03 DXNew= 8.4853D-01 2.4538D-02 Trust test= 1.09D+00 RLast= 8.18D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10711 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16641 0.21997 0.23258 Eigenvalues --- 0.35288 0.36801 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43491 0.53931 0.77056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99876674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10351 -0.10351 Iteration 1 RMS(Cart)= 0.00092509 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-11 for atom 8. 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 -0.00028 2.07432 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08866 R5 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R6 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08865 R7 2.52289 0.00002 0.00020 -0.00019 0.00001 2.52290 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 -0.00063 -0.00070 2.00638 A2 2.14892 0.00003 0.00013 0.00008 0.00021 2.14913 A3 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12768 A4 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09123 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 0.00042 1.99871 A8 2.19389 -0.00013 0.00003 -0.00069 -0.00066 2.19323 A9 2.09101 0.00005 -0.00005 0.00029 0.00024 2.09125 A10 2.14895 0.00002 0.00012 0.00006 0.00019 2.14914 A11 2.12717 0.00005 -0.00005 0.00056 0.00050 2.12767 A12 2.00706 -0.00008 -0.00007 -0.00062 -0.00069 2.00637 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.117845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004899 3.822036 -1.150684 2 1 0 -1.606237 3.822036 -2.173358 3 1 0 -3.100344 3.822036 -1.080612 4 6 0 -1.228359 3.822036 -0.064695 5 1 0 -1.688711 3.822036 0.940142 6 6 0 0.221115 3.822036 -0.062263 7 1 0 0.678087 3.822036 0.944114 8 6 0 1.001293 3.822036 -1.145646 9 1 0 0.606066 3.822036 -2.169653 10 1 0 2.096498 3.822036 -1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 -0.860780 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0077706456 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= -0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831850E-01 A.U. after 8 cycles NFock= 7 Conv=0.21D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000038312 0.000000000 -0.000013067 2 1 -0.000009162 0.000000000 -0.000007104 3 1 -0.000025691 0.000000000 -0.000005903 4 6 -0.000007784 0.000000000 0.000026211 5 1 0.000006167 0.000000000 -0.000000261 6 6 0.000008416 0.000000000 0.000021689 7 1 -0.000004888 0.000000000 -0.000000026 8 6 -0.000038400 0.000000000 -0.000009175 9 1 0.000008471 0.000000000 -0.000006857 10 1 0.000024559 0.000000000 -0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038400 RMS 0.000014294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025262 RMS 0.000010744 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= -5.39D-07 DEPred=-5.12D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.19D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10309 0.15915 0.16000 Eigenvalues --- 0.16000 0.16004 0.16412 0.21989 0.22223 Eigenvalues --- 0.35722 0.37128 0.37230 0.37230 0.37231 Eigenvalues --- 0.39416 0.43939 0.53937 0.76097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.60066766D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07998 -0.08734 0.00736 Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.22D-13 for atom 7. 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 -0.00001 0.00006 0.00004 2.52294 R4 2.08866 0.00000 -0.00004 0.00002 -0.00002 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 2.52290 0.00001 -0.00001 0.00005 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 2.12768 0.00000 0.00004 0.00000 0.00004 2.12772 A4 2.09123 0.00002 0.00002 0.00007 0.00009 2.09133 A5 2.19323 -0.00002 -0.00005 -0.00005 -0.00011 2.19312 A6 1.99872 0.00000 0.00003 -0.00002 0.00001 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 0.00008 2.09133 A10 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A11 2.12767 0.00000 0.00004 0.00000 0.00004 2.12772 A12 2.00637 -0.00001 -0.00005 -0.00006 -0.00011 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.152601D-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) 114.957 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9068 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.663 -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) 125.6627 -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) 121.9068 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9567 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -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 -2.004899 3.822036 -1.150684 2 1 0 -1.606237 3.822036 -2.173358 3 1 0 -3.100344 3.822036 -1.080612 4 6 0 -1.228359 3.822036 -0.064695 5 1 0 -1.688711 3.822036 0.940142 6 6 0 0.221115 3.822036 -0.062263 7 1 0 0.678087 3.822036 0.944114 8 6 0 1.001293 3.822036 -1.145646 9 1 0 0.606066 3.822036 -2.169653 10 1 0 2.096498 3.822036 -1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 -0.860780 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 ********************************************************************** 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 0.14489 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 -0.25536 -0.04108 2 1PX -0.14000 0.09825 0.13492 -0.32093 -0.09371 3 1PY 0.01751 0.03828 0.00467 -0.08388 0.35728 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12719 -0.15160 0.21855 -0.25331 0.16118 6 3 H 1S 0.10645 -0.18499 0.20783 -0.19430 -0.25381 7 4 C 1S 0.52499 -0.33943 -0.30537 0.33781 0.00034 8 1PX 0.03338 -0.20919 0.31602 0.00889 0.05350 9 1PY 0.10169 0.09096 -0.04978 -0.20236 0.43640 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.10662 -0.04096 0.02345 0.19503 0.43712 14 1PY 0.00936 0.22440 0.31906 -0.05472 -0.04722 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.01481 -0.05963 0.03525 0.15471 0.32658 19 1PY -0.14031 -0.08696 0.13032 0.29342 -0.17256 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00186 2 1PX -0.42166 -0.26246 -0.24250 0.00000 0.10038 3 1PY -0.15401 0.39447 -0.30644 0.00000 -0.31584 4 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 5 2 H 1S -0.29022 0.16169 -0.31745 0.00000 -0.23622 6 3 H 1S -0.10515 -0.36237 0.12762 0.00000 0.30674 7 4 C 1S 0.01823 0.03864 -0.07876 0.00000 0.03874 8 1PX 0.43292 0.20889 0.27280 0.00000 -0.12450 9 1PY -0.04600 0.19287 0.19809 0.00000 0.39653 10 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 11 5 H 1S -0.11235 -0.18640 -0.33035 0.00000 -0.25700 12 6 C 1S 0.01823 -0.03864 0.07875 0.00000 0.03874 13 1PX 0.05373 -0.23536 -0.25499 0.00000 0.35778 14 1PY 0.43203 -0.15951 -0.22055 0.00000 -0.21148 15 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 16 7 H 1S -0.11235 0.18641 0.33036 0.00000 -0.25698 17 8 C 1S -0.02660 -0.03123 -0.03496 0.00000 0.00186 18 1PX -0.24593 -0.32439 0.35360 0.00000 -0.28470 19 1PY -0.37555 0.34534 0.16638 0.00000 0.16964 20 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 21 9 H 1S -0.29022 -0.16169 0.31746 0.00000 -0.23621 22 10 H 1S -0.10515 0.36237 -0.12764 0.00000 0.30674 11 12 13 14 15 O V V V V Eigenvalues -- -0.34382 0.01708 0.08501 0.14489 0.14521 1 1 C 1S 0.00000 0.00000 0.00000 -0.10038 0.03316 2 1PX 0.00000 0.00000 0.00000 -0.02854 0.08815 3 1PY 0.00000 0.00000 0.00000 0.31633 0.27053 4 1PZ -0.56345 0.56654 -0.42723 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.18130 -0.29922 6 3 H 1S 0.00000 0.00000 0.00000 0.36966 0.14339 7 4 C 1S 0.00000 0.00000 0.00000 0.21645 -0.15605 8 1PX 0.00000 0.00000 0.00000 -0.14906 0.16548 9 1PY 0.00000 0.00000 0.00000 0.37812 0.25465 10 1PZ -0.42722 -0.42312 0.56345 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.08596 0.43746 12 6 C 1S 0.00000 0.00000 0.00000 -0.21640 -0.15612 13 1PX 0.00000 0.00000 0.00000 -0.33437 0.28550 14 1PY 0.00000 0.00000 0.00000 0.23117 0.10326 15 1PZ 0.42723 -0.42312 -0.56345 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.08610 0.43743 17 8 C 1S 0.00000 0.00000 0.00000 0.10037 0.03319 18 1PX 0.00000 0.00000 0.00000 -0.30163 0.28338 19 1PY 0.00000 0.00000 0.00000 0.09977 0.02430 20 1PZ 0.56345 0.56654 0.42722 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.18140 -0.29916 22 10 H 1S 0.00000 0.00000 0.00000 -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 0.01152 -0.16827 0.35408 -0.19332 0.43827 3 1PY -0.10091 0.05971 0.04967 0.38849 0.14457 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.31624 0.31168 -0.33833 -0.24852 -0.14707 6 3 H 1S 0.14149 0.42787 -0.26464 0.26888 -0.00164 7 4 C 1S 0.34127 0.04782 0.27210 0.00048 0.32040 8 1PX -0.07353 0.15774 -0.12605 -0.23310 0.29430 9 1PY -0.10788 0.02094 -0.01624 -0.23006 -0.13859 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.40004 0.04533 -0.24078 -0.24481 -0.18250 12 6 C 1S -0.34128 0.04781 -0.27210 0.00051 0.32039 13 1PX 0.12178 0.05629 0.04448 -0.27708 -0.06800 14 1PY 0.04704 0.14884 0.11904 -0.17464 0.31815 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.40004 0.04534 0.24076 -0.24484 -0.18250 17 8 C 1S 0.27588 -0.39780 -0.19875 0.10218 -0.15356 18 1PX 0.09565 0.01985 -0.12892 0.33431 0.24055 19 1PY -0.03419 -0.17744 -0.33351 -0.27663 0.39388 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00831 0.36507 3 1PY -0.35804 -0.03239 4 1PZ 0.00000 0.00000 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 -0.20184 0.50386 9 1PY 0.45094 0.12680 10 1PZ 0.00000 0.00000 11 5 H 1S 0.14372 0.16466 12 6 C 1S -0.11753 -0.10868 13 1PX -0.39317 -0.23814 14 1PY 0.29914 -0.46177 15 1PZ 0.00000 0.00000 16 7 H 1S -0.14370 -0.16467 17 8 C 1S -0.04885 0.23527 18 1PX 0.35051 -0.05154 19 1PY -0.07342 -0.36285 20 1PZ 0.00000 0.00000 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 0.06685 0.94960 3 1PY 0.00242 -0.00121 1.01894 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 H 1S 0.54206 0.39237 0.71328 0.00000 0.88802 6 3 H 1S 0.54566 0.44077 -0.68275 0.00000 -0.09147 7 4 C 1S 0.30994 -0.50266 -0.01821 0.00000 -0.03443 8 1PX 0.48896 -0.61296 -0.03225 0.00000 -0.07532 9 1PY 0.04266 -0.05484 0.15029 0.00000 -0.00431 10 1PZ 0.00000 0.00000 0.00000 0.96087 0.00000 11 5 H 1S -0.04328 0.07025 0.00326 0.00000 0.11322 12 6 C 1S -0.01656 0.02857 -0.01041 0.00000 -0.02298 13 1PX -0.02967 0.03505 0.00849 0.00000 -0.02254 14 1PY 0.02348 -0.04457 0.00577 0.00000 0.02389 15 1PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 16 7 H 1S 0.04533 -0.06333 -0.00135 0.00000 0.00301 17 8 C 1S -0.01988 0.00191 -0.01325 0.00000 0.00481 18 1PX -0.01247 -0.00954 -0.01441 0.00000 0.00446 19 1PY 0.00487 -0.00984 -0.00388 0.00000 -0.01277 20 1PZ 0.00000 0.00000 0.00000 -0.27690 0.00000 21 9 H 1S 0.00481 -0.01142 0.00725 0.00000 0.03175 22 10 H 1S 0.00527 0.00743 0.00862 0.00000 -0.00409 6 7 8 9 10 6 3 H 1S 0.88732 7 4 C 1S -0.04920 1.21546 8 1PX -0.06393 -0.03058 0.93733 9 1PY -0.01186 -0.04826 0.03046 0.97656 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 11 5 H 1S -0.03776 0.54667 -0.36761 -0.71843 0.00000 12 6 C 1S 0.05840 0.26734 -0.27299 0.38128 0.00000 13 1PX 0.06360 0.30915 -0.19069 0.40147 0.00000 14 1PY -0.06447 -0.35259 0.34213 -0.36448 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.27690 16 7 H 1S -0.02849 -0.04786 0.03599 -0.05730 0.00000 17 8 C 1S 0.00527 -0.01656 0.01611 -0.03423 0.00000 18 1PX 0.01008 -0.00364 -0.00071 0.01685 0.00000 19 1PY 0.00527 0.03019 -0.03622 0.04152 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00201 21 9 H 1S -0.00409 -0.02298 0.01814 -0.02739 0.00000 22 10 H 1S 0.00903 0.05840 -0.04830 0.07660 0.00000 11 12 13 14 15 11 5 H 1S 0.88035 12 6 C 1S -0.04786 1.21546 13 1PX -0.04761 -0.05395 0.98803 14 1PY 0.04809 -0.01879 0.01861 0.92586 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 16 7 H 1S -0.02697 0.54667 -0.78324 -0.19447 0.00000 17 8 C 1S 0.04533 0.30994 0.15282 0.46642 0.00000 18 1PX -0.01573 -0.13213 0.09145 -0.19688 0.00000 19 1PY -0.06136 -0.48533 -0.21947 -0.55413 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96087 21 9 H 1S 0.00301 -0.03443 -0.02134 -0.07236 0.00000 22 10 H 1S -0.02849 -0.04920 -0.02610 -0.05956 0.00000 16 17 18 19 20 16 7 H 1S 0.88035 17 8 C 1S -0.04328 1.24643 18 1PX 0.01916 0.01757 1.01481 19 1PY 0.06767 0.06455 -0.01646 0.95372 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99302 21 9 H 1S 0.11322 0.54206 0.78386 0.21975 0.00000 22 10 H 1S -0.03776 0.54566 -0.56453 0.58459 0.00000 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 0.94960 3 1PY 0.00000 0.00000 1.01894 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 0.93733 9 1PY 0.00000 0.00000 0.00000 0.97656 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 0.98803 14 1PY 0.00000 0.00000 0.00000 0.92586 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 1.01481 19 1PY 0.00000 0.00000 0.00000 0.95372 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 0.94960 3 1PY 1.01894 4 1PZ 0.99302 5 2 H 1S 0.88802 6 3 H 1S 0.88732 7 4 C 1S 1.21546 8 1PX 0.93733 9 1PY 0.97656 10 1PZ 1.00698 11 5 H 1S 0.88035 12 6 C 1S 1.21546 13 1PX 0.98803 14 1PY 0.92586 15 1PZ 1.00698 16 7 H 1S 0.88035 17 8 C 1S 1.24643 18 1PX 1.01481 19 1PY 0.95372 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 0.888022 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 0.111978 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= 0.0325 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000777064557D+01 E-N=-1.117220019268D+02 KE=-1.339907637523D+01 Symmetry A' KE=-1.198988107219D+01 Symmetry A" KE=-1.409195303047D+00 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 -0.448316 -0.427465 9 O -0.441708 -0.389808 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 0.169316 -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 0.219800 -0.091772 Total kinetic energy from orbitals=-1.339907637523D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C4H6|HW2413|27-Nov-2015|0 ||# opt am1 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,-2.0048994785,3.82203608,-1.1506839362|H, -1.6062371272,3.82203608,-2.1733584747|H,-3.1003440043,3.82203608,-1.0 806123889|C,-1.2283585073,3.82203608,-0.0646951922|H,-1.6887110485,3.8 2203608,0.940142131|C,0.2211154202,3.82203608,-0.0622631177|H,0.678087 3862,3.82203608,0.9441142163|C,1.0012926091,3.82203608,-1.1456461154|H ,0.6060658078,3.82203608,-2.1696527394|H,2.0964979024,3.82203608,-1.07 19037928||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMSD=2.135e -009|RMSF=1.429e-005|Dipole=0.0000282,0.,-0.0162986|PG=CS [SG(C4H6)]|| @ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 13:56:14 2015.