Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9544. 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 02-Nov-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.59133 -0.57276 0. H -3.05817 -1.50046 0. H -4.66133 -0.57276 0. C -2.91606 0.60222 0. H -3.44922 1.52993 0. C -1.37606 0.60222 0. H -1.01939 1.61103 -0.00196 C -0.86272 -0.1213 1.25881 H -0.91083 -1.17933 1.10664 H -1.47123 0.14649 2.09721 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) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 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) 179.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.1111 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.1111 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 119.8889 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 79.8876 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -40.1124 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -160.1124 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 79.8876 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 -3.591331 -0.572755 0.000000 2 1 0 -3.058167 -1.500460 0.000000 3 1 0 -4.661331 -0.572755 0.000000 4 6 0 -2.916057 0.602222 0.000000 5 1 0 -3.449221 1.529927 0.000000 6 6 0 -1.376057 0.602222 0.000000 7 1 0 -1.019391 1.611026 -0.001956 8 6 0 -0.862723 -0.121301 1.258810 9 1 0 -0.910830 -1.179333 1.106643 10 1 0 -1.471227 0.146488 2.097208 --------------------------------------------------------------------- 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 3.373986 3.719941 4.246485 2.148263 2.431184 8 C 3.038703 2.882127 4.027137 2.514810 3.316795 9 H 2.962715 2.436973 3.957127 2.901643 3.874038 10 H 3.067644 3.103080 3.884889 2.587182 3.197600 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148263 3.004477 1.070000 0.000000 10 H 2.148263 2.599138 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473461 -0.496536 -0.087991 2 1 0 -1.097504 -1.316779 -0.663107 3 1 0 -2.470537 -0.529289 0.298875 4 6 0 -0.691121 0.583677 0.152116 5 1 0 -1.067077 1.403919 0.727233 6 6 0 0.743924 0.630817 -0.404682 7 1 0 1.207057 1.552272 -0.119502 8 6 0 1.554304 -0.548661 0.164279 9 1 0 1.320093 -1.438611 -0.381646 10 1 0 1.306087 -0.687292 1.195817 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0003912 5.8703666 4.7964830 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.784436872582 -0.938317049846 -0.166279590989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.073981645351 -2.488351006799 -1.253091565483 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.668638381287 -1.000211592562 0.564792153310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.306028621807 1.102989131154 0.287458402972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.016483849038 2.653023088108 1.374270377466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.405812801936 1.192070996372 -0.764738313122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.281007193252 2.933369604454 -0.225826364151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.937208548711 -1.036819132424 0.310442252627 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.494614218129 -2.718580660653 -0.721207188480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.468147326746 -1.298793104089 2.259766078413 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2971281783 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=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.219599161030 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0171 ********************************************************************** 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 -- -1.02277 -0.90925 -0.79137 -0.68596 -0.60251 Alpha occ. eigenvalues -- -0.52689 -0.51668 -0.47175 -0.46160 -0.40197 Alpha occ. eigenvalues -- -0.29771 Alpha virt. eigenvalues -- -0.05321 0.03141 0.14184 0.15709 0.19205 Alpha virt. eigenvalues -- 0.20443 0.21700 0.22331 0.22869 0.23226 Alpha virt. eigenvalues -- 0.24226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02277 -0.90925 -0.79137 -0.68596 -0.60251 1 1 C 1S 0.46163 -0.43087 0.31593 0.23881 -0.06684 2 1PX 0.11682 0.02054 -0.08253 -0.08312 0.49875 3 1PY 0.12575 -0.06730 -0.15998 -0.29670 -0.00380 4 1PZ 0.02736 -0.02875 -0.03241 -0.13089 -0.20933 5 2 H 1S 0.18732 -0.15586 0.22080 0.27538 0.14799 6 3 H 1S 0.16860 -0.21534 0.19057 0.14844 -0.38978 7 4 C 1S 0.56472 -0.17276 -0.32859 -0.30101 0.10300 8 1PX -0.00103 0.26672 -0.15131 0.18242 0.22257 9 1PY -0.11112 0.11132 -0.24059 -0.14568 -0.29404 10 1PZ -0.03520 -0.01010 -0.02221 -0.17838 -0.26303 11 5 H 1S 0.21787 -0.08501 -0.24199 -0.31248 -0.24396 12 6 C 1S 0.38767 0.41253 -0.27673 0.37676 -0.01361 13 1PX -0.09489 0.13137 0.16302 0.12078 -0.31791 14 1PY -0.05514 -0.06662 -0.23287 0.14493 -0.22106 15 1PZ 0.09600 0.09596 -0.03609 -0.02268 -0.05813 16 7 H 1S 0.15526 0.20934 -0.21455 0.29594 -0.24462 17 8 C 1S 0.26516 0.49981 0.41619 -0.21454 -0.08506 18 1PX -0.10218 -0.09906 -0.01023 -0.01976 -0.08327 19 1PY 0.05228 0.06184 -0.15826 0.24177 -0.08946 20 1PZ -0.00978 -0.00789 0.03361 -0.12230 -0.08922 21 9 H 1S 0.12359 0.22199 0.27456 -0.18358 0.05164 22 10 H 1S 0.13680 0.24393 0.23296 -0.19822 -0.08755 6 7 8 9 10 O O O O O Eigenvalues -- -0.52689 -0.51668 -0.47175 -0.46160 -0.40197 1 1 C 1S 0.01449 0.02357 0.03735 -0.00580 0.01051 2 1PX -0.00295 0.16714 0.29259 0.31198 0.21648 3 1PY -0.43242 0.22425 0.13697 -0.25619 -0.22346 4 1PZ -0.21240 0.11827 -0.18993 -0.12808 0.53845 5 2 H 1S 0.32345 -0.13643 0.09433 0.28479 -0.03030 6 3 H 1S -0.02414 -0.08197 -0.25139 -0.26017 0.00627 7 4 C 1S 0.02839 -0.02714 -0.02766 0.00331 -0.00514 8 1PX 0.25839 -0.09174 -0.32998 -0.20463 0.23803 9 1PY 0.29747 -0.33518 -0.05540 0.11838 -0.32628 10 1PZ 0.05273 -0.01191 -0.09350 0.35488 0.49771 11 5 H 1S 0.15045 -0.19776 -0.00332 0.29211 -0.06991 12 6 C 1S -0.12573 -0.04785 -0.05854 -0.07963 -0.05791 13 1PX -0.27772 0.11620 0.23963 0.39283 -0.00957 14 1PY 0.21951 0.02867 0.50749 -0.23314 0.17577 15 1PZ 0.11652 0.15534 -0.14426 0.09441 0.20176 16 7 H 1S 0.00166 0.05202 0.37683 -0.05147 0.13475 17 8 C 1S -0.02859 0.00071 0.03405 0.04496 -0.10600 18 1PX 0.04320 0.02263 0.23188 -0.04730 -0.09794 19 1PY -0.15905 0.33666 -0.30354 0.35632 -0.23136 20 1PZ 0.44615 0.52798 0.00895 -0.13829 -0.05951 21 9 H 1S -0.08247 -0.41026 0.18815 -0.13311 0.14290 22 10 H 1S 0.30410 0.34172 0.02884 -0.09998 -0.07026 11 12 13 14 15 O V V V V Eigenvalues -- -0.29771 -0.05321 0.03141 0.14184 0.15709 1 1 C 1S -0.00528 0.01899 -0.00873 0.00630 0.02420 2 1PX 0.09619 -0.07481 -0.23029 0.09384 0.00812 3 1PY -0.16771 0.09983 0.27534 0.03163 0.06833 4 1PZ 0.26911 -0.18137 -0.54579 -0.02145 -0.01596 5 2 H 1S 0.00193 -0.01756 0.00354 -0.05842 0.02934 6 3 H 1S 0.01443 0.02592 0.00216 0.16953 -0.00065 7 4 C 1S 0.05654 0.09506 -0.00133 0.30014 0.04063 8 1PX 0.11831 0.21338 0.22521 0.54451 0.06372 9 1PY -0.02513 -0.04813 -0.30404 0.07987 0.05064 10 1PZ 0.07787 -0.00680 0.58864 -0.21832 0.10783 11 5 H 1S 0.03397 -0.09634 0.01962 -0.02701 -0.13633 12 6 C 1S 0.13128 -0.22030 0.09777 -0.29297 -0.28517 13 1PX -0.07310 -0.03358 0.01677 0.61615 -0.24645 14 1PY -0.03920 0.06044 -0.03785 0.02179 0.52818 15 1PZ -0.57604 0.60829 -0.23079 -0.17629 -0.20375 16 7 H 1S -0.11412 0.01632 -0.00564 -0.01991 -0.11017 17 8 C 1S 0.16592 0.19482 -0.07072 -0.06171 0.24559 18 1PX 0.66203 0.58124 0.01301 -0.10115 -0.28405 19 1PY 0.12812 0.13448 -0.09686 -0.05089 0.52121 20 1PZ -0.00692 -0.17975 0.04383 0.01243 -0.23415 21 9 H 1S -0.10800 0.01628 -0.01502 -0.00598 0.09894 22 10 H 1S 0.04482 -0.18421 0.04328 0.04419 0.05581 16 17 18 19 20 V V V V V Eigenvalues -- 0.19205 0.20443 0.21700 0.22331 0.22869 1 1 C 1S 0.18378 0.16989 0.02327 -0.27252 -0.27225 2 1PX 0.21656 0.36697 0.07189 0.21242 0.36581 3 1PY 0.49020 0.16503 0.03615 0.10073 -0.19104 4 1PZ 0.16906 -0.07232 -0.00852 -0.03483 -0.24357 5 2 H 1S 0.28236 -0.19917 -0.01291 0.17718 -0.17055 6 3 H 1S 0.00593 0.23559 0.04892 0.38848 0.56411 7 4 C 1S -0.19574 -0.52552 -0.04616 0.02651 0.13088 8 1PX 0.12007 0.23620 0.00580 -0.03663 -0.24082 9 1PY 0.53333 -0.08309 0.07364 0.06674 0.01674 10 1PZ 0.21807 -0.12115 0.01917 0.06411 0.09799 11 5 H 1S -0.31891 0.57840 -0.03039 -0.11126 -0.19732 12 6 C 1S 0.17478 0.00645 -0.12389 -0.28583 0.23224 13 1PX 0.04367 -0.09593 -0.10928 -0.22096 0.06510 14 1PY -0.01198 0.06208 -0.12864 -0.31200 0.16166 15 1PZ 0.05476 0.02471 0.02490 -0.14699 0.10452 16 7 H 1S -0.18278 -0.03836 0.23395 0.55606 -0.32020 17 8 C 1S -0.05466 0.03775 -0.11453 0.13538 -0.09681 18 1PX 0.04851 -0.00779 0.02440 -0.04369 0.04989 19 1PY -0.07714 0.04825 -0.14703 0.06283 -0.01800 20 1PZ 0.06023 0.00529 -0.58934 0.15780 -0.03900 21 9 H 1S 0.01249 0.01820 -0.35911 0.00187 0.05231 22 10 H 1S -0.01341 -0.03730 0.60882 -0.23704 0.10387 21 22 V V Eigenvalues -- 0.23226 0.24226 1 1 C 1S -0.42338 0.21387 2 1PX -0.14429 0.04957 3 1PY 0.22785 -0.08634 4 1PZ 0.17806 -0.06972 5 2 H 1S 0.56817 -0.26930 6 3 H 1S 0.11665 -0.07993 7 4 C 1S -0.03549 -0.00677 8 1PX 0.01054 0.00805 9 1PY -0.24906 0.13214 10 1PZ -0.14438 0.05280 11 5 H 1S 0.22567 -0.08977 12 6 C 1S 0.03842 -0.06376 13 1PX 0.06160 -0.04485 14 1PY 0.05000 -0.20983 15 1PZ 0.05924 -0.01636 16 7 H 1S -0.10076 0.18908 17 8 C 1S -0.25759 -0.43815 18 1PX 0.09347 0.14487 19 1PY 0.15710 0.33720 20 1PZ -0.04990 0.07795 21 9 H 1S 0.26381 0.59269 22 10 H 1S 0.22677 0.24903 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12478 2 1PX -0.03881 1.08710 3 1PY -0.05987 -0.03264 1.06740 4 1PZ -0.00978 -0.04186 0.01980 1.07503 5 2 H 1S 0.56454 0.27539 -0.61520 -0.43920 0.84005 6 3 H 1S 0.56429 -0.74562 -0.03380 0.30110 -0.00835 7 4 C 1S 0.30183 0.31715 0.38558 0.11389 0.00797 8 1PX -0.28438 0.00022 -0.49391 0.21979 0.01541 9 1PY -0.40009 -0.46922 -0.20644 -0.41547 0.01070 10 1PZ -0.08836 0.15520 -0.39948 0.65420 -0.00395 11 5 H 1S -0.00555 -0.01446 -0.01860 -0.02482 0.07836 12 6 C 1S -0.00263 -0.02201 0.00093 0.01551 -0.02275 13 1PX 0.01372 0.02674 0.02250 -0.01768 0.02581 14 1PY 0.01056 0.00657 0.00137 0.01918 -0.00201 15 1PZ -0.01077 -0.01962 0.02072 -0.04255 0.00552 16 7 H 1S 0.03671 0.02926 0.03531 0.00063 0.00881 17 8 C 1S -0.01677 -0.00098 -0.00274 0.01356 0.00441 18 1PX -0.00262 0.09242 -0.11447 0.20270 -0.00039 19 1PY 0.00065 -0.00589 -0.00409 -0.02525 0.00257 20 1PZ 0.01143 -0.01111 0.01428 -0.03331 -0.00908 21 9 H 1S -0.00029 0.00620 0.00133 -0.00099 0.02172 22 10 H 1S 0.00661 -0.00572 0.01108 -0.01833 -0.00059 6 7 8 9 10 6 3 H 1S 0.84702 7 4 C 1S -0.01325 1.12695 8 1PX -0.01088 -0.01037 0.94689 9 1PY 0.01090 0.06072 -0.00956 1.03062 10 1PZ 0.00635 0.04638 0.02050 0.02796 0.98844 11 5 H 1S -0.00980 0.59829 -0.22373 0.61914 0.40117 12 6 C 1S 0.05789 0.26116 0.45292 0.01318 -0.24547 13 1PX -0.07550 -0.43879 -0.58212 -0.04308 0.30198 14 1PY -0.01137 -0.04397 -0.06741 0.08446 0.01111 15 1PZ -0.00591 0.04024 0.07578 -0.04100 0.24528 16 7 H 1S -0.01392 -0.02274 -0.02381 0.00295 0.02578 17 8 C 1S -0.00040 -0.01848 -0.04299 0.01483 0.01687 18 1PX -0.01654 -0.01576 -0.09928 0.06458 -0.00679 19 1PY -0.00731 -0.01359 -0.04014 0.00270 0.03743 20 1PZ 0.00457 0.01993 0.05571 -0.01071 -0.03575 21 9 H 1S 0.00052 -0.00378 -0.00348 -0.00127 0.00979 22 10 H 1S 0.00651 0.02068 0.04155 -0.01038 -0.02350 11 12 13 14 15 11 5 H 1S 0.84708 12 6 C 1S -0.04412 1.17527 13 1PX 0.03181 -0.00572 0.95259 14 1PY 0.00518 0.03551 0.03976 1.04984 15 1PZ 0.04791 -0.05887 0.08348 -0.00174 0.92717 16 7 H 1S -0.00894 0.55461 0.34805 0.71535 0.18443 17 8 C 1S 0.04797 0.28010 0.26441 -0.36344 -0.10529 18 1PX 0.06380 -0.01538 -0.00147 0.25166 -0.88829 19 1PY 0.05164 0.41077 0.35676 -0.44679 0.01418 20 1PZ -0.04680 -0.25908 -0.18939 0.26980 0.23337 21 9 H 1S 0.00388 0.00155 -0.00368 0.00488 0.00484 22 10 H 1S -0.01739 -0.04531 -0.03756 0.02594 0.14529 16 17 18 19 20 16 7 H 1S 0.87984 17 8 C 1S -0.01777 1.17873 18 1PX -0.03513 0.11047 1.06789 19 1PY -0.02564 -0.01821 0.02762 1.05148 20 1PZ 0.01344 0.05630 0.10474 0.07955 1.04964 21 9 H 1S 0.05530 0.52483 -0.17304 -0.69741 -0.43391 22 10 H 1S 0.00958 0.61609 0.07905 -0.02086 0.74136 21 22 21 9 H 1S 0.87325 22 10 H 1S 0.01094 0.81294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12478 2 1PX 0.00000 1.08710 3 1PY 0.00000 0.00000 1.06740 4 1PZ 0.00000 0.00000 0.00000 1.07503 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84005 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 0.84702 7 4 C 1S 0.00000 1.12695 8 1PX 0.00000 0.00000 0.94689 9 1PY 0.00000 0.00000 0.00000 1.03062 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98844 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 0.84708 12 6 C 1S 0.00000 1.17527 13 1PX 0.00000 0.00000 0.95259 14 1PY 0.00000 0.00000 0.00000 1.04984 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.92717 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 0.87984 17 8 C 1S 0.00000 1.17873 18 1PX 0.00000 0.00000 1.06789 19 1PY 0.00000 0.00000 0.00000 1.05148 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04964 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 0.87325 22 10 H 1S 0.00000 0.81294 Gross orbital populations: 1 1 1 C 1S 1.12478 2 1PX 1.08710 3 1PY 1.06740 4 1PZ 1.07503 5 2 H 1S 0.84005 6 3 H 1S 0.84702 7 4 C 1S 1.12695 8 1PX 0.94689 9 1PY 1.03062 10 1PZ 0.98844 11 5 H 1S 0.84708 12 6 C 1S 1.17527 13 1PX 0.95259 14 1PY 1.04984 15 1PZ 0.92717 16 7 H 1S 0.87984 17 8 C 1S 1.17873 18 1PX 1.06789 19 1PY 1.05148 20 1PZ 1.04964 21 9 H 1S 0.87325 22 10 H 1S 0.81294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.354309 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.840055 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092898 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847083 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104873 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 0.879838 0.000000 0.000000 0.000000 8 C 0.000000 4.347730 0.000000 0.000000 9 H 0.000000 0.000000 0.873247 0.000000 10 H 0.000000 0.000000 0.000000 0.812944 Mulliken charges: 1 1 C -0.354309 2 H 0.159945 3 H 0.152977 4 C -0.092898 5 H 0.152917 6 C -0.104873 7 H 0.120162 8 C -0.347730 9 H 0.126753 10 H 0.187056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041387 4 C 0.060018 6 C 0.015289 8 C -0.033921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1361 Y= 0.1469 Z= 0.8984 Tot= 1.4558 N-N= 7.029712817830D+01 E-N=-1.139115316255D+02 KE=-1.286662495294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.022772 -0.998327 2 O -0.909247 -0.895947 3 O -0.791366 -0.783560 4 O -0.685962 -0.677166 5 O -0.602510 -0.561831 6 O -0.526894 -0.479348 7 O -0.516679 -0.494204 8 O -0.471748 -0.438685 9 O -0.461597 -0.432865 10 O -0.401966 -0.371156 11 O -0.297711 -0.300223 12 V -0.053211 -0.312255 13 V 0.031411 -0.228815 14 V 0.141843 -0.164326 15 V 0.157088 -0.161148 16 V 0.192052 -0.150285 17 V 0.204433 -0.202205 18 V 0.217003 -0.198911 19 V 0.223308 -0.208792 20 V 0.228693 -0.189375 21 V 0.232261 -0.204314 22 V 0.242260 -0.202323 Total kinetic energy from orbitals=-1.286662495294D+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 0.012802143 0.029630978 -0.000021470 2 1 -0.004215370 -0.007471389 -0.001940069 3 1 -0.004427755 -0.006918561 0.002202526 4 6 0.037283100 -0.061113000 -0.035265623 5 1 0.008275312 0.011094391 -0.001251512 6 6 -0.027750675 0.003889693 0.134084833 7 1 0.010113729 0.007391711 -0.013955810 8 6 -0.079780469 0.010789992 -0.108206219 9 1 0.007377433 -0.008259843 0.003824431 10 1 0.040322553 0.020966028 0.020528913 ------------------------------------------------------------------- Cartesian Forces: Max 0.134084833 RMS 0.039867691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090274584 RMS 0.026359631 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 0.00237 0.01463 0.02681 0.02681 Eigenvalues --- 0.03513 0.05087 0.11701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23482 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-9.82501486D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.10708255 RMS(Int)= 0.02181750 Iteration 2 RMS(Cart)= 0.02361611 RMS(Int)= 0.00514971 Iteration 3 RMS(Cart)= 0.00106211 RMS(Int)= 0.00505615 Iteration 4 RMS(Cart)= 0.00001119 RMS(Int)= 0.00505615 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00505615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00438 0.00000 0.00627 0.00627 2.02828 R2 2.02201 0.00443 0.00000 0.00635 0.00635 2.02835 R3 2.56096 -0.01529 0.00000 -0.01617 -0.01617 2.54479 R4 2.02201 0.00550 0.00000 0.00788 0.00788 2.02988 R5 2.91018 -0.04972 0.00000 -0.08745 -0.08745 2.82273 R6 2.02201 0.01037 0.00000 0.01486 0.01486 2.03686 R7 2.91018 -0.09027 0.00000 -0.15879 -0.15879 2.75139 R8 2.02201 0.00729 0.00000 0.01045 0.01045 2.03246 R9 2.02201 -0.00160 0.00000 -0.00229 -0.00229 2.01972 A1 2.09241 -0.00964 0.00000 -0.02516 -0.02517 2.06725 A2 2.09836 0.00528 0.00000 0.01379 0.01379 2.11215 A3 2.09241 0.00435 0.00000 0.01137 0.01137 2.10378 A4 2.09836 0.00485 0.00000 0.01660 0.01660 2.11495 A5 2.09241 0.01599 0.00000 0.03389 0.03389 2.12630 A6 2.09241 -0.02084 0.00000 -0.05048 -0.05049 2.04193 A7 1.91063 0.00976 0.00000 0.07542 0.06691 1.97754 A8 1.91063 0.05034 0.00000 0.12019 0.11261 2.02325 A9 1.91063 -0.00563 0.00000 0.02722 0.01619 1.92682 A10 1.91063 0.01715 0.00000 0.06781 0.05717 1.96780 A11 1.91063 0.04689 0.00000 0.14549 0.13527 2.04590 A12 1.91063 0.00412 0.00000 0.05682 0.04166 1.95230 D1 3.14159 -0.00142 0.00000 -0.00748 -0.00745 3.13414 D2 0.00000 -0.00197 0.00000 -0.01079 -0.01082 -0.01082 D3 0.00000 -0.00165 0.00000 -0.00876 -0.00873 -0.00873 D4 3.14159 -0.00221 0.00000 -0.01207 -0.01210 3.12950 D5 3.13965 -0.01485 0.00000 -0.07604 -0.07936 3.06029 D6 -1.04914 0.01506 0.00000 0.07708 0.08035 -0.96879 D7 -0.00194 -0.01540 0.00000 -0.07934 -0.08260 -0.08454 D8 2.09246 0.01451 0.00000 0.07379 0.07711 2.16957 D9 1.39430 -0.01627 0.00000 -0.11679 -0.11254 1.28176 D10 -0.70009 -0.06053 0.00000 -0.31700 -0.32270 -1.02279 D11 -2.79449 0.02306 0.00000 0.06585 0.07154 -2.72294 D12 1.39430 -0.02120 0.00000 -0.13436 -0.13861 1.25569 Item Value Threshold Converged? Maximum Force 0.090275 0.000450 NO RMS Force 0.026360 0.000300 NO Maximum Displacement 0.536304 0.001800 NO RMS Displacement 0.122497 0.001200 NO Predicted change in Energy=-5.651040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.628405 -0.579296 -0.042511 2 1 0 -3.121800 -1.524743 -0.003803 3 1 0 -4.699769 -0.575646 -0.107815 4 6 0 -2.941002 0.578195 -0.008793 5 1 0 -3.444913 1.525743 -0.054216 6 6 0 -1.451317 0.606901 0.097150 7 1 0 -1.038306 1.600418 0.032851 8 6 0 -0.879840 -0.107945 1.229521 9 1 0 -0.923557 -1.176136 1.111955 10 1 0 -1.187427 0.197788 2.206365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073320 0.000000 3 H 1.073358 1.844339 0.000000 4 C 1.346642 2.110701 2.105806 0.000000 5 H 2.113054 3.067965 2.448137 1.074168 0.000000 6 C 2.483200 2.710094 3.463072 1.493723 2.200365 7 H 3.386066 3.756184 4.261613 2.160306 2.409339 8 C 3.065102 2.924858 4.074196 2.500520 3.300987 9 H 3.000869 2.489722 4.013503 2.898938 3.875222 10 H 3.408765 3.404960 4.276702 2.850730 3.459759 6 7 8 9 10 6 C 0.000000 7 H 1.077862 0.000000 8 C 1.455972 2.091802 0.000000 9 H 2.118392 2.981088 1.075531 0.000000 10 H 2.164671 2.591095 1.068787 1.776241 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 -1.500065 -0.493625 -0.054389 2 1 0 -1.149384 -1.371094 -0.563396 3 1 0 -2.509495 -0.483268 0.310361 4 6 0 -0.696234 0.571559 0.126398 5 1 0 -1.046606 1.453617 0.629439 6 6 0 0.717516 0.582403 -0.355683 7 1 0 1.210412 1.529858 -0.210185 8 6 0 1.560124 -0.506120 0.118645 9 1 0 1.330242 -1.445438 -0.352102 10 1 0 1.676786 -0.608974 1.176056 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4826275 5.7888883 4.7587062 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 70.5014638171 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.015815 -0.010516 -0.002868 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.160966333838 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0124 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 0.006129979 0.017914305 0.000688570 2 1 -0.003491422 -0.005345676 -0.001842861 3 1 -0.003185521 -0.005650440 0.001994043 4 6 0.025474378 -0.044614549 -0.032427045 5 1 0.003537653 0.008914938 -0.000610140 6 6 -0.001869743 0.009201725 0.103473503 7 1 0.002999396 0.008924213 -0.010642786 8 6 -0.071794747 0.001178603 -0.072311331 9 1 0.001027683 -0.006632241 0.005009538 10 1 0.041172343 0.016109125 0.006668509 ------------------------------------------------------------------- Cartesian Forces: Max 0.103473503 RMS 0.030377284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064004732 RMS 0.019222645 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= -5.86D-02 DEPred=-5.65D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 5.0454D-01 1.4889D+00 Trust test= 1.04D+00 RLast= 4.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.523 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.83842. Iteration 1 RMS(Cart)= 0.13858394 RMS(Int)= 0.07064630 Iteration 2 RMS(Cart)= 0.06568730 RMS(Int)= 0.02464827 Iteration 3 RMS(Cart)= 0.00891298 RMS(Int)= 0.02325144 Iteration 4 RMS(Cart)= 0.00026507 RMS(Int)= 0.02325085 Iteration 5 RMS(Cart)= 0.00000955 RMS(Int)= 0.02325085 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.02325085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00299 0.01153 0.00000 0.01153 2.03982 R2 2.02835 0.00304 0.01167 0.00000 0.01167 2.04002 R3 2.54479 -0.00569 -0.02973 0.00000 -0.02973 2.51506 R4 2.02988 0.00623 0.01448 0.00000 0.01448 2.04436 R5 2.82273 -0.02555 -0.16077 0.00000 -0.16077 2.66196 R6 2.03686 0.01001 0.02731 0.00000 0.02731 2.06418 R7 2.75139 -0.06400 -0.29192 0.00000 -0.29192 2.45947 R8 2.03246 0.00600 0.01921 0.00000 0.01921 2.05167 R9 2.01972 -0.00115 -0.00421 0.00000 -0.00421 2.01550 A1 2.06725 -0.00769 -0.04626 0.00000 -0.04627 2.02098 A2 2.11215 0.00386 0.02536 0.00000 0.02536 2.13751 A3 2.10378 0.00383 0.02090 0.00000 0.02090 2.12469 A4 2.11495 0.00157 0.03051 0.00000 0.03050 2.14545 A5 2.12630 0.01164 0.06230 0.00000 0.06229 2.18859 A6 2.04193 -0.01321 -0.09281 0.00000 -0.09282 1.94911 A7 1.97754 0.00140 0.12301 0.00000 0.08317 2.06072 A8 2.02325 0.03452 0.20703 0.00000 0.16673 2.18998 A9 1.92682 -0.00424 0.02976 0.00000 -0.01790 1.90892 A10 1.96780 0.00986 0.10509 0.00000 0.04457 2.01237 A11 2.04590 0.03009 0.24868 0.00000 0.18956 2.23546 A12 1.95230 -0.00240 0.07659 0.00000 0.01185 1.96414 D1 3.13414 -0.00088 -0.01370 0.00000 -0.01357 3.12057 D2 -0.01082 -0.00202 -0.01990 0.00000 -0.02004 -0.03086 D3 -0.00873 -0.00130 -0.01604 0.00000 -0.01591 -0.02464 D4 3.12950 -0.00244 -0.02224 0.00000 -0.02237 3.10712 D5 3.06029 -0.01338 -0.14591 0.00000 -0.15781 2.90248 D6 -0.96879 0.01463 0.14771 0.00000 0.15932 -0.80947 D7 -0.08454 -0.01445 -0.15185 0.00000 -0.16346 -0.24800 D8 2.16957 0.01357 0.14176 0.00000 0.15367 2.32324 D9 1.28176 -0.01512 -0.20690 0.00000 -0.19414 1.08762 D10 -1.02279 -0.05297 -0.59326 0.00000 -0.60129 -1.62409 D11 -2.72294 0.01409 0.13153 0.00000 0.13956 -2.58338 D12 1.25569 -0.02376 -0.25483 0.00000 -0.26759 0.98810 Item Value Threshold Converged? Maximum Force 0.064005 0.000450 NO RMS Force 0.019223 0.000300 NO Maximum Displacement 0.820506 0.001800 NO RMS Displacement 0.187338 0.001200 NO Predicted change in Energy=-6.752981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.664432 -0.592307 -0.096873 2 1 0 -3.216593 -1.569134 0.005137 3 1 0 -4.727796 -0.580136 -0.282611 4 6 0 -2.958253 0.531404 0.002660 5 1 0 -3.395901 1.513490 -0.117055 6 6 0 -1.579581 0.606671 0.281736 7 1 0 -1.072516 1.559543 0.114182 8 6 0 -0.961417 -0.052498 1.218355 9 1 0 -0.986612 -1.133351 1.119044 10 1 0 -0.753234 0.261595 2.216129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079424 0.000000 3 H 1.079533 1.828838 0.000000 4 C 1.330910 2.116366 2.109072 0.000000 5 H 2.122945 3.090251 2.486890 1.081831 0.000000 6 C 2.434644 2.736867 3.411488 1.408646 2.068906 7 H 3.375356 3.794414 4.254027 2.150700 2.335318 8 C 3.054097 2.976223 4.088632 2.409608 3.187844 9 H 2.990300 2.530516 4.033254 2.811599 3.786605 10 H 3.814996 3.782617 4.769628 3.135977 3.740946 6 7 8 9 10 6 C 0.000000 7 H 1.092316 0.000000 8 C 1.301494 1.957094 0.000000 9 H 2.019993 2.875553 1.085699 0.000000 10 H 2.131620 2.490942 1.066558 1.789954 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 -1.532927 -0.457630 -0.015894 2 1 0 -1.252557 -1.423987 -0.406666 3 1 0 -2.562310 -0.356581 0.293219 4 6 0 -0.669356 0.549968 0.085660 5 1 0 -0.946826 1.526912 0.458419 6 6 0 0.695952 0.492028 -0.256188 7 1 0 1.244008 1.432743 -0.344751 8 6 0 1.519608 -0.457322 0.081767 9 1 0 1.275820 -1.442349 -0.304278 10 1 0 2.162205 -0.499002 0.931989 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9857714 5.8362304 4.8305412 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.3889345564 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 0.023534 -0.012438 0.006291 Ang= 3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109213129595 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0083 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 -0.008495145 -0.003983001 -0.000710504 2 1 -0.002117143 -0.001736423 -0.001439216 3 1 -0.000959491 -0.003372596 0.001472152 4 6 -0.025569752 -0.016352975 -0.037301337 5 1 -0.007882204 0.006683900 -0.001422813 6 6 0.018406603 0.072389939 -0.004395806 7 1 -0.006510182 0.019161350 -0.008696288 8 6 0.006374580 -0.073022576 0.044888890 9 1 -0.005824280 -0.009673014 0.012908599 10 1 0.032577013 0.009905396 -0.005303677 ------------------------------------------------------------------- Cartesian Forces: Max 0.073022576 RMS 0.024143450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090377586 RMS 0.021002179 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00829 0.01513 0.01589 Eigenvalues --- 0.02681 0.02681 0.14793 0.15013 0.16000 Eigenvalues --- 0.16000 0.16001 0.16084 0.20420 0.22104 Eigenvalues --- 0.28476 0.35898 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.47690 0.54063 RFO step: Lambda=-6.38658591D-02 EMin= 2.36149967D-03 Quartic linear search produced a step of 0.02367. Iteration 1 RMS(Cart)= 0.12410970 RMS(Int)= 0.06387615 Iteration 2 RMS(Cart)= 0.05391968 RMS(Int)= 0.01316348 Iteration 3 RMS(Cart)= 0.01174093 RMS(Int)= 0.00553421 Iteration 4 RMS(Cart)= 0.00029884 RMS(Int)= 0.00552672 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00552672 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00552672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03982 0.00056 0.00027 -0.00021 0.00007 2.03988 R2 2.04002 0.00065 0.00028 -0.00006 0.00022 2.04024 R3 2.51506 0.01387 -0.00070 0.02260 0.02190 2.53695 R4 2.04436 0.00941 0.00034 0.01605 0.01640 2.06076 R5 2.66196 0.05287 -0.00381 0.12866 0.12486 2.78681 R6 2.06418 0.01503 0.00065 0.02419 0.02484 2.08902 R7 2.45947 0.09038 -0.00691 0.20027 0.19336 2.65283 R8 2.05167 0.00858 0.00045 0.01282 0.01327 2.06494 R9 2.01550 0.00431 -0.00010 0.00719 0.00709 2.02259 A1 2.02098 -0.00425 -0.00109 -0.01310 -0.01420 2.00679 A2 2.13751 0.00154 0.00060 0.00405 0.00465 2.14216 A3 2.12469 0.00271 0.00049 0.00904 0.00953 2.13422 A4 2.14545 -0.00668 0.00072 -0.02342 -0.02273 2.12272 A5 2.18859 0.00420 0.00147 0.00707 0.00850 2.19709 A6 1.94911 0.00247 -0.00220 0.01622 0.01398 1.96309 A7 2.06072 -0.01243 0.00197 -0.01052 -0.01981 2.04091 A8 2.18998 0.01175 0.00395 0.04676 0.04055 2.23054 A9 1.90892 0.00910 -0.00042 0.07822 0.06805 1.97697 A10 2.01237 0.01070 0.00105 0.06575 0.05242 2.06478 A11 2.23546 0.00345 0.00449 0.03514 0.02525 2.26072 A12 1.96414 -0.00738 0.00028 0.00246 -0.01173 1.95242 D1 3.12057 -0.00020 -0.00032 -0.00120 -0.00160 3.11897 D2 -0.03086 -0.00168 -0.00047 -0.01914 -0.01954 -0.05040 D3 -0.02464 -0.00060 -0.00038 -0.00566 -0.00612 -0.03076 D4 3.10712 -0.00207 -0.00053 -0.02361 -0.02406 3.08306 D5 2.90248 -0.00943 -0.00373 -0.12462 -0.12629 2.77619 D6 -0.80947 0.01063 0.00377 0.14109 0.14297 -0.66650 D7 -0.24800 -0.01081 -0.00387 -0.14102 -0.14300 -0.39100 D8 2.32324 0.00925 0.00364 0.12469 0.12626 2.44950 D9 1.08762 -0.01633 -0.00459 -0.24680 -0.25405 0.83356 D10 -1.62409 -0.03428 -0.01423 -0.54577 -0.56393 -2.18801 D11 -2.58338 -0.00378 0.00330 -0.02382 -0.01659 -2.59998 D12 0.98810 -0.02173 -0.00633 -0.32279 -0.32647 0.66163 Item Value Threshold Converged? Maximum Force 0.090378 0.000450 NO RMS Force 0.021002 0.000300 NO Maximum Displacement 0.734263 0.001800 NO RMS Displacement 0.171076 0.001200 NO Predicted change in Energy=-5.241210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.717178 -0.594519 -0.162399 2 1 0 -3.263869 -1.564887 -0.027758 3 1 0 -4.768464 -0.612447 -0.407588 4 6 0 -3.031890 0.551968 -0.027317 5 1 0 -3.503222 1.522155 -0.187907 6 6 0 -1.617396 0.671585 0.372295 7 1 0 -1.098847 1.610240 0.103821 8 6 0 -0.925391 -0.091040 1.326357 9 1 0 -1.025399 -1.178629 1.291879 10 1 0 -0.364679 0.230851 2.179322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079459 0.000000 3 H 1.079649 1.820774 0.000000 4 C 1.342497 2.129528 2.125126 0.000000 5 H 2.127613 3.100446 2.491109 1.090507 0.000000 6 C 2.509581 2.805837 3.490871 1.474717 2.143276 7 H 3.433292 3.845265 4.320644 2.207667 2.423610 8 C 3.203741 3.078040 4.248251 2.585194 3.397147 9 H 3.114769 2.627049 4.149613 2.959941 3.952671 10 H 4.171827 4.062164 5.176541 3.476548 4.137837 6 7 8 9 10 6 C 0.000000 7 H 1.105461 0.000000 8 C 1.403817 2.102150 0.000000 9 H 2.149276 3.032271 1.092721 0.000000 10 H 2.242520 2.597965 1.070309 1.791853 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 -1.578781 -0.502474 -0.023651 2 1 0 -1.250989 -1.465904 -0.383633 3 1 0 -2.621792 -0.448732 0.249994 4 6 0 -0.753519 0.550704 0.086160 5 1 0 -1.108760 1.521812 0.432511 6 6 0 0.693722 0.548060 -0.197171 7 1 0 1.164576 1.525840 -0.407616 8 6 0 1.623055 -0.466695 0.080889 9 1 0 1.369378 -1.492254 -0.198247 10 1 0 2.540721 -0.418326 0.629625 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0655850 5.3058364 4.3576307 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 69.9008587431 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.002731 -0.004165 -0.015958 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.775542370429E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0060 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 0.006898942 0.010852806 0.002309740 2 1 -0.001089767 -0.000620208 -0.000480807 3 1 0.000241433 -0.001584637 0.000058338 4 6 0.016820856 -0.020039147 -0.008510422 5 1 -0.000819072 0.000913331 -0.000223167 6 6 0.033104729 -0.011492564 0.059518660 7 1 -0.010725414 0.000613685 0.002708810 8 6 -0.048311286 0.008528602 -0.049279653 9 1 -0.009158225 0.005268111 0.008558457 10 1 0.013037805 0.007560021 -0.014659957 ------------------------------------------------------------------- Cartesian Forces: Max 0.059518660 RMS 0.019398393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071142598 RMS 0.014291288 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.17D-02 DEPred=-5.24D-02 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-01 DXNew= 8.4853D-01 2.3794D+00 Trust test= 6.04D-01 RLast= 7.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00259 0.00334 0.01553 0.01630 Eigenvalues --- 0.02682 0.02693 0.15016 0.15140 0.15916 Eigenvalues --- 0.15999 0.16000 0.16090 0.20360 0.22042 Eigenvalues --- 0.27743 0.36161 0.37175 0.37217 0.37230 Eigenvalues --- 0.37230 0.37231 0.53158 0.66221 RFO step: Lambda=-3.76515322D-02 EMin= 2.36800674D-03 Quartic linear search produced a step of 0.07852. Iteration 1 RMS(Cart)= 0.09889589 RMS(Int)= 0.07297848 Iteration 2 RMS(Cart)= 0.07305083 RMS(Int)= 0.01387293 Iteration 3 RMS(Cart)= 0.01393757 RMS(Int)= 0.00162899 Iteration 4 RMS(Cart)= 0.00034440 RMS(Int)= 0.00159321 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00159321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03988 0.00004 0.00001 -0.00002 -0.00001 2.03987 R2 2.04024 -0.00022 0.00002 -0.00052 -0.00050 2.03974 R3 2.53695 -0.01066 0.00172 -0.01775 -0.01603 2.52092 R4 2.06076 0.00120 0.00129 0.00021 0.00149 2.06225 R5 2.78681 -0.01845 0.00980 -0.04544 -0.03564 2.75117 R6 2.08902 -0.00517 0.00195 -0.01221 -0.01026 2.07876 R7 2.65283 -0.07114 0.01518 -0.15460 -0.13942 2.51341 R8 2.06494 -0.00468 0.00104 -0.00970 -0.00866 2.05629 R9 2.02259 -0.00258 0.00056 -0.00470 -0.00414 2.01845 A1 2.00679 -0.00198 -0.00111 -0.00482 -0.00594 2.00085 A2 2.14216 0.00072 0.00037 0.00149 0.00185 2.14401 A3 2.13422 0.00126 0.00075 0.00335 0.00410 2.13831 A4 2.12272 0.00074 -0.00178 -0.00004 -0.00184 2.12088 A5 2.19709 -0.00218 0.00067 -0.00913 -0.00848 2.18861 A6 1.96309 0.00144 0.00110 0.00898 0.01006 1.97314 A7 2.04091 -0.00113 -0.00156 0.00627 0.00011 2.04102 A8 2.23054 -0.00770 0.00318 -0.02272 -0.02397 2.20656 A9 1.97697 0.01014 0.00534 0.05125 0.05230 2.02927 A10 2.06478 0.00634 0.00412 0.02814 0.03019 2.09497 A11 2.26072 -0.01094 0.00198 -0.04984 -0.04993 2.21079 A12 1.95242 0.00483 -0.00092 0.02777 0.02479 1.97720 D1 3.11897 -0.00005 -0.00013 0.00237 0.00223 3.12120 D2 -0.05040 -0.00035 -0.00153 -0.00690 -0.00841 -0.05881 D3 -0.03076 0.00018 -0.00048 0.00480 0.00430 -0.02646 D4 3.08306 -0.00012 -0.00189 -0.00447 -0.00634 3.07672 D5 2.77619 -0.00336 -0.00992 -0.07158 -0.08039 2.69580 D6 -0.66650 0.00398 0.01123 0.08477 0.09494 -0.57156 D7 -0.39100 -0.00364 -0.01123 -0.08022 -0.09039 -0.48138 D8 2.44950 0.00370 0.00991 0.07613 0.08494 2.53444 D9 0.83356 -0.01461 -0.01995 -0.40293 -0.42418 0.40939 D10 -2.18801 -0.01770 -0.04428 -0.47433 -0.51995 -2.70796 D11 -2.59998 -0.00899 -0.00130 -0.25729 -0.25726 -2.85724 D12 0.66163 -0.01208 -0.02563 -0.32869 -0.35303 0.30860 Item Value Threshold Converged? Maximum Force 0.071143 0.000450 NO RMS Force 0.014291 0.000300 NO Maximum Displacement 0.575102 0.001800 NO RMS Displacement 0.169995 0.001200 NO Predicted change in Energy=-2.992047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652739 -0.603080 -0.172722 2 1 0 -3.172104 -1.559813 -0.035365 3 1 0 -4.692608 -0.658518 -0.456740 4 6 0 -3.017528 0.557157 0.000337 5 1 0 -3.519608 1.512284 -0.162689 6 6 0 -1.642726 0.706189 0.455560 7 1 0 -1.114777 1.623213 0.154882 8 6 0 -1.002412 -0.089100 1.307924 9 1 0 -1.329730 -1.117923 1.443709 10 1 0 -0.172103 0.174870 1.925810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079452 0.000000 3 H 1.079382 1.817092 0.000000 4 C 1.334013 2.122906 2.119594 0.000000 5 H 2.119573 3.094310 2.484910 1.091297 0.000000 6 C 2.479733 2.777548 3.463596 1.455857 2.134176 7 H 3.391895 3.794792 4.287336 2.186509 2.428244 8 C 3.079078 2.945333 4.129870 2.487594 3.326171 9 H 2.876506 2.403595 3.889950 2.781704 3.780750 10 H 4.138100 3.981876 5.177455 3.456882 4.166088 6 7 8 9 10 6 C 0.000000 7 H 1.100032 0.000000 8 C 1.330042 2.067401 0.000000 9 H 2.098044 3.036627 1.088141 0.000000 10 H 2.146315 2.474372 1.068118 1.801065 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 -1.540379 -0.482274 -0.047558 2 1 0 -1.207155 -1.447956 -0.396324 3 1 0 -2.591740 -0.428084 0.190709 4 6 0 -0.720118 0.561235 0.086042 5 1 0 -1.083945 1.533405 0.422860 6 6 0 0.717465 0.538581 -0.142785 7 1 0 1.193223 1.491110 -0.419213 8 6 0 1.536163 -0.486260 0.077320 9 1 0 1.145762 -1.501854 0.091682 10 1 0 2.585071 -0.434313 0.272177 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6751358 5.6675626 4.5794234 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 70.7206297207 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000718 0.000649 0.009115 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.533178281286E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0041 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 -0.000120958 0.001064998 0.000197525 2 1 -0.001131102 -0.001385475 -0.000294261 3 1 -0.000080453 -0.001597917 -0.000850479 4 6 -0.001161603 -0.004125889 -0.006453411 5 1 -0.002127411 0.001348626 -0.000915877 6 6 0.012669389 0.017004615 0.004063218 7 1 -0.007078256 0.004105384 -0.000322852 8 6 -0.007781722 -0.019275321 0.001747765 9 1 -0.001857504 0.001948959 0.008112287 10 1 0.008669621 0.000912021 -0.005283917 ------------------------------------------------------------------- Cartesian Forces: Max 0.019275321 RMS 0.006377875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012280684 RMS 0.004478813 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.42D-02 DEPred=-2.99D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 1.4270D+00 2.5114D+00 Trust test= 8.10D-01 RLast= 8.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00250 0.00467 0.01536 0.02054 Eigenvalues --- 0.02681 0.02728 0.13383 0.15115 0.15969 Eigenvalues --- 0.16000 0.16001 0.16068 0.20317 0.21981 Eigenvalues --- 0.27573 0.36041 0.37147 0.37199 0.37225 Eigenvalues --- 0.37230 0.37230 0.52879 0.59151 RFO step: Lambda=-9.01141068D-03 EMin= 2.36757415D-03 Quartic linear search produced a step of 0.34507. Iteration 1 RMS(Cart)= 0.09141631 RMS(Int)= 0.07377451 Iteration 2 RMS(Cart)= 0.06262024 RMS(Int)= 0.02090302 Iteration 3 RMS(Cart)= 0.02096230 RMS(Int)= 0.00193657 Iteration 4 RMS(Cart)= 0.00074489 RMS(Int)= 0.00176891 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00176891 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03987 0.00069 0.00000 0.00199 0.00199 2.04186 R2 2.03974 0.00038 -0.00017 0.00126 0.00108 2.04082 R3 2.52092 0.00243 -0.00553 0.01219 0.00666 2.52758 R4 2.06225 0.00230 0.00052 0.00434 0.00486 2.06711 R5 2.75117 0.00745 -0.01230 0.03145 0.01915 2.77032 R6 2.07876 0.00011 -0.00354 0.00198 -0.00156 2.07720 R7 2.51341 0.01228 -0.04811 0.08847 0.04037 2.55378 R8 2.05629 -0.00027 -0.00299 0.00136 -0.00162 2.05467 R9 2.01845 0.00391 -0.00143 0.01343 0.01200 2.03045 A1 2.00085 -0.00221 -0.00205 -0.01056 -0.01268 1.98817 A2 2.14401 0.00121 0.00064 0.00697 0.00753 2.15154 A3 2.13831 0.00101 0.00141 0.00370 0.00503 2.14335 A4 2.12088 -0.00137 -0.00064 -0.00410 -0.00504 2.11584 A5 2.18861 -0.00005 -0.00293 0.00277 -0.00047 2.18814 A6 1.97314 0.00144 0.00347 0.00286 0.00602 1.97917 A7 2.04102 -0.00480 0.00004 -0.02639 -0.02794 2.01308 A8 2.20656 -0.00367 -0.00827 -0.00680 -0.01660 2.18997 A9 2.02927 0.00874 0.01805 0.03146 0.04805 2.07732 A10 2.09497 0.00694 0.01042 0.02782 0.03278 2.12775 A11 2.21079 -0.00610 -0.01723 -0.01766 -0.04035 2.17044 A12 1.97720 -0.00084 0.00855 -0.01447 -0.01149 1.96571 D1 3.12120 -0.00038 0.00077 -0.02120 -0.02037 3.10083 D2 -0.05881 0.00039 -0.00290 0.03161 0.02865 -0.03016 D3 -0.02646 0.00031 0.00148 0.00259 0.00414 -0.02232 D4 3.07672 0.00108 -0.00219 0.05541 0.05316 3.12987 D5 2.69580 -0.00210 -0.02774 -0.03247 -0.05955 2.63626 D6 -0.57156 0.00113 0.03276 -0.04757 -0.01559 -0.58716 D7 -0.48138 -0.00143 -0.03119 0.01632 -0.01408 -0.49546 D8 2.53444 0.00179 0.02931 0.00123 0.02988 2.56432 D9 0.40939 -0.00799 -0.14637 -0.35775 -0.50440 -0.09501 D10 -2.70796 -0.00851 -0.17942 -0.12260 -0.30324 -3.01120 D11 -2.85724 -0.00563 -0.08877 -0.37639 -0.46394 2.96201 D12 0.30860 -0.00615 -0.12182 -0.14124 -0.26278 0.04582 Item Value Threshold Converged? Maximum Force 0.012281 0.000450 NO RMS Force 0.004479 0.000300 NO Maximum Displacement 0.600181 0.001800 NO RMS Displacement 0.167142 0.001200 NO Predicted change in Energy=-9.506940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636613 -0.610071 -0.216005 2 1 0 -3.137720 -1.564354 -0.126897 3 1 0 -4.664965 -0.682073 -0.537891 4 6 0 -3.034140 0.558679 0.029052 5 1 0 -3.560427 1.507758 -0.108136 6 6 0 -1.648914 0.721110 0.480603 7 1 0 -1.160515 1.656652 0.173220 8 6 0 -0.985408 -0.127445 1.296695 9 1 0 -1.475814 -0.979394 1.761311 10 1 0 -0.011820 0.064416 1.708754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080504 0.000000 3 H 1.079955 1.811025 0.000000 4 C 1.337537 2.131271 2.126142 0.000000 5 H 2.121943 3.101113 2.489990 1.093869 0.000000 6 C 2.491637 2.794449 3.478910 1.465992 2.149258 7 H 3.379437 3.791344 4.272761 2.176419 2.420931 8 C 3.090320 2.953602 4.148789 2.504992 3.358297 9 H 2.952156 2.582525 3.942766 2.791911 3.745179 10 H 4.159177 3.974136 5.220767 3.492866 4.239921 6 7 8 9 10 6 C 0.000000 7 H 1.099208 0.000000 8 C 1.351403 2.115623 0.000000 9 H 2.135858 3.093572 1.087282 0.000000 10 H 2.149343 2.492505 1.074466 1.798772 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 -1.542331 -0.490607 -0.076475 2 1 0 -1.205141 -1.444133 -0.456713 3 1 0 -2.602868 -0.449178 0.123146 4 6 0 -0.728068 0.553563 0.112432 5 1 0 -1.111882 1.515776 0.463690 6 6 0 0.718365 0.555829 -0.126232 7 1 0 1.147588 1.528464 -0.405529 8 6 0 1.545109 -0.497412 0.056712 9 1 0 1.197723 -1.432345 0.489617 10 1 0 2.616128 -0.446824 -0.012834 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2554711 5.5993688 4.5352949 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 70.4672672680 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001774 -0.000399 -0.003512 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485100381810E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 0.003285540 0.004487969 0.000401168 2 1 -0.000530667 -0.000267970 0.000613936 3 1 0.000194241 -0.000567592 -0.000208588 4 6 0.000171255 -0.003352262 -0.001072799 5 1 -0.001410017 -0.000172664 0.000169395 6 6 0.015225796 -0.009086405 0.014563905 7 1 -0.001421681 -0.003385507 -0.003327831 8 6 -0.022458865 0.014922567 -0.000466511 9 1 0.003629768 -0.001787667 -0.005972515 10 1 0.003314630 -0.000790469 -0.004700162 ------------------------------------------------------------------- Cartesian Forces: Max 0.022458865 RMS 0.006857586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022095153 RMS 0.004617971 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.81D-03 DEPred=-9.51D-03 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-01 DXNew= 2.4000D+00 2.4156D+00 Trust test= 5.06D-01 RLast= 8.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00276 0.01163 0.01606 0.02440 Eigenvalues --- 0.02713 0.02730 0.11519 0.15090 0.15979 Eigenvalues --- 0.16000 0.16008 0.16089 0.20209 0.21978 Eigenvalues --- 0.27676 0.36057 0.37043 0.37186 0.37221 Eigenvalues --- 0.37230 0.37231 0.53013 0.64119 RFO step: Lambda=-6.87149438D-03 EMin= 2.36862725D-03 Quartic linear search produced a step of -0.20173. Iteration 1 RMS(Cart)= 0.07339248 RMS(Int)= 0.02821382 Iteration 2 RMS(Cart)= 0.02990926 RMS(Int)= 0.00890000 Iteration 3 RMS(Cart)= 0.00134637 RMS(Int)= 0.00877954 Iteration 4 RMS(Cart)= 0.00001173 RMS(Int)= 0.00877953 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00877953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04186 0.00004 -0.00040 0.00107 0.00067 2.04252 R2 2.04082 -0.00008 -0.00022 -0.00037 -0.00059 2.04023 R3 2.52758 -0.00467 -0.00134 -0.00422 -0.00556 2.52202 R4 2.06711 0.00051 -0.00098 0.00555 0.00457 2.07168 R5 2.77032 -0.00160 -0.00386 0.02043 0.01656 2.78689 R6 2.07720 -0.00258 0.00031 -0.01363 -0.01332 2.06388 R7 2.55378 -0.02210 -0.00814 -0.03655 -0.04469 2.50909 R8 2.05467 -0.00279 0.00033 -0.01268 -0.01235 2.04232 R9 2.03045 0.00106 -0.00242 0.01355 0.01113 2.04158 A1 1.98817 -0.00067 0.00256 -0.01378 -0.01121 1.97696 A2 2.15154 0.00015 -0.00152 0.00645 0.00494 2.15648 A3 2.14335 0.00053 -0.00102 0.00715 0.00614 2.14949 A4 2.11584 0.00007 0.00102 -0.01251 -0.01151 2.10432 A5 2.18814 -0.00261 0.00009 -0.01952 -0.01945 2.16869 A6 1.97917 0.00254 -0.00122 0.03175 0.03051 2.00968 A7 2.01308 -0.00027 0.00564 -0.03393 -0.02994 1.98315 A8 2.18997 -0.00339 0.00335 -0.05529 -0.05362 2.13635 A9 2.07732 0.00384 -0.00969 0.09742 0.08598 2.16329 A10 2.12775 0.00289 -0.00661 0.09367 0.05863 2.18638 A11 2.17044 -0.00220 0.00814 -0.05807 -0.07846 2.09198 A12 1.96571 0.00105 0.00232 0.04080 0.01385 1.97956 D1 3.10083 0.00067 0.00411 0.00191 0.00613 3.10696 D2 -0.03016 0.00062 -0.00578 0.03692 0.03103 0.00087 D3 -0.02232 0.00022 -0.00083 0.01456 0.01384 -0.00848 D4 3.12987 0.00016 -0.01072 0.04958 0.03874 -3.11457 D5 2.63626 -0.00145 0.01201 -0.09372 -0.08001 2.55624 D6 -0.58716 0.00135 0.00315 0.02981 0.03102 -0.55613 D7 -0.49546 -0.00149 0.00284 -0.06089 -0.05612 -0.55158 D8 2.56432 0.00131 -0.00603 0.06264 0.05492 2.61923 D9 -0.09501 0.00431 0.10175 0.04666 0.14393 0.04892 D10 -3.01120 -0.00586 0.06117 -0.39976 -0.33735 2.93464 D11 2.96201 0.00701 0.09359 0.16842 0.26077 -3.06040 D12 0.04582 -0.00315 0.05301 -0.27800 -0.22051 -0.17469 Item Value Threshold Converged? Maximum Force 0.022095 0.000450 NO RMS Force 0.004618 0.000300 NO Maximum Displacement 0.281347 0.001800 NO RMS Displacement 0.097668 0.001200 NO Predicted change in Energy=-5.313289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593364 -0.599441 -0.183619 2 1 0 -3.087193 -1.540974 -0.023746 3 1 0 -4.593383 -0.713701 -0.574180 4 6 0 -3.032184 0.588753 0.049652 5 1 0 -3.579863 1.514903 -0.160435 6 6 0 -1.657784 0.773548 0.551431 7 1 0 -1.166964 1.668871 0.163740 8 6 0 -1.075970 -0.095791 1.369151 9 1 0 -1.514869 -1.023150 1.708839 10 1 0 -0.014760 -0.027740 1.559872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080857 0.000000 3 H 1.079645 1.804430 0.000000 4 C 1.334595 2.131701 2.126710 0.000000 5 H 2.114514 3.098353 2.482959 1.096286 0.000000 6 C 2.484324 2.780476 3.478024 1.474756 2.179621 7 H 3.339657 3.745067 4.238104 2.158406 2.439442 8 C 3.000339 2.841432 4.065778 2.456919 3.347156 9 H 2.842722 2.396287 3.845151 2.766474 3.768302 10 H 4.021568 3.773270 5.097893 3.430113 4.248430 6 7 8 9 10 6 C 0.000000 7 H 1.092159 0.000000 8 C 1.327752 2.139001 0.000000 9 H 2.141995 3.123355 1.080748 0.000000 10 H 2.087712 2.480976 1.080357 1.806477 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 -1.500539 -0.497958 -0.082301 2 1 0 -1.130039 -1.458950 -0.410139 3 1 0 -2.571599 -0.476934 0.051940 4 6 0 -0.719662 0.566986 0.110752 5 1 0 -1.152063 1.527950 0.413108 6 6 0 0.740386 0.574378 -0.096875 7 1 0 1.126161 1.529813 -0.458998 8 6 0 1.493722 -0.499494 0.108572 9 1 0 1.125968 -1.473788 0.397579 10 1 0 2.518129 -0.511562 -0.234377 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5805290 5.8713412 4.6733034 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 70.7959872295 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000153 0.002096 0.000967 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491033508369E-01 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000994761 0.000361615 -0.001081188 2 1 -0.000430610 -0.000204135 0.000530276 3 1 -0.000373477 -0.000060761 0.000260454 4 6 -0.001917069 0.003466048 0.000170057 5 1 0.001073598 -0.000629193 0.001322234 6 6 -0.014783618 0.001710151 -0.007151829 7 1 0.001912105 -0.000527312 0.002498877 8 6 0.015314398 -0.009453093 -0.010377867 9 1 -0.002420892 0.003763846 0.003969407 10 1 0.000630805 0.001572835 0.009859579 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314398 RMS 0.005392243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010746926 RMS 0.003779201 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 5.93D-04 DEPred=-5.31D-03 R=-1.12D-01 Trust test=-1.12D-01 RLast= 5.41D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52922. Iteration 1 RMS(Cart)= 0.05451070 RMS(Int)= 0.00473462 Iteration 2 RMS(Cart)= 0.00421171 RMS(Int)= 0.00223654 Iteration 3 RMS(Cart)= 0.00001301 RMS(Int)= 0.00223650 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00223650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04252 0.00005 -0.00035 0.00000 -0.00035 2.04217 R2 2.04023 0.00026 0.00031 0.00000 0.00031 2.04054 R3 2.52202 -0.00012 0.00294 0.00000 0.00294 2.52496 R4 2.07168 -0.00132 -0.00242 0.00000 -0.00242 2.06926 R5 2.78689 -0.00017 -0.00876 0.00000 -0.00876 2.77812 R6 2.06388 -0.00046 0.00705 0.00000 0.00705 2.07093 R7 2.50909 0.01075 0.02365 0.00000 0.02365 2.53274 R8 2.04232 -0.00100 0.00654 0.00000 0.00654 2.04885 R9 2.04158 0.00246 -0.00589 0.00000 -0.00589 2.03569 A1 1.97696 -0.00021 0.00593 0.00000 0.00593 1.98289 A2 2.15648 0.00038 -0.00262 0.00000 -0.00261 2.15387 A3 2.14949 -0.00015 -0.00325 0.00000 -0.00325 2.14624 A4 2.10432 0.00048 0.00609 0.00000 0.00611 2.11044 A5 2.16869 0.00093 0.01029 0.00000 0.01031 2.17900 A6 2.00968 -0.00140 -0.01615 0.00000 -0.01612 1.99355 A7 1.98315 -0.00019 0.01584 0.00000 0.01630 1.99944 A8 2.13635 0.00665 0.02838 0.00000 0.02882 2.16516 A9 2.16329 -0.00639 -0.04550 0.00000 -0.04508 2.11822 A10 2.18638 -0.00316 -0.03103 0.00000 -0.02366 2.16272 A11 2.09198 0.00773 0.04152 0.00000 0.04889 2.14087 A12 1.97956 -0.00196 -0.00733 0.00000 0.00004 1.97960 D1 3.10696 0.00075 -0.00324 0.00000 -0.00327 3.10368 D2 0.00087 0.00036 -0.01642 0.00000 -0.01639 -0.01552 D3 -0.00848 -0.00013 -0.00732 0.00000 -0.00736 -0.01584 D4 -3.11457 -0.00052 -0.02050 0.00000 -0.02047 -3.13504 D5 2.55624 0.00112 0.04234 0.00000 0.04190 2.59815 D6 -0.55613 -0.00127 -0.01642 0.00000 -0.01591 -0.57204 D7 -0.55158 0.00072 0.02970 0.00000 0.02919 -0.52238 D8 2.61923 -0.00168 -0.02906 0.00000 -0.02862 2.59061 D9 0.04892 -0.00369 -0.07617 0.00000 -0.07572 -0.02680 D10 2.93464 0.00908 0.17853 0.00000 0.17898 3.11361 D11 -3.06040 -0.00647 -0.13801 0.00000 -0.13845 3.08433 D12 -0.17469 0.00630 0.11670 0.00000 0.11624 -0.05844 Item Value Threshold Converged? Maximum Force 0.010747 0.000450 NO RMS Force 0.003779 0.000300 NO Maximum Displacement 0.160183 0.001800 NO RMS Displacement 0.053402 0.001200 NO Predicted change in Energy=-1.920996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.617827 -0.604701 -0.201519 2 1 0 -3.115247 -1.553493 -0.078813 3 1 0 -4.633683 -0.696044 -0.556031 4 6 0 -3.034371 0.573250 0.037881 5 1 0 -3.571042 1.512164 -0.133769 6 6 0 -1.653824 0.745757 0.512831 7 1 0 -1.164278 1.663055 0.166588 8 6 0 -1.028577 -0.112750 1.330358 9 1 0 -1.490331 -1.004754 1.738543 10 1 0 -0.007156 0.022796 1.644637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080671 0.000000 3 H 1.079809 1.807928 0.000000 4 C 1.336152 2.131477 2.126414 0.000000 5 H 2.118466 3.099842 2.486703 1.095007 0.000000 6 C 2.488240 2.787893 3.478623 1.470118 2.163608 7 H 3.361268 3.769971 4.257264 2.168291 2.430122 8 C 3.048422 2.900982 4.110412 2.482802 3.353826 9 H 2.906909 2.498849 3.903977 2.786828 3.764278 10 H 4.103533 3.887827 5.173434 3.471123 4.252321 6 7 8 9 10 6 C 0.000000 7 H 1.095889 0.000000 8 C 1.340268 2.127500 0.000000 9 H 2.143219 3.113608 1.084206 0.000000 10 H 2.124894 2.492791 1.077239 1.806789 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 -1.522996 -0.494973 -0.079477 2 1 0 -1.169130 -1.451959 -0.435572 3 1 0 -2.589057 -0.463617 0.089394 4 6 0 -0.725136 0.559577 0.111956 5 1 0 -1.132788 1.521192 0.440827 6 6 0 0.727777 0.565350 -0.112221 7 1 0 1.135712 1.531388 -0.430552 8 6 0 1.521207 -0.497438 0.080835 9 1 0 1.169815 -1.456694 0.443953 10 1 0 2.580340 -0.475409 -0.114602 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9345847 5.7212130 4.5951295 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 70.6069936291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000418 0.000984 0.000059 Ang= -0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000249 -0.001086 -0.000919 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467096733042E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002199860 0.002575332 -0.000277956 2 1 -0.000473683 -0.000213623 0.000577995 3 1 -0.000054888 -0.000332721 0.000034205 4 6 -0.000603854 -0.000290878 -0.000436178 5 1 -0.000203956 -0.000430663 0.000689610 6 6 0.001411096 -0.005150273 0.005120816 7 1 0.000109048 -0.002211208 -0.000412992 8 6 -0.004018366 0.004117584 -0.005134910 9 1 0.000682516 0.001578852 -0.001736438 10 1 0.000952228 0.000357599 0.001575848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150273 RMS 0.002178547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008219996 RMS 0.001703419 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00264 0.01528 0.01779 0.02678 Eigenvalues --- 0.02701 0.04340 0.12137 0.15090 0.15995 Eigenvalues --- 0.15999 0.16026 0.16076 0.20375 0.21981 Eigenvalues --- 0.27323 0.36096 0.36871 0.37185 0.37221 Eigenvalues --- 0.37230 0.37237 0.52986 0.58533 RFO step: Lambda=-8.26826635D-04 EMin= 2.36708007D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.03677797 RMS(Int)= 0.00872738 Iteration 2 RMS(Cart)= 0.00691859 RMS(Int)= 0.00174197 Iteration 3 RMS(Cart)= 0.00009643 RMS(Int)= 0.00174030 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04217 0.00003 0.00000 0.00028 0.00028 2.04245 R2 2.04054 0.00007 0.00000 0.00025 0.00025 2.04079 R3 2.52496 -0.00258 0.00000 -0.00587 -0.00587 2.51909 R4 2.06926 -0.00038 0.00000 0.00070 0.00070 2.06996 R5 2.77812 -0.00115 0.00000 0.00339 0.00339 2.78151 R6 2.07093 -0.00167 0.00000 -0.00447 -0.00447 2.06646 R7 2.53274 -0.00822 -0.00001 -0.02821 -0.02822 2.50452 R8 2.04885 -0.00224 0.00000 -0.00666 -0.00666 2.04219 R9 2.03569 0.00141 0.00000 0.00512 0.00512 2.04081 A1 1.98289 -0.00044 0.00000 -0.00526 -0.00533 1.97756 A2 2.15387 0.00023 0.00000 0.00252 0.00245 2.15632 A3 2.14624 0.00022 0.00000 0.00315 0.00307 2.14931 A4 2.11044 0.00034 0.00000 -0.00174 -0.00178 2.10866 A5 2.17900 -0.00104 0.00000 -0.00612 -0.00616 2.17285 A6 1.99355 0.00071 0.00000 0.00814 0.00811 2.00167 A7 1.99944 -0.00006 0.00000 -0.00444 -0.00976 1.98968 A8 2.16516 0.00099 -0.00001 0.00053 -0.00480 2.16036 A9 2.11822 -0.00092 0.00001 0.00873 0.00331 2.12153 A10 2.16272 -0.00116 0.00001 0.00207 0.00004 2.16276 A11 2.14087 0.00108 -0.00001 -0.00214 -0.00419 2.13668 A12 1.97960 0.00008 0.00000 0.00019 -0.00186 1.97773 D1 3.10368 0.00072 0.00000 0.03059 0.03057 3.13425 D2 -0.01552 0.00049 0.00000 0.01422 0.01424 -0.00128 D3 -0.01584 0.00006 0.00000 0.00600 0.00598 -0.00986 D4 -3.13504 -0.00017 0.00001 -0.01037 -0.01035 3.13780 D5 2.59815 -0.00021 -0.00001 -0.14253 -0.14198 2.45616 D6 -0.57204 0.00012 0.00000 0.04845 0.04793 -0.52411 D7 -0.52238 -0.00042 -0.00001 -0.15783 -0.15732 -0.67970 D8 2.59061 -0.00010 0.00001 0.03315 0.03260 2.62321 D9 -0.02680 0.00047 0.00002 -0.07055 -0.07057 -0.09737 D10 3.11361 0.00079 -0.00005 0.05651 0.05622 -3.11336 D11 3.08433 0.00083 0.00004 0.13267 0.13295 -3.06590 D12 -0.05844 0.00115 -0.00003 0.25973 0.25974 0.20129 Item Value Threshold Converged? Maximum Force 0.008220 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.121313 0.001800 NO RMS Displacement 0.041417 0.001200 NO Predicted change in Energy=-4.605370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.603278 -0.595898 -0.203149 2 1 0 -3.095581 -1.541237 -0.073728 3 1 0 -4.616918 -0.700725 -0.560665 4 6 0 -3.039543 0.584351 0.054201 5 1 0 -3.593926 1.516481 -0.099552 6 6 0 -1.663630 0.761398 0.546182 7 1 0 -1.138551 1.611775 0.102392 8 6 0 -1.033971 -0.121849 1.307705 9 1 0 -1.498241 -1.011096 1.709657 10 1 0 -0.032697 0.042079 1.677662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080820 0.000000 3 H 1.079941 1.805002 0.000000 4 C 1.333046 2.130172 2.125463 0.000000 5 H 2.114939 3.098170 2.484983 1.095375 0.000000 6 C 2.483140 2.781529 3.476323 1.471913 2.170982 7 H 3.322959 3.715168 4.229224 2.161410 2.465508 8 C 3.018069 2.858891 4.082084 2.468260 3.349308 9 H 2.874439 2.452144 3.869992 2.767959 3.748837 10 H 4.085770 3.867236 5.155283 3.459886 4.244373 6 7 8 9 10 6 C 0.000000 7 H 1.093525 0.000000 8 C 1.325335 2.114040 0.000000 9 H 2.126679 3.097116 1.080682 0.000000 10 H 2.111306 2.483613 1.079949 1.804999 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 -1.510199 -0.494260 -0.085345 2 1 0 -1.145623 -1.454373 -0.422154 3 1 0 -2.577983 -0.475022 0.075091 4 6 0 -0.723703 0.563034 0.116072 5 1 0 -1.142299 1.517980 0.451783 6 6 0 0.733906 0.568740 -0.088552 7 1 0 1.116688 1.490377 -0.535610 8 6 0 1.504025 -0.498624 0.066893 9 1 0 1.149645 -1.448608 0.440816 10 1 0 2.575402 -0.463691 -0.064333 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9580060 5.7991518 4.6486887 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 70.7686773998 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001198 0.000549 -0.000174 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478393088364E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 -0.000611759 -0.001163313 0.000284771 2 1 -0.000054046 -0.000266920 -0.000270381 3 1 0.000018796 -0.000106884 -0.000553080 4 6 -0.001642612 0.003771777 0.002308954 5 1 0.000826431 -0.000217004 0.000298570 6 6 -0.003683618 -0.001285815 -0.020139164 7 1 -0.001273740 0.003787707 0.004566307 8 6 0.003819560 -0.001048007 0.015706559 9 1 0.000304352 -0.000916558 -0.000519952 10 1 0.002296636 -0.002554983 -0.001682584 ------------------------------------------------------------------- Cartesian Forces: Max 0.020139164 RMS 0.005037185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013821605 RMS 0.002897608 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 1.13D-03 DEPred=-4.61D-04 R=-2.45D+00 Trust test=-2.45D+00 RLast= 3.80D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78518. Iteration 1 RMS(Cart)= 0.03313885 RMS(Int)= 0.00185167 Iteration 2 RMS(Cart)= 0.00256173 RMS(Int)= 0.00029308 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00029305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04245 0.00018 -0.00022 0.00000 -0.00022 2.04223 R2 2.04079 0.00018 -0.00020 0.00000 -0.00020 2.04060 R3 2.51909 0.00174 0.00461 0.00000 0.00461 2.52370 R4 2.06996 -0.00064 -0.00055 0.00000 -0.00055 2.06941 R5 2.78151 0.00043 -0.00266 0.00000 -0.00266 2.77885 R6 2.06646 0.00048 0.00351 0.00000 0.00351 2.06997 R7 2.50452 0.01382 0.02216 0.00000 0.02216 2.52668 R8 2.04219 0.00043 0.00523 0.00000 0.00523 2.04742 R9 2.04081 0.00117 -0.00402 0.00000 -0.00402 2.03679 A1 1.97756 -0.00025 0.00419 0.00000 0.00420 1.98176 A2 2.15632 0.00027 -0.00192 0.00000 -0.00191 2.15441 A3 2.14931 -0.00002 -0.00241 0.00000 -0.00240 2.14691 A4 2.10866 0.00036 0.00140 0.00000 0.00140 2.11006 A5 2.17285 0.00060 0.00483 0.00000 0.00484 2.17769 A6 2.00167 -0.00096 -0.00637 0.00000 -0.00637 1.99530 A7 1.98968 -0.00099 0.00766 0.00000 0.00857 1.99825 A8 2.16036 0.00273 0.00377 0.00000 0.00467 2.16504 A9 2.12153 -0.00106 -0.00260 0.00000 -0.00170 2.11983 A10 2.16276 -0.00049 -0.00003 0.00000 0.00031 2.16307 A11 2.13668 0.00189 0.00329 0.00000 0.00364 2.14031 A12 1.97773 -0.00103 0.00146 0.00000 0.00181 1.97954 D1 3.13425 -0.00036 -0.02400 0.00000 -0.02400 3.11025 D2 -0.00128 -0.00002 -0.01118 0.00000 -0.01118 -0.01246 D3 -0.00986 0.00027 -0.00470 0.00000 -0.00469 -0.01455 D4 3.13780 0.00062 0.00812 0.00000 0.00812 -3.13727 D5 2.45616 0.00189 0.11148 0.00000 0.11142 2.56758 D6 -0.52411 -0.00266 -0.03764 0.00000 -0.03758 -0.56169 D7 -0.67970 0.00221 0.12352 0.00000 0.12346 -0.55624 D8 2.62321 -0.00234 -0.02560 0.00000 -0.02553 2.59768 D9 -0.09737 0.00334 0.05541 0.00000 0.05546 -0.04191 D10 -3.11336 -0.00048 -0.04414 0.00000 -0.04408 3.12575 D11 -3.06590 -0.00159 -0.10439 0.00000 -0.10445 3.11284 D12 0.20129 -0.00540 -0.20394 0.00000 -0.20399 -0.00270 Item Value Threshold Converged? Maximum Force 0.013822 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.095266 0.001800 NO RMS Displacement 0.032697 0.001200 NO Predicted change in Energy=-1.101928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.615172 -0.602864 -0.202143 2 1 0 -3.111680 -1.551012 -0.077931 3 1 0 -4.630520 -0.696900 -0.557493 4 6 0 -3.035763 0.575500 0.041298 5 1 0 -3.576020 1.513136 -0.126552 6 6 0 -1.656262 0.748728 0.520201 7 1 0 -1.158154 1.652481 0.152805 8 6 0 -1.029511 -0.114922 1.325821 9 1 0 -1.491161 -1.006540 1.732955 10 1 0 -0.012093 0.027673 1.651744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080703 0.000000 3 H 1.079837 1.807309 0.000000 4 C 1.335485 2.131204 2.126218 0.000000 5 H 2.117712 3.099513 2.486350 1.095086 0.000000 6 C 2.487150 2.786541 3.478143 1.470504 2.165198 7 H 3.354029 3.759238 4.252228 2.167427 2.437937 8 C 3.042763 2.892802 4.105221 2.480268 3.353307 9 H 2.901548 2.490349 3.898411 2.783945 3.762070 10 H 4.100811 3.884773 5.170648 3.469327 4.250943 6 7 8 9 10 6 C 0.000000 7 H 1.095382 0.000000 8 C 1.337060 2.125142 0.000000 9 H 2.139859 3.110974 1.083449 0.000000 10 H 2.122169 2.490035 1.077821 1.806608 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 -1.520604 -0.494817 -0.080794 2 1 0 -1.164480 -1.452542 -0.432728 3 1 0 -2.587068 -0.465944 0.086149 4 6 0 -0.725065 0.560228 0.112894 5 1 0 -1.134974 1.520476 0.443214 6 6 0 0.728905 0.565813 -0.106927 7 1 0 1.132107 1.523552 -0.453374 8 6 0 1.518022 -0.497627 0.077786 9 1 0 1.166791 -1.455267 0.443061 10 1 0 2.580077 -0.471856 -0.104078 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9459868 5.7352700 4.6048774 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 70.6379096755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000110 -0.000080 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001002 -0.000438 0.000094 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466207582816E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001605123 0.001785257 -0.000134473 2 1 -0.000382841 -0.000222976 0.000398071 3 1 -0.000038147 -0.000284259 -0.000092356 4 6 -0.000739108 0.000558692 0.000179073 5 1 0.000023641 -0.000388606 0.000608406 6 6 0.000565970 -0.004457628 -0.000283582 7 1 -0.000314410 -0.001053803 0.000717142 8 6 -0.002495660 0.003269238 -0.000778363 9 1 0.000601041 0.001079181 -0.001493068 10 1 0.001174391 -0.000285097 0.000879150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457628 RMS 0.001330975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801129 RMS 0.001003898 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.01216 0.01610 0.02048 0.02616 Eigenvalues --- 0.02767 0.04482 0.12209 0.14699 0.15830 Eigenvalues --- 0.15999 0.16020 0.16071 0.20329 0.21618 Eigenvalues --- 0.27697 0.35589 0.36192 0.37169 0.37221 Eigenvalues --- 0.37223 0.37230 0.53140 0.58837 RFO step: Lambda=-4.76613418D-04 EMin= 2.20071219D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.04719591 RMS(Int)= 0.00122204 Iteration 2 RMS(Cart)= 0.00197438 RMS(Int)= 0.00024032 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00024031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04223 0.00006 0.00000 0.00059 0.00059 2.04283 R2 2.04060 0.00009 0.00000 0.00079 0.00079 2.04139 R3 2.52370 -0.00167 0.00000 -0.00615 -0.00615 2.51756 R4 2.06941 -0.00044 0.00000 -0.00022 -0.00022 2.06919 R5 2.77885 -0.00092 0.00000 -0.00029 -0.00029 2.77856 R6 2.06997 -0.00125 0.00000 -0.00309 -0.00309 2.06688 R7 2.52668 -0.00380 0.00000 -0.02120 -0.02119 2.50548 R8 2.04742 -0.00171 0.00000 -0.00648 -0.00648 2.04095 R9 2.03679 0.00134 0.00000 0.00625 0.00625 2.04303 A1 1.98176 -0.00040 0.00000 -0.00639 -0.00651 1.97525 A2 2.15441 0.00023 0.00000 0.00341 0.00329 2.15770 A3 2.14691 0.00017 0.00000 0.00337 0.00325 2.15016 A4 2.11006 0.00036 0.00000 0.00126 0.00120 2.11126 A5 2.17769 -0.00072 0.00000 -0.00322 -0.00328 2.17441 A6 1.99530 0.00036 0.00000 0.00227 0.00221 1.99751 A7 1.99825 -0.00024 0.00000 -0.00343 -0.00419 1.99406 A8 2.16504 0.00126 0.00000 0.01453 0.01377 2.17880 A9 2.11983 -0.00100 0.00000 -0.01031 -0.01107 2.10876 A10 2.16307 -0.00103 0.00000 -0.01085 -0.01098 2.15209 A11 2.14031 0.00118 0.00000 0.01742 0.01730 2.15761 A12 1.97954 -0.00014 0.00000 -0.00595 -0.00607 1.97347 D1 3.11025 0.00049 0.00000 0.03788 0.03787 -3.13506 D2 -0.01246 0.00038 0.00000 0.01661 0.01661 0.00414 D3 -0.01455 0.00011 0.00000 0.00698 0.00698 -0.00757 D4 -3.13727 0.00000 0.00000 -0.01429 -0.01428 3.13164 D5 2.56758 0.00024 0.00002 -0.04486 -0.04476 2.52282 D6 -0.56169 -0.00046 -0.00001 -0.11696 -0.11705 -0.67873 D7 -0.55624 0.00013 0.00002 -0.06489 -0.06478 -0.62102 D8 2.59768 -0.00057 0.00000 -0.13698 -0.13707 2.46061 D9 -0.04191 0.00106 0.00001 0.10161 0.10153 0.05962 D10 3.12575 0.00052 -0.00001 0.07033 0.07022 -3.08722 D11 3.11284 0.00031 -0.00002 0.02464 0.02471 3.13755 D12 -0.00270 -0.00023 -0.00004 -0.00665 -0.00659 -0.00929 Item Value Threshold Converged? Maximum Force 0.003801 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.133839 0.001800 NO RMS Displacement 0.047461 0.001200 NO Predicted change in Energy=-2.510453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618821 -0.600357 -0.227070 2 1 0 -3.119787 -1.555161 -0.138116 3 1 0 -4.647153 -0.686298 -0.546603 4 6 0 -3.034175 0.565728 0.043631 5 1 0 -3.583338 1.507803 -0.055727 6 6 0 -1.641965 0.717220 0.491665 7 1 0 -1.141219 1.610663 0.107870 8 6 0 -1.027351 -0.093815 1.341568 9 1 0 -1.484620 -0.983798 1.748119 10 1 0 -0.017907 0.063294 1.695368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081017 0.000000 3 H 1.080256 1.804059 0.000000 4 C 1.332233 2.130383 2.125475 0.000000 5 H 2.115409 3.098937 2.487316 1.094969 0.000000 6 C 2.482045 2.782858 3.475488 1.470351 2.166469 7 H 3.337560 3.741348 4.242162 2.163169 2.449753 8 C 3.071308 2.950134 4.125433 2.479311 3.324257 9 H 2.933124 2.560881 3.918657 2.776226 3.723782 10 H 4.135551 3.950028 5.197907 3.475421 4.226729 6 7 8 9 10 6 C 0.000000 7 H 1.093748 0.000000 8 C 1.325845 2.107183 0.000000 9 H 2.120589 3.088619 1.080022 0.000000 10 H 2.124638 2.485223 1.081126 1.802895 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 -1.535222 -0.480594 -0.088525 2 1 0 -1.203892 -1.433551 -0.476715 3 1 0 -2.594420 -0.452330 0.121839 4 6 0 -0.721327 0.552236 0.125209 5 1 0 -1.103205 1.496937 0.526039 6 6 0 0.725164 0.543472 -0.138460 7 1 0 1.121927 1.496938 -0.498694 8 6 0 1.530782 -0.484046 0.091868 9 1 0 1.183044 -1.441426 0.450962 10 1 0 2.600164 -0.452978 -0.063983 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5387497 5.6456660 4.6029673 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 70.6658233225 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000537 -0.001151 0.000949 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466955833091E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.001139948 -0.002122055 0.000853020 2 1 0.000296951 0.000019805 -0.000632493 3 1 0.000102758 -0.000019114 -0.000614338 4 6 0.000319812 0.000846341 0.000059113 5 1 0.000756547 -0.000000474 -0.000224268 6 6 -0.005021868 0.009508449 -0.004413124 7 1 0.000245596 0.000436971 -0.001414540 8 6 0.004820009 -0.007836795 0.005630352 9 1 -0.000346066 -0.000721789 0.001317990 10 1 -0.000033790 -0.000111339 -0.000561712 ------------------------------------------------------------------- Cartesian Forces: Max 0.009508449 RMS 0.002973579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011455798 RMS 0.002133743 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 DE= 7.48D-05 DEPred=-2.51D-04 R=-2.98D-01 Trust test=-2.98D-01 RLast= 2.41D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56675. Iteration 1 RMS(Cart)= 0.02684679 RMS(Int)= 0.00040623 Iteration 2 RMS(Cart)= 0.00061839 RMS(Int)= 0.00005877 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00005877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04283 0.00007 -0.00034 0.00000 -0.00034 2.04249 R2 2.04139 0.00009 -0.00045 0.00000 -0.00045 2.04094 R3 2.51756 0.00226 0.00348 0.00000 0.00348 2.52104 R4 2.06919 -0.00036 0.00013 0.00000 0.00013 2.06932 R5 2.77856 -0.00002 0.00016 0.00000 0.00016 2.77872 R6 2.06688 0.00097 0.00175 0.00000 0.00175 2.06863 R7 2.50548 0.01146 0.01201 0.00000 0.01201 2.51750 R8 2.04095 0.00124 0.00367 0.00000 0.00367 2.04462 R9 2.04303 -0.00023 -0.00354 0.00000 -0.00354 2.03949 A1 1.97525 0.00001 0.00369 0.00000 0.00372 1.97897 A2 2.15770 -0.00013 -0.00187 0.00000 -0.00184 2.15586 A3 2.15016 0.00013 -0.00184 0.00000 -0.00181 2.14835 A4 2.11126 0.00071 -0.00068 0.00000 -0.00067 2.11059 A5 2.17441 -0.00029 0.00186 0.00000 0.00187 2.17628 A6 1.99751 -0.00042 -0.00125 0.00000 -0.00124 1.99627 A7 1.99406 -0.00001 0.00238 0.00000 0.00256 1.99662 A8 2.17880 -0.00118 -0.00780 0.00000 -0.00762 2.17119 A9 2.10876 0.00125 0.00627 0.00000 0.00646 2.11522 A10 2.15209 0.00087 0.00622 0.00000 0.00625 2.15835 A11 2.15761 -0.00066 -0.00980 0.00000 -0.00977 2.14784 A12 1.97347 -0.00022 0.00344 0.00000 0.00347 1.97694 D1 -3.13506 -0.00084 -0.02146 0.00000 -0.02146 3.12666 D2 0.00414 -0.00034 -0.00941 0.00000 -0.00941 -0.00527 D3 -0.00757 0.00028 -0.00396 0.00000 -0.00396 -0.01153 D4 3.13164 0.00077 0.00809 0.00000 0.00809 3.13973 D5 2.52282 -0.00098 0.02537 0.00000 0.02535 2.54817 D6 -0.67873 0.00029 0.06634 0.00000 0.06636 -0.61238 D7 -0.62102 -0.00052 0.03672 0.00000 0.03669 -0.58433 D8 2.46061 0.00075 0.07768 0.00000 0.07770 2.53832 D9 0.05962 -0.00129 -0.05754 0.00000 -0.05752 0.00210 D10 -3.08722 -0.00106 -0.03980 0.00000 -0.03978 -3.12699 D11 3.13755 0.00001 -0.01401 0.00000 -0.01403 3.12352 D12 -0.00929 0.00025 0.00374 0.00000 0.00371 -0.00557 Item Value Threshold Converged? Maximum Force 0.011456 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.075751 0.001800 NO RMS Displacement 0.026876 0.001200 NO Predicted change in Energy=-1.046072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616568 -0.601914 -0.212893 2 1 0 -3.114709 -1.552976 -0.104111 3 1 0 -4.637806 -0.692454 -0.552474 4 6 0 -3.035133 0.571368 0.042256 5 1 0 -3.579802 1.511248 -0.095813 6 6 0 -1.649911 0.735339 0.507507 7 1 0 -1.150590 1.634644 0.133018 8 6 0 -1.028558 -0.105883 1.332751 9 1 0 -1.488759 -0.996655 1.739429 10 1 0 -0.014500 0.042563 1.671036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080839 0.000000 3 H 1.080019 1.805921 0.000000 4 C 1.334076 2.130866 2.125913 0.000000 5 H 2.116723 3.099330 2.486808 1.095035 0.000000 6 C 2.484947 2.784977 3.477020 1.470438 2.165759 7 H 3.347072 3.751654 4.248053 2.165709 2.443084 8 C 3.054972 2.917306 4.113977 2.479998 3.341370 9 H 2.914610 2.520287 3.906642 2.780353 3.745684 10 H 4.115754 3.912568 5.182587 3.472288 4.241482 6 7 8 9 10 6 C 0.000000 7 H 1.094674 0.000000 8 C 1.332201 2.117470 0.000000 9 H 2.131526 3.101394 1.081964 0.000000 10 H 2.123277 2.488156 1.079253 1.805019 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 -1.526788 -0.488865 -0.084324 2 1 0 -1.181153 -1.444551 -0.452310 3 1 0 -2.590278 -0.460289 0.101715 4 6 0 -0.723554 0.556850 0.118290 5 1 0 -1.121805 1.510739 0.479669 6 6 0 0.727327 0.556412 -0.120731 7 1 0 1.127840 1.512310 -0.473093 8 6 0 1.523539 -0.491858 0.084055 9 1 0 1.173349 -1.449215 0.446656 10 1 0 2.588892 -0.464226 -0.086378 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1953527 5.6967410 4.6038902 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 70.6496158938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000465 0.000394 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 0.000687 -0.000554 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465173551525E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424688 0.000106925 0.000317953 2 1 -0.000079235 -0.000121301 -0.000046884 3 1 0.000028670 -0.000172282 -0.000317238 4 6 -0.000270551 0.000719074 0.000094856 5 1 0.000345022 -0.000233833 0.000245930 6 6 -0.001817727 0.001561614 -0.001822183 7 1 -0.000081739 -0.000411673 -0.000185330 8 6 0.000608797 -0.001547938 0.001738011 9 1 0.000209098 0.000294609 -0.000288557 10 1 0.000632977 -0.000195196 0.000263442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822183 RMS 0.000754181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002652446 RMS 0.000536483 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.01576 0.01802 0.02552 0.02685 Eigenvalues --- 0.02843 0.04487 0.11995 0.14854 0.15886 Eigenvalues --- 0.16006 0.16036 0.16160 0.20808 0.21534 Eigenvalues --- 0.28927 0.35508 0.36469 0.37170 0.37223 Eigenvalues --- 0.37226 0.37230 0.53076 0.76100 RFO step: Lambda=-7.03514928D-05 EMin= 2.06953587D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.03441458 RMS(Int)= 0.00050804 Iteration 2 RMS(Cart)= 0.00078448 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04249 0.00007 0.00000 0.00016 0.00016 2.04265 R2 2.04094 0.00009 0.00000 0.00025 0.00025 2.04119 R3 2.52104 0.00001 0.00000 -0.00090 -0.00090 2.52014 R4 2.06932 -0.00040 0.00000 -0.00156 -0.00156 2.06775 R5 2.77872 -0.00055 0.00000 -0.00413 -0.00413 2.77460 R6 2.06863 -0.00031 0.00000 -0.00185 -0.00185 2.06678 R7 2.51750 0.00265 0.00000 0.00325 0.00325 2.52074 R8 2.04462 -0.00044 0.00000 -0.00233 -0.00233 2.04228 R9 2.03949 0.00065 0.00000 0.00221 0.00221 2.04170 A1 1.97897 -0.00022 0.00000 -0.00147 -0.00148 1.97749 A2 2.15586 0.00006 0.00000 0.00048 0.00048 2.15634 A3 2.14835 0.00015 0.00000 0.00097 0.00097 2.14932 A4 2.11059 0.00052 0.00000 0.00335 0.00334 2.11394 A5 2.17628 -0.00056 0.00000 -0.00342 -0.00342 2.17286 A6 1.99627 0.00004 0.00000 0.00001 0.00000 1.99628 A7 1.99662 -0.00013 0.00000 0.00049 0.00048 1.99710 A8 2.17119 0.00014 0.00000 0.00134 0.00133 2.17252 A9 2.11522 -0.00001 0.00000 -0.00173 -0.00173 2.11349 A10 2.15835 -0.00022 0.00000 -0.00361 -0.00362 2.15473 A11 2.14784 0.00039 0.00000 0.00389 0.00388 2.15172 A12 1.97694 -0.00016 0.00000 -0.00020 -0.00021 1.97673 D1 3.12666 -0.00009 0.00000 -0.00055 -0.00055 3.12611 D2 -0.00527 0.00006 0.00000 0.00685 0.00685 0.00158 D3 -0.01153 0.00018 0.00000 0.00595 0.00595 -0.00558 D4 3.13973 0.00033 0.00000 0.01334 0.01335 -3.13011 D5 2.54817 -0.00029 0.00000 -0.07325 -0.07325 2.47492 D6 -0.61238 -0.00014 0.00000 -0.06746 -0.06746 -0.67984 D7 -0.58433 -0.00015 0.00000 -0.06631 -0.06631 -0.65064 D8 2.53832 0.00000 0.00000 -0.06052 -0.06052 2.47780 D9 0.00210 0.00004 0.00000 0.00586 0.00586 0.00796 D10 -3.12699 -0.00017 0.00000 -0.00177 -0.00177 -3.12876 D11 3.12352 0.00020 0.00000 0.01205 0.01204 3.13557 D12 -0.00557 -0.00002 0.00000 0.00442 0.00441 -0.00116 Item Value Threshold Converged? Maximum Force 0.002652 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.092365 0.001800 NO RMS Displacement 0.034466 0.001200 NO Predicted change in Energy=-3.583729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.615285 -0.600440 -0.225270 2 1 0 -3.104758 -1.550238 -0.150155 3 1 0 -4.638018 -0.690445 -0.560886 4 6 0 -3.040650 0.569502 0.056716 5 1 0 -3.591107 1.509473 -0.046936 6 6 0 -1.650247 0.727285 0.501297 7 1 0 -1.140582 1.603241 0.090066 8 6 0 -1.029564 -0.097206 1.346464 9 1 0 -1.497754 -0.969689 1.779533 10 1 0 -0.008372 0.043795 1.669877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080924 0.000000 3 H 1.080149 1.805223 0.000000 4 C 1.333599 2.130776 2.126143 0.000000 5 H 2.117574 3.099842 2.489942 1.094208 0.000000 6 C 2.480349 2.779768 3.473467 1.468254 2.163172 7 H 3.328634 3.722920 4.232824 2.163328 2.456142 8 C 3.067498 2.942381 4.124422 2.480407 3.329337 9 H 2.939305 2.577440 3.926423 2.778081 3.723487 10 H 4.125099 3.929512 5.191246 3.474675 4.234577 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 C 1.333919 2.117164 0.000000 9 H 2.129991 3.098684 1.080730 0.000000 10 H 2.128024 2.491901 1.080421 1.804836 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 -1.530854 -0.485498 -0.091071 2 1 0 -1.193258 -1.431105 -0.491386 3 1 0 -2.593127 -0.458371 0.102740 4 6 0 -0.722092 0.550992 0.132713 5 1 0 -1.109257 1.495771 0.526140 6 6 0 0.721992 0.551368 -0.132602 7 1 0 1.108772 1.494537 -0.528837 8 6 0 1.531194 -0.485077 0.091703 9 1 0 1.191274 -1.431749 0.486980 10 1 0 2.594155 -0.459788 -0.100091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3454367 5.6555786 4.6082402 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 70.6391190994 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000249 -0.000746 -0.000623 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464766052034E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016337 -0.000356632 -0.000189139 2 1 -0.000011401 -0.000060791 0.000077142 3 1 -0.000040313 -0.000111960 -0.000002774 4 6 -0.001061059 0.000343008 -0.000432705 5 1 -0.000017095 0.000076281 0.000216616 6 6 0.001437220 0.000091762 0.000405499 7 1 0.000004416 0.000284848 -0.000157573 8 6 -0.000036378 -0.000229377 -0.000096666 9 1 -0.000091008 -0.000081528 0.000272325 10 1 -0.000168045 0.000044389 -0.000092725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437220 RMS 0.000374458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197444 RMS 0.000275134 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 13 DE= -4.07D-05 DEPred=-3.58D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0852D-01 Trust test= 1.14D+00 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.01622 0.01938 0.02523 0.02688 Eigenvalues --- 0.02854 0.04781 0.12654 0.14938 0.15833 Eigenvalues --- 0.16026 0.16037 0.16223 0.20192 0.21855 Eigenvalues --- 0.32426 0.36396 0.37144 0.37196 0.37225 Eigenvalues --- 0.37230 0.40109 0.54585 0.75750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.15632487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18194 -0.18194 Iteration 1 RMS(Cart)= 0.03763743 RMS(Int)= 0.00060427 Iteration 2 RMS(Cart)= 0.00085517 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04265 0.00005 0.00003 0.00023 0.00026 2.04291 R2 2.04119 0.00005 0.00004 0.00022 0.00027 2.04145 R3 2.52014 0.00052 -0.00016 0.00059 0.00042 2.52056 R4 2.06775 0.00005 -0.00028 -0.00014 -0.00042 2.06733 R5 2.77460 0.00120 -0.00075 0.00406 0.00331 2.77791 R6 2.06678 0.00029 -0.00034 0.00009 -0.00025 2.06654 R7 2.52074 0.00008 0.00059 -0.00155 -0.00096 2.51979 R8 2.04228 0.00021 -0.00042 -0.00040 -0.00082 2.04146 R9 2.04170 -0.00018 0.00040 0.00036 0.00076 2.04246 A1 1.97749 -0.00008 -0.00027 -0.00143 -0.00170 1.97579 A2 2.15634 -0.00005 0.00009 -0.00005 0.00004 2.15638 A3 2.14932 0.00014 0.00018 0.00150 0.00168 2.15100 A4 2.11394 0.00026 0.00061 0.00238 0.00299 2.11692 A5 2.17286 -0.00034 -0.00062 -0.00316 -0.00379 2.16907 A6 1.99628 0.00008 0.00000 0.00085 0.00085 1.99712 A7 1.99710 0.00003 0.00009 -0.00073 -0.00064 1.99646 A8 2.17252 -0.00036 0.00024 -0.00188 -0.00163 2.17089 A9 2.11349 0.00033 -0.00032 0.00261 0.00229 2.11578 A10 2.15473 0.00015 -0.00066 0.00078 0.00012 2.15485 A11 2.15172 -0.00016 0.00071 -0.00068 0.00002 2.15174 A12 1.97673 0.00000 -0.00004 -0.00010 -0.00014 1.97659 D1 3.12611 0.00011 -0.00010 0.00790 0.00780 3.13391 D2 0.00158 0.00003 0.00125 0.00273 0.00398 0.00556 D3 -0.00558 0.00002 0.00108 0.00439 0.00547 -0.00011 D4 -3.13011 -0.00006 0.00243 -0.00078 0.00165 -3.12845 D5 2.47492 -0.00003 -0.01333 -0.05739 -0.07072 2.40419 D6 -0.67984 -0.00005 -0.01227 -0.05669 -0.06896 -0.74880 D7 -0.65064 -0.00011 -0.01206 -0.06227 -0.07433 -0.72497 D8 2.47780 -0.00013 -0.01101 -0.06156 -0.07257 2.40523 D9 0.00796 -0.00015 0.00107 -0.00349 -0.00243 0.00554 D10 -3.12876 0.00002 -0.00032 -0.00231 -0.00263 -3.13139 D11 3.13557 -0.00018 0.00219 -0.00277 -0.00057 3.13499 D12 -0.00116 -0.00001 0.00080 -0.00158 -0.00078 -0.00194 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.103215 0.001800 NO RMS Displacement 0.037690 0.001200 NO Predicted change in Energy=-1.625532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.613807 -0.599241 -0.241893 2 1 0 -3.094571 -1.546613 -0.202226 3 1 0 -4.640740 -0.689889 -0.564724 4 6 0 -3.044875 0.566756 0.067700 5 1 0 -3.603687 1.505335 0.007683 6 6 0 -1.646184 0.718218 0.493894 7 1 0 -1.128073 1.571680 0.047748 8 6 0 -1.031138 -0.088475 1.359315 9 1 0 -1.509485 -0.937366 1.825795 10 1 0 -0.003776 0.044873 1.667412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081061 0.000000 3 H 1.080291 1.804444 0.000000 4 C 1.333822 2.131117 2.127417 0.000000 5 H 2.119346 3.101233 2.494421 1.093985 0.000000 6 C 2.479642 2.777025 3.474306 1.470006 2.165126 7 H 3.312955 3.695045 4.222399 2.164348 2.476827 8 C 3.081385 2.970242 4.134351 2.480471 3.314385 9 H 2.969484 2.645099 3.947225 2.776815 3.695673 10 H 4.134326 3.947327 5.198437 3.475590 4.224572 6 7 8 9 10 6 C 0.000000 7 H 1.093564 0.000000 8 C 1.333413 2.117952 0.000000 9 H 2.129227 3.098748 1.080294 0.000000 10 H 2.127920 2.493691 1.080822 1.804727 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 -1.537246 -0.480096 -0.098998 2 1 0 -1.209565 -1.414042 -0.533811 3 1 0 -2.596524 -0.457195 0.111794 4 6 0 -0.720591 0.545599 0.146166 5 1 0 -1.093585 1.477469 0.581247 6 6 0 0.720091 0.545010 -0.145986 7 1 0 1.092637 1.475736 -0.582840 8 6 0 1.537749 -0.479314 0.099345 9 1 0 1.210034 -1.412026 0.534874 10 1 0 2.596988 -0.457141 -0.114425 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4895591 5.6047540 4.6098669 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 70.6101592306 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 -0.000825 -0.000082 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464574141763E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128076 0.000157082 0.000065722 2 1 0.000114120 0.000074134 -0.000013169 3 1 0.000057179 0.000059929 0.000040227 4 6 -0.000616718 -0.000412367 0.000032423 5 1 0.000149233 0.000051665 -0.000006674 6 6 0.000502149 0.000145389 -0.000141230 7 1 -0.000053566 0.000313542 -0.000158535 8 6 0.000276968 -0.000172273 -0.000027061 9 1 -0.000201708 -0.000284146 0.000296725 10 1 -0.000355733 0.000067045 -0.000088429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616718 RMS 0.000225388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483105 RMS 0.000198711 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 13 14 DE= -1.92D-05 DEPred=-1.63D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 6.8704D-01 4.3187D-01 Trust test= 1.18D+00 RLast= 1.44D-01 DXMaxT set to 4.32D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.01645 0.01907 0.02605 0.02684 Eigenvalues --- 0.02863 0.04740 0.12657 0.15029 0.15706 Eigenvalues --- 0.16027 0.16131 0.16313 0.19296 0.22199 Eigenvalues --- 0.33580 0.36517 0.37128 0.37224 0.37227 Eigenvalues --- 0.37370 0.40046 0.56055 0.76896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.54652762D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21033 -0.18629 -0.02404 Iteration 1 RMS(Cart)= 0.01558885 RMS(Int)= 0.00010677 Iteration 2 RMS(Cart)= 0.00016619 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04291 -0.00001 0.00006 -0.00004 0.00002 2.04293 R2 2.04145 -0.00007 0.00006 -0.00022 -0.00016 2.04130 R3 2.52056 -0.00040 0.00007 -0.00106 -0.00099 2.51957 R4 2.06733 -0.00003 -0.00013 -0.00020 -0.00033 2.06701 R5 2.77791 0.00013 0.00060 0.00012 0.00072 2.77863 R6 2.06654 0.00028 -0.00010 0.00060 0.00050 2.06704 R7 2.51979 0.00022 -0.00012 0.00022 0.00010 2.51989 R8 2.04146 0.00044 -0.00023 0.00102 0.00079 2.04225 R9 2.04246 -0.00036 0.00021 -0.00085 -0.00064 2.04182 A1 1.97579 0.00012 -0.00039 0.00072 0.00033 1.97611 A2 2.15638 -0.00013 0.00002 -0.00088 -0.00086 2.15552 A3 2.15100 0.00001 0.00038 0.00015 0.00053 2.15152 A4 2.11692 0.00026 0.00071 0.00180 0.00250 2.11943 A5 2.16907 -0.00023 -0.00088 -0.00153 -0.00241 2.16665 A6 1.99712 -0.00004 0.00018 -0.00030 -0.00012 1.99701 A7 1.99646 0.00004 -0.00012 -0.00038 -0.00050 1.99596 A8 2.17089 -0.00048 -0.00031 -0.00241 -0.00272 2.16817 A9 2.11578 0.00045 0.00044 0.00277 0.00321 2.11899 A10 2.15485 0.00010 -0.00006 0.00054 0.00047 2.15532 A11 2.15174 -0.00013 0.00010 -0.00072 -0.00062 2.15112 A12 1.97659 0.00003 -0.00003 0.00017 0.00013 1.97673 D1 3.13391 -0.00006 0.00163 -0.00308 -0.00145 3.13245 D2 0.00556 -0.00003 0.00100 0.00002 0.00102 0.00658 D3 -0.00011 -0.00003 0.00129 -0.00148 -0.00018 -0.00029 D4 -3.12845 0.00001 0.00067 0.00162 0.00229 -3.12616 D5 2.40419 0.00000 -0.01664 -0.01236 -0.02899 2.37520 D6 -0.74880 -0.00006 -0.01613 -0.01409 -0.03021 -0.77901 D7 -0.72497 0.00003 -0.01723 -0.00946 -0.02669 -0.75166 D8 2.40523 -0.00003 -0.01672 -0.01119 -0.02791 2.37732 D9 0.00554 -0.00006 -0.00037 -0.00055 -0.00091 0.00462 D10 -3.13139 0.00010 -0.00060 0.00229 0.00169 -3.12970 D11 3.13499 -0.00014 0.00017 -0.00241 -0.00224 3.13275 D12 -0.00194 0.00003 -0.00006 0.00042 0.00037 -0.00157 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.041749 0.001800 NO RMS Displacement 0.015601 0.001200 NO Predicted change in Energy=-4.066079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.612507 -0.598446 -0.247414 2 1 0 -3.087961 -1.543445 -0.224058 3 1 0 -4.640940 -0.689881 -0.564922 4 6 0 -3.046738 0.565438 0.073467 5 1 0 -3.607502 1.503553 0.029776 6 6 0 -1.644414 0.714296 0.489837 7 1 0 -1.124267 1.559134 0.029231 8 6 0 -1.032508 -0.085756 1.363690 9 1 0 -1.515915 -0.924262 1.844492 10 1 0 -0.003584 0.044649 1.666605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081072 0.000000 3 H 1.080207 1.804578 0.000000 4 C 1.333299 2.130167 2.127169 0.000000 5 H 2.120202 3.101379 2.496560 1.093812 0.000000 6 C 2.477947 2.773242 3.473240 1.470386 2.165247 7 H 3.304999 3.680523 4.216406 2.164551 2.483857 8 C 3.084623 2.978370 4.135854 2.479082 3.306936 9 H 2.979585 2.670883 3.952973 2.774735 3.682692 10 H 4.135379 3.950953 5.198492 3.474204 4.218511 6 7 8 9 10 6 C 0.000000 7 H 1.093829 0.000000 8 C 1.333466 2.120110 0.000000 9 H 2.129901 3.100938 1.080715 0.000000 10 H 2.127330 2.496115 1.080485 1.804875 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 -1.538559 -0.477952 -0.102110 2 1 0 -1.213865 -1.405191 -0.553241 3 1 0 -2.596496 -0.457510 0.115142 4 6 0 -0.719637 0.542912 0.152623 5 1 0 -1.086424 1.469823 0.602876 6 6 0 0.718827 0.542797 -0.152099 7 1 0 1.084251 1.469228 -0.604484 8 6 0 1.539292 -0.477160 0.102180 9 1 0 1.216267 -1.403769 0.554944 10 1 0 2.596729 -0.456157 -0.118800 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5337967 5.5915191 4.6160648 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 70.6094042493 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000339 -0.000089 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464530293895E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160508 -0.000219499 -0.000129421 2 1 0.000071409 -0.000000198 0.000019866 3 1 -0.000000926 0.000036802 0.000074579 4 6 -0.000163365 0.000037120 -0.000054230 5 1 0.000060529 0.000036347 0.000029139 6 6 0.000345046 0.000080216 0.000102886 7 1 -0.000024675 0.000054421 -0.000014766 8 6 0.000157237 0.000102003 -0.000063111 9 1 -0.000119215 -0.000133459 0.000087043 10 1 -0.000165531 0.000006246 -0.000051987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345046 RMS 0.000113822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212021 RMS 0.000086930 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 13 14 15 DE= -4.38D-06 DEPred=-4.07D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 7.2631D-01 1.7225D-01 Trust test= 1.08D+00 RLast= 5.74D-02 DXMaxT set to 4.32D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.01703 0.01939 0.02564 0.02698 Eigenvalues --- 0.02960 0.04649 0.12616 0.14606 0.15006 Eigenvalues --- 0.15960 0.16037 0.16188 0.18770 0.21764 Eigenvalues --- 0.33991 0.36054 0.36702 0.37194 0.37229 Eigenvalues --- 0.37333 0.37686 0.59629 0.78848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-5.07182592D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12302 -0.08834 -0.13318 0.09850 Iteration 1 RMS(Cart)= 0.00139648 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00004 0.00000 0.00009 0.00009 2.04302 R2 2.04130 -0.00002 -0.00003 -0.00007 -0.00010 2.04119 R3 2.51957 0.00021 -0.00002 0.00032 0.00030 2.51987 R4 2.06701 0.00000 0.00010 -0.00018 -0.00008 2.06693 R5 2.77863 0.00021 0.00061 -0.00003 0.00058 2.77921 R6 2.06704 0.00004 0.00024 -0.00015 0.00009 2.06713 R7 2.51989 -0.00006 -0.00034 0.00041 0.00007 2.51996 R8 2.04225 0.00020 0.00030 0.00032 0.00062 2.04287 R9 2.04182 -0.00017 -0.00027 -0.00027 -0.00054 2.04128 A1 1.97611 0.00007 0.00013 0.00048 0.00061 1.97672 A2 2.15552 -0.00006 -0.00015 -0.00034 -0.00049 2.15503 A3 2.15152 -0.00001 0.00003 -0.00014 -0.00011 2.15141 A4 2.11943 0.00007 0.00008 0.00064 0.00072 2.12015 A5 2.16665 0.00002 -0.00009 0.00000 -0.00010 2.16656 A6 1.99701 -0.00009 0.00001 -0.00062 -0.00060 1.99640 A7 1.99596 0.00005 -0.00013 0.00026 0.00013 1.99609 A8 2.16817 -0.00018 -0.00052 -0.00061 -0.00114 2.16703 A9 2.11899 0.00013 0.00065 0.00035 0.00100 2.11999 A10 2.15532 -0.00003 0.00042 -0.00060 -0.00018 2.15514 A11 2.15112 -0.00001 -0.00046 0.00035 -0.00011 2.15101 A12 1.97673 0.00004 0.00003 0.00026 0.00029 1.97702 D1 3.13245 0.00002 0.00015 0.00042 0.00057 3.13302 D2 0.00658 -0.00002 -0.00041 -0.00096 -0.00137 0.00522 D3 -0.00029 -0.00004 -0.00042 -0.00056 -0.00098 -0.00127 D4 -3.12616 -0.00008 -0.00098 -0.00194 -0.00291 -3.12908 D5 2.37520 0.00003 0.00120 -0.00006 0.00113 2.37634 D6 -0.77901 0.00001 0.00054 -0.00010 0.00044 -0.77857 D7 -0.75166 -0.00001 0.00067 -0.00136 -0.00069 -0.75235 D8 2.37732 -0.00003 0.00001 -0.00140 -0.00139 2.37593 D9 0.00462 -0.00001 -0.00077 0.00084 0.00007 0.00469 D10 -3.12970 0.00002 0.00029 0.00028 0.00057 -3.12913 D11 3.13275 -0.00003 -0.00148 0.00080 -0.00069 3.13206 D12 -0.00157 0.00000 -0.00042 0.00024 -0.00018 -0.00175 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004523 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-6.214772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.612076 -0.598703 -0.247537 2 1 0 -3.086631 -1.543267 -0.224561 3 1 0 -4.641180 -0.690655 -0.562529 4 6 0 -3.046383 0.565582 0.072688 5 1 0 -3.607091 1.503742 0.030328 6 6 0 -1.643790 0.714742 0.489136 7 1 0 -1.123810 1.559976 0.028955 8 6 0 -1.033043 -0.085888 1.363329 9 1 0 -1.517677 -0.924362 1.843686 10 1 0 -0.004654 0.044111 1.667210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.080153 1.804936 0.000000 4 C 1.333458 2.130075 2.127207 0.000000 5 H 2.120733 3.101631 2.497238 1.093770 0.000000 6 C 2.478300 2.773041 3.473541 1.470695 2.165081 7 H 3.305723 3.680632 4.217474 2.164952 2.483918 8 C 3.083712 2.977007 4.134408 2.478650 3.305985 9 H 2.977545 2.668765 3.949780 2.773682 3.680980 10 H 4.134363 3.949322 5.197017 3.473694 4.217518 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 C 1.333505 2.120769 0.000000 9 H 2.130111 3.101663 1.081042 0.000000 10 H 2.127057 2.496845 1.080198 1.805082 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 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458351 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143825 5.5940908 4.6171768 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 70.6096852631 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000039 0.000129 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523259178E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041742 0.000012959 0.000022226 2 1 0.000030828 0.000009795 -0.000016216 3 1 0.000015566 0.000024828 -0.000000817 4 6 -0.000075028 -0.000086144 0.000028897 5 1 0.000019181 0.000001388 -0.000026800 6 6 0.000122785 -0.000003712 0.000046168 7 1 -0.000020181 -0.000034196 0.000024256 8 6 0.000013192 0.000100526 -0.000077083 9 1 -0.000031725 -0.000019922 0.000003136 10 1 -0.000032877 -0.000005522 -0.000003766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122785 RMS 0.000043853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119572 RMS 0.000030869 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 13 14 15 16 DE= -7.03D-07 DEPred=-6.21D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.63D-03 DXMaxT set to 4.32D-01 ITU= 0 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00096 0.01790 0.01984 0.02370 0.02696 Eigenvalues --- 0.03294 0.04744 0.12298 0.12881 0.15029 Eigenvalues --- 0.15926 0.16048 0.16288 0.18870 0.20875 Eigenvalues --- 0.33183 0.35279 0.36632 0.37187 0.37228 Eigenvalues --- 0.37377 0.38222 0.60651 0.79468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.01421519D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90734 0.16726 -0.09680 -0.00556 0.02776 Iteration 1 RMS(Cart)= 0.00034788 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 -0.00002 0.00004 0.00003 2.04305 R2 2.04119 -0.00002 -0.00002 -0.00004 -0.00005 2.04114 R3 2.51987 -0.00004 -0.00009 0.00008 0.00000 2.51987 R4 2.06693 -0.00001 0.00004 -0.00005 -0.00002 2.06691 R5 2.77921 0.00005 0.00004 0.00026 0.00030 2.77951 R6 2.06713 -0.00005 0.00009 -0.00017 -0.00008 2.06704 R7 2.51996 -0.00012 -0.00007 -0.00012 -0.00019 2.51977 R8 2.04287 0.00003 0.00008 0.00008 0.00017 2.04304 R9 2.04128 -0.00003 -0.00008 -0.00007 -0.00015 2.04113 A1 1.97672 0.00003 0.00005 0.00021 0.00026 1.97698 A2 2.15503 -0.00002 -0.00003 -0.00013 -0.00016 2.15486 A3 2.15141 -0.00001 -0.00001 -0.00008 -0.00010 2.15132 A4 2.12015 -0.00001 -0.00004 0.00007 0.00004 2.12018 A5 2.16656 0.00003 0.00001 0.00014 0.00015 2.16671 A6 1.99640 -0.00002 0.00003 -0.00022 -0.00020 1.99621 A7 1.99609 0.00002 -0.00005 0.00013 0.00008 1.99617 A8 2.16703 -0.00003 -0.00010 -0.00013 -0.00023 2.16680 A9 2.11999 0.00001 0.00014 0.00000 0.00015 2.12013 A10 2.15514 -0.00003 0.00015 -0.00034 -0.00019 2.15495 A11 2.15101 0.00002 -0.00014 0.00026 0.00011 2.15112 A12 1.97702 0.00001 -0.00001 0.00008 0.00007 1.97709 D1 3.13302 -0.00003 -0.00032 -0.00093 -0.00125 3.13177 D2 0.00522 -0.00001 -0.00008 -0.00030 -0.00037 0.00484 D3 -0.00127 0.00000 -0.00021 -0.00028 -0.00049 -0.00175 D4 -3.12908 0.00002 0.00003 0.00036 0.00039 -3.12868 D5 2.37634 -0.00001 0.00133 -0.00086 0.00047 2.37681 D6 -0.77857 -0.00001 0.00111 -0.00089 0.00022 -0.77836 D7 -0.75235 0.00001 0.00156 -0.00027 0.00129 -0.75106 D8 2.37593 0.00001 0.00134 -0.00030 0.00104 2.37696 D9 0.00469 0.00000 -0.00018 0.00028 0.00010 0.00479 D10 -3.12913 0.00001 0.00018 0.00009 0.00027 -3.12885 D11 3.13206 0.00000 -0.00043 0.00025 -0.00017 3.13189 D12 -0.00175 0.00000 -0.00006 0.00006 0.00000 -0.00176 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-9.388427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2579 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.474 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2669 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1347 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3855 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3675 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1618 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4662 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4803 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2437 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2748 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5091 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2988 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0726 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2828 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1541 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.6088 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.1064 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1307 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2687 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2857 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.454 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.612076 -0.598703 -0.247537 2 1 0 -3.086631 -1.543267 -0.224561 3 1 0 -4.641180 -0.690655 -0.562529 4 6 0 -3.046383 0.565582 0.072688 5 1 0 -3.607091 1.503742 0.030328 6 6 0 -1.643790 0.714742 0.489136 7 1 0 -1.123810 1.559976 0.028955 8 6 0 -1.033043 -0.085888 1.363329 9 1 0 -1.517677 -0.924362 1.843686 10 1 0 -0.004654 0.044111 1.667210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.080153 1.804936 0.000000 4 C 1.333458 2.130075 2.127207 0.000000 5 H 2.120733 3.101631 2.497238 1.093770 0.000000 6 C 2.478300 2.773041 3.473541 1.470695 2.165081 7 H 3.305723 3.680632 4.217474 2.164952 2.483918 8 C 3.083712 2.977007 4.134408 2.478650 3.305985 9 H 2.977545 2.668765 3.949780 2.773682 3.680980 10 H 4.134363 3.949322 5.197017 3.473694 4.217518 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 C 1.333505 2.120769 0.000000 9 H 2.130111 3.101663 1.081042 0.000000 10 H 2.127057 2.496845 1.080198 1.805082 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 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458351 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143825 5.5940908 4.6171768 ********************************************************************** 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 -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06357 0.16000 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21751 0.23286 0.23333 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 1 1 C 1S 0.36787 -0.47749 0.37322 0.22767 -0.04131 2 1PX 0.11687 -0.02854 -0.10607 -0.12941 0.34818 3 1PY 0.10339 -0.09701 -0.13109 -0.29624 -0.14081 4 1PZ 0.02207 -0.02768 -0.01882 -0.11770 -0.09466 5 2 H 1S 0.14537 -0.17414 0.22762 0.26518 0.14749 6 3 H 1S 0.12217 -0.21089 0.22895 0.17457 -0.25330 7 4 C 1S 0.50847 -0.32398 -0.28402 -0.30962 0.00224 8 1PX 0.05421 0.22626 -0.23248 0.14608 0.29115 9 1PY -0.08927 0.10312 -0.23126 -0.13392 -0.30508 10 1PZ -0.03972 0.01368 -0.01216 -0.12970 -0.11803 11 5 H 1S 0.18138 -0.13797 -0.19866 -0.27761 -0.26572 12 6 C 1S 0.50838 0.32408 -0.28402 0.30968 0.00223 13 1PX -0.05426 0.22636 0.23246 0.14584 -0.29118 14 1PY -0.08918 -0.10312 -0.23123 0.13385 -0.30505 15 1PZ 0.03973 0.01370 0.01213 -0.12964 0.11804 16 7 H 1S 0.18134 0.13800 -0.19865 0.27750 -0.26571 17 8 C 1S 0.36770 0.47769 0.37309 -0.22777 -0.04122 18 1PX -0.11685 -0.02859 0.10603 -0.12961 -0.34799 19 1PY 0.10333 0.09703 -0.13101 0.29617 -0.14109 20 1PZ -0.02205 -0.02767 0.01884 -0.11773 0.09482 21 9 H 1S 0.14530 0.17425 0.22757 -0.26524 0.14760 22 10 H 1S 0.12212 0.21098 0.22881 -0.17459 -0.25321 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 1 1 C 1S -0.01889 0.01257 0.01540 0.00810 0.04584 2 1PX 0.15700 0.44800 -0.19255 0.31099 0.14288 3 1PY 0.40274 0.07123 0.38446 -0.11571 -0.06700 4 1PZ 0.16547 -0.15142 0.08608 -0.12732 0.42746 5 2 H 1S -0.27082 0.09260 -0.31063 0.21708 -0.04663 6 3 H 1S -0.09568 -0.32519 0.17159 -0.27265 -0.01830 7 4 C 1S 0.00869 0.05355 -0.08176 -0.05074 -0.02552 8 1PX -0.31062 -0.04369 -0.06036 -0.40062 0.08562 9 1PY -0.30660 -0.24090 -0.20641 0.14827 -0.32706 10 1PZ -0.00055 -0.24807 -0.25024 0.11125 0.38946 11 5 H 1S -0.11307 -0.17836 -0.25730 0.23379 -0.14555 12 6 C 1S 0.00857 -0.05364 0.08180 -0.05070 0.02549 13 1PX 0.31049 -0.04462 -0.06038 0.40063 0.08552 14 1PY -0.30602 0.24169 0.20644 0.14859 0.32697 15 1PZ -0.00013 -0.24805 -0.25002 -0.11135 0.38949 16 7 H 1S -0.11267 0.17856 0.25724 0.23406 0.14547 17 8 C 1S -0.01895 -0.01247 -0.01537 0.00800 -0.04587 18 1PX -0.15601 0.44862 -0.19223 -0.31074 0.14310 19 1PY 0.40250 -0.07210 -0.38427 -0.11582 0.06726 20 1PZ -0.16598 -0.15115 0.08637 0.12756 0.42732 21 9 H 1S -0.27113 -0.09198 0.31048 0.21704 0.04652 22 10 H 1S -0.09475 0.32563 -0.17155 -0.27261 0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06357 0.16000 0.19575 1 1 C 1S -0.02278 -0.02409 -0.03300 -0.00360 -0.08201 2 1PX 0.07053 0.07671 -0.10641 0.13618 -0.01737 3 1PY -0.23475 -0.23127 0.13212 -0.00082 -0.29738 4 1PZ 0.49369 0.48047 -0.40999 -0.03069 -0.09038 5 2 H 1S 0.00850 -0.00151 -0.00269 -0.09535 -0.25135 6 3 H 1S 0.01044 0.00737 0.01034 0.21666 0.08806 7 4 C 1S 0.00540 0.00912 0.00679 0.27182 -0.03601 8 1PX 0.07231 -0.08612 0.09155 0.57613 -0.04515 9 1PY -0.11088 0.16891 -0.21644 -0.02088 -0.35036 10 1PZ 0.41736 -0.41334 0.49303 -0.12134 -0.20156 11 5 H 1S 0.06054 0.04693 0.06027 0.05911 0.39824 12 6 C 1S 0.00550 -0.00906 0.00688 -0.27185 -0.03617 13 1PX -0.07236 -0.08616 -0.09155 0.57606 0.04537 14 1PY -0.11078 -0.16893 -0.21640 0.02112 -0.35063 15 1PZ -0.41747 -0.41341 -0.49299 -0.12151 0.20153 16 7 H 1S 0.06066 -0.04701 0.06018 -0.05936 0.39849 17 8 C 1S -0.02273 0.02402 -0.03306 0.00378 -0.08201 18 1PX -0.07067 0.07680 0.10651 0.13605 0.01780 19 1PY -0.23509 0.23146 0.13226 0.00098 -0.29730 20 1PZ -0.49358 0.48040 0.40985 -0.03078 0.09045 21 9 H 1S 0.00861 0.00157 -0.00258 0.09529 -0.25119 22 10 H 1S 0.01037 -0.00736 0.01032 -0.21672 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21751 0.23286 0.23333 1 1 C 1S -0.07987 0.19001 0.09318 0.17631 0.40712 2 1PX -0.08023 0.22490 0.44317 -0.37065 -0.12024 3 1PY 0.18165 0.36101 0.12791 0.07852 0.09281 4 1PZ 0.10742 0.11648 -0.04434 0.10397 0.05720 5 2 H 1S 0.30201 0.13480 -0.13391 0.08411 -0.14995 6 3 H 1S -0.04508 0.02223 0.34970 -0.45895 -0.39362 7 4 C 1S 0.24613 -0.38926 -0.26778 0.04332 -0.23242 8 1PX 0.04786 0.15125 0.17651 0.22207 0.20576 9 1PY 0.29818 0.22573 0.14728 -0.12065 0.03846 10 1PZ 0.07882 0.03281 0.04467 -0.08848 -0.00922 11 5 H 1S -0.43742 0.14881 0.10938 0.14934 0.18473 12 6 C 1S -0.24661 0.39103 -0.26487 -0.04250 -0.23245 13 1PX 0.04748 0.15247 -0.17548 0.22285 -0.20493 14 1PY -0.29811 -0.22667 0.14603 0.11989 0.03896 15 1PZ 0.07870 0.03316 -0.04457 -0.08818 0.00883 16 7 H 1S 0.43772 -0.14951 0.10786 -0.14946 0.18398 17 8 C 1S 0.07995 -0.19068 0.09148 -0.17852 0.40633 18 1PX -0.08051 0.22807 -0.44189 -0.37056 0.11866 19 1PY -0.18110 -0.36170 0.12553 -0.07873 0.09261 20 1PZ 0.10747 0.11616 0.04520 0.10407 -0.05680 21 9 H 1S -0.30178 -0.13380 -0.13434 -0.08266 -0.15024 22 10 H 1S 0.04538 -0.02454 0.34999 0.46040 -0.39167 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20285 0.37794 2 1PX -0.07762 0.06663 3 1PY 0.30158 -0.14925 4 1PZ 0.14586 -0.06871 5 2 H 1S 0.42528 -0.40850 6 3 H 1S 0.02617 -0.16878 7 4 C 1S -0.17856 0.01349 8 1PX 0.11158 0.02084 9 1PY -0.15710 0.28316 10 1PZ -0.10938 0.08058 11 5 H 1S 0.27897 -0.20736 12 6 C 1S -0.17840 -0.01336 13 1PX -0.11192 0.02092 14 1PY -0.15700 -0.28312 15 1PZ 0.10942 0.08056 16 7 H 1S 0.27887 0.20720 17 8 C 1S -0.20248 -0.37801 18 1PX 0.07821 0.06674 19 1PY 0.30190 0.14931 20 1PZ -0.14630 -0.06891 21 9 H 1S 0.42568 0.40875 22 10 H 1S 0.02515 0.16859 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03931 1.09647 3 1PY -0.05131 -0.04588 1.06587 4 1PZ -0.00991 -0.02898 0.02956 1.04960 5 2 H 1S 0.55356 0.27016 -0.68625 -0.34074 0.84623 6 3 H 1S 0.55676 -0.79038 0.04325 0.17576 -0.00043 7 4 C 1S 0.32541 0.32340 0.38966 0.09255 0.00427 8 1PX -0.30042 -0.11393 -0.39583 0.05576 0.01145 9 1PY -0.39590 -0.40499 -0.19099 -0.40256 0.01451 10 1PZ -0.09610 0.05717 -0.39967 0.79940 0.00344 11 5 H 1S -0.00798 -0.00464 -0.02168 -0.01312 0.08890 12 6 C 1S -0.00453 -0.01838 0.00049 0.01517 -0.01915 13 1PX 0.01080 0.02874 0.00662 0.00264 0.02847 14 1PY 0.00784 -0.00179 -0.01073 0.03011 0.00012 15 1PZ -0.00459 -0.02118 -0.01217 -0.01012 -0.00394 16 7 H 1S 0.03269 0.04105 0.00356 0.07041 0.00639 17 8 C 1S -0.01059 -0.01277 0.01821 -0.03167 0.00229 18 1PX 0.01278 0.00770 0.00472 -0.00007 -0.00957 19 1PY 0.01823 -0.00471 0.04777 -0.09513 -0.00112 20 1PZ 0.03168 -0.00006 0.09505 -0.13919 -0.00727 21 9 H 1S 0.00228 0.00956 -0.00110 0.00728 0.01499 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01424 1.10585 8 1PX -0.00116 -0.01171 0.97876 9 1PY 0.00992 0.05840 -0.02666 1.03796 10 1PZ 0.00284 0.02511 -0.00895 0.03114 0.99013 11 5 H 1S -0.02233 0.56277 -0.27283 0.68013 0.32795 12 6 C 1S 0.05262 0.26151 0.46088 -0.02297 -0.10664 13 1PX -0.07808 -0.46083 -0.63700 0.02239 0.18312 14 1PY -0.00600 -0.02294 -0.02236 0.09262 0.01956 15 1PZ 0.01772 0.10666 0.18320 -0.01958 0.18102 16 7 H 1S -0.01135 -0.02062 -0.02969 0.01343 -0.01624 17 8 C 1S 0.00386 -0.00452 -0.01082 0.00785 0.00459 18 1PX -0.00206 0.01840 0.02879 0.00176 -0.02118 19 1PY -0.00701 0.00048 -0.00664 -0.01073 0.01215 20 1PZ -0.01003 -0.01515 0.00262 -0.03009 -0.01014 21 9 H 1S -0.00279 -0.01913 -0.02845 0.00014 0.00391 22 10 H 1S 0.00861 0.05261 0.07808 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S -0.02064 1.10587 13 1PX 0.02970 0.01170 0.97875 14 1PY 0.01342 0.05835 0.02667 1.03795 15 1PZ 0.01624 -0.02512 -0.00897 -0.03118 0.99015 16 7 H 1S -0.00238 0.56269 0.27280 0.68020 -0.32796 17 8 C 1S 0.03269 0.32540 0.30044 -0.39584 0.09602 18 1PX -0.04107 -0.32362 -0.11411 0.40518 0.05725 19 1PY 0.00354 0.38952 0.39587 -0.19069 0.39988 20 1PZ -0.07038 -0.09262 0.05578 0.40247 0.79927 21 9 H 1S 0.00637 0.00427 -0.01144 0.01453 -0.00339 22 10 H 1S -0.01134 -0.01424 0.00120 0.00991 -0.00283 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S -0.00799 1.11921 18 1PX 0.00466 0.03934 1.09640 19 1PY -0.02166 -0.05132 0.04587 1.06590 20 1PZ 0.01317 0.00990 -0.02898 -0.02954 1.04962 21 9 H 1S 0.08889 0.55363 -0.26972 -0.68623 0.34103 22 10 H 1S -0.02235 0.55674 0.79031 0.04363 -0.17603 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06587 4 1PZ 0.00000 0.00000 0.00000 1.04960 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 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 0.85117 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03795 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 0.85876 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06590 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84623 22 10 H 1S 0.00000 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06587 4 1PZ 1.04960 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85875 12 6 C 1S 1.10587 13 1PX 0.97875 14 1PY 1.03795 15 1PZ 0.99015 16 7 H 1S 0.85876 17 8 C 1S 1.11921 18 1PX 1.09640 19 1PY 1.06590 20 1PZ 1.04962 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331136 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846228 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858750 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 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 0.858764 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.846231 0.000000 10 H 0.000000 0.000000 0.000000 0.851168 Mulliken charges: 1 1 C -0.331136 2 H 0.153772 3 H 0.148828 4 C -0.112702 5 H 0.141250 6 C -0.112717 7 H 0.141236 8 C -0.331132 9 H 0.153769 10 H 0.148832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028535 4 C 0.028548 6 C 0.028519 8 C -0.028531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1426 Z= 0.0003 Tot= 0.1426 N-N= 7.060968526308D+01 E-N=-1.143401306603D+02 KE=-1.311220259301D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034283 -1.013597 2 O -0.941983 -0.919923 3 O -0.802816 -0.789240 4 O -0.683135 -0.673591 5 O -0.614189 -0.577679 6 O -0.544819 -0.475384 7 O -0.536719 -0.498297 8 O -0.471873 -0.460902 9 O -0.434981 -0.423352 10 O -0.413268 -0.383703 11 O -0.359000 -0.340434 12 V 0.019445 -0.241448 13 V 0.063572 -0.213492 14 V 0.160001 -0.164489 15 V 0.195752 -0.190153 16 V 0.210829 -0.215876 17 V 0.214460 -0.145034 18 V 0.217515 -0.160811 19 V 0.232857 -0.178392 20 V 0.233329 -0.205444 21 V 0.235913 -0.192406 22 V 0.242625 -0.195042 Total kinetic energy from orbitals=-1.311220259301D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C4H6|JIR15|02-Nov-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-3.6120756893,-0.5987028205,- 0.2475368711|H,-3.0866309009,-1.5432667958,-0.2245607542|H,-4.64118033 19,-0.6906549318,-0.5625287633|C,-3.0463830431,0.56558207,0.0726879221 |H,-3.6070914869,1.5037422681,0.0303282387|C,-1.6437904776,0.714742310 8,0.4891360493|H,-1.1238100211,1.5599756125,0.0289546334|C,-1.03304320 45,-0.0858877444,1.3633292695|H,-1.5176766,-0.9243621902,1.8436860478| H,-0.0046539847,0.0441110913,1.6672095679||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0464523|RMSD=7.310e-009|RMSF=4.385e-005|Dipole=-0.0012449 ,0.0540445,-0.0150795|PG=C01 [X(C4H6)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:06:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6120756893,-0.5987028205,-0.2475368711 H,0,-3.0866309009,-1.5432667958,-0.2245607542 H,0,-4.6411803319,-0.6906549318,-0.5625287633 C,0,-3.0463830431,0.56558207,0.0726879221 H,0,-3.6070914869,1.5037422681,0.0303282387 C,0,-1.6437904776,0.7147423108,0.4891360493 H,0,-1.1238100211,1.5599756125,0.0289546334 C,0,-1.0330432045,-0.0858877444,1.3633292695 H,0,-1.5176766,-0.9243621902,1.8436860478 H,0,-0.0046539847,0.0441110913,1.6672095679 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2579 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.474 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2669 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4756 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1347 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3855 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3675 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1618 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4662 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4803 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2437 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2748 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.5091 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2988 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0726 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2828 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.1541 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.6088 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.1064 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1307 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2687 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.2857 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.454 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.1004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.612076 -0.598703 -0.247537 2 1 0 -3.086631 -1.543267 -0.224561 3 1 0 -4.641180 -0.690655 -0.562529 4 6 0 -3.046383 0.565582 0.072688 5 1 0 -3.607091 1.503742 0.030328 6 6 0 -1.643790 0.714742 0.489136 7 1 0 -1.123810 1.559976 0.028955 8 6 0 -1.033043 -0.085888 1.363329 9 1 0 -1.517677 -0.924362 1.843686 10 1 0 -0.004654 0.044111 1.667210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.080153 1.804936 0.000000 4 C 1.333458 2.130075 2.127207 0.000000 5 H 2.120733 3.101631 2.497238 1.093770 0.000000 6 C 2.478300 2.773041 3.473541 1.470695 2.165081 7 H 3.305723 3.680632 4.217474 2.164952 2.483918 8 C 3.083712 2.977007 4.134408 2.478650 3.305985 9 H 2.977545 2.668765 3.949780 2.773682 3.680980 10 H 4.134363 3.949322 5.197017 3.473694 4.217518 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 C 1.333505 2.120769 0.000000 9 H 2.130111 3.101663 1.081042 0.000000 10 H 2.127057 2.496845 1.080198 1.805082 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 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458351 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143825 5.5940908 4.6171768 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907129560128 -0.902982312411 -0.193415162020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.292735088057 -2.654122651080 -1.047794099881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905369032273 -0.866156919646 0.221502390277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359667778503 1.026645287280 0.287885652661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.051056632669 2.777534908318 1.141436598810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.359247059055 1.026391978583 -0.287887189245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.050508008925 2.777720470872 -1.141128894121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907392258274 -0.902818559699 0.193344443046 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.294064307881 -2.653659920086 1.048747195055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905536564004 -0.864734250896 -0.222329656790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6096852631 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: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523259180E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.42D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=9.00D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06357 0.16000 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21751 0.23286 0.23333 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 1 1 C 1S 0.36787 -0.47749 0.37322 0.22767 -0.04131 2 1PX 0.11687 -0.02854 -0.10607 -0.12941 0.34818 3 1PY 0.10339 -0.09701 -0.13109 -0.29624 -0.14081 4 1PZ 0.02207 -0.02768 -0.01882 -0.11770 -0.09466 5 2 H 1S 0.14537 -0.17414 0.22762 0.26518 0.14749 6 3 H 1S 0.12217 -0.21089 0.22895 0.17457 -0.25330 7 4 C 1S 0.50847 -0.32398 -0.28402 -0.30962 0.00224 8 1PX 0.05421 0.22626 -0.23248 0.14608 0.29115 9 1PY -0.08927 0.10312 -0.23126 -0.13392 -0.30508 10 1PZ -0.03972 0.01368 -0.01216 -0.12970 -0.11803 11 5 H 1S 0.18138 -0.13797 -0.19866 -0.27761 -0.26572 12 6 C 1S 0.50838 0.32408 -0.28402 0.30968 0.00223 13 1PX -0.05426 0.22636 0.23246 0.14584 -0.29118 14 1PY -0.08918 -0.10312 -0.23123 0.13385 -0.30505 15 1PZ 0.03973 0.01370 0.01213 -0.12964 0.11804 16 7 H 1S 0.18134 0.13800 -0.19865 0.27750 -0.26571 17 8 C 1S 0.36770 0.47769 0.37309 -0.22777 -0.04122 18 1PX -0.11685 -0.02859 0.10603 -0.12961 -0.34799 19 1PY 0.10333 0.09703 -0.13101 0.29617 -0.14109 20 1PZ -0.02205 -0.02767 0.01884 -0.11773 0.09482 21 9 H 1S 0.14530 0.17425 0.22757 -0.26524 0.14760 22 10 H 1S 0.12212 0.21098 0.22881 -0.17459 -0.25321 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 1 1 C 1S -0.01889 0.01257 0.01540 0.00810 0.04584 2 1PX 0.15700 0.44800 -0.19255 0.31099 0.14288 3 1PY 0.40274 0.07123 0.38446 -0.11571 -0.06700 4 1PZ 0.16547 -0.15142 0.08608 -0.12732 0.42746 5 2 H 1S -0.27082 0.09260 -0.31063 0.21708 -0.04663 6 3 H 1S -0.09568 -0.32519 0.17159 -0.27265 -0.01830 7 4 C 1S 0.00869 0.05355 -0.08176 -0.05074 -0.02552 8 1PX -0.31062 -0.04369 -0.06036 -0.40062 0.08562 9 1PY -0.30660 -0.24090 -0.20641 0.14827 -0.32706 10 1PZ -0.00055 -0.24807 -0.25024 0.11125 0.38946 11 5 H 1S -0.11307 -0.17836 -0.25730 0.23379 -0.14555 12 6 C 1S 0.00857 -0.05364 0.08180 -0.05070 0.02549 13 1PX 0.31049 -0.04462 -0.06038 0.40063 0.08552 14 1PY -0.30602 0.24169 0.20644 0.14859 0.32697 15 1PZ -0.00013 -0.24805 -0.25002 -0.11135 0.38949 16 7 H 1S -0.11267 0.17856 0.25724 0.23406 0.14547 17 8 C 1S -0.01895 -0.01247 -0.01537 0.00800 -0.04587 18 1PX -0.15601 0.44862 -0.19223 -0.31074 0.14310 19 1PY 0.40250 -0.07210 -0.38427 -0.11582 0.06726 20 1PZ -0.16598 -0.15115 0.08637 0.12756 0.42732 21 9 H 1S -0.27113 -0.09198 0.31048 0.21704 0.04652 22 10 H 1S -0.09475 0.32563 -0.17155 -0.27261 0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06357 0.16000 0.19575 1 1 C 1S -0.02278 -0.02409 -0.03300 -0.00360 -0.08201 2 1PX 0.07053 0.07671 -0.10641 0.13618 -0.01737 3 1PY -0.23475 -0.23127 0.13212 -0.00082 -0.29738 4 1PZ 0.49369 0.48047 -0.40999 -0.03069 -0.09038 5 2 H 1S 0.00850 -0.00151 -0.00269 -0.09535 -0.25135 6 3 H 1S 0.01044 0.00737 0.01034 0.21666 0.08806 7 4 C 1S 0.00540 0.00912 0.00679 0.27182 -0.03601 8 1PX 0.07231 -0.08612 0.09155 0.57613 -0.04515 9 1PY -0.11088 0.16891 -0.21644 -0.02088 -0.35036 10 1PZ 0.41736 -0.41334 0.49303 -0.12134 -0.20156 11 5 H 1S 0.06054 0.04693 0.06027 0.05911 0.39824 12 6 C 1S 0.00550 -0.00906 0.00688 -0.27185 -0.03617 13 1PX -0.07236 -0.08616 -0.09155 0.57606 0.04537 14 1PY -0.11078 -0.16893 -0.21640 0.02112 -0.35063 15 1PZ -0.41747 -0.41341 -0.49299 -0.12151 0.20153 16 7 H 1S 0.06066 -0.04701 0.06018 -0.05936 0.39849 17 8 C 1S -0.02273 0.02402 -0.03306 0.00378 -0.08201 18 1PX -0.07067 0.07680 0.10651 0.13605 0.01780 19 1PY -0.23509 0.23146 0.13226 0.00098 -0.29730 20 1PZ -0.49358 0.48040 0.40985 -0.03078 0.09045 21 9 H 1S 0.00861 0.00157 -0.00258 0.09529 -0.25119 22 10 H 1S 0.01037 -0.00736 0.01032 -0.21672 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21751 0.23286 0.23333 1 1 C 1S -0.07987 0.19001 0.09318 0.17632 0.40712 2 1PX -0.08023 0.22490 0.44317 -0.37065 -0.12024 3 1PY 0.18165 0.36101 0.12791 0.07852 0.09281 4 1PZ 0.10742 0.11648 -0.04434 0.10397 0.05720 5 2 H 1S 0.30201 0.13480 -0.13391 0.08411 -0.14995 6 3 H 1S -0.04508 0.02223 0.34970 -0.45896 -0.39361 7 4 C 1S 0.24613 -0.38926 -0.26778 0.04332 -0.23242 8 1PX 0.04786 0.15125 0.17651 0.22207 0.20576 9 1PY 0.29818 0.22573 0.14728 -0.12065 0.03846 10 1PZ 0.07882 0.03281 0.04467 -0.08848 -0.00922 11 5 H 1S -0.43742 0.14881 0.10938 0.14935 0.18473 12 6 C 1S -0.24661 0.39103 -0.26487 -0.04251 -0.23245 13 1PX 0.04748 0.15247 -0.17548 0.22285 -0.20493 14 1PY -0.29811 -0.22667 0.14603 0.11989 0.03896 15 1PZ 0.07870 0.03316 -0.04457 -0.08818 0.00883 16 7 H 1S 0.43772 -0.14951 0.10786 -0.14946 0.18399 17 8 C 1S 0.07995 -0.19068 0.09148 -0.17852 0.40634 18 1PX -0.08051 0.22807 -0.44189 -0.37056 0.11866 19 1PY -0.18110 -0.36170 0.12553 -0.07873 0.09261 20 1PZ 0.10747 0.11616 0.04520 0.10407 -0.05680 21 9 H 1S -0.30178 -0.13380 -0.13434 -0.08266 -0.15024 22 10 H 1S 0.04538 -0.02454 0.34999 0.46040 -0.39167 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20285 0.37794 2 1PX -0.07762 0.06663 3 1PY 0.30158 -0.14925 4 1PZ 0.14586 -0.06871 5 2 H 1S 0.42528 -0.40850 6 3 H 1S 0.02617 -0.16878 7 4 C 1S -0.17856 0.01349 8 1PX 0.11158 0.02084 9 1PY -0.15710 0.28316 10 1PZ -0.10938 0.08058 11 5 H 1S 0.27897 -0.20736 12 6 C 1S -0.17840 -0.01336 13 1PX -0.11192 0.02092 14 1PY -0.15700 -0.28312 15 1PZ 0.10942 0.08056 16 7 H 1S 0.27887 0.20720 17 8 C 1S -0.20248 -0.37801 18 1PX 0.07821 0.06674 19 1PY 0.30190 0.14931 20 1PZ -0.14630 -0.06891 21 9 H 1S 0.42568 0.40875 22 10 H 1S 0.02515 0.16859 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03931 1.09647 3 1PY -0.05131 -0.04588 1.06587 4 1PZ -0.00991 -0.02898 0.02956 1.04960 5 2 H 1S 0.55356 0.27016 -0.68625 -0.34074 0.84623 6 3 H 1S 0.55676 -0.79038 0.04325 0.17576 -0.00043 7 4 C 1S 0.32541 0.32340 0.38966 0.09255 0.00427 8 1PX -0.30042 -0.11393 -0.39583 0.05576 0.01145 9 1PY -0.39590 -0.40499 -0.19099 -0.40256 0.01451 10 1PZ -0.09610 0.05717 -0.39967 0.79940 0.00344 11 5 H 1S -0.00798 -0.00464 -0.02168 -0.01312 0.08890 12 6 C 1S -0.00453 -0.01838 0.00049 0.01517 -0.01915 13 1PX 0.01080 0.02874 0.00662 0.00264 0.02847 14 1PY 0.00784 -0.00179 -0.01073 0.03011 0.00012 15 1PZ -0.00459 -0.02118 -0.01217 -0.01012 -0.00394 16 7 H 1S 0.03269 0.04105 0.00356 0.07041 0.00639 17 8 C 1S -0.01059 -0.01277 0.01821 -0.03167 0.00229 18 1PX 0.01278 0.00770 0.00472 -0.00007 -0.00957 19 1PY 0.01823 -0.00471 0.04777 -0.09513 -0.00112 20 1PZ 0.03168 -0.00006 0.09505 -0.13919 -0.00727 21 9 H 1S 0.00228 0.00956 -0.00110 0.00728 0.01499 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01424 1.10585 8 1PX -0.00116 -0.01171 0.97876 9 1PY 0.00992 0.05840 -0.02666 1.03796 10 1PZ 0.00284 0.02511 -0.00895 0.03114 0.99013 11 5 H 1S -0.02233 0.56277 -0.27283 0.68013 0.32795 12 6 C 1S 0.05262 0.26151 0.46088 -0.02297 -0.10664 13 1PX -0.07808 -0.46083 -0.63700 0.02239 0.18312 14 1PY -0.00600 -0.02294 -0.02236 0.09262 0.01956 15 1PZ 0.01772 0.10666 0.18320 -0.01958 0.18102 16 7 H 1S -0.01135 -0.02062 -0.02969 0.01343 -0.01624 17 8 C 1S 0.00386 -0.00452 -0.01082 0.00785 0.00459 18 1PX -0.00206 0.01840 0.02879 0.00176 -0.02118 19 1PY -0.00701 0.00048 -0.00664 -0.01073 0.01215 20 1PZ -0.01003 -0.01515 0.00262 -0.03009 -0.01014 21 9 H 1S -0.00279 -0.01913 -0.02845 0.00014 0.00391 22 10 H 1S 0.00861 0.05261 0.07808 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S -0.02064 1.10587 13 1PX 0.02970 0.01170 0.97875 14 1PY 0.01342 0.05835 0.02667 1.03795 15 1PZ 0.01624 -0.02512 -0.00897 -0.03118 0.99015 16 7 H 1S -0.00238 0.56269 0.27280 0.68020 -0.32796 17 8 C 1S 0.03269 0.32540 0.30044 -0.39584 0.09602 18 1PX -0.04107 -0.32362 -0.11411 0.40518 0.05725 19 1PY 0.00354 0.38952 0.39587 -0.19069 0.39988 20 1PZ -0.07038 -0.09262 0.05578 0.40247 0.79927 21 9 H 1S 0.00637 0.00427 -0.01144 0.01453 -0.00339 22 10 H 1S -0.01134 -0.01424 0.00120 0.00991 -0.00283 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S -0.00799 1.11921 18 1PX 0.00466 0.03934 1.09640 19 1PY -0.02166 -0.05132 0.04587 1.06590 20 1PZ 0.01317 0.00990 -0.02898 -0.02954 1.04962 21 9 H 1S 0.08889 0.55363 -0.26972 -0.68623 0.34103 22 10 H 1S -0.02235 0.55674 0.79031 0.04363 -0.17603 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06587 4 1PZ 0.00000 0.00000 0.00000 1.04960 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 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 0.85117 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03795 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 0.85876 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06590 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84623 22 10 H 1S 0.00000 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06587 4 1PZ 1.04960 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85875 12 6 C 1S 1.10587 13 1PX 0.97875 14 1PY 1.03795 15 1PZ 0.99015 16 7 H 1S 0.85876 17 8 C 1S 1.11921 18 1PX 1.09640 19 1PY 1.06590 20 1PZ 1.04962 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331136 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846228 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858750 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 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 0.858764 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.846231 0.000000 10 H 0.000000 0.000000 0.000000 0.851168 Mulliken charges: 1 1 C -0.331136 2 H 0.153772 3 H 0.148828 4 C -0.112702 5 H 0.141250 6 C -0.112717 7 H 0.141236 8 C -0.331132 9 H 0.153769 10 H 0.148832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028535 4 C 0.028548 6 C 0.028519 8 C -0.028531 APT charges: 1 1 C -0.427463 2 H 0.168156 3 H 0.195528 4 C -0.085369 5 H 0.149157 6 C -0.085362 7 H 0.149112 8 C -0.427456 9 H 0.168179 10 H 0.195502 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 4 C 0.063788 6 C 0.063750 8 C -0.063776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1426 Z= 0.0003 Tot= 0.1426 N-N= 7.060968526308D+01 E-N=-1.143401306582D+02 KE=-1.311220259383D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034283 -1.013597 2 O -0.941983 -0.919923 3 O -0.802816 -0.789240 4 O -0.683135 -0.673591 5 O -0.614189 -0.577679 6 O -0.544819 -0.475384 7 O -0.536719 -0.498297 8 O -0.471873 -0.460902 9 O -0.434981 -0.423352 10 O -0.413268 -0.383703 11 O -0.359000 -0.340434 12 V 0.019445 -0.241448 13 V 0.063572 -0.213492 14 V 0.160001 -0.164489 15 V 0.195752 -0.190153 16 V 0.210829 -0.215876 17 V 0.214460 -0.145034 18 V 0.217515 -0.160811 19 V 0.232857 -0.178392 20 V 0.233329 -0.205444 21 V 0.235913 -0.192406 22 V 0.242625 -0.195042 Total kinetic energy from orbitals=-1.311220259383D+01 Exact polarizability: 50.208 0.000 36.603 3.205 0.000 11.233 Approx polarizability: 30.370 -0.002 29.168 1.596 0.000 7.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3263 -0.1708 -0.0419 2.2709 4.8337 10.7945 Low frequencies --- 78.3722 282.0587 431.2966 Diagonal vibrational polarizability: 1.8282926 2.9853192 5.6165655 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 78.3704 282.0587 431.2966 Red. masses -- 1.6803 2.2346 1.3835 Frc consts -- 0.0061 0.1047 0.1516 IR Inten -- 0.1992 0.7318 7.4054 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 3 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 -0.15 0.17 -0.44 -0.03 -0.04 0.25 0.12 -0.16 0.20 6 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 0.15 0.17 0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 10 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.7604 675.1896 915.4431 Red. masses -- 1.7105 1.3264 1.5074 Frc consts -- 0.3649 0.3563 0.7443 IR Inten -- 1.8379 0.5696 4.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 2 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 3 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 4 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 5 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.4321 973.0478 1038.6782 Red. masses -- 1.1659 1.3851 1.5464 Frc consts -- 0.6011 0.7727 0.9830 IR Inten -- 29.0109 4.8193 38.7597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 2 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 3 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 4 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 5 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 -0.15 -0.05 -0.21 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 11 12 A A A Frequencies -- 1045.1815 1046.8743 1136.9503 Red. masses -- 1.3423 1.3380 1.6111 Frc consts -- 0.8640 0.8640 1.2270 IR Inten -- 18.1451 134.7289 0.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 2 1 -0.09 0.19 -0.45 0.13 -0.18 0.47 0.27 0.12 0.00 3 1 -0.09 0.17 -0.42 0.08 -0.21 0.42 0.04 -0.03 0.01 4 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 6 6 0.01 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.05 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.20 0.47 0.13 0.17 0.45 -0.27 0.12 0.00 10 1 0.09 0.18 0.44 0.07 0.21 0.41 -0.04 -0.03 -0.01 13 14 15 A A A Frequencies -- 1259.3935 1285.9955 1328.6339 Red. masses -- 1.1425 1.3852 1.0874 Frc consts -- 1.0677 1.3497 1.1310 IR Inten -- 0.3126 0.2050 10.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 2 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 3 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 4 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.14 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.04 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5693 1778.1579 1789.3027 Red. masses -- 1.2737 8.4035 9.0955 Frc consts -- 1.3688 15.6550 17.1572 IR Inten -- 24.4810 2.3400 0.9379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 2 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 3 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 4 6 -0.08 0.00 0.02 0.26 0.33 0.07 -0.38 -0.29 -0.05 5 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.28 -0.07 9 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.10 0.18 -0.08 10 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 2721.4914 2723.5261 2746.4099 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7140 4.7340 4.8125 IR Inten -- 34.4201 0.0362 74.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 3 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 5 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.49 -0.24 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 7 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.20 0.51 -0.25 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.11 -0.38 0.18 -0.11 -0.38 0.18 0.05 0.22 -0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.30 -0.01 -0.06 22 23 24 A A A Frequencies -- 2752.4659 2784.5725 2790.6087 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8448 4.8197 4.8381 IR Inten -- 127.9727 140.4522 75.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 2 1 -0.05 0.20 0.10 0.15 -0.42 -0.21 -0.15 0.43 0.21 3 1 -0.25 -0.01 0.05 -0.49 0.01 0.10 0.49 -0.01 -0.10 4 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.21 0.53 0.26 0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.52 -0.25 0.01 0.04 -0.02 0.00 0.02 -0.01 8 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 9 1 0.05 0.20 -0.09 0.15 0.43 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88534 322.61564 390.87548 X 0.99998 0.00001 -0.00663 Y -0.00001 1.00000 -0.00002 Z 0.00663 0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03253 0.26847 0.22159 Rotational constants (GHZ): 21.51438 5.59409 4.61718 Zero-point vibrational energy 206184.8 (Joules/Mol) 49.27935 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.76 405.82 620.54 865.80 971.45 (Kelvin) 1317.12 1345.88 1400.00 1494.42 1503.78 1506.22 1635.82 1811.98 1850.26 1911.61 1943.17 2558.37 2574.40 3915.61 3918.54 3951.47 3960.18 4006.37 4015.06 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051318 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.167 69.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.205 7.851 Vibration 1 0.600 1.964 3.931 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248475D-23 -23.604717 -54.351870 Total V=0 0.329046D+13 12.517257 28.822050 Vib (Bot) 0.432135D-35 -35.364381 -81.429496 Vib (Bot) 1 0.262848D+01 0.419705 0.966406 Vib (Bot) 2 0.680895D+00 -0.166920 -0.384347 Vib (Bot) 3 0.403579D+00 -0.394071 -0.907382 Vib (Bot) 4 0.247689D+00 -0.606094 -1.395582 Vib (V=0) 0.572261D+01 0.757594 1.744424 Vib (V=0) 1 0.317561D+01 0.501828 1.155501 Vib (V=0) 2 0.134476D+01 0.128645 0.296215 Vib (V=0) 3 0.114255D+01 0.057877 0.133267 Vib (V=0) 4 0.105799D+01 0.024480 0.056368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368173D+05 4.566051 10.513722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041743 0.000012958 0.000022226 2 1 0.000030828 0.000009795 -0.000016215 3 1 0.000015566 0.000024828 -0.000000817 4 6 -0.000075028 -0.000086144 0.000028896 5 1 0.000019182 0.000001387 -0.000026801 6 6 0.000122786 -0.000003712 0.000046168 7 1 -0.000020181 -0.000034196 0.000024256 8 6 0.000013192 0.000100526 -0.000077084 9 1 -0.000031724 -0.000019921 0.000003136 10 1 -0.000032877 -0.000005522 -0.000003766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122786 RMS 0.000043853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119572 RMS 0.000030869 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10478 Eigenvalues --- 0.10539 0.10951 0.11244 0.13353 0.14008 Eigenvalues --- 0.26892 0.26925 0.27507 0.27644 0.28095 Eigenvalues --- 0.28164 0.42701 0.77696 0.78861 Angle between quadratic step and forces= 68.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049174 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 0.00000 0.00003 0.00003 2.04305 R2 2.04119 -0.00002 0.00000 -0.00007 -0.00007 2.04113 R3 2.51987 -0.00004 0.00000 -0.00005 -0.00005 2.51982 R4 2.06693 -0.00001 0.00000 0.00000 0.00000 2.06692 R5 2.77921 0.00005 0.00000 0.00017 0.00017 2.77938 R6 2.06713 -0.00005 0.00000 -0.00020 -0.00020 2.06692 R7 2.51996 -0.00012 0.00000 -0.00014 -0.00014 2.51982 R8 2.04287 0.00003 0.00000 0.00018 0.00018 2.04305 R9 2.04128 -0.00003 0.00000 -0.00015 -0.00015 2.04113 A1 1.97672 0.00003 0.00000 0.00035 0.00035 1.97708 A2 2.15503 -0.00002 0.00000 -0.00020 -0.00020 2.15483 A3 2.15141 -0.00001 0.00000 -0.00015 -0.00015 2.15126 A4 2.12015 -0.00001 0.00000 -0.00001 -0.00001 2.12013 A5 2.16656 0.00003 0.00000 0.00024 0.00024 2.16680 A6 1.99640 -0.00002 0.00000 -0.00023 -0.00023 1.99617 A7 1.99609 0.00002 0.00000 0.00008 0.00008 1.99617 A8 2.16703 -0.00003 0.00000 -0.00024 -0.00024 2.16680 A9 2.11999 0.00001 0.00000 0.00015 0.00015 2.12013 A10 2.15514 -0.00003 0.00000 -0.00031 -0.00031 2.15483 A11 2.15101 0.00002 0.00000 0.00025 0.00025 2.15126 A12 1.97702 0.00001 0.00000 0.00006 0.00006 1.97708 D1 3.13302 -0.00003 0.00000 -0.00099 -0.00099 3.13203 D2 0.00522 -0.00001 0.00000 -0.00038 -0.00038 0.00484 D3 -0.00127 0.00000 0.00000 -0.00047 -0.00047 -0.00174 D4 -3.12908 0.00002 0.00000 0.00014 0.00014 -3.12893 D5 2.37634 -0.00001 0.00000 0.00076 0.00076 2.37710 D6 -0.77857 -0.00001 0.00000 0.00059 0.00059 -0.77798 D7 -0.75235 0.00001 0.00000 0.00134 0.00134 -0.75101 D8 2.37593 0.00001 0.00000 0.00117 0.00117 2.37710 D9 0.00469 0.00000 0.00000 0.00015 0.00015 0.00484 D10 -3.12913 0.00001 0.00000 0.00019 0.00019 -3.12893 D11 3.13206 0.00000 0.00000 -0.00003 -0.00003 3.13203 D12 -0.00175 0.00000 0.00000 0.00002 0.00002 -0.00174 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-8.175743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2579 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.474 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2669 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1347 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3855 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3675 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1618 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4662 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4803 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2437 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2748 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5091 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2988 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0726 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2828 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1541 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.6088 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.1064 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1307 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2687 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2857 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.454 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C4H6|JIR15|02-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.6120756893,-0.5987028205,-0.2475368711|H,-3.08 66309009,-1.5432667958,-0.2245607542|H,-4.6411803319,-0.6906549318,-0. 5625287633|C,-3.0463830431,0.56558207,0.0726879221|H,-3.6070914869,1.5 037422681,0.0303282387|C,-1.6437904776,0.7147423108,0.4891360493|H,-1. 1238100211,1.5599756125,0.0289546334|C,-1.0330432045,-0.0858877444,1.3 633292695|H,-1.5176766,-0.9243621902,1.8436860478|H,-0.0046539847,0.04 41110913,1.6672095679||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=1.250e-009|RMSF=4.385e-005|ZeroPoint=0.0785317|Thermal=0.0834474 |Dipole=-0.0012449,0.0540445,-0.0150795|DipoleDeriv=-0.4793532,0.00269 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because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:06:26 2017.