Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7328. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimis ation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.64368 1.87739 0. H -3.23726 2.80143 0. H -3.23729 0.95338 -0.00002 C -1.28848 1.87739 0. H -0.83188 2.87625 0.00006 C -0.55603 0.73718 -0.00004 C -1.10733 -0.46868 -0.0001 H 0.53115 0.89285 -0.00002 H -0.51377 -1.39273 -0.00012 H -2.19451 -0.62435 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 114.5661 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7147 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5673 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0035 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9978 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9979 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0008 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0003 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -179.9989 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 179.9989 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -0.0003 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9993 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0011 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 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 -2.643678 1.877395 0.000000 2 1 0 -3.237263 2.801433 0.000000 3 1 0 -3.237294 0.953381 -0.000022 4 6 0 -1.288478 1.877395 0.000000 5 1 0 -0.831884 2.876246 0.000061 6 6 0 -0.556027 0.737183 -0.000044 7 6 0 -1.107335 -0.468683 -0.000096 8 1 0 0.531147 0.892853 -0.000020 9 1 0 -0.513769 -1.392734 -0.000121 10 1 0 -2.194509 -0.624353 -0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.068889 2.406543 3.079514 1.098263 0.000000 6 C 2.378733 3.383807 2.689969 1.355200 2.156777 7 C 2.804359 3.902596 2.561053 2.353061 3.356251 8 H 3.323979 4.224168 3.768928 2.068903 2.406595 9 H 3.902595 5.000845 3.594696 3.360642 4.280815 10 H 2.541750 3.580970 1.891202 2.660758 3.756453 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 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 1.405897 -0.523883 -0.000036 2 1 0 2.504121 -0.514269 -0.000036 3 1 0 0.958063 -1.526693 -0.000014 4 6 0 0.663493 0.609873 -0.000036 5 1 0 1.248997 1.539048 -0.000096 6 6 0 -0.691655 0.598010 0.000008 7 6 0 -1.398463 -0.523808 0.000060 8 1 0 -1.156997 1.592816 -0.000016 9 1 0 -2.496687 -0.533445 0.000085 10 1 0 -0.933122 -1.518614 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8230916 6.6905803 5.0022489 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.656759411325 -0.989995439227 -0.000067125592 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.732102862044 -0.971827901841 -0.000067125592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.810476852297 -2.885030891808 -0.000025551617 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 1.253819302040 1.152493548936 -0.000067125592 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 2.360262944472 2.908379648104 -0.000181510715 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 -1.307039425969 1.130075810400 0.000015984563 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 C7 Shell 7 SP 6 bf 16 - 19 -2.642711985343 -0.989853662397 0.000114118042 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 H8 Shell 8 S 6 bf 20 - 20 -2.186407272360 3.009986903492 -0.000030275932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.718055059821 -1.008064548731 0.000161398989 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.763344138952 -2.869764755490 0.000167956339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.7199768020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.620126705938E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06799 -0.92700 -0.82001 -0.66515 -0.63016 Alpha occ. eigenvalues -- -0.55502 -0.50578 -0.45086 -0.45056 -0.44371 Alpha occ. eigenvalues -- -0.34111 Alpha virt. eigenvalues -- 0.00446 0.08050 0.17752 0.18500 0.21200 Alpha virt. eigenvalues -- 0.21594 0.21953 0.22089 0.23270 0.23539 Alpha virt. eigenvalues -- 0.24362 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06799 -0.92700 -0.82001 -0.66515 -0.63016 1 1 C 1S 0.32718 0.47631 0.38890 -0.26213 -0.08303 2 1PX -0.11948 -0.00962 0.05931 -0.12542 -0.35280 3 1PY 0.10472 0.11968 -0.12827 0.33669 -0.12285 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 H 1S 0.09724 0.21388 0.21209 -0.20827 -0.26594 6 3 H 1S 0.13853 0.15496 0.24864 -0.26646 0.12875 7 4 C 1S 0.51158 0.34227 -0.25909 0.29553 0.00050 8 1PX -0.10905 0.23955 0.22562 0.19976 -0.31847 9 1PY -0.09313 -0.09981 -0.25424 0.14192 -0.28074 10 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00002 11 5 H 1S 0.16781 0.17295 -0.16764 0.27875 -0.26467 12 6 C 1S 0.53431 -0.30594 -0.26968 -0.28147 -0.02933 13 1PX 0.09727 0.24246 -0.21810 0.16234 0.33780 14 1PY -0.09973 0.11083 -0.27158 -0.13346 -0.28477 15 1PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 16 7 C 1S 0.35909 -0.46152 0.38410 0.25015 -0.07723 17 1PX 0.12456 -0.00196 -0.06076 -0.13020 0.35424 18 1PY 0.11700 -0.11341 -0.13733 -0.31166 -0.14789 19 1PZ -0.00001 0.00000 0.00001 0.00001 0.00000 20 8 H 1S 0.17855 -0.13768 -0.20146 -0.24803 -0.27675 21 9 H 1S 0.10738 -0.20796 0.21098 0.20857 -0.26117 22 10 H 1S 0.14888 -0.14769 0.24894 0.24016 0.14756 6 7 8 9 10 O O O O O Eigenvalues -- -0.55502 -0.50578 -0.45086 -0.45056 -0.44371 1 1 C 1S -0.01464 -0.06492 -0.01901 -0.00010 -0.03122 2 1PX -0.07928 0.50362 -0.36431 -0.00207 -0.00998 3 1PY 0.42352 -0.01147 -0.21896 -0.00119 -0.37118 4 1PZ 0.00000 0.00000 -0.00225 0.39649 0.00005 5 2 H 1S -0.06623 0.33724 -0.30659 -0.00174 -0.02578 6 3 H 1S -0.27809 -0.14572 0.29002 0.00162 0.22301 7 4 C 1S 0.00908 -0.04758 -0.01591 -0.00010 0.09219 8 1PX 0.26056 -0.00333 0.39251 0.00226 -0.12694 9 1PY -0.30885 0.31184 0.23615 0.00131 0.31055 10 1PZ 0.00000 0.00001 -0.00321 0.56144 0.00006 11 5 H 1S -0.08628 0.17675 0.32492 0.00181 0.22405 12 6 C 1S 0.02594 0.04604 -0.04298 -0.00024 -0.05958 13 1PX -0.26499 0.03154 -0.38576 -0.00219 0.15726 14 1PY -0.36271 -0.26331 0.02455 0.00021 -0.36045 15 1PZ 0.00002 0.00002 -0.00330 0.58485 0.00007 16 7 C 1S -0.02425 0.05728 0.00033 0.00000 0.02231 17 1PX 0.12732 0.48632 0.29139 0.00168 -0.23282 18 1PY 0.47155 -0.03669 0.04034 0.00020 0.38106 19 1PZ -0.00002 0.00000 -0.00244 0.43070 0.00004 20 8 H 1S -0.14041 -0.15818 0.13741 0.00082 -0.36745 21 9 H 1S -0.11141 -0.32743 -0.23732 -0.00136 0.19750 22 10 H 1S -0.29642 0.17459 0.11033 0.00066 -0.32765 11 12 13 14 15 O V V V V Eigenvalues -- -0.34111 0.00446 0.08050 0.17752 0.18500 1 1 C 1S 0.00000 0.00000 0.00000 -0.07716 -0.08179 2 1PX 0.00000 0.00001 0.00000 0.21847 -0.08697 3 1PY 0.00000 0.00001 0.00001 -0.21449 -0.31081 4 1PZ 0.58930 0.58447 0.39230 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00001 -0.19000 0.18311 6 3 H 1S 0.00001 0.00000 0.00000 -0.02198 -0.27509 7 4 C 1S 0.00000 0.00000 0.00000 -0.15866 0.07161 8 1PX 0.00002 -0.00002 -0.00002 0.49149 -0.22697 9 1PY 0.00002 -0.00001 -0.00002 -0.22322 -0.36536 10 1PZ 0.42472 -0.42941 -0.56568 -0.00001 0.00002 11 5 H 1S 0.00001 0.00000 0.00001 0.07061 0.41428 12 6 C 1S 0.00000 0.00000 0.00000 0.11073 -0.05426 13 1PX -0.00002 -0.00001 0.00002 0.50920 -0.25894 14 1PY -0.00001 -0.00001 0.00002 -0.13205 -0.33113 15 1PZ -0.39099 -0.39782 0.58890 -0.00001 0.00002 16 7 C 1S 0.00000 0.00000 0.00000 0.00677 -0.07712 17 1PX -0.00001 0.00001 -0.00001 0.21640 -0.13432 18 1PY -0.00002 0.00002 -0.00002 -0.06419 -0.33597 19 1PZ -0.56521 0.56191 -0.42343 0.00000 0.00001 20 8 H 1S 0.00000 0.00000 0.00000 0.30590 0.25077 21 9 H 1S 0.00000 0.00000 0.00000 0.26441 -0.08546 22 10 H 1S 0.00000 0.00000 0.00000 -0.19677 -0.17745 16 17 18 19 20 V V V V V Eigenvalues -- 0.21200 0.21594 0.21953 0.22089 0.23270 1 1 C 1S -0.21013 -0.01860 0.31589 -0.36088 0.02345 2 1PX 0.38213 -0.29979 0.04675 -0.06535 0.25165 3 1PY -0.18345 -0.18902 0.23172 0.33023 -0.18626 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2 H 1S -0.20627 0.29911 -0.28553 0.29901 -0.21807 6 3 H 1S 0.11516 -0.31225 -0.00599 0.46933 -0.06825 7 4 C 1S 0.17181 -0.19330 -0.43525 -0.07975 0.38822 8 1PX 0.15932 -0.00828 -0.08783 -0.05001 -0.08027 9 1PY -0.38049 -0.21019 0.03691 -0.04306 -0.03889 10 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 11 5 H 1S 0.10621 0.30986 0.32695 0.09752 -0.18498 12 6 C 1S 0.19281 -0.02242 0.45090 0.02002 -0.03887 13 1PX -0.05941 0.11377 -0.06539 -0.04094 -0.38083 14 1PY 0.06973 0.37883 -0.03019 -0.25452 0.09183 15 1PZ 0.00000 -0.00002 0.00000 0.00001 0.00001 16 7 C 1S -0.14918 -0.04565 -0.20449 -0.40503 -0.23574 17 1PX -0.35344 0.23824 -0.05122 0.05985 0.39174 18 1PY 0.18520 0.32866 -0.28647 0.03047 -0.12442 19 1PZ 0.00000 -0.00002 0.00001 0.00000 -0.00001 20 8 H 1S -0.21522 -0.25329 -0.32567 0.16553 -0.17926 21 9 H 1S -0.23536 0.25357 0.10984 0.33861 0.48956 22 10 H 1S 0.42503 0.23912 -0.06494 0.22150 -0.07092 21 22 V V Eigenvalues -- 0.23539 0.24362 1 1 C 1S -0.25642 0.28285 2 1PX -0.25586 -0.15079 3 1PY -0.16055 -0.17141 4 1PZ 0.00000 0.00001 5 2 H 1S 0.38807 -0.04697 6 3 H 1S -0.01992 -0.40336 7 4 C 1S 0.10885 0.00396 8 1PX 0.39103 0.11094 9 1PY 0.08207 0.29866 10 1PZ -0.00002 -0.00001 11 5 H 1S -0.28471 -0.23671 12 6 C 1S 0.44154 0.08269 13 1PX -0.06089 0.03816 14 1PY 0.02757 -0.35120 15 1PZ 0.00000 0.00001 16 7 C 1S -0.03764 -0.38003 17 1PX -0.09727 -0.17563 18 1PY -0.31000 0.10561 19 1PZ 0.00001 0.00000 20 8 H 1S -0.31534 0.19965 21 9 H 1S -0.04812 0.09184 22 10 H 1S -0.17694 0.42317 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13306 2 1PX 0.03451 1.10165 3 1PY -0.05275 0.04793 1.07082 4 1PZ 0.00000 0.00000 0.00000 1.00898 5 2 H 1S 0.55709 0.81179 0.03182 -0.00001 0.85413 6 3 H 1S 0.55209 -0.34906 -0.73352 0.00002 -0.00959 7 4 C 1S 0.30504 -0.27365 0.40173 0.00000 -0.01566 8 1PX 0.26630 -0.10532 0.33250 0.00003 -0.00776 9 1PY -0.44137 0.34131 -0.41636 0.00002 0.01198 10 1PZ 0.00000 0.00001 0.00001 0.94580 0.00000 11 5 H 1S -0.00477 0.00401 -0.01348 0.00000 -0.01998 12 6 C 1S -0.00052 0.01228 0.00950 0.00000 0.04854 13 1PX -0.00770 0.01888 -0.01230 0.00000 0.06764 14 1PY 0.01272 0.00549 0.01106 0.00000 -0.00615 15 1PZ 0.00000 0.00000 0.00000 0.00297 0.00000 16 7 C 1S -0.03238 0.02124 0.01506 0.00000 0.01272 17 1PX -0.02161 0.00776 0.00841 -0.00001 0.00791 18 1PY 0.01528 -0.00827 -0.04123 -0.00001 -0.00713 19 1PZ 0.00000 0.00000 0.00000 -0.32461 0.00000 20 8 H 1S 0.04734 -0.03628 0.05441 0.00000 -0.01251 21 9 H 1S 0.01276 -0.00783 -0.00634 0.00000 0.00271 22 10 H 1S 0.00222 -0.01857 -0.00274 0.00000 -0.00089 6 7 8 9 10 6 3 H 1S 0.85004 7 4 C 1S 0.00231 1.08886 8 1PX -0.00512 0.02240 0.99920 9 1PY 0.02529 0.06620 0.03680 1.05414 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99121 11 5 H 1S 0.08490 0.55403 0.40261 0.70333 -0.00004 12 6 C 1S -0.01779 0.29709 -0.48398 -0.00936 0.00002 13 1PX -0.02133 0.50826 -0.63483 -0.00038 0.00003 14 1PY 0.00140 -0.01338 0.00388 0.10411 0.00001 15 1PZ 0.00000 -0.00001 0.00003 0.00001 0.32461 16 7 C 1S 0.00120 -0.00157 0.00460 0.00901 0.00000 17 1PX 0.01692 -0.01518 0.01780 -0.01008 0.00000 18 1PY -0.00123 0.00991 0.00877 0.00683 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00352 20 8 H 1S 0.00754 -0.01366 0.01041 0.00641 0.00000 21 9 H 1S -0.00036 0.05430 -0.07050 -0.00474 0.00000 22 10 H 1S 0.06112 -0.02159 0.02524 0.00107 0.00000 11 12 13 14 15 11 5 H 1S 0.85675 12 6 C 1S -0.02030 1.08018 13 1PX -0.02201 -0.03440 1.00208 14 1PY -0.00379 0.06170 -0.03961 1.05263 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98987 16 7 C 1S 0.04708 0.32401 -0.26922 -0.43398 0.00002 17 1PX 0.03638 0.27367 -0.08801 -0.32559 0.00003 18 1PY 0.05324 0.42482 -0.33694 -0.40195 0.00005 19 1PZ 0.00000 -0.00002 0.00004 0.00005 0.94579 20 8 H 1S -0.01898 0.54968 -0.36880 0.72393 -0.00002 21 9 H 1S -0.01435 -0.01295 0.00291 0.01017 0.00000 22 10 H 1S 0.00895 0.00160 0.00636 0.01892 0.00000 16 17 18 19 20 16 7 C 1S 1.12478 17 1PX -0.03592 1.10696 18 1PY -0.05991 -0.04688 1.06991 19 1PZ 0.00000 0.00000 0.00000 1.00994 20 8 H 1S -0.00841 -0.00041 -0.02498 0.00000 0.85634 21 9 H 1S 0.55239 -0.81452 0.01191 0.00002 -0.02381 22 10 H 1S 0.55167 0.36062 -0.72656 0.00002 0.09184 21 22 21 9 H 1S 0.85190 22 10 H 1S -0.00853 0.84655 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13306 2 1PX 0.00000 1.10165 3 1PY 0.00000 0.00000 1.07082 4 1PZ 0.00000 0.00000 0.00000 1.00898 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85413 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85004 7 4 C 1S 0.00000 1.08886 8 1PX 0.00000 0.00000 0.99920 9 1PY 0.00000 0.00000 0.00000 1.05414 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99121 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85675 12 6 C 1S 0.00000 1.08018 13 1PX 0.00000 0.00000 1.00208 14 1PY 0.00000 0.00000 0.00000 1.05263 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98987 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12478 17 1PX 0.00000 1.10696 18 1PY 0.00000 0.00000 1.06991 19 1PZ 0.00000 0.00000 0.00000 1.00994 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85634 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 0.85190 22 10 H 1S 0.00000 0.84655 Gross orbital populations: 1 1 1 C 1S 1.13306 2 1PX 1.10165 3 1PY 1.07082 4 1PZ 1.00898 5 2 H 1S 0.85413 6 3 H 1S 0.85004 7 4 C 1S 1.08886 8 1PX 0.99920 9 1PY 1.05414 10 1PZ 0.99121 11 5 H 1S 0.85675 12 6 C 1S 1.08018 13 1PX 1.00208 14 1PY 1.05263 15 1PZ 0.98987 16 7 C 1S 1.12478 17 1PX 1.10696 18 1PY 1.06991 19 1PZ 1.00994 20 8 H 1S 0.85634 21 9 H 1S 0.85190 22 10 H 1S 0.84655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.314515 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854134 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133412 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856754 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124764 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.311580 0.000000 0.000000 0.000000 8 H 0.000000 0.856342 0.000000 0.000000 9 H 0.000000 0.000000 0.851903 0.000000 10 H 0.000000 0.000000 0.000000 0.846552 Mulliken charges: 1 1 C -0.314515 2 H 0.145866 3 H 0.149958 4 C -0.133412 5 H 0.143246 6 C -0.124764 7 C -0.311580 8 H 0.143658 9 H 0.148097 10 H 0.153448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 4 C 0.009834 6 C 0.018893 7 C -0.010036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0516 Y= -0.0329 Z= 0.0000 Tot= 0.0612 N-N= 7.171997680198D+01 E-N=-1.164442927859D+02 KE=-1.315693426930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.067992 -1.042880 2 O -0.927000 -0.904388 3 O -0.820014 -0.803412 4 O -0.665149 -0.657833 5 O -0.630158 -0.593897 6 O -0.555017 -0.488110 7 O -0.505781 -0.477463 8 O -0.450860 -0.436120 9 O -0.450560 -0.413607 10 O -0.443712 -0.432060 11 O -0.341107 -0.328698 12 V 0.004464 -0.250665 13 V 0.080502 -0.199663 14 V 0.177521 -0.159981 15 V 0.185000 -0.182448 16 V 0.211997 -0.175758 17 V 0.215937 -0.181630 18 V 0.219532 -0.206192 19 V 0.220886 -0.218089 20 V 0.232695 -0.169359 21 V 0.235386 -0.173807 22 V 0.243616 -0.183664 Total kinetic energy from orbitals=-1.315693426930D+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 -0.002808127 0.007207423 -0.000001820 2 1 0.004810921 -0.009456567 0.000001326 3 1 0.002729158 0.008846550 -0.000000106 4 6 -0.082848088 0.094104659 0.000005049 5 1 0.007996674 -0.001998608 -0.000001440 6 6 0.065514045 -0.060485738 -0.000000584 7 6 -0.001012202 -0.035892607 -0.000002352 8 1 0.004140758 -0.006538907 -0.000000517 9 1 -0.006487993 0.006432904 0.000000070 10 1 0.007964854 -0.002219109 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.094104659 RMS 0.029153164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120942960 RMS 0.022835656 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02890 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.53930 0.53930 0.60481 RFO step: Lambda=-3.36341312D-02 EMin= 2.68137385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15378235 RMS(Int)= 0.00397542 Iteration 2 RMS(Cart)= 0.00434628 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01056 0.00000 -0.02835 -0.02835 2.04707 R2 2.07542 -0.00892 0.00000 -0.02395 -0.02395 2.05147 R3 2.56096 -0.00473 0.00000 -0.00826 -0.00826 2.55270 R4 2.07542 0.00151 0.00000 0.00405 0.00405 2.07946 R5 2.56096 0.12094 0.00000 0.21110 0.21110 2.77205 R6 2.50562 0.02862 0.00000 0.04482 0.04482 2.55044 R7 2.07542 0.00317 0.00000 0.00852 0.00852 2.08393 R8 2.07542 -0.00892 0.00000 -0.02395 -0.02395 2.05147 R9 2.07542 -0.00757 0.00000 -0.02033 -0.02033 2.05509 A1 1.99956 -0.00246 0.00000 -0.01268 -0.01268 1.98688 A2 2.14180 -0.00025 0.00000 -0.00128 -0.00128 2.14052 A3 2.14183 0.00270 0.00000 0.01396 0.01396 2.15579 A4 1.99956 -0.00101 0.00000 0.00629 0.00629 2.00585 A5 2.14180 0.01884 0.00000 0.07427 0.07427 2.21607 A6 2.14183 -0.01783 0.00000 -0.08056 -0.08056 2.06127 A7 2.14178 0.01968 0.00000 0.07760 0.07760 2.21938 A8 1.99958 -0.00252 0.00000 -0.00097 -0.00097 1.99861 A9 2.14183 -0.01717 0.00000 -0.07664 -0.07664 2.06520 A10 2.14180 0.00044 0.00000 0.00228 0.00228 2.14408 A11 2.14183 0.00323 0.00000 0.01668 0.01668 2.15851 A12 1.99956 -0.00367 0.00000 -0.01896 -0.01896 1.98059 D1 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D2 -3.14155 0.00000 0.00000 -0.00002 -0.00001 -3.14157 D3 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.120943 0.000450 NO RMS Force 0.022836 0.000300 NO Maximum Displacement 0.424890 0.001800 NO RMS Displacement 0.154856 0.001200 NO Predicted change in Energy=-1.806212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719720 2.002972 0.000001 2 1 0 -3.241284 2.952411 0.000015 3 1 0 -3.378760 1.140318 -0.000022 4 6 0 -1.371956 1.912018 0.000003 5 1 0 -0.842044 2.876426 0.000056 6 6 0 -0.570649 0.683310 -0.000043 7 6 0 -1.026231 -0.587107 -0.000100 8 1 0 0.519726 0.848190 -0.000022 9 1 0 -0.366491 -1.449229 -0.000125 10 1 0 -2.081683 -0.849196 -0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083265 0.000000 3 H 1.085590 1.817300 0.000000 4 C 1.350829 2.139347 2.150065 0.000000 5 H 2.070891 2.400443 3.073922 1.100404 0.000000 6 C 2.521907 3.504441 2.845056 1.466907 2.209844 7 C 3.094579 4.175482 2.918628 2.522925 3.468427 8 H 3.439118 4.309634 3.909416 2.170298 2.442981 9 H 4.177964 5.257268 3.972344 3.508410 4.351716 10 H 2.922662 3.974530 2.374989 2.850967 3.926444 6 7 8 9 10 6 C 0.000000 7 C 1.349636 0.000000 8 H 1.102771 2.109517 0.000000 9 H 2.142289 1.085592 2.462421 0.000000 10 H 2.152161 1.087506 3.106195 1.817119 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 1.544380 -0.508969 -0.000036 2 1 0 2.624631 -0.428221 -0.000050 3 1 0 1.180846 -1.531881 -0.000013 4 6 0 0.732988 0.571023 -0.000038 5 1 0 1.252240 1.541213 -0.000091 6 6 0 -0.733918 0.572406 0.000008 7 6 0 -1.550192 -0.502402 0.000064 8 1 0 -1.190490 1.576222 -0.000013 9 1 0 -2.632630 -0.419711 0.000090 10 1 0 -1.194143 -1.529971 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0970621 5.6060976 4.4291458 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 70.2820791116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 0.000000 0.002261 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486467938665E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-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 0.014605127 -0.008629260 -0.000001001 2 1 0.001025254 -0.002416074 0.000000727 3 1 0.001878304 0.002733824 -0.000000364 4 6 -0.021094850 0.004565725 0.000000902 5 1 0.006689155 -0.006294695 -0.000001152 6 6 -0.001986337 -0.012370363 0.000000329 7 6 0.000658574 0.016493543 0.000000244 8 1 -0.003886583 0.001282295 -0.000000062 9 1 -0.002064863 0.003197623 0.000000032 10 1 0.004176219 0.001437383 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.021094850 RMS 0.006673475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020823407 RMS 0.006102856 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-02 DEPred=-1.81D-02 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1628D-01 Trust test= 7.40D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02881 Eigenvalues --- 0.03069 0.03069 0.15197 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.22000 0.23746 Eigenvalues --- 0.33088 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33968 0.49662 0.57055 0.72766 RFO step: Lambda=-2.27854271D-03 EMin= 2.68137385D-02 Quartic linear search produced a step of -0.12115. Iteration 1 RMS(Cart)= 0.04178777 RMS(Int)= 0.00037919 Iteration 2 RMS(Cart)= 0.00050156 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04707 -0.00261 0.00343 -0.01123 -0.00780 2.03928 R2 2.05147 -0.00331 0.00290 -0.01234 -0.00944 2.04203 R3 2.55270 -0.01803 0.00100 -0.03065 -0.02965 2.52304 R4 2.07946 -0.00230 -0.00049 -0.00527 -0.00576 2.07370 R5 2.77205 -0.01011 -0.02557 0.01964 -0.00593 2.76612 R6 2.55044 -0.02082 -0.00543 -0.02238 -0.02781 2.52263 R7 2.08393 -0.00365 -0.00103 -0.00805 -0.00908 2.07485 R8 2.05147 -0.00379 0.00290 -0.01358 -0.01068 2.04079 R9 2.05509 -0.00440 0.00246 -0.01456 -0.01210 2.04299 A1 1.98688 -0.00029 0.00154 -0.00317 -0.00163 1.98525 A2 2.14052 0.00025 0.00016 0.00118 0.00133 2.14185 A3 2.15579 0.00005 -0.00169 0.00199 0.00030 2.15609 A4 2.00585 0.01228 -0.00076 0.06217 0.06141 2.06726 A5 2.21607 -0.00607 -0.00900 -0.01347 -0.02246 2.19360 A6 2.06127 -0.00621 0.00976 -0.04870 -0.03894 2.02232 A7 2.21938 -0.00653 -0.00940 -0.01478 -0.02418 2.19520 A8 1.99861 0.00134 0.00012 0.00165 0.00176 2.00037 A9 2.06520 0.00519 0.00928 0.01313 0.02242 2.08762 A10 2.14408 -0.00015 -0.00028 -0.00052 -0.00080 2.14328 A11 2.15851 -0.00032 -0.00202 0.00031 -0.00171 2.15680 A12 1.98059 0.00047 0.00230 0.00022 0.00251 1.98311 D1 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D3 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.020823 0.000450 NO RMS Force 0.006103 0.000300 NO Maximum Displacement 0.111003 0.001800 NO RMS Displacement 0.041677 0.001200 NO Predicted change in Energy=-1.375414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705431 1.972385 -0.000002 2 1 0 -3.250128 2.903967 0.000021 3 1 0 -3.339657 1.097488 -0.000034 4 6 0 -1.371469 1.916381 0.000004 5 1 0 -0.808767 2.858483 0.000052 6 6 0 -0.568250 0.692675 -0.000041 7 6 0 -1.045428 -0.554043 -0.000097 8 1 0 0.517175 0.858134 -0.000022 9 1 0 -0.406773 -1.424900 -0.000126 10 1 0 -2.100364 -0.790456 -0.000121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079139 0.000000 3 H 1.080596 1.808696 0.000000 4 C 1.335137 2.122425 2.131748 0.000000 5 H 2.093444 2.441785 3.083263 1.097356 0.000000 6 C 2.491024 3.475958 2.800816 1.463768 2.179122 7 C 3.022986 4.101040 2.826843 2.491846 3.420722 8 H 3.409801 4.286958 3.864252 2.164916 2.399900 9 H 4.101874 5.179166 3.868365 3.477758 4.302206 10 H 2.828320 3.869201 2.258357 2.803257 3.870785 6 7 8 9 10 6 C 0.000000 7 C 1.334917 0.000000 8 H 1.097964 2.106175 0.000000 9 H 2.123723 1.079941 2.462910 0.000000 10 H 2.132381 1.081102 3.093439 1.808527 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 1.510283 -0.509621 -0.000033 2 1 0 2.588000 -0.454255 -0.000056 3 1 0 1.126461 -1.519754 -0.000001 4 6 0 0.731936 0.575169 -0.000039 5 1 0 1.211179 1.562345 -0.000087 6 6 0 -0.731832 0.575793 0.000006 7 6 0 -1.512702 -0.506909 0.000063 8 1 0 -1.188691 1.574194 -0.000013 9 1 0 -2.591164 -0.450404 0.000091 10 1 0 -1.131895 -1.518723 0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9191493 5.8306868 4.5597665 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 70.6933326449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001138 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470687059894E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-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 -0.000867423 -0.002281281 -0.000000472 2 1 -0.000976140 0.000117965 0.000000414 3 1 -0.000691880 0.000319003 -0.000000228 4 6 -0.001364287 0.004332170 0.000000574 5 1 0.002560808 -0.002428533 -0.000000564 6 6 0.004117819 -0.000092102 0.000000474 7 6 -0.001456128 0.000191693 -0.000000207 8 1 -0.001239223 0.000819602 -0.000000009 9 1 -0.000356997 -0.000465288 -0.000000070 10 1 0.000273451 -0.000513229 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332170 RMS 0.001444529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043245 RMS 0.001159846 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-03 DEPred=-1.38D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 8.4853D-01 2.8636D-01 Trust test= 1.15D+00 RLast= 9.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02884 Eigenvalues --- 0.03069 0.03069 0.12007 0.16000 0.16000 Eigenvalues --- 0.16000 0.16079 0.16173 0.21993 0.22289 Eigenvalues --- 0.33566 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.34306 0.53571 0.57013 0.76567 RFO step: Lambda=-2.36681613D-04 EMin= 2.68137384D-02 Quartic linear search produced a step of 0.13995. Iteration 1 RMS(Cart)= 0.01290155 RMS(Int)= 0.00011652 Iteration 2 RMS(Cart)= 0.00011837 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03928 0.00059 -0.00109 0.00221 0.00112 2.04040 R2 2.04203 0.00015 -0.00132 0.00084 -0.00049 2.04154 R3 2.52304 0.00246 -0.00415 0.00700 0.00285 2.52590 R4 2.07370 -0.00077 -0.00081 -0.00223 -0.00304 2.07066 R5 2.76612 0.00078 -0.00083 0.00501 0.00418 2.77030 R6 2.52263 0.00129 -0.00389 0.00482 0.00093 2.52356 R7 2.07485 -0.00110 -0.00127 -0.00310 -0.00437 2.07048 R8 2.04079 0.00016 -0.00149 0.00097 -0.00052 2.04027 R9 2.04299 -0.00015 -0.00169 0.00001 -0.00168 2.04130 A1 1.98525 -0.00104 -0.00023 -0.00748 -0.00771 1.97754 A2 2.14185 0.00056 0.00019 0.00393 0.00412 2.14597 A3 2.15609 0.00049 0.00004 0.00354 0.00359 2.15968 A4 2.06726 0.00404 0.00859 0.02403 0.03262 2.09988 A5 2.19360 -0.00095 -0.00314 -0.00294 -0.00608 2.18752 A6 2.02232 -0.00310 -0.00545 -0.02109 -0.02654 1.99579 A7 2.19520 -0.00126 -0.00338 -0.00445 -0.00784 2.18736 A8 2.00037 -0.00041 0.00025 -0.00443 -0.00418 1.99619 A9 2.08762 0.00166 0.00314 0.00888 0.01202 2.09964 A10 2.14328 0.00038 -0.00011 0.00285 0.00274 2.14602 A11 2.15680 0.00038 -0.00024 0.00293 0.00269 2.15950 A12 1.98311 -0.00076 0.00035 -0.00578 -0.00543 1.97767 D1 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.004043 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.043910 0.001800 NO RMS Displacement 0.012893 0.001200 NO Predicted change in Energy=-1.472691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706452 1.966595 -0.000004 2 1 0 -3.262518 2.892128 0.000028 3 1 0 -3.336838 1.089244 -0.000043 4 6 0 -1.370585 1.920943 0.000005 5 1 0 -0.785531 2.847427 0.000049 6 6 0 -0.564051 0.696767 -0.000039 7 6 0 -1.049031 -0.547465 -0.000096 8 1 0 0.518094 0.868264 -0.000022 9 1 0 -0.418278 -1.423721 -0.000127 10 1 0 -2.103900 -0.780070 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079732 0.000000 3 H 1.080339 1.804415 0.000000 4 C 1.336647 2.126643 2.134917 0.000000 5 H 2.113245 2.477391 3.098448 1.095748 0.000000 6 C 2.490451 3.478697 2.800426 1.465982 2.162034 7 C 3.011236 4.090272 2.812984 2.489264 3.405103 8 H 3.406468 4.288246 3.861260 2.162230 2.369920 9 H 4.090230 5.168777 3.851361 3.477594 4.286908 10 H 2.811981 3.850640 2.239301 2.798789 3.859642 6 7 8 9 10 6 C 0.000000 7 C 1.335409 0.000000 8 H 1.095650 2.111911 0.000000 9 H 2.125493 1.079663 2.475881 0.000000 10 H 2.133584 1.080211 3.097072 1.804331 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 1.506061 -0.510658 -0.000030 2 1 0 2.584840 -0.465309 -0.000063 3 1 0 1.120708 -1.519932 0.000009 4 6 0 0.732487 0.579391 -0.000040 5 1 0 1.183815 1.577873 -0.000084 6 6 0 -0.733495 0.578715 0.000004 7 6 0 -1.505175 -0.511161 0.000062 8 1 0 -1.186105 1.576508 -0.000012 9 1 0 -2.583936 -0.467032 0.000093 10 1 0 -1.118593 -1.519828 0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7054627 5.8683369 4.5724222 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 70.7086170924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000950 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469218684439E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 0.001941287 -0.000118405 0.000000114 2 1 -0.000243593 0.000142943 0.000000023 3 1 -0.000168212 -0.000036159 -0.000000099 4 6 -0.001957998 0.001705631 0.000000076 5 1 -0.000331046 -0.000405327 -0.000000095 6 6 0.001239010 -0.000987728 -0.000000040 7 6 0.000099019 0.000368224 0.000000011 8 1 -0.000401569 -0.000024081 0.000000028 9 1 0.000049282 -0.000402331 -0.000000025 10 1 -0.000226180 -0.000242766 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957998 RMS 0.000683159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528986 RMS 0.000409191 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-04 DEPred=-1.47D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 8.4853D-01 1.4141D-01 Trust test= 9.97D-01 RLast= 4.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02885 Eigenvalues --- 0.03069 0.03069 0.11203 0.16000 0.16000 Eigenvalues --- 0.16004 0.16105 0.16316 0.22003 0.22348 Eigenvalues --- 0.33305 0.33875 0.33875 0.33875 0.33924 Eigenvalues --- 0.34683 0.56159 0.58386 0.75739 RFO step: Lambda=-1.25197219D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.01838. Iteration 1 RMS(Cart)= 0.00095576 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04040 0.00025 0.00002 0.00075 0.00077 2.04117 R2 2.04154 0.00013 -0.00001 0.00031 0.00030 2.04184 R3 2.52590 -0.00153 0.00005 -0.00303 -0.00298 2.52292 R4 2.07066 -0.00052 -0.00006 -0.00174 -0.00179 2.06887 R5 2.77030 0.00149 0.00008 0.00304 0.00312 2.77342 R6 2.52356 0.00029 0.00002 0.00034 0.00036 2.52392 R7 2.07048 -0.00040 -0.00008 -0.00145 -0.00153 2.06895 R8 2.04027 0.00036 -0.00001 0.00099 0.00098 2.04125 R9 2.04130 0.00027 -0.00003 0.00069 0.00066 2.04196 A1 1.97754 -0.00017 -0.00014 -0.00138 -0.00152 1.97602 A2 2.14597 0.00011 0.00008 0.00085 0.00092 2.14689 A3 2.15968 0.00007 0.00007 0.00053 0.00060 2.16027 A4 2.09988 -0.00006 0.00060 0.00119 0.00179 2.10167 A5 2.18752 0.00000 -0.00011 -0.00048 -0.00059 2.18693 A6 1.99579 0.00007 -0.00049 -0.00071 -0.00120 1.99459 A7 2.18736 0.00007 -0.00014 -0.00024 -0.00039 2.18698 A8 1.99619 -0.00007 -0.00008 -0.00059 -0.00067 1.99552 A9 2.09964 0.00001 0.00022 0.00083 0.00105 2.10069 A10 2.14602 0.00014 0.00005 0.00098 0.00103 2.14704 A11 2.15950 0.00012 0.00005 0.00085 0.00090 2.16040 A12 1.97767 -0.00026 -0.00010 -0.00183 -0.00193 1.97574 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-6.305252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705465 1.966892 -0.000004 2 1 0 -3.263253 2.891864 0.000030 3 1 0 -3.335842 1.089339 -0.000046 4 6 0 -1.371143 1.922244 0.000005 5 1 0 -0.785600 2.847296 0.000049 6 6 0 -0.563548 0.696790 -0.000039 7 6 0 -1.048923 -0.547493 -0.000096 8 1 0 0.517661 0.869016 -0.000023 9 1 0 -0.418997 -1.424984 -0.000127 10 1 0 -2.103982 -0.780850 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080139 0.000000 3 H 1.080497 1.803986 0.000000 4 C 1.335069 2.126087 2.133957 0.000000 5 H 2.112107 2.478054 3.097443 1.094798 0.000000 6 C 2.490175 3.479477 2.799948 1.467633 2.161940 7 C 3.011024 4.090530 2.812333 2.490668 3.404987 8 H 3.404978 4.288033 3.859796 2.162607 2.368983 9 H 4.090570 5.169620 3.850949 3.480016 4.287981 10 H 2.812804 3.851329 2.239438 2.800673 3.860256 6 7 8 9 10 6 C 0.000000 7 C 1.335601 0.000000 8 H 1.094840 2.112033 0.000000 9 H 2.126692 1.080184 2.477855 0.000000 10 H 2.134562 1.080558 3.097591 1.803908 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 1.505373 -0.510749 -0.000031 2 1 0 2.584654 -0.467710 -0.000064 3 1 0 1.119318 -1.519925 0.000011 4 6 0 0.734057 0.578967 -0.000040 5 1 0 1.184442 1.576833 -0.000083 6 6 0 -0.733576 0.579240 0.000005 7 6 0 -1.505651 -0.510590 0.000062 8 1 0 -1.184542 1.576890 -0.000012 9 1 0 -2.584966 -0.467267 0.000093 10 1 0 -1.120120 -1.520031 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7085129 5.8667112 4.5715838 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 70.7072117389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000247 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469150776310E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136564 0.000055362 -0.000000067 2 1 -0.000145078 0.000060580 0.000000033 3 1 -0.000158005 -0.000052248 0.000000022 4 6 0.000257494 0.000394181 0.000000005 5 1 -0.000098885 0.000005853 0.000000012 6 6 0.000267536 -0.000712842 -0.000000032 7 6 0.000168356 0.000433002 0.000000039 8 1 -0.000094268 -0.000020536 0.000000005 9 1 -0.000000987 -0.000088390 -0.000000010 10 1 -0.000059598 -0.000074962 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712842 RMS 0.000193861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541854 RMS 0.000143671 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.79D-06 DEPred=-6.31D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-03 DXNew= 8.4853D-01 1.9483D-02 Trust test= 1.08D+00 RLast= 6.49D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02886 Eigenvalues --- 0.03069 0.03069 0.10822 0.15509 0.16000 Eigenvalues --- 0.16000 0.16066 0.16157 0.22007 0.22314 Eigenvalues --- 0.30811 0.33776 0.33875 0.33875 0.33901 Eigenvalues --- 0.34091 0.48510 0.71430 0.79926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.00467355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08286 -0.08286 Iteration 1 RMS(Cart)= 0.00049819 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04117 0.00013 0.00006 0.00040 0.00047 2.04163 R2 2.04184 0.00013 0.00002 0.00040 0.00043 2.04227 R3 2.52292 0.00044 -0.00025 0.00064 0.00039 2.52331 R4 2.06887 -0.00005 -0.00015 -0.00025 -0.00040 2.06847 R5 2.77342 0.00054 0.00026 0.00109 0.00135 2.77478 R6 2.52392 -0.00029 0.00003 -0.00065 -0.00062 2.52330 R7 2.06895 -0.00010 -0.00013 -0.00041 -0.00054 2.06841 R8 2.04125 0.00007 0.00008 0.00022 0.00030 2.04155 R9 2.04196 0.00007 0.00005 0.00021 0.00026 2.04222 A1 1.97602 -0.00013 -0.00013 -0.00094 -0.00107 1.97495 A2 2.14689 0.00006 0.00008 0.00045 0.00052 2.14742 A3 2.16027 0.00007 0.00005 0.00049 0.00054 2.16082 A4 2.10167 -0.00010 0.00015 -0.00027 -0.00012 2.10154 A5 2.18693 0.00003 -0.00005 -0.00002 -0.00007 2.18687 A6 1.99459 0.00008 -0.00010 0.00029 0.00019 1.99478 A7 2.18698 0.00001 -0.00003 -0.00011 -0.00014 2.18683 A8 1.99552 0.00000 -0.00006 -0.00001 -0.00006 1.99546 A9 2.10069 -0.00001 0.00009 0.00012 0.00021 2.10089 A10 2.14704 0.00003 0.00009 0.00024 0.00032 2.14737 A11 2.16040 0.00005 0.00007 0.00034 0.00041 2.16081 A12 1.97574 -0.00008 -0.00016 -0.00057 -0.00073 1.97501 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-8.147116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705520 1.967160 -0.000004 2 1 0 -3.263934 2.892044 0.000030 3 1 0 -3.336492 1.089758 -0.000046 4 6 0 -1.370991 1.922525 0.000005 5 1 0 -0.785689 2.847481 0.000048 6 6 0 -0.563065 0.696431 -0.000039 7 6 0 -1.048560 -0.547450 -0.000096 8 1 0 0.517860 0.868626 -0.000022 9 1 0 -0.418996 -1.425395 -0.000127 10 1 0 -2.103704 -0.781066 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080386 0.000000 3 H 1.080722 1.803746 0.000000 4 C 1.335276 2.126782 2.134642 0.000000 5 H 2.112041 2.478645 3.097771 1.094588 0.000000 6 C 2.490957 3.480720 2.801179 1.468349 2.162539 7 C 3.011443 4.091210 2.813376 2.490931 3.405093 8 H 3.405431 4.289077 3.860690 2.162974 2.369622 9 H 4.091165 5.170489 3.851984 3.480641 4.288582 10 H 2.813349 3.851995 2.240480 2.801119 3.860507 6 7 8 9 10 6 C 0.000000 7 C 1.335271 0.000000 8 H 1.094554 2.111621 0.000000 9 H 2.126712 1.080342 2.477950 0.000000 10 H 2.134612 1.080696 3.097431 1.803718 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 1.505761 -0.510566 -0.000030 2 1 0 2.585305 -0.467932 -0.000065 3 1 0 1.120315 -1.520216 0.000011 4 6 0 0.734172 0.579210 -0.000040 5 1 0 1.184455 1.576891 -0.000083 6 6 0 -0.734177 0.579180 0.000005 7 6 0 -1.505682 -0.510650 0.000061 8 1 0 -1.185167 1.576505 -0.000012 9 1 0 -2.585183 -0.468046 0.000093 10 1 0 -1.120164 -1.520244 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7064510 5.8642520 4.5699900 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 70.7016832034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142384711E-01 A.U. after 8 cycles NFock= 7 Conv=0.92D-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 0.000008985 0.000014904 0.000000048 2 1 -0.000004135 -0.000020416 -0.000000027 3 1 -0.000017188 0.000009394 -0.000000010 4 6 0.000073846 -0.000016760 0.000000002 5 1 -0.000035653 0.000034420 0.000000001 6 6 -0.000005312 0.000000597 -0.000000013 7 6 -0.000020186 -0.000007318 -0.000000001 8 1 0.000023499 0.000032619 0.000000001 9 1 -0.000011587 -0.000019964 0.000000003 10 1 -0.000012269 -0.000027476 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073846 RMS 0.000020700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067023 RMS 0.000022089 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.39D-07 DEPred=-8.15D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02886 Eigenvalues --- 0.03069 0.03069 0.10936 0.13226 0.16000 Eigenvalues --- 0.16011 0.16054 0.16308 0.21980 0.22039 Eigenvalues --- 0.32394 0.33544 0.33875 0.33875 0.33908 Eigenvalues --- 0.34147 0.47529 0.74704 0.78516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.36276344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02875 -0.02469 -0.00406 Iteration 1 RMS(Cart)= 0.00016694 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04163 -0.00002 0.00002 -0.00004 -0.00002 2.04161 R2 2.04227 0.00000 0.00001 0.00002 0.00003 2.04230 R3 2.52331 0.00001 0.00000 0.00003 0.00003 2.52333 R4 2.06847 0.00001 -0.00002 0.00003 0.00001 2.06848 R5 2.77478 0.00000 0.00005 -0.00003 0.00002 2.77480 R6 2.52330 0.00007 -0.00002 0.00009 0.00007 2.52337 R7 2.06841 0.00003 -0.00002 0.00009 0.00006 2.06847 R8 2.04155 0.00001 0.00001 0.00003 0.00005 2.04160 R9 2.04222 0.00002 0.00001 0.00006 0.00007 2.04229 A1 1.97495 -0.00002 -0.00004 -0.00014 -0.00018 1.97477 A2 2.14742 0.00001 0.00002 0.00004 0.00005 2.14747 A3 2.16082 0.00002 0.00002 0.00011 0.00013 2.16094 A4 2.10154 -0.00004 0.00000 -0.00033 -0.00032 2.10122 A5 2.18687 -0.00002 0.00000 -0.00009 -0.00010 2.18677 A6 1.99478 0.00006 0.00000 0.00042 0.00042 1.99520 A7 2.18683 -0.00001 -0.00001 -0.00005 -0.00005 2.18678 A8 1.99546 -0.00002 0.00000 -0.00015 -0.00015 1.99530 A9 2.10089 0.00004 0.00001 0.00020 0.00021 2.10110 A10 2.14737 0.00001 0.00001 0.00007 0.00009 2.14746 A11 2.16081 0.00002 0.00002 0.00012 0.00013 2.16094 A12 1.97501 -0.00003 -0.00003 -0.00019 -0.00022 1.97479 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.916058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0378 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8056 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4095 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2983 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.2922 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 125.2963 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.3313 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3724 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0351 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8053 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1596 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705520 1.967160 -0.000004 2 1 0 -3.263934 2.892044 0.000030 3 1 0 -3.336492 1.089758 -0.000046 4 6 0 -1.370991 1.922525 0.000005 5 1 0 -0.785689 2.847481 0.000048 6 6 0 -0.563065 0.696431 -0.000039 7 6 0 -1.048560 -0.547450 -0.000096 8 1 0 0.517860 0.868626 -0.000022 9 1 0 -0.418996 -1.425395 -0.000127 10 1 0 -2.103704 -0.781066 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080386 0.000000 3 H 1.080722 1.803746 0.000000 4 C 1.335276 2.126782 2.134642 0.000000 5 H 2.112041 2.478645 3.097771 1.094588 0.000000 6 C 2.490957 3.480720 2.801179 1.468349 2.162539 7 C 3.011443 4.091210 2.813376 2.490931 3.405093 8 H 3.405431 4.289077 3.860690 2.162974 2.369622 9 H 4.091165 5.170489 3.851984 3.480641 4.288582 10 H 2.813349 3.851995 2.240480 2.801119 3.860507 6 7 8 9 10 6 C 0.000000 7 C 1.335271 0.000000 8 H 1.094554 2.111621 0.000000 9 H 2.126712 1.080342 2.477950 0.000000 10 H 2.134612 1.080696 3.097431 1.803718 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 1.505761 -0.510566 -0.000030 2 1 0 2.585305 -0.467932 -0.000065 3 1 0 1.120315 -1.520216 0.000011 4 6 0 0.734172 0.579210 -0.000040 5 1 0 1.184455 1.576891 -0.000083 6 6 0 -0.734177 0.579180 0.000005 7 6 0 -1.505682 -0.510650 0.000061 8 1 0 -1.185167 1.576505 -0.000012 9 1 0 -2.585183 -0.468046 0.000093 10 1 0 -1.120164 -1.520244 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7064510 5.8642520 4.5699900 ********************************************************************** 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 -- -1.03448 -0.94039 -0.80968 -0.67669 -0.62063 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45604 -0.43939 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16136 0.18990 0.21344 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23004 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03448 -0.94039 -0.80968 -0.67669 -0.62063 1 1 C 1S 0.37182 0.47549 0.36568 0.23638 -0.05423 2 1PX -0.11232 -0.02036 0.09064 0.13520 -0.36351 3 1PY 0.10742 0.10582 -0.13997 -0.32943 -0.13870 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00002 5 2 H 1S 0.12398 0.21219 0.21788 0.19468 -0.26263 6 3 H 1S 0.15105 0.16817 0.23397 0.26247 0.14138 7 4 C 1S 0.50455 0.32717 -0.29117 -0.30667 0.01052 8 1PX -0.05712 0.22294 0.22199 -0.16534 -0.30704 9 1PY -0.09621 -0.10782 -0.24419 -0.13907 -0.30644 10 1PZ 0.00000 0.00000 0.00000 0.00001 0.00002 11 5 H 1S 0.17939 0.14404 -0.20650 -0.26387 -0.26156 12 6 C 1S 0.50466 -0.32697 -0.29115 0.30669 0.01074 13 1PX 0.05704 0.22301 -0.22197 -0.16559 0.30698 14 1PY -0.09625 0.10778 -0.24414 0.13917 -0.30641 15 1PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 16 7 C 1S 0.37197 -0.47537 0.36564 -0.23642 -0.05427 17 1PX 0.11231 -0.02028 -0.09063 0.13507 0.36369 18 1PY 0.10747 -0.10579 -0.13997 0.32959 -0.13849 19 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 20 8 H 1S 0.17944 -0.14406 -0.20637 0.26405 -0.26148 21 9 H 1S 0.12406 -0.21218 0.21786 -0.19463 -0.26277 22 10 H 1S 0.15110 -0.16811 0.23396 -0.26260 0.14129 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45604 -0.43939 -0.43742 1 1 C 1S -0.01545 -0.04068 -0.03627 -0.00187 0.00000 2 1PX -0.11890 0.49605 -0.11038 0.32818 0.00001 3 1PY 0.44663 0.03506 -0.39234 0.12074 0.00001 4 1PZ -0.00001 -0.00002 0.00002 -0.00002 0.43715 5 2 H 1S -0.08507 0.33758 -0.11938 0.27508 0.00000 6 3 H 1S -0.28171 -0.15371 0.28803 -0.20873 0.00000 7 4 C 1S 0.01060 -0.04944 0.08353 0.05104 0.00000 8 1PX 0.29687 0.01404 -0.00475 -0.42191 0.00001 9 1PY -0.31298 0.28798 0.35706 -0.15010 0.00002 10 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.55578 11 5 H 1S -0.11696 0.16700 0.31674 -0.23594 0.00000 12 6 C 1S 0.01049 0.04942 -0.08354 0.05123 0.00000 13 1PX -0.29679 0.01380 -0.00437 0.42193 0.00002 14 1PY -0.31268 -0.28821 -0.35740 -0.14956 0.00002 15 1PZ 0.00002 0.00001 0.00001 -0.00001 0.55579 16 7 C 1S -0.01544 0.04072 0.03632 -0.00192 0.00000 17 1PX 0.11849 0.49603 -0.11076 -0.32810 0.00001 18 1PY 0.44643 -0.03463 0.39268 0.12030 0.00001 19 1PZ -0.00002 -0.00001 -0.00001 0.00000 0.43716 20 8 H 1S -0.11667 -0.16709 -0.31707 -0.23554 0.00000 21 9 H 1S -0.08480 -0.33754 0.11971 0.27497 0.00000 22 10 H 1S -0.28166 0.15345 -0.28839 -0.20842 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01103 0.07396 0.16136 0.18990 1 1 C 1S 0.00000 0.00000 0.00000 0.01011 0.09265 2 1PX 0.00002 0.00002 -0.00001 0.14126 -0.02316 3 1PY 0.00002 0.00002 -0.00001 0.00663 0.32192 4 1PZ 0.56534 0.55578 -0.42473 0.00000 -0.00001 5 2 H 1S 0.00000 0.00000 0.00000 -0.22262 -0.08007 6 3 H 1S 0.00000 0.00000 0.00000 0.09301 0.24184 7 4 C 1S 0.00000 0.00000 0.00000 -0.27628 0.02232 8 1PX 0.00001 -0.00001 0.00002 0.58443 -0.01594 9 1PY 0.00001 -0.00001 0.00002 0.02537 0.40257 10 1PZ 0.42474 -0.43715 0.56534 -0.00002 -0.00001 11 5 H 1S 0.00000 0.00000 0.00000 -0.05725 -0.39897 12 6 C 1S 0.00000 0.00000 0.00000 0.27646 0.02207 13 1PX -0.00001 -0.00001 -0.00002 0.58432 0.01525 14 1PY -0.00001 -0.00001 -0.00002 -0.02479 0.40286 15 1PZ -0.42472 -0.43716 -0.56533 -0.00002 -0.00001 16 7 C 1S 0.00000 0.00000 0.00000 -0.01002 0.09279 17 1PX -0.00002 0.00002 0.00001 0.14124 0.02293 18 1PY -0.00002 0.00002 0.00001 -0.00637 0.32210 19 1PZ -0.56533 0.55579 0.42472 0.00000 -0.00001 20 8 H 1S 0.00000 0.00000 0.00000 0.05666 -0.39925 21 9 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08044 22 10 H 1S 0.00000 0.00000 0.00000 -0.09277 0.24204 16 17 18 19 20 V V V V V Eigenvalues -- 0.21344 0.21557 0.21592 0.23004 0.23271 1 1 C 1S 0.13048 0.16721 0.11752 0.42509 -0.19163 2 1PX -0.16761 -0.16713 -0.44815 0.05240 -0.37655 3 1PY -0.08758 0.42969 0.08712 -0.17514 -0.07807 4 1PZ 0.00001 -0.00001 0.00001 0.00000 0.00001 5 2 H 1S 0.06595 0.00055 0.33800 -0.32407 0.46161 6 3 H 1S -0.26246 0.21279 -0.18152 -0.39231 -0.05766 7 4 C 1S -0.34841 -0.30125 -0.25561 -0.01762 -0.03840 8 1PX -0.00621 -0.15534 -0.15985 -0.03900 0.24051 9 1PY -0.22218 0.31602 0.16348 0.14126 0.13365 10 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 11 5 H 1S 0.45356 0.02057 0.09975 -0.07550 -0.16029 12 6 C 1S 0.34595 0.30035 -0.25942 -0.01803 0.04221 13 1PX -0.00476 -0.15472 0.16042 0.03822 0.23751 14 1PY 0.22346 -0.31551 0.16257 0.14138 -0.13204 15 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 16 7 C 1S -0.12900 -0.16680 0.11914 0.42459 0.19094 17 1PX -0.16386 -0.16588 0.45017 -0.05122 -0.37478 18 1PY 0.08826 -0.42915 0.08755 -0.17545 0.07355 19 1PZ 0.00000 0.00002 -0.00002 0.00001 0.00001 20 8 H 1S -0.45237 -0.02023 0.10368 -0.07552 0.15580 21 9 H 1S -0.06342 0.00030 0.33866 -0.32269 -0.45929 22 10 H 1S 0.26054 -0.21309 -0.18328 -0.39265 0.05411 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14604 0.36562 2 1PX 0.13995 -0.08231 3 1PY 0.30553 -0.16434 4 1PZ -0.00001 0.00001 5 2 H 1S -0.24161 -0.15199 6 3 H 1S 0.18343 -0.41308 7 4 C 1S -0.30116 0.02287 8 1PX -0.24266 -0.00020 9 1PY -0.08969 0.30136 10 1PZ 0.00001 -0.00001 11 5 H 1S 0.33385 -0.21779 12 6 C 1S -0.30094 -0.02294 13 1PX 0.24605 -0.00007 14 1PY -0.09132 -0.30124 15 1PZ 0.00000 0.00001 16 7 C 1S 0.14870 -0.36564 17 1PX -0.14459 -0.08223 18 1PY 0.30664 0.16447 19 1PZ -0.00001 0.00000 20 8 H 1S 0.33619 0.21774 21 9 H 1S -0.24748 0.15207 22 10 H 1S 0.18405 0.41318 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03684 1.10350 3 1PY -0.05119 0.05239 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55665 0.80863 0.06292 -0.00003 0.85172 6 3 H 1S 0.55322 -0.31627 -0.74843 0.00003 -0.00074 7 4 C 1S 0.32470 -0.30652 0.41106 0.00000 -0.01490 8 1PX 0.27864 -0.11003 0.33488 0.00002 0.00207 9 1PY -0.42428 0.34971 -0.37430 0.00003 0.01065 10 1PZ 0.00000 0.00002 0.00003 0.96616 0.00000 11 5 H 1S -0.00909 0.00393 -0.02503 0.00000 -0.02250 12 6 C 1S -0.00325 0.02090 0.00644 0.00000 0.05299 13 1PX -0.01264 0.03208 -0.01329 0.00000 0.07933 14 1PY 0.01100 0.00253 0.00860 0.00000 -0.00771 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 C 1S -0.01940 0.01241 0.00787 0.00000 0.00667 17 1PX -0.01240 0.00432 0.00364 -0.00001 0.00198 18 1PY 0.00787 -0.00364 -0.02158 -0.00001 -0.00507 19 1PZ 0.00000 -0.00001 -0.00001 -0.25700 0.00000 20 8 H 1S 0.03978 -0.03298 0.04039 0.00000 -0.01326 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 -0.01234 0.00034 0.00000 -0.00269 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00424 1.10537 8 1PX -0.01019 0.01495 0.98043 9 1PY 0.01691 0.06263 0.03419 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.08905 0.56170 0.33125 0.73539 -0.00003 12 6 C 1S -0.02034 0.26357 -0.47555 -0.02943 0.00002 13 1PX -0.02743 0.47546 -0.67120 -0.02880 0.00003 14 1PY 0.00067 -0.02934 0.02866 0.08299 0.00000 15 1PZ 0.00000 -0.00001 0.00003 0.00001 0.25700 16 7 C 1S 0.00204 -0.00324 0.01264 0.01101 0.00000 17 1PX 0.01234 -0.02088 0.03208 -0.00251 0.00000 18 1PY 0.00035 0.00644 0.01330 0.00861 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 20 8 H 1S 0.00663 -0.02344 0.02471 0.00521 0.00000 21 9 H 1S -0.00269 0.05297 -0.07933 -0.00773 0.00000 22 10 H 1S 0.03309 -0.02032 0.02742 0.00067 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S -0.02340 1.10538 13 1PX -0.02466 -0.01488 0.98046 14 1PY 0.00524 0.06265 -0.03417 1.04935 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 C 1S 0.03978 0.32464 -0.27858 -0.42436 0.00002 17 1PX 0.03297 0.30647 -0.10999 -0.34973 0.00004 18 1PY 0.04039 0.41102 -0.33482 -0.37443 0.00005 19 1PZ 0.00000 -0.00002 0.00004 0.00005 0.96616 20 8 H 1S -0.01268 0.56171 -0.33150 0.73527 -0.00001 21 9 H 1S -0.01325 -0.01489 -0.00206 0.01064 0.00000 22 10 H 1S 0.00663 0.00426 0.01017 0.01693 0.00000 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX -0.03682 1.10351 18 1PY -0.05118 -0.05237 1.07863 19 1PZ 0.00000 0.00000 0.00000 1.02142 20 8 H 1S -0.00907 -0.00393 -0.02497 0.00000 0.86235 21 9 H 1S 0.55666 -0.80863 0.06289 0.00002 -0.02249 22 10 H 1S 0.55321 0.31632 -0.74843 0.00001 0.08903 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00074 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10350 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00000 1.10537 8 1PX 0.00000 0.00000 0.98043 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 0.98046 14 1PY 0.00000 0.00000 0.00000 1.04935 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX 0.00000 1.10351 18 1PY 0.00000 0.00000 1.07863 19 1PZ 0.00000 0.00000 0.00000 1.02142 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 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 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10350 3 1PY 1.07861 4 1PZ 1.02143 5 2 H 1S 0.85172 6 3 H 1S 0.84847 7 4 C 1S 1.10537 8 1PX 0.98043 9 1PY 1.04933 10 1PZ 0.97857 11 5 H 1S 0.86235 12 6 C 1S 1.10538 13 1PX 0.98046 14 1PY 1.04935 15 1PZ 0.97858 16 7 C 1S 1.12017 17 1PX 1.10351 18 1PY 1.07863 19 1PZ 1.02142 20 8 H 1S 0.86235 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323710 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851721 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862347 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113763 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.323727 0.000000 0.000000 0.000000 8 H 0.000000 0.862350 0.000000 0.000000 9 H 0.000000 0.000000 0.851733 0.000000 10 H 0.000000 0.000000 0.000000 0.848477 Mulliken charges: 1 1 C -0.323710 2 H 0.148279 3 H 0.151532 4 C -0.113704 5 H 0.137653 6 C -0.113763 7 C -0.323727 8 H 0.137650 9 H 0.148267 10 H 0.151523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023899 4 C 0.023948 6 C 0.023887 7 C -0.023936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0727 Z= 0.0000 Tot= 0.0727 N-N= 7.070168320336D+01 E-N=-1.145181065855D+02 KE=-1.311520189837D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034482 -1.014477 2 O -0.940394 -0.918045 3 O -0.809676 -0.795592 4 O -0.676687 -0.666229 5 O -0.620626 -0.584029 6 O -0.550800 -0.482122 7 O -0.520914 -0.489662 8 O -0.456035 -0.443488 9 O -0.439391 -0.426605 10 O -0.437420 -0.402453 11 O -0.351690 -0.334899 12 V 0.011033 -0.246701 13 V 0.073959 -0.204907 14 V 0.161355 -0.165058 15 V 0.189898 -0.192014 16 V 0.213435 -0.227065 17 V 0.215569 -0.130189 18 V 0.215925 -0.165486 19 V 0.230044 -0.221617 20 V 0.232713 -0.178915 21 V 0.234043 -0.179230 22 V 0.244740 -0.191778 Total kinetic energy from orbitals=-1.311520189837D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C4H6|JR3915|22-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-2.7055204424,1.9671605,-0.0 000041596|H,-3.2639341211,2.892043645,0.0000303059|H,-3.3364920258,1.0 897579209,-0.0000458475|C,-1.3709908137,1.9225246428,0.0000050147|H,-0 .7856893057,2.8474809738,0.0000483847|C,-0.5630647239,0.6964314719,-0. 0000392503|C,-1.0485600434,-0.5474504466,-0.0000959064|H,0.5178599257, 0.8686263767,-0.0000223307|H,-0.4189961632,-1.4253953642,-0.000127273| H,-2.1037036466,-0.7810657804,-0.0001151278||Version=EM64W-G09RevD.01| State=1-A|HF=0.0469142|RMSD=9.154e-009|RMSF=2.070e-005|Dipole=0.023924 8,0.0156959,0.0000011|PG=C01 [X(C4H6)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:17:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7055204424,1.9671605,-0.0000041596 H,0,-3.2639341211,2.892043645,0.0000303059 H,0,-3.3364920258,1.0897579209,-0.0000458475 C,0,-1.3709908137,1.9225246428,0.0000050147 H,0,-0.7856893057,2.8474809738,0.0000483847 C,0,-0.5630647239,0.6964314719,-0.0000392503 C,0,-1.0485600434,-0.5474504466,-0.0000959064 H,0,0.5178599257,0.8686263767,-0.0000223307 H,0,-0.4189961632,-1.4253953642,-0.000127273 H,0,-2.1037036466,-0.7810657804,-0.0001151278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4683 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0803 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1566 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0378 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8056 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.4095 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2983 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.2922 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2963 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.3313 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3724 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0351 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8053 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.1596 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 180.0 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 -2.705520 1.967160 -0.000004 2 1 0 -3.263934 2.892044 0.000030 3 1 0 -3.336492 1.089758 -0.000046 4 6 0 -1.370991 1.922525 0.000005 5 1 0 -0.785689 2.847481 0.000048 6 6 0 -0.563065 0.696431 -0.000039 7 6 0 -1.048560 -0.547450 -0.000096 8 1 0 0.517860 0.868626 -0.000022 9 1 0 -0.418996 -1.425395 -0.000127 10 1 0 -2.103704 -0.781066 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080386 0.000000 3 H 1.080722 1.803746 0.000000 4 C 1.335276 2.126782 2.134642 0.000000 5 H 2.112041 2.478645 3.097771 1.094588 0.000000 6 C 2.490957 3.480720 2.801179 1.468349 2.162539 7 C 3.011443 4.091210 2.813376 2.490931 3.405093 8 H 3.405431 4.289077 3.860690 2.162974 2.369622 9 H 4.091165 5.170489 3.851984 3.480641 4.288582 10 H 2.813349 3.851995 2.240480 2.801119 3.860507 6 7 8 9 10 6 C 0.000000 7 C 1.335271 0.000000 8 H 1.094554 2.111621 0.000000 9 H 2.126712 1.080342 2.477950 0.000000 10 H 2.134612 1.080696 3.097431 1.803718 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 1.505761 -0.510566 -0.000030 2 1 0 2.585305 -0.467932 -0.000065 3 1 0 1.120315 -1.520216 0.000011 4 6 0 0.734172 0.579210 -0.000040 5 1 0 1.184455 1.576891 -0.000083 6 6 0 -0.734177 0.579180 0.000005 7 6 0 -1.505682 -0.510650 0.000061 8 1 0 -1.185167 1.576505 -0.000012 9 1 0 -2.585183 -0.468046 0.000093 10 1 0 -1.120164 -1.520244 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7064510 5.8642520 4.5699900 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845475196031 -0.964830639535 -0.000057504993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.885519203655 -0.884262953545 -0.000122635452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.117088719427 -2.872791742011 0.000021273755 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 1.387383611315 1.094548092474 -0.000074841947 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 2.238294757874 2.979892049976 -0.000156799412 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 -1.387394022956 1.094491331006 0.000008806833 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 C7 Shell 7 SP 6 bf 16 - 19 -2.845326405993 -0.964988183482 0.000115871388 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 H8 Shell 8 S 6 bf 20 - 20 -2.239640880991 2.979162821958 -0.000023166678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.885288078522 -0.884479062717 0.000175145532 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 -2.116803991820 -2.872844716437 0.000152194572 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 70.7016832034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142384713E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.23D-09 Max=3.24D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03448 -0.94039 -0.80968 -0.67669 -0.62063 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45604 -0.43939 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16136 0.18990 0.21344 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23004 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03448 -0.94039 -0.80968 -0.67669 -0.62063 1 1 C 1S 0.37182 0.47549 0.36568 0.23638 -0.05423 2 1PX -0.11232 -0.02036 0.09064 0.13520 -0.36351 3 1PY 0.10742 0.10582 -0.13997 -0.32943 -0.13870 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00002 5 2 H 1S 0.12398 0.21219 0.21788 0.19468 -0.26263 6 3 H 1S 0.15105 0.16817 0.23397 0.26247 0.14138 7 4 C 1S 0.50455 0.32717 -0.29117 -0.30667 0.01052 8 1PX -0.05712 0.22294 0.22199 -0.16534 -0.30704 9 1PY -0.09621 -0.10782 -0.24419 -0.13907 -0.30644 10 1PZ 0.00000 0.00000 0.00000 0.00001 0.00002 11 5 H 1S 0.17939 0.14404 -0.20650 -0.26387 -0.26156 12 6 C 1S 0.50466 -0.32697 -0.29115 0.30669 0.01074 13 1PX 0.05704 0.22301 -0.22197 -0.16559 0.30698 14 1PY -0.09625 0.10778 -0.24414 0.13917 -0.30641 15 1PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 16 7 C 1S 0.37197 -0.47537 0.36564 -0.23642 -0.05427 17 1PX 0.11231 -0.02029 -0.09063 0.13507 0.36369 18 1PY 0.10747 -0.10579 -0.13997 0.32959 -0.13849 19 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 20 8 H 1S 0.17944 -0.14406 -0.20637 0.26405 -0.26148 21 9 H 1S 0.12406 -0.21218 0.21786 -0.19463 -0.26277 22 10 H 1S 0.15110 -0.16811 0.23396 -0.26260 0.14129 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45604 -0.43939 -0.43742 1 1 C 1S -0.01545 -0.04068 -0.03627 -0.00187 0.00000 2 1PX -0.11890 0.49605 -0.11038 0.32818 0.00001 3 1PY 0.44663 0.03506 -0.39234 0.12074 0.00001 4 1PZ -0.00001 -0.00002 0.00002 -0.00002 0.43715 5 2 H 1S -0.08507 0.33758 -0.11938 0.27508 0.00000 6 3 H 1S -0.28171 -0.15371 0.28803 -0.20873 0.00000 7 4 C 1S 0.01060 -0.04944 0.08353 0.05104 0.00000 8 1PX 0.29687 0.01404 -0.00475 -0.42191 0.00001 9 1PY -0.31298 0.28798 0.35706 -0.15010 0.00002 10 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.55578 11 5 H 1S -0.11696 0.16700 0.31674 -0.23594 0.00000 12 6 C 1S 0.01049 0.04942 -0.08354 0.05123 0.00000 13 1PX -0.29679 0.01380 -0.00437 0.42193 0.00002 14 1PY -0.31268 -0.28821 -0.35740 -0.14956 0.00002 15 1PZ 0.00002 0.00001 0.00001 -0.00001 0.55579 16 7 C 1S -0.01544 0.04072 0.03632 -0.00192 0.00000 17 1PX 0.11849 0.49603 -0.11076 -0.32810 0.00001 18 1PY 0.44643 -0.03463 0.39268 0.12030 0.00001 19 1PZ -0.00002 -0.00001 -0.00001 0.00000 0.43716 20 8 H 1S -0.11667 -0.16709 -0.31707 -0.23554 0.00000 21 9 H 1S -0.08480 -0.33754 0.11971 0.27497 0.00000 22 10 H 1S -0.28166 0.15345 -0.28839 -0.20842 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01103 0.07396 0.16136 0.18990 1 1 C 1S 0.00000 0.00000 0.00000 0.01011 0.09265 2 1PX 0.00002 0.00002 -0.00001 0.14126 -0.02316 3 1PY 0.00002 0.00002 -0.00001 0.00663 0.32192 4 1PZ 0.56534 0.55578 -0.42473 0.00000 -0.00001 5 2 H 1S 0.00000 0.00000 0.00000 -0.22262 -0.08007 6 3 H 1S 0.00000 0.00000 0.00000 0.09301 0.24184 7 4 C 1S 0.00000 0.00000 0.00000 -0.27628 0.02232 8 1PX 0.00001 -0.00001 0.00002 0.58443 -0.01594 9 1PY 0.00001 -0.00001 0.00002 0.02537 0.40257 10 1PZ 0.42474 -0.43715 0.56534 -0.00002 -0.00001 11 5 H 1S 0.00000 0.00000 0.00000 -0.05725 -0.39897 12 6 C 1S 0.00000 0.00000 0.00000 0.27646 0.02207 13 1PX -0.00001 -0.00001 -0.00002 0.58432 0.01525 14 1PY -0.00001 -0.00001 -0.00002 -0.02479 0.40286 15 1PZ -0.42472 -0.43716 -0.56533 -0.00002 -0.00001 16 7 C 1S 0.00000 0.00000 0.00000 -0.01002 0.09279 17 1PX -0.00002 0.00002 0.00001 0.14124 0.02293 18 1PY -0.00002 0.00002 0.00001 -0.00637 0.32210 19 1PZ -0.56533 0.55579 0.42472 0.00000 -0.00001 20 8 H 1S 0.00000 0.00000 0.00000 0.05666 -0.39925 21 9 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08044 22 10 H 1S 0.00000 0.00000 0.00000 -0.09277 0.24204 16 17 18 19 20 V V V V V Eigenvalues -- 0.21344 0.21557 0.21592 0.23004 0.23271 1 1 C 1S 0.13048 0.16721 0.11752 0.42509 -0.19163 2 1PX -0.16761 -0.16713 -0.44815 0.05240 -0.37655 3 1PY -0.08758 0.42969 0.08712 -0.17514 -0.07807 4 1PZ 0.00001 -0.00001 0.00001 0.00000 0.00001 5 2 H 1S 0.06595 0.00055 0.33800 -0.32407 0.46161 6 3 H 1S -0.26246 0.21279 -0.18152 -0.39231 -0.05766 7 4 C 1S -0.34841 -0.30125 -0.25561 -0.01762 -0.03840 8 1PX -0.00621 -0.15534 -0.15985 -0.03900 0.24051 9 1PY -0.22218 0.31602 0.16348 0.14126 0.13365 10 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 11 5 H 1S 0.45356 0.02057 0.09975 -0.07550 -0.16029 12 6 C 1S 0.34595 0.30035 -0.25942 -0.01803 0.04221 13 1PX -0.00476 -0.15472 0.16042 0.03822 0.23751 14 1PY 0.22346 -0.31551 0.16257 0.14138 -0.13204 15 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 16 7 C 1S -0.12900 -0.16680 0.11914 0.42459 0.19094 17 1PX -0.16386 -0.16588 0.45017 -0.05122 -0.37478 18 1PY 0.08826 -0.42915 0.08755 -0.17545 0.07355 19 1PZ 0.00000 0.00002 -0.00002 0.00001 0.00001 20 8 H 1S -0.45237 -0.02023 0.10368 -0.07552 0.15580 21 9 H 1S -0.06342 0.00030 0.33866 -0.32269 -0.45929 22 10 H 1S 0.26054 -0.21309 -0.18328 -0.39265 0.05411 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14604 0.36562 2 1PX 0.13995 -0.08231 3 1PY 0.30553 -0.16434 4 1PZ -0.00001 0.00001 5 2 H 1S -0.24161 -0.15199 6 3 H 1S 0.18343 -0.41308 7 4 C 1S -0.30116 0.02287 8 1PX -0.24266 -0.00020 9 1PY -0.08969 0.30136 10 1PZ 0.00001 -0.00001 11 5 H 1S 0.33385 -0.21779 12 6 C 1S -0.30094 -0.02294 13 1PX 0.24605 -0.00007 14 1PY -0.09132 -0.30124 15 1PZ 0.00000 0.00001 16 7 C 1S 0.14870 -0.36564 17 1PX -0.14459 -0.08223 18 1PY 0.30664 0.16447 19 1PZ -0.00001 0.00000 20 8 H 1S 0.33619 0.21774 21 9 H 1S -0.24748 0.15207 22 10 H 1S 0.18405 0.41318 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03684 1.10350 3 1PY -0.05119 0.05239 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55665 0.80863 0.06292 -0.00003 0.85172 6 3 H 1S 0.55322 -0.31627 -0.74843 0.00003 -0.00074 7 4 C 1S 0.32470 -0.30652 0.41106 0.00000 -0.01490 8 1PX 0.27864 -0.11003 0.33488 0.00002 0.00207 9 1PY -0.42428 0.34971 -0.37430 0.00003 0.01065 10 1PZ 0.00000 0.00002 0.00003 0.96616 0.00000 11 5 H 1S -0.00909 0.00393 -0.02503 0.00000 -0.02250 12 6 C 1S -0.00325 0.02090 0.00644 0.00000 0.05299 13 1PX -0.01264 0.03208 -0.01329 0.00000 0.07933 14 1PY 0.01100 0.00253 0.00860 0.00000 -0.00771 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 C 1S -0.01940 0.01241 0.00787 0.00000 0.00667 17 1PX -0.01240 0.00432 0.00364 -0.00001 0.00198 18 1PY 0.00787 -0.00364 -0.02158 -0.00001 -0.00507 19 1PZ 0.00000 -0.00001 -0.00001 -0.25700 0.00000 20 8 H 1S 0.03978 -0.03298 0.04039 0.00000 -0.01326 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 -0.01234 0.00034 0.00000 -0.00269 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00424 1.10537 8 1PX -0.01019 0.01495 0.98043 9 1PY 0.01691 0.06263 0.03419 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.08905 0.56170 0.33125 0.73539 -0.00003 12 6 C 1S -0.02034 0.26357 -0.47555 -0.02943 0.00002 13 1PX -0.02743 0.47546 -0.67120 -0.02880 0.00003 14 1PY 0.00067 -0.02934 0.02866 0.08299 0.00000 15 1PZ 0.00000 -0.00001 0.00003 0.00001 0.25700 16 7 C 1S 0.00204 -0.00324 0.01264 0.01101 0.00000 17 1PX 0.01234 -0.02088 0.03208 -0.00251 0.00000 18 1PY 0.00035 0.00644 0.01330 0.00861 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 20 8 H 1S 0.00663 -0.02344 0.02471 0.00521 0.00000 21 9 H 1S -0.00269 0.05297 -0.07933 -0.00773 0.00000 22 10 H 1S 0.03309 -0.02032 0.02742 0.00067 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S -0.02340 1.10538 13 1PX -0.02466 -0.01488 0.98046 14 1PY 0.00524 0.06265 -0.03417 1.04935 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 C 1S 0.03978 0.32464 -0.27858 -0.42436 0.00002 17 1PX 0.03297 0.30647 -0.10999 -0.34973 0.00004 18 1PY 0.04039 0.41102 -0.33482 -0.37443 0.00005 19 1PZ 0.00000 -0.00002 0.00004 0.00005 0.96616 20 8 H 1S -0.01268 0.56171 -0.33150 0.73527 -0.00001 21 9 H 1S -0.01325 -0.01489 -0.00206 0.01064 0.00000 22 10 H 1S 0.00663 0.00426 0.01017 0.01693 0.00000 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX -0.03682 1.10351 18 1PY -0.05118 -0.05237 1.07863 19 1PZ 0.00000 0.00000 0.00000 1.02142 20 8 H 1S -0.00907 -0.00393 -0.02497 0.00000 0.86235 21 9 H 1S 0.55666 -0.80863 0.06289 0.00002 -0.02249 22 10 H 1S 0.55321 0.31632 -0.74843 0.00001 0.08903 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00074 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10350 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00000 1.10537 8 1PX 0.00000 0.00000 0.98043 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 0.98046 14 1PY 0.00000 0.00000 0.00000 1.04935 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX 0.00000 1.10351 18 1PY 0.00000 0.00000 1.07863 19 1PZ 0.00000 0.00000 0.00000 1.02142 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 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 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10350 3 1PY 1.07861 4 1PZ 1.02143 5 2 H 1S 0.85172 6 3 H 1S 0.84847 7 4 C 1S 1.10537 8 1PX 0.98043 9 1PY 1.04933 10 1PZ 0.97857 11 5 H 1S 0.86235 12 6 C 1S 1.10538 13 1PX 0.98046 14 1PY 1.04935 15 1PZ 0.97858 16 7 C 1S 1.12017 17 1PX 1.10351 18 1PY 1.07863 19 1PZ 1.02142 20 8 H 1S 0.86235 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323710 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851721 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862347 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113763 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.323727 0.000000 0.000000 0.000000 8 H 0.000000 0.862350 0.000000 0.000000 9 H 0.000000 0.000000 0.851733 0.000000 10 H 0.000000 0.000000 0.000000 0.848477 Mulliken charges: 1 1 C -0.323710 2 H 0.148279 3 H 0.151532 4 C -0.113704 5 H 0.137653 6 C -0.113763 7 C -0.323727 8 H 0.137650 9 H 0.148267 10 H 0.151523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023899 4 C 0.023948 6 C 0.023887 7 C -0.023936 APT charges: 1 1 C -0.417526 2 H 0.198351 3 H 0.158498 4 C -0.088032 5 H 0.148768 6 C -0.088141 7 C -0.417505 8 H 0.148757 9 H 0.198335 10 H 0.158491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060678 4 C 0.060736 6 C 0.060616 7 C -0.060678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0727 Z= 0.0000 Tot= 0.0727 N-N= 7.070168320336D+01 E-N=-1.145181065838D+02 KE=-1.311520189924D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034482 -1.014477 2 O -0.940394 -0.918045 3 O -0.809676 -0.795592 4 O -0.676687 -0.666229 5 O -0.620626 -0.584029 6 O -0.550800 -0.482122 7 O -0.520914 -0.489662 8 O -0.456035 -0.443488 9 O -0.439391 -0.426605 10 O -0.437420 -0.402453 11 O -0.351690 -0.334899 12 V 0.011033 -0.246701 13 V 0.073959 -0.204907 14 V 0.161355 -0.165058 15 V 0.189898 -0.192014 16 V 0.213435 -0.227065 17 V 0.215569 -0.130189 18 V 0.215925 -0.165486 19 V 0.230044 -0.221617 20 V 0.232713 -0.178915 21 V 0.234043 -0.179230 22 V 0.244740 -0.191778 Total kinetic energy from orbitals=-1.311520189924D+01 Exact polarizability: 52.714 -0.001 38.966 -0.001 -0.001 6.698 Approx polarizability: 31.956 -0.002 31.698 -0.001 -0.001 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.6187 -8.4274 -5.0036 -0.0129 -0.0009 0.1383 Low frequencies --- 1.7825 283.2603 479.2925 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6620357 1.5546542 6.0245019 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 -- -83.6153 283.2603 479.2925 Red. masses -- 1.5046 2.5508 1.1350 Frc consts -- 0.0062 0.1206 0.1536 IR Inten -- 0.0000 0.5849 7.9520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.1906 680.7604 910.5966 Red. masses -- 2.3533 1.3046 1.5080 Frc consts -- 0.4336 0.3562 0.7367 IR Inten -- 0.1810 0.0000 4.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 2 1 -0.08 -0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 3 1 -0.48 0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 4 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 5 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 6 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 7 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 8 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 9 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.4828 985.3950 1041.9659 Red. masses -- 1.1597 1.4440 1.3554 Frc consts -- 0.6005 0.8261 0.8670 IR Inten -- 40.5430 0.0000 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 3 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.50 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1043.9642 1048.9039 1132.8729 Red. masses -- 1.5815 1.3259 1.7288 Frc consts -- 1.0155 0.8595 1.3073 IR Inten -- 28.3729 157.4550 0.2437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 2 1 -0.09 0.50 0.00 0.00 0.00 -0.48 0.04 0.02 0.00 3 1 0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 4 6 0.07 0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 5 1 0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 6 6 0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 7 6 -0.12 0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 8 1 0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 9 1 -0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 10 1 0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.6122 1299.4735 1330.9260 Red. masses -- 1.1187 1.2650 1.1003 Frc consts -- 1.0607 1.2586 1.1483 IR Inten -- 0.5136 0.0109 10.2052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 0.00 2 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 3 1 -0.22 0.14 0.00 0.30 -0.16 0.00 -0.45 0.14 0.00 4 6 -0.04 -0.02 0.00 0.08 0.05 0.00 0.03 -0.03 0.00 5 1 0.58 -0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 0.00 6 6 -0.04 0.02 0.00 -0.08 0.05 0.00 0.03 0.03 0.00 7 6 0.01 -0.06 0.00 0.02 -0.05 0.00 0.02 0.04 0.00 8 1 0.58 0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 0.00 9 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 -0.14 0.00 -0.30 -0.16 0.00 -0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.5979 1774.8242 1778.3666 Red. masses -- 1.2904 9.0320 8.1764 Frc consts -- 1.3889 16.7627 15.2355 IR Inten -- 31.9587 0.2048 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.23 -0.31 0.00 -0.22 0.31 0.00 2 1 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 3 1 -0.42 0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 4 6 0.09 0.01 0.00 -0.36 0.31 0.00 0.25 -0.35 0.00 5 1 -0.12 0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 6 6 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 7 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 8 1 0.12 0.08 0.00 0.04 0.22 0.00 -0.29 0.05 0.00 9 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 10 1 0.42 0.11 0.00 0.11 -0.18 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.8291 2722.4482 2744.8847 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7062 4.7373 4.8033 IR Inten -- 31.7285 1.2188 48.3290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 2 1 0.40 -0.01 0.00 -0.42 0.01 0.00 0.30 -0.01 0.00 3 1 0.13 0.43 0.00 -0.13 -0.43 0.00 0.07 0.24 0.00 4 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 5 1 -0.16 -0.36 0.00 0.13 0.28 0.00 0.24 0.54 0.00 6 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 7 6 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 8 1 -0.16 0.35 0.00 -0.13 0.29 0.00 0.23 -0.54 0.00 9 1 0.38 0.01 0.00 0.44 0.01 0.00 0.30 0.01 0.00 10 1 0.13 -0.41 0.00 0.14 -0.45 0.00 0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2754.3791 2782.6853 2789.2455 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8496 4.8141 4.8329 IR Inten -- 134.2729 141.8333 73.9519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 2 1 0.22 0.00 0.00 0.51 0.02 0.00 -0.50 -0.02 0.00 3 1 0.06 0.20 0.00 -0.18 -0.46 0.00 0.17 0.45 0.00 4 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 6 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 8 1 -0.26 0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 9 1 -0.23 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 10 1 -0.06 0.20 0.00 -0.17 0.45 0.00 -0.18 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.15840 307.75301 394.91141 X 1.00000 -0.00001 0.00003 Y 0.00001 1.00000 0.00003 Z -0.00003 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99375 0.28144 0.21932 Rotational constants (GHZ): 20.70645 5.86425 4.56999 1 imaginary frequencies ignored. Zero-point vibrational energy 205883.0 (Joules/Mol) 49.20723 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.55 689.59 804.55 979.46 1310.14 (Kelvin) 1348.83 1417.76 1499.15 1502.03 1509.14 1629.95 1825.25 1869.65 1914.90 1944.65 2553.57 2558.67 3913.22 3916.99 3949.27 3962.93 4003.66 4013.10 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.191 3.835 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867336D-24 -24.061813 -55.404371 Total V=0 0.101694D+13 12.007293 27.647815 Vib (Bot) 0.150738D-35 -35.821777 -82.482689 Vib (Bot) 1 0.677573D+00 -0.169044 -0.389237 Vib (Bot) 2 0.349156D+00 -0.456980 -1.052235 Vib (Bot) 3 0.278161D+00 -0.555704 -1.279556 Vib (V=0) 0.176738D+01 0.247329 0.569497 Vib (V=0) 1 0.134208D+01 0.127780 0.294224 Vib (V=0) 2 0.110984D+01 0.045262 0.104220 Vib (V=0) 3 0.107217D+01 0.030262 0.069681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368428D+05 4.566352 10.514414 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008985 0.000014904 0.000000048 2 1 -0.000004135 -0.000020416 -0.000000027 3 1 -0.000017188 0.000009394 -0.000000010 4 6 0.000073847 -0.000016761 0.000000002 5 1 -0.000035653 0.000034420 0.000000002 6 6 -0.000005311 0.000000598 -0.000000013 7 6 -0.000020187 -0.000007319 -0.000000002 8 1 0.000023500 0.000032619 0.000000001 9 1 -0.000011588 -0.000019963 0.000000003 10 1 -0.000012269 -0.000027476 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073847 RMS 0.000020700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067024 RMS 0.000022089 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11167 0.11553 0.13747 0.16949 Eigenvalues --- 0.26850 0.26928 0.27688 0.27893 0.28078 Eigenvalues --- 0.28149 0.43043 0.77079 0.78368 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D3 1 0.51727 0.49952 0.49947 0.48172 0.02236 D12 D1 D11 D9 D2 1 0.02234 0.01125 0.01123 -0.00757 -0.00751 Angle between quadratic step and forces= 33.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020435 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04163 -0.00002 0.00000 -0.00005 -0.00005 2.04158 R2 2.04227 0.00000 0.00000 0.00001 0.00001 2.04228 R3 2.52331 0.00001 0.00000 0.00004 0.00004 2.52334 R4 2.06847 0.00001 0.00000 0.00002 0.00002 2.06849 R5 2.77478 0.00000 0.00000 -0.00002 -0.00002 2.77476 R6 2.52330 0.00007 0.00000 0.00005 0.00005 2.52334 R7 2.06841 0.00003 0.00000 0.00009 0.00009 2.06849 R8 2.04155 0.00001 0.00000 0.00003 0.00003 2.04158 R9 2.04222 0.00002 0.00000 0.00006 0.00006 2.04228 A1 1.97495 -0.00002 0.00000 -0.00027 -0.00027 1.97469 A2 2.14742 0.00001 0.00000 0.00009 0.00009 2.14751 A3 2.16082 0.00002 0.00000 0.00018 0.00018 2.16099 A4 2.10154 -0.00004 0.00000 -0.00039 -0.00039 2.10116 A5 2.18687 -0.00002 0.00000 -0.00011 -0.00011 2.18676 A6 1.99478 0.00006 0.00000 0.00049 0.00049 1.99527 A7 2.18683 -0.00001 0.00000 -0.00008 -0.00008 2.18676 A8 1.99546 -0.00002 0.00000 -0.00019 -0.00019 1.99527 A9 2.10089 0.00004 0.00000 0.00026 0.00026 2.10116 A10 2.14737 0.00001 0.00000 0.00014 0.00014 2.14751 A11 2.16081 0.00002 0.00000 0.00018 0.00018 2.16099 A12 1.97501 -0.00003 0.00000 -0.00032 -0.00032 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-4.759008D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0378 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8056 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4095 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2983 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.2922 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 125.2963 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.3313 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3724 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0351 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8053 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1596 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C4H6|JR3915|22-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.7055204424,1.9671605,-0.0000041596|H,-3.26393 41211,2.892043645,0.0000303059|H,-3.3364920258,1.0897579209,-0.0000458 475|C,-1.3709908137,1.9225246428,0.0000050147|H,-0.7856893057,2.847480 9738,0.0000483847|C,-0.5630647239,0.6964314719,-0.0000392503|C,-1.0485 600434,-0.5474504466,-0.0000959064|H,0.5178599257,0.8686263767,-0.0000 223307|H,-0.4189961632,-1.4253953642,-0.000127273|H,-2.1037036466,-0.7 810657804,-0.0001151278||Version=EM64W-G09RevD.01|State=1-A|HF=0.04691 42|RMSD=1.210e-009|RMSF=2.070e-005|ZeroPoint=0.0784167|Thermal=0.08253 36|Dipole=0.0239248,0.0156959,0.0000011|DipoleDeriv=-0.4187097,0.11098 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BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:17:45 2018.