Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21916. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Reactants\Butadiene_Optimise_Freq_MO_1.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 1.33352 -0.86566 0. H 1.88765 0.06217 0. H 1.96872 -1.73959 0. C 0. -0.93486 0. H -0.50407 -1.90684 0. C -0.90978 0.21747 0. H -1.9719 -0.0468 0. C -0.53167 1.49819 0. H 0.5002 1.82025 0. H -1.23299 2.31989 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0949 estimate D2E/DX2 ! ! R5 R(4,6) 1.4682 estimate D2E/DX2 ! ! R6 R(6,7) 1.0945 estimate D2E/DX2 ! ! R7 R(6,8) 1.3354 estimate D2E/DX2 ! ! R8 R(8,9) 1.081 estimate D2E/DX2 ! ! R9 R(8,10) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.142 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8177 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0402 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.382 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3211 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.2969 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3194 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2597 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.4209 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.7826 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0706 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1468 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 -0.865657 0.000000 2 1 0 1.887652 0.062174 0.000000 3 1 0 1.968716 -1.739585 0.000000 4 6 0 0.000000 -0.934857 0.000000 5 1 0 -0.504074 -1.906840 0.000000 6 6 0 -0.909784 0.217474 0.000000 7 1 0 -1.971903 -0.046796 0.000000 8 6 0 -0.531668 1.498191 0.000000 9 1 0 0.500200 1.820254 0.000000 10 1 0 -1.232990 2.319891 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335312 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094916 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162709 7 H 3.405340 3.861093 4.288824 2.162650 2.369448 8 C 3.011096 2.813406 4.090857 2.490460 3.405143 9 H 2.812212 2.239613 3.850843 2.800149 3.860025 10 H 4.090804 3.851713 5.170132 3.480467 4.289123 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097930 1.080961 0.000000 10 H 2.127115 2.479355 1.080298 1.803770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 0.865657 0.000000 2 1 0 1.887652 -0.062174 0.000000 3 1 0 1.968716 1.739585 0.000000 4 6 0 0.000000 0.934857 0.000000 5 1 0 -0.504074 1.906840 0.000000 6 6 0 -0.909784 -0.217474 0.000000 7 1 0 -1.971903 0.046796 0.000000 8 6 0 -0.531668 -1.498191 0.000000 9 1 0 0.500200 -1.820254 0.000000 10 1 0 -1.232990 -2.319891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004601 5.8655871 4.5705088 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.519983827262 1.635855176537 0.000000000000 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 3.567145515734 -0.117491199051 0.000000000000 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 3.720333910762 3.287339884797 0.000000000000 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 0.000000000000 1.766623955375 0.000000000000 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 -0.952562007185 3.603405529301 0.000000000000 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 -1.719242367148 -0.410966232964 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.726356451102 0.088431477476 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.004706421801 -2.831170540262 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.945241568589 -3.439781199215 0.000000000000 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 -2.330012766670 -4.383958645420 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7018262612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143792004E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03447 -0.94031 -0.80969 -0.67665 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45600 -0.43940 -0.43742 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18987 0.21341 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23002 0.23272 0.23401 Alpha virt. eigenvalues -- 0.24472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94031 -0.80969 -0.67665 -0.62060 1 1 C 1S 0.37180 0.47564 0.36545 0.23644 0.05415 2 1PX -0.15390 -0.09560 0.16600 0.34266 0.11614 3 1PY -0.02165 0.04959 -0.01559 -0.09779 0.37128 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15104 0.16825 0.23391 0.26257 -0.14141 6 3 H 1S 0.12398 0.21231 0.21774 0.19487 0.26254 7 4 C 1S 0.50461 0.32698 -0.29118 -0.30678 -0.01046 8 1PX 0.04009 0.22291 0.32909 0.00658 -0.05040 9 1PY -0.10449 0.10834 0.02299 -0.21574 0.43086 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17933 0.14396 -0.20637 -0.26373 0.26164 12 6 C 1S 0.50467 -0.32710 -0.29107 0.30666 -0.01062 13 1PX 0.11102 0.05343 0.05416 -0.21201 -0.43069 14 1PY -0.01476 0.24167 -0.32561 -0.04384 -0.05098 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17942 -0.14405 -0.20642 0.26413 0.26154 17 8 C 1S 0.37190 -0.47528 0.36593 -0.23627 0.05445 18 1PX -0.01479 0.07051 0.05373 -0.17507 -0.33377 19 1PY 0.15476 -0.08146 -0.15784 0.30999 -0.20013 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15110 -0.16800 0.23401 -0.26233 -0.14115 22 10 H 1S 0.12399 -0.21212 0.21809 -0.19466 0.26289 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52088 -0.45600 -0.43940 -0.43742 1 1 C 1S -0.01536 -0.04076 0.03629 0.00173 0.00000 2 1PX -0.42390 0.28003 -0.23989 -0.10797 0.00000 3 1PY 0.18352 0.41117 0.32909 -0.33291 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43714 5 2 H 1S -0.28172 -0.15359 -0.28769 0.20916 0.00000 6 3 H 1S -0.08472 0.33769 0.11891 -0.27523 0.00000 7 4 C 1S 0.01047 -0.04938 -0.08371 -0.05091 0.00000 8 1PX 0.42937 -0.21778 0.28357 0.14294 0.00000 9 1PY 0.03931 0.18940 -0.21671 0.42467 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 11 5 H 1S -0.11675 0.16716 -0.31637 0.23670 0.00000 12 6 C 1S 0.01066 0.04925 0.08337 -0.05132 0.00000 13 1PX 0.06156 0.23492 -0.27842 -0.37817 0.00000 14 1PY -0.42692 -0.16737 0.22422 -0.23897 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55580 16 7 H 1S -0.11668 -0.16720 0.31737 0.23484 0.00000 17 8 C 1S -0.01544 0.04081 -0.03625 0.00210 0.00000 18 1PX -0.27722 0.33429 0.37761 0.29702 0.00000 19 1PY 0.36979 0.36771 -0.15563 0.18354 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43710 21 9 H 1S -0.28168 0.15364 0.28882 0.20811 0.00000 22 10 H 1S -0.08513 -0.33727 -0.12020 -0.27476 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01102 0.07397 0.16139 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01021 -0.09249 2 1PX 0.00000 0.00000 0.00000 0.08225 0.26688 3 1PY 0.00000 0.00000 0.00000 0.11507 -0.18131 4 1PZ 0.56538 0.55573 -0.42476 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09300 -0.24198 6 3 H 1S 0.00000 0.00000 0.00000 -0.22270 0.08017 7 4 C 1S 0.00000 0.00000 0.00000 -0.27630 -0.02292 8 1PX 0.00000 0.00000 0.00000 0.34203 0.32605 9 1PY 0.00000 0.00000 0.00000 0.47439 -0.23731 10 1PZ 0.42466 -0.43708 0.56542 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05739 0.39982 12 6 C 1S 0.00000 0.00000 0.00000 0.27614 -0.02183 13 1PX 0.00000 0.00000 0.00000 0.38153 0.30631 14 1PY 0.00000 0.00000 0.00000 0.44342 -0.26114 15 1PZ -0.42474 -0.43717 -0.56530 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39857 17 8 C 1S 0.00000 0.00000 0.00000 -0.00976 -0.09262 18 1PX 0.00000 0.00000 0.00000 0.09252 0.23893 19 1PY 0.00000 0.00000 0.00000 0.10723 -0.21720 20 1PZ -0.56534 0.55589 0.42463 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09305 -0.24223 22 10 H 1S 0.00000 0.00000 0.00000 0.22246 0.08054 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21556 0.21592 0.23002 0.23272 1 1 C 1S 0.13071 -0.16685 0.11843 0.42378 -0.19161 2 1PX -0.03708 0.43883 -0.34789 0.17067 -0.17296 3 1PY -0.18531 -0.13646 -0.29709 -0.06866 -0.34256 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26133 -0.21357 -0.18037 -0.39274 -0.05625 6 3 H 1S 0.06645 0.00151 0.33773 -0.32259 0.46104 7 4 C 1S -0.34974 0.29925 -0.25621 -0.01683 -0.03997 8 1PX 0.16932 0.34360 -0.22963 -0.13368 0.04404 9 1PY -0.14263 -0.07421 -0.02342 0.05760 0.27055 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45390 -0.01916 0.09857 -0.07594 -0.15853 12 6 C 1S 0.34569 -0.30125 -0.25907 -0.01645 0.04191 13 1PX -0.17813 -0.15161 -0.02740 -0.08811 0.25227 14 1PY 0.13512 0.31820 0.22540 0.11775 0.10421 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45226 0.02071 0.10444 -0.07729 0.15715 17 8 C 1S -0.12964 0.16712 0.11983 0.42479 0.18983 18 1PX -0.17048 -0.23460 0.21091 0.10561 -0.29137 19 1PY -0.07294 0.39744 0.40589 -0.15011 -0.24913 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26091 0.21337 -0.18532 -0.39242 0.05613 22 10 H 1S -0.06197 0.00051 0.33754 -0.32408 -0.45972 21 22 V V Eigenvalues -- 0.23401 0.24472 1 1 C 1S 0.14763 -0.36635 2 1PX -0.15256 -0.07828 3 1PY 0.30088 0.16617 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18358 0.41352 6 3 H 1S -0.24430 0.15273 7 4 C 1S -0.30088 -0.02247 8 1PX -0.08088 0.23681 9 1PY -0.24697 -0.18612 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33391 0.21721 12 6 C 1S -0.30108 0.02331 13 1PX 0.22297 -0.23656 14 1PY 0.13593 0.18667 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33559 -0.21814 17 8 C 1S 0.14922 0.36520 18 1PX -0.32845 0.17971 19 1PY 0.07623 -0.03726 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18211 -0.41253 22 10 H 1S -0.24673 -0.15212 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.06298 1.03719 3 1PY -0.00278 -0.00009 1.14492 4 1PZ 0.00000 0.00000 0.00000 1.02149 5 2 H 1S 0.55321 0.39178 -0.71183 0.00000 0.84849 6 3 H 1S 0.55664 0.45140 0.67386 0.00000 -0.00071 7 4 C 1S 0.32471 -0.51256 0.01393 0.00000 0.00424 8 1PX 0.50568 -0.60581 0.04138 0.00000 -0.01961 9 1PY -0.04411 0.05632 0.12148 0.00000 0.00250 10 1PZ 0.00000 0.00000 0.00000 0.96613 0.00000 11 5 H 1S -0.00910 0.02207 -0.01241 0.00000 0.08906 12 6 C 1S -0.00324 0.00789 0.02038 0.00000 -0.02032 13 1PX -0.01648 0.02287 0.00477 0.00000 -0.01752 14 1PY -0.00311 0.02058 0.01783 0.00000 -0.02109 15 1PZ 0.00000 0.00000 0.00000 0.00565 0.00000 16 7 H 1S 0.03978 -0.05215 -0.00086 0.00000 0.00662 17 8 C 1S -0.01942 0.00150 0.01464 0.00000 0.00203 18 1PX -0.01389 -0.01167 0.01627 0.00000 0.00735 19 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 20 1PZ 0.00000 0.00000 0.00000 -0.25711 0.00000 21 9 H 1S 0.00205 -0.00792 -0.00952 0.00000 0.03314 22 10 H 1S 0.00667 0.00274 -0.00469 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01491 1.10540 8 1PX -0.00708 -0.03993 0.98963 9 1PY 0.00821 0.05051 -0.04145 1.04018 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 11 5 H 1S -0.02253 0.56156 -0.37194 0.71577 0.00000 12 6 C 1S 0.05297 0.26361 -0.27152 -0.39142 0.00000 13 1PX 0.05520 0.31773 -0.20648 -0.39548 0.00000 14 1PY 0.05748 0.35512 -0.33806 -0.38165 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25711 16 7 H 1S -0.01324 -0.02342 0.01117 0.02260 0.00000 17 8 C 1S 0.00668 -0.00326 -0.00081 0.01673 0.00000 18 1PX 0.00523 -0.01799 0.01236 0.00220 0.00000 19 1PY -0.00158 -0.01238 0.01806 0.02825 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00575 21 9 H 1S -0.00269 -0.02036 0.01650 0.02197 0.00000 22 10 H 1S 0.00712 0.05297 -0.04306 -0.06703 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02341 1.10536 13 1PX -0.01939 -0.05848 1.05611 14 1PY -0.01614 0.02707 -0.02553 0.97365 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97863 16 7 H 1S -0.01268 0.56180 -0.78246 0.19536 0.00000 17 8 C 1S 0.03981 0.32465 0.16057 -0.48158 0.00000 18 1PX -0.01132 -0.13312 0.05982 0.20109 0.00000 19 1PY 0.05091 0.49507 0.21563 -0.54426 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96613 21 9 H 1S 0.00666 0.00423 -0.00697 0.01847 0.00000 22 10 H 1S -0.01327 -0.01490 -0.00962 0.00505 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12022 18 1PX 0.01723 0.01739 1.13909 19 1PY -0.01859 -0.06060 0.02434 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02134 21 9 H 1S 0.08904 0.55310 0.78371 -0.21471 0.00000 22 10 H 1S -0.02245 0.55674 -0.54976 -0.59625 0.00000 21 22 21 9 H 1S 0.84846 22 10 H 1S -0.00074 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.03719 3 1PY 0.00000 0.00000 1.14492 4 1PZ 0.00000 0.00000 0.00000 1.02149 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10540 8 1PX 0.00000 0.00000 0.98963 9 1PY 0.00000 0.00000 0.00000 1.04018 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10536 13 1PX 0.00000 0.00000 1.05611 14 1PY 0.00000 0.00000 0.00000 0.97365 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97863 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S 0.00000 1.12022 18 1PX 0.00000 0.00000 1.13909 19 1PY 0.00000 0.00000 0.00000 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02134 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 0.84846 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.03719 3 1PY 1.14492 4 1PZ 1.02149 5 2 H 1S 0.84849 6 3 H 1S 0.85173 7 4 C 1S 1.10540 8 1PX 0.98963 9 1PY 1.04018 10 1PZ 0.97854 11 5 H 1S 0.86233 12 6 C 1S 1.10536 13 1PX 1.05611 14 1PY 0.97365 15 1PZ 0.97863 16 7 H 1S 0.86232 17 8 C 1S 1.12022 18 1PX 1.13909 19 1PY 1.04301 20 1PZ 1.02134 21 9 H 1S 0.84846 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848490 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113754 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113756 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862318 0.000000 0.000000 0.000000 8 C 0.000000 4.323661 0.000000 0.000000 9 H 0.000000 0.000000 0.848464 0.000000 10 H 0.000000 0.000000 0.000000 0.851736 Mulliken charges: 1 1 C -0.323757 2 H 0.151510 3 H 0.148271 4 C -0.113754 5 H 0.137665 6 C -0.113756 7 H 0.137682 8 C -0.323661 9 H 0.151536 10 H 0.148264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 4 C 0.023911 6 C 0.023926 8 C -0.023861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0565 Y= 0.0450 Z= 0.0000 Tot= 0.0723 N-N= 7.070182626120D+01 E-N=-1.145190854005D+02 KE=-1.311498501103D+01 Symmetry A' KE=-1.164029782674D+01 Symmetry A" KE=-1.474687184283D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034466 -1.014465 2 O -0.940307 -0.917975 3 O -0.809689 -0.795611 4 O -0.676654 -0.666201 5 O -0.620601 -0.584023 6 O -0.550808 -0.482137 7 O -0.520877 -0.489635 8 O -0.455999 -0.443479 9 O -0.439398 -0.426624 10 O -0.437418 -0.402460 11 O -0.351658 -0.334884 12 V 0.011021 -0.246713 13 V 0.073966 -0.204906 14 V 0.161393 -0.165033 15 V 0.189873 -0.192098 16 V 0.213410 -0.227138 17 V 0.215563 -0.130207 18 V 0.215924 -0.165427 19 V 0.230024 -0.221600 20 V 0.232720 -0.178843 21 V 0.234011 -0.179302 22 V 0.244722 -0.191811 Total kinetic energy from orbitals=-1.311498501103D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040519 -0.000005989 0.000000000 2 1 0.000000633 0.000005042 0.000000000 3 1 -0.000007564 0.000010987 0.000000000 4 6 -0.000013548 -0.000257717 0.000000000 5 1 0.000089549 0.000105791 0.000000000 6 6 0.000062778 0.000180630 0.000000000 7 1 -0.000039019 0.000034211 0.000000000 8 6 0.000070636 -0.000059130 0.000000000 9 1 -0.000106275 -0.000004130 0.000000000 10 1 -0.000016670 -0.000009694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257717 RMS 0.000070030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135139 RMS 0.000049270 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01187 0.02114 0.02114 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34251 0.34297 0.35878 0.35909 0.35948 Eigenvalues --- 0.35958 0.35958 0.58256 0.58268 RFO step: Lambda=-2.76108131D-07 EMin= 1.18676977D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035437 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.23D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00001 0.00001 2.04226 R2 2.04163 -0.00001 0.00000 -0.00004 -0.00004 2.04159 R3 2.52337 -0.00005 0.00000 -0.00008 -0.00008 2.52329 R4 2.06909 -0.00014 0.00000 -0.00039 -0.00039 2.06870 R5 2.77447 0.00013 0.00000 0.00036 0.00036 2.77483 R6 2.06831 0.00003 0.00000 0.00009 0.00009 2.06840 R7 2.52348 -0.00008 0.00000 -0.00015 -0.00015 2.52333 R8 2.04272 -0.00010 0.00000 -0.00029 -0.00029 2.04243 R9 2.04147 0.00000 0.00000 0.00001 0.00001 2.04148 A1 1.97470 0.00000 0.00000 0.00001 0.00001 1.97471 A2 2.16103 0.00000 0.00000 -0.00002 -0.00002 2.16101 A3 2.14746 0.00000 0.00000 0.00001 0.00001 2.14747 A4 2.10106 -0.00001 0.00000 -0.00010 -0.00010 2.10097 A5 2.18727 -0.00005 0.00000 -0.00021 -0.00021 2.18706 A6 1.99486 0.00005 0.00000 0.00030 0.00030 1.99516 A7 1.99525 0.00000 0.00000 0.00008 0.00008 1.99533 A8 2.18619 0.00008 0.00000 0.00038 0.00038 2.18658 A9 2.10174 -0.00009 0.00000 -0.00047 -0.00047 2.10127 A10 2.16041 0.00005 0.00000 0.00032 0.00032 2.16073 A11 2.14799 -0.00004 0.00000 -0.00028 -0.00028 2.14771 A12 1.97478 -0.00001 0.00000 -0.00004 -0.00004 1.97475 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.380541D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0402 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.382 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3211 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.2969 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.3194 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2597 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 120.4209 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 123.7826 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 123.0706 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1468 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 -0.865657 0.000000 2 1 0 1.887652 0.062174 0.000000 3 1 0 1.968716 -1.739585 0.000000 4 6 0 0.000000 -0.934857 0.000000 5 1 0 -0.504074 -1.906840 0.000000 6 6 0 -0.909784 0.217474 0.000000 7 1 0 -1.971903 -0.046796 0.000000 8 6 0 -0.531668 1.498191 0.000000 9 1 0 0.500200 1.820254 0.000000 10 1 0 -1.232990 2.319891 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335312 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094916 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162709 7 H 3.405340 3.861093 4.288824 2.162650 2.369448 8 C 3.011096 2.813406 4.090857 2.490460 3.405143 9 H 2.812212 2.239613 3.850843 2.800149 3.860025 10 H 4.090804 3.851713 5.170132 3.480467 4.289123 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097930 1.080961 0.000000 10 H 2.127115 2.479355 1.080298 1.803770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 0.865657 0.000000 2 1 0 1.887652 -0.062174 0.000000 3 1 0 1.968716 1.739585 0.000000 4 6 0 0.000000 0.934857 0.000000 5 1 0 -0.504074 1.906840 0.000000 6 6 0 -0.909784 -0.217474 0.000000 7 1 0 -1.971903 0.046796 0.000000 8 6 0 -0.531668 -1.498191 0.000000 9 1 0 0.500200 -1.820254 0.000000 10 1 0 -1.232990 -2.319891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004601 5.8655871 4.5705088 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|KK3015|19-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,1.333518,-0.865657,0.|H,1.88 7652,0.062174,0.|H,1.968716,-1.739585,0.|C,0.,-0.934857,0.|H,-0.504074 ,-1.90684,0.|C,-0.909784,0.217474,0.|H,-1.971903,-0.046796,0.|C,-0.531 668,1.498191,0.|H,0.5002,1.820254,0.|H,-1.23299,2.319891,0.||Version=E M64W-G09RevD.01|State=1-A'|HF=0.0469144|RMSD=4.710e-009|RMSF=7.003e-00 5|Dipole=-0.0222479,-0.017723,0.|PG=CS [SG(C4H6)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 22:18:34 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Reactants\Butadiene_Optimise_Freq_MO_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.333518,-0.865657,0. H,0,1.887652,0.062174,0. H,0,1.968716,-1.739585,0. C,0,0.,-0.934857,0. H,0,-0.504074,-1.90684,0. C,0,-0.909784,0.217474,0. H,0,-1.971903,-0.046796,0. C,0,-0.531668,1.498191,0. H,0,0.5002,1.820254,0. H,0,-1.23299,2.319891,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8177 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0402 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.382 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3211 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.2969 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3194 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2597 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.4209 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.7826 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0706 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1468 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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 1.333518 -0.865657 0.000000 2 1 0 1.887652 0.062174 0.000000 3 1 0 1.968716 -1.739585 0.000000 4 6 0 0.000000 -0.934857 0.000000 5 1 0 -0.504074 -1.906840 0.000000 6 6 0 -0.909784 0.217474 0.000000 7 1 0 -1.971903 -0.046796 0.000000 8 6 0 -0.531668 1.498191 0.000000 9 1 0 0.500200 1.820254 0.000000 10 1 0 -1.232990 2.319891 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335312 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094916 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162709 7 H 3.405340 3.861093 4.288824 2.162650 2.369448 8 C 3.011096 2.813406 4.090857 2.490460 3.405143 9 H 2.812212 2.239613 3.850843 2.800149 3.860025 10 H 4.090804 3.851713 5.170132 3.480467 4.289123 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097930 1.080961 0.000000 10 H 2.127115 2.479355 1.080298 1.803770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333518 0.865657 0.000000 2 1 0 1.887652 -0.062174 0.000000 3 1 0 1.968716 1.739585 0.000000 4 6 0 0.000000 0.934857 0.000000 5 1 0 -0.504074 1.906840 0.000000 6 6 0 -0.909784 -0.217474 0.000000 7 1 0 -1.971903 0.046796 0.000000 8 6 0 -0.531668 -1.498191 0.000000 9 1 0 0.500200 -1.820254 0.000000 10 1 0 -1.232990 -2.319891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004601 5.8655871 4.5705088 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.519983827262 1.635855176537 0.000000000000 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 3.567145515734 -0.117491199051 0.000000000000 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 3.720333910762 3.287339884797 0.000000000000 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 0.000000000000 1.766623955375 0.000000000000 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 -0.952562007185 3.603405529301 0.000000000000 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 -1.719242367148 -0.410966232964 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.726356451102 0.088431477476 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.004706421801 -2.831170540262 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.945241568589 -3.439781199215 0.000000000000 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 -2.330012766670 -4.383958645420 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7018262612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Reactants\Butadiene_Optimise_Freq_MO_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143792002E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.51D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.69D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.28D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03447 -0.94031 -0.80969 -0.67665 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45600 -0.43940 -0.43742 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18987 0.21341 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23002 0.23272 0.23401 Alpha virt. eigenvalues -- 0.24472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94031 -0.80969 -0.67665 -0.62060 1 1 C 1S 0.37180 0.47564 0.36545 0.23644 0.05415 2 1PX -0.15390 -0.09560 0.16600 0.34266 0.11614 3 1PY -0.02165 0.04959 -0.01559 -0.09779 0.37128 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15104 0.16825 0.23391 0.26257 -0.14141 6 3 H 1S 0.12398 0.21231 0.21774 0.19487 0.26254 7 4 C 1S 0.50461 0.32698 -0.29118 -0.30678 -0.01046 8 1PX 0.04009 0.22291 0.32909 0.00658 -0.05040 9 1PY -0.10449 0.10834 0.02299 -0.21574 0.43086 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17933 0.14396 -0.20637 -0.26373 0.26164 12 6 C 1S 0.50467 -0.32710 -0.29107 0.30666 -0.01062 13 1PX 0.11102 0.05343 0.05416 -0.21201 -0.43069 14 1PY -0.01476 0.24167 -0.32561 -0.04384 -0.05098 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17942 -0.14405 -0.20642 0.26413 0.26154 17 8 C 1S 0.37190 -0.47528 0.36593 -0.23627 0.05445 18 1PX -0.01479 0.07051 0.05373 -0.17507 -0.33377 19 1PY 0.15476 -0.08146 -0.15784 0.30999 -0.20013 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15110 -0.16800 0.23401 -0.26233 -0.14115 22 10 H 1S 0.12399 -0.21212 0.21809 -0.19466 0.26289 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52088 -0.45600 -0.43940 -0.43742 1 1 C 1S -0.01536 -0.04076 0.03629 0.00173 0.00000 2 1PX -0.42390 0.28003 -0.23989 -0.10797 0.00000 3 1PY 0.18352 0.41117 0.32909 -0.33291 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43714 5 2 H 1S -0.28172 -0.15359 -0.28769 0.20916 0.00000 6 3 H 1S -0.08472 0.33769 0.11891 -0.27523 0.00000 7 4 C 1S 0.01047 -0.04938 -0.08371 -0.05091 0.00000 8 1PX 0.42937 -0.21778 0.28357 0.14294 0.00000 9 1PY 0.03931 0.18940 -0.21671 0.42467 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 11 5 H 1S -0.11675 0.16716 -0.31637 0.23670 0.00000 12 6 C 1S 0.01066 0.04925 0.08337 -0.05132 0.00000 13 1PX 0.06156 0.23492 -0.27842 -0.37817 0.00000 14 1PY -0.42692 -0.16737 0.22422 -0.23897 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55580 16 7 H 1S -0.11668 -0.16720 0.31737 0.23484 0.00000 17 8 C 1S -0.01544 0.04081 -0.03625 0.00210 0.00000 18 1PX -0.27722 0.33429 0.37761 0.29702 0.00000 19 1PY 0.36979 0.36771 -0.15563 0.18354 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43710 21 9 H 1S -0.28168 0.15364 0.28882 0.20811 0.00000 22 10 H 1S -0.08513 -0.33727 -0.12020 -0.27476 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01102 0.07397 0.16139 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01021 -0.09249 2 1PX 0.00000 0.00000 0.00000 0.08225 0.26688 3 1PY 0.00000 0.00000 0.00000 0.11507 -0.18131 4 1PZ 0.56538 0.55573 -0.42476 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09300 -0.24198 6 3 H 1S 0.00000 0.00000 0.00000 -0.22270 0.08017 7 4 C 1S 0.00000 0.00000 0.00000 -0.27630 -0.02292 8 1PX 0.00000 0.00000 0.00000 0.34203 0.32605 9 1PY 0.00000 0.00000 0.00000 0.47439 -0.23731 10 1PZ 0.42466 -0.43708 0.56542 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05739 0.39982 12 6 C 1S 0.00000 0.00000 0.00000 0.27614 -0.02183 13 1PX 0.00000 0.00000 0.00000 0.38153 0.30631 14 1PY 0.00000 0.00000 0.00000 0.44342 -0.26114 15 1PZ -0.42474 -0.43717 -0.56530 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39857 17 8 C 1S 0.00000 0.00000 0.00000 -0.00976 -0.09262 18 1PX 0.00000 0.00000 0.00000 0.09252 0.23893 19 1PY 0.00000 0.00000 0.00000 0.10723 -0.21720 20 1PZ -0.56534 0.55589 0.42463 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09305 -0.24223 22 10 H 1S 0.00000 0.00000 0.00000 0.22246 0.08054 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21556 0.21592 0.23002 0.23272 1 1 C 1S 0.13071 -0.16685 0.11843 0.42378 -0.19161 2 1PX -0.03708 0.43883 -0.34789 0.17067 -0.17296 3 1PY -0.18531 -0.13646 -0.29709 -0.06866 -0.34256 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26133 -0.21357 -0.18037 -0.39274 -0.05625 6 3 H 1S 0.06645 0.00151 0.33773 -0.32259 0.46104 7 4 C 1S -0.34974 0.29925 -0.25621 -0.01683 -0.03997 8 1PX 0.16932 0.34360 -0.22963 -0.13368 0.04404 9 1PY -0.14263 -0.07421 -0.02342 0.05760 0.27055 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45390 -0.01916 0.09857 -0.07594 -0.15853 12 6 C 1S 0.34569 -0.30125 -0.25907 -0.01645 0.04191 13 1PX -0.17813 -0.15161 -0.02740 -0.08811 0.25227 14 1PY 0.13512 0.31820 0.22540 0.11775 0.10421 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45226 0.02071 0.10444 -0.07729 0.15715 17 8 C 1S -0.12964 0.16712 0.11983 0.42479 0.18983 18 1PX -0.17048 -0.23460 0.21091 0.10561 -0.29137 19 1PY -0.07294 0.39744 0.40589 -0.15011 -0.24913 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26091 0.21337 -0.18532 -0.39242 0.05613 22 10 H 1S -0.06197 0.00051 0.33754 -0.32408 -0.45972 21 22 V V Eigenvalues -- 0.23401 0.24472 1 1 C 1S 0.14763 -0.36635 2 1PX -0.15256 -0.07828 3 1PY 0.30088 0.16617 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18358 0.41352 6 3 H 1S -0.24430 0.15273 7 4 C 1S -0.30088 -0.02247 8 1PX -0.08088 0.23681 9 1PY -0.24697 -0.18612 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33391 0.21721 12 6 C 1S -0.30108 0.02331 13 1PX 0.22297 -0.23656 14 1PY 0.13593 0.18667 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33559 -0.21814 17 8 C 1S 0.14922 0.36520 18 1PX -0.32845 0.17971 19 1PY 0.07623 -0.03726 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18211 -0.41253 22 10 H 1S -0.24673 -0.15212 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.06298 1.03719 3 1PY -0.00278 -0.00009 1.14492 4 1PZ 0.00000 0.00000 0.00000 1.02149 5 2 H 1S 0.55321 0.39178 -0.71183 0.00000 0.84849 6 3 H 1S 0.55664 0.45140 0.67386 0.00000 -0.00071 7 4 C 1S 0.32471 -0.51256 0.01393 0.00000 0.00424 8 1PX 0.50568 -0.60581 0.04138 0.00000 -0.01961 9 1PY -0.04411 0.05632 0.12148 0.00000 0.00250 10 1PZ 0.00000 0.00000 0.00000 0.96613 0.00000 11 5 H 1S -0.00910 0.02207 -0.01241 0.00000 0.08906 12 6 C 1S -0.00324 0.00789 0.02038 0.00000 -0.02032 13 1PX -0.01648 0.02287 0.00477 0.00000 -0.01752 14 1PY -0.00311 0.02058 0.01783 0.00000 -0.02109 15 1PZ 0.00000 0.00000 0.00000 0.00565 0.00000 16 7 H 1S 0.03978 -0.05215 -0.00086 0.00000 0.00662 17 8 C 1S -0.01942 0.00150 0.01464 0.00000 0.00203 18 1PX -0.01389 -0.01167 0.01627 0.00000 0.00735 19 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 20 1PZ 0.00000 0.00000 0.00000 -0.25711 0.00000 21 9 H 1S 0.00205 -0.00792 -0.00952 0.00000 0.03314 22 10 H 1S 0.00667 0.00274 -0.00469 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01491 1.10540 8 1PX -0.00708 -0.03993 0.98963 9 1PY 0.00821 0.05051 -0.04145 1.04018 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 11 5 H 1S -0.02253 0.56156 -0.37194 0.71577 0.00000 12 6 C 1S 0.05297 0.26361 -0.27152 -0.39142 0.00000 13 1PX 0.05520 0.31773 -0.20648 -0.39548 0.00000 14 1PY 0.05748 0.35512 -0.33806 -0.38165 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25711 16 7 H 1S -0.01324 -0.02342 0.01117 0.02260 0.00000 17 8 C 1S 0.00668 -0.00326 -0.00081 0.01673 0.00000 18 1PX 0.00523 -0.01799 0.01236 0.00220 0.00000 19 1PY -0.00158 -0.01238 0.01806 0.02825 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00575 21 9 H 1S -0.00269 -0.02036 0.01650 0.02197 0.00000 22 10 H 1S 0.00712 0.05297 -0.04306 -0.06703 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02341 1.10536 13 1PX -0.01939 -0.05848 1.05611 14 1PY -0.01614 0.02707 -0.02553 0.97365 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97863 16 7 H 1S -0.01268 0.56180 -0.78246 0.19536 0.00000 17 8 C 1S 0.03981 0.32465 0.16057 -0.48158 0.00000 18 1PX -0.01132 -0.13312 0.05982 0.20109 0.00000 19 1PY 0.05091 0.49507 0.21563 -0.54426 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96613 21 9 H 1S 0.00666 0.00423 -0.00697 0.01847 0.00000 22 10 H 1S -0.01327 -0.01490 -0.00962 0.00505 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12022 18 1PX 0.01723 0.01739 1.13909 19 1PY -0.01859 -0.06060 0.02434 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02134 21 9 H 1S 0.08904 0.55310 0.78371 -0.21471 0.00000 22 10 H 1S -0.02245 0.55674 -0.54976 -0.59625 0.00000 21 22 21 9 H 1S 0.84846 22 10 H 1S -0.00074 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.03719 3 1PY 0.00000 0.00000 1.14492 4 1PZ 0.00000 0.00000 0.00000 1.02149 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10540 8 1PX 0.00000 0.00000 0.98963 9 1PY 0.00000 0.00000 0.00000 1.04018 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10536 13 1PX 0.00000 0.00000 1.05611 14 1PY 0.00000 0.00000 0.00000 0.97365 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97863 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S 0.00000 1.12022 18 1PX 0.00000 0.00000 1.13909 19 1PY 0.00000 0.00000 0.00000 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02134 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 0.84846 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.03719 3 1PY 1.14492 4 1PZ 1.02149 5 2 H 1S 0.84849 6 3 H 1S 0.85173 7 4 C 1S 1.10540 8 1PX 0.98963 9 1PY 1.04018 10 1PZ 0.97854 11 5 H 1S 0.86233 12 6 C 1S 1.10536 13 1PX 1.05611 14 1PY 0.97365 15 1PZ 0.97863 16 7 H 1S 0.86232 17 8 C 1S 1.12022 18 1PX 1.13909 19 1PY 1.04301 20 1PZ 1.02134 21 9 H 1S 0.84846 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848490 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113754 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113756 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862318 0.000000 0.000000 0.000000 8 C 0.000000 4.323661 0.000000 0.000000 9 H 0.000000 0.000000 0.848464 0.000000 10 H 0.000000 0.000000 0.000000 0.851736 Mulliken charges: 1 1 C -0.323757 2 H 0.151510 3 H 0.148271 4 C -0.113754 5 H 0.137665 6 C -0.113756 7 H 0.137682 8 C -0.323661 9 H 0.151536 10 H 0.148264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 4 C 0.023911 6 C 0.023926 8 C -0.023861 APT charges: 1 1 C -0.417578 2 H 0.158473 3 H 0.198349 4 C -0.087974 5 H 0.148736 6 C -0.088253 7 H 0.148845 8 C -0.417409 9 H 0.158433 10 H 0.198376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060756 4 C 0.060762 6 C 0.060592 8 C -0.060599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0565 Y= 0.0450 Z= 0.0000 Tot= 0.0723 N-N= 7.070182626120D+01 E-N=-1.145190854013D+02 KE=-1.311498501098D+01 Symmetry A' KE=-1.164029782669D+01 Symmetry A" KE=-1.474687184287D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034466 -1.014465 2 O -0.940307 -0.917975 3 O -0.809689 -0.795611 4 O -0.676654 -0.666201 5 O -0.620601 -0.584023 6 O -0.550808 -0.482137 7 O -0.520877 -0.489635 8 O -0.455999 -0.443479 9 O -0.439398 -0.426624 10 O -0.437418 -0.402460 11 O -0.351658 -0.334884 12 V 0.011021 -0.246713 13 V 0.073966 -0.204906 14 V 0.161393 -0.165033 15 V 0.189873 -0.192098 16 V 0.213410 -0.227138 17 V 0.215563 -0.130207 18 V 0.215924 -0.165427 19 V 0.230024 -0.221600 20 V 0.232720 -0.178843 21 V 0.234011 -0.179302 22 V 0.244722 -0.191811 Total kinetic energy from orbitals=-1.311498501098D+01 Exact polarizability: 44.245 6.681 47.449 0.000 0.000 6.698 Approx polarizability: 31.806 0.121 31.861 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.6904 -4.3139 -0.0323 -0.0070 -0.0015 4.8945 Low frequencies --- 14.4732 283.5461 479.5793 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5958804 1.6206579 6.0211712 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -81.6885 283.5461 479.5793 Red. masses -- 1.5054 2.5510 1.1348 Frc consts -- 0.0059 0.1208 0.1538 IR Inten -- 0.0000 0.5846 7.9596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 -0.13 0.40 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 -0.42 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.3220 680.8282 910.7348 Red. masses -- 2.3540 1.3044 1.5072 Frc consts -- 0.4339 0.3562 0.7366 IR Inten -- 0.1803 0.0001 4.4536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 2 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 3 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 8 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 9 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 10 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 7 8 9 A" A" A" Frequencies -- 937.7934 985.6933 1042.1092 Red. masses -- 1.1601 1.4440 1.3550 Frc consts -- 0.6011 0.8266 0.8670 IR Inten -- 40.4426 0.0028 0.0499 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 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.49 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 1 0.00 0.00 -0.63 0.00 0.00 0.65 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.47 10 11 12 A' A" A' Frequencies -- 1044.0173 1049.0557 1133.1582 Red. masses -- 1.5812 1.3258 1.7284 Frc consts -- 1.0154 0.8597 1.3076 IR Inten -- 28.3587 157.4807 0.2410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.00 0.00 0.00 -0.11 0.07 -0.03 0.00 2 1 0.36 0.18 0.00 0.00 0.00 0.50 0.31 0.15 0.00 3 1 -0.45 0.23 0.00 0.00 0.00 0.47 0.02 0.04 0.00 4 6 -0.01 0.10 0.00 0.00 0.00 0.03 0.01 0.17 0.00 5 1 0.15 0.18 0.00 0.00 0.00 0.05 0.45 0.37 0.00 6 6 0.11 0.01 0.00 0.00 0.00 0.03 -0.16 -0.05 0.00 7 1 0.14 0.19 0.00 0.00 0.00 0.05 -0.26 -0.53 0.00 8 6 -0.10 -0.07 0.00 0.00 0.00 -0.12 0.04 -0.06 0.00 9 1 0.09 0.40 0.00 0.00 0.00 0.52 -0.07 -0.34 0.00 10 1 0.33 -0.38 0.00 0.00 0.00 0.48 -0.04 -0.02 0.00 13 14 15 A' A' A' Frequencies -- 1268.7083 1299.6521 1330.9824 Red. masses -- 1.1188 1.2645 1.1003 Frc consts -- 1.0610 1.2584 1.1484 IR Inten -- 0.5155 0.0126 10.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 2 1 0.24 0.08 0.00 -0.32 -0.14 0.00 -0.38 -0.26 0.00 3 1 0.08 -0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 4 6 0.01 0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.56 0.23 0.00 -0.17 -0.11 0.00 6 6 0.04 0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 1 -0.14 -0.64 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 8 6 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 9 1 0.03 0.26 0.00 0.06 0.33 0.00 -0.17 -0.44 0.00 10 1 -0.08 0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.6756 1774.5830 1778.0717 Red. masses -- 1.2916 9.0309 8.1747 Frc consts -- 1.3903 16.7562 15.2272 IR Inten -- 31.9639 0.2045 0.1409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.36 -0.01 0.00 -0.40 0.02 0.00 2 1 0.34 0.26 0.00 0.07 -0.19 0.00 -0.07 0.21 0.00 3 1 0.41 -0.34 0.00 0.12 0.13 0.00 -0.09 -0.20 0.00 4 6 -0.05 -0.07 0.00 -0.44 -0.10 0.00 0.45 -0.02 0.00 5 1 0.13 0.04 0.00 -0.20 0.10 0.00 -0.13 -0.26 0.00 6 6 0.06 0.07 0.00 -0.02 0.49 0.00 -0.12 0.39 0.00 7 1 -0.01 -0.14 0.00 -0.17 0.15 0.00 -0.21 -0.20 0.00 8 6 -0.04 0.06 0.00 0.11 -0.39 0.00 0.10 -0.34 0.00 9 1 -0.17 -0.39 0.00 0.23 -0.02 0.00 0.20 -0.02 0.00 10 1 0.42 -0.32 0.00 -0.12 -0.16 0.00 -0.16 -0.12 0.00 19 20 21 A' A' A' Frequencies -- 2719.5254 2722.1667 2744.4975 Red. masses -- 1.0796 1.0848 1.0822 Frc consts -- 4.7045 4.7360 4.8027 IR Inten -- 31.0583 1.2079 48.2984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 0.25 -0.37 0.00 -0.25 0.37 0.00 -0.15 0.22 0.00 3 1 -0.25 -0.30 0.00 0.27 0.32 0.00 0.20 0.24 0.00 4 6 0.01 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.04 0.00 5 1 -0.19 0.36 0.00 0.15 -0.28 0.00 -0.29 0.54 0.00 6 6 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 1 0.37 -0.09 0.00 0.30 -0.08 0.00 0.54 -0.14 0.00 8 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00 9 1 -0.41 0.15 0.00 -0.44 0.17 0.00 0.22 -0.09 0.00 10 1 -0.23 -0.30 0.00 -0.26 -0.35 0.00 0.17 0.22 0.00 22 23 24 A' A' A' Frequencies -- 2754.0083 2782.5236 2789.0839 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8484 4.8135 4.8325 IR Inten -- 134.6856 142.7677 73.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 0.12 -0.16 0.00 -0.25 0.41 0.00 0.26 -0.43 0.00 3 1 -0.14 -0.17 0.00 -0.29 -0.40 0.00 0.30 0.42 0.00 4 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 -0.53 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.64 -0.17 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 8 6 -0.03 -0.01 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 9 1 0.20 -0.08 0.00 0.47 -0.15 0.00 0.45 -0.14 0.00 10 1 0.14 0.19 0.00 -0.34 -0.40 0.00 -0.32 -0.38 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18363 307.68296 394.86659 X 0.61952 0.78498 0.00000 Y 0.78498 -0.61952 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99346 0.28150 0.21935 Rotational constants (GHZ): 20.70046 5.86559 4.57051 1 imaginary frequencies ignored. Zero-point vibrational energy 205885.2 (Joules/Mol) 49.20774 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.96 690.01 804.74 979.56 1310.34 (Kelvin) 1349.27 1418.19 1499.36 1502.11 1509.36 1630.36 1825.39 1869.91 1914.98 1944.76 2553.23 2558.25 3912.79 3916.59 3948.71 3962.40 4003.43 4012.86 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052314 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.150 65.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.188 3.831 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.865923D-24 -24.062521 -55.406001 Total V=0 0.101616D+13 12.006961 27.647050 Vib (Bot) 0.150497D-35 -35.822473 -82.484293 Vib (Bot) 1 0.676787D+00 -0.169548 -0.390398 Vib (Bot) 2 0.348862D+00 -0.457346 -1.053079 Vib (Bot) 3 0.278060D+00 -0.555862 -1.279919 Vib (V=0) 0.176607D+01 0.247008 0.568758 Vib (V=0) 1 0.134145D+01 0.127575 0.293752 Vib (V=0) 2 0.110968D+01 0.045196 0.104068 Vib (V=0) 3 0.107212D+01 0.030242 0.069635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368418D+05 4.566341 10.514388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040519 -0.000005989 0.000000000 2 1 0.000000633 0.000005042 0.000000000 3 1 -0.000007564 0.000010987 0.000000000 4 6 -0.000013548 -0.000257718 0.000000000 5 1 0.000089549 0.000105791 0.000000000 6 6 0.000062778 0.000180630 0.000000000 7 1 -0.000039019 0.000034211 0.000000000 8 6 0.000070636 -0.000059130 0.000000000 9 1 -0.000106275 -0.000004130 0.000000000 10 1 -0.000016670 -0.000009694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257718 RMS 0.000070030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135139 RMS 0.000049270 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04664 0.08556 0.08611 0.10520 Eigenvalues --- 0.10525 0.11167 0.11552 0.13749 0.16957 Eigenvalues --- 0.26846 0.26924 0.27680 0.27887 0.28075 Eigenvalues --- 0.28145 0.43071 0.77051 0.78345 Eigenvalue 1 is -9.51D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 -0.51729 -0.49952 -0.49947 -0.48170 -0.02242 D11 D3 D12 D10 D4 1 -0.02235 -0.01129 -0.01123 0.00760 0.00748 Angle between quadratic step and forces= 30.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043919 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.02D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00003 0.00003 2.04228 R2 2.04163 -0.00001 0.00000 -0.00004 -0.00004 2.04158 R3 2.52337 -0.00005 0.00000 -0.00003 -0.00003 2.52334 R4 2.06909 -0.00014 0.00000 -0.00060 -0.00060 2.06849 R5 2.77447 0.00013 0.00000 0.00029 0.00029 2.77476 R6 2.06831 0.00003 0.00000 0.00019 0.00019 2.06849 R7 2.52348 -0.00008 0.00000 -0.00014 -0.00014 2.52334 R8 2.04272 -0.00010 0.00000 -0.00044 -0.00044 2.04228 R9 2.04147 0.00000 0.00000 0.00012 0.00012 2.04158 A1 1.97470 0.00000 0.00000 -0.00002 -0.00002 1.97469 A2 2.16103 0.00000 0.00000 -0.00003 -0.00003 2.16099 A3 2.14746 0.00000 0.00000 0.00005 0.00005 2.14751 A4 2.10106 -0.00001 0.00000 0.00009 0.00009 2.10116 A5 2.18727 -0.00005 0.00000 -0.00051 -0.00051 2.18676 A6 1.99486 0.00005 0.00000 0.00041 0.00041 1.99527 A7 1.99525 0.00000 0.00000 0.00002 0.00002 1.99527 A8 2.18619 0.00008 0.00000 0.00056 0.00056 2.18676 A9 2.10174 -0.00009 0.00000 -0.00058 -0.00058 2.10116 A10 2.16041 0.00005 0.00000 0.00058 0.00058 2.16099 A11 2.14799 -0.00004 0.00000 -0.00048 -0.00048 2.14751 A12 1.97478 -0.00001 0.00000 -0.00010 -0.00010 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.883285D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0402 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.382 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3211 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.2969 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.3194 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2597 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 120.4209 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 123.7826 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 123.0706 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1468 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C4H6|KK3015|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.333518,-0.865657,0.|H,1.887652,0.062174,0.|H,1 .968716,-1.739585,0.|C,0.,-0.934857,0.|H,-0.504074,-1.90684,0.|C,-0.90 9784,0.217474,0.|H,-1.971903,-0.046796,0.|C,-0.531668,1.498191,0.|H,0. 5002,1.820254,0.|H,-1.23299,2.319891,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=0.0469144|RMSD=1.707e-010|RMSF=7.003e-005|ZeroPoint=0.078417 5|Thermal=0.0825335|Dipole=-0.0222479,-0.017723,0.|DipoleDeriv=-0.4320 519,0.1110817,0.,0.0427075,-0.4186925,0.,0.,0.,-0.4019896,0.181621,0.0 083126,0.,0.1265234,0.1008841,0.,0.,0.,0.1929141,0.1941088,-0.0607038, 0.,-0.130077,0.2277119,0.,0.,0.,0.1732268,-0.1601271,-0.0865795,0.,-0. 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NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS 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 Feb 19 22:18:38 2018.