Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8220. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadie ne_min_pm6.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 -0.47673 2.03529 -1.37409 H -0.87202 3.08016 -1.37225 H -1.19962 1.3899 -1.92988 C -0.28409 1.52329 0.06547 H -1.27034 1.5721 0.5879 C 0.26059 0.08283 0.06293 C 0.44825 -0.41102 -1.34123 H -0.46249 -0.56442 0.61632 H -0.52169 -0.40362 -1.89551 H 1.1712 0.23657 -1.89444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.1171 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.5003 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(7,9) 1.1172 estimate D2E/DX2 ! ! R9 R(7,10) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.1922 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7128 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.7282 estimate D2E/DX2 ! ! A4 A(1,4,5) 108.191 estimate D2E/DX2 ! ! A5 A(1,4,6) 110.7128 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.7248 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.7128 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.191 estimate D2E/DX2 ! ! A9 A(7,6,8) 110.7248 estimate D2E/DX2 ! ! A10 A(6,7,9) 110.7071 estimate D2E/DX2 ! ! A11 A(6,7,10) 110.7081 estimate D2E/DX2 ! ! A12 A(9,7,10) 108.1987 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 58.4903 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9899 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -61.508 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.9916 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.4996 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 119.9945 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -1.505 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -59.9975 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 59.992 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 59.997 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 179.9866 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 -0.476734 2.035294 -1.374094 2 1 0 -0.872020 3.080158 -1.372252 3 1 0 -1.199616 1.389895 -1.929884 4 6 0 -0.284086 1.523289 0.065467 5 1 0 -1.270341 1.572095 0.587900 6 6 0 0.260588 0.082829 0.062928 7 6 0 0.448253 -0.411017 -1.341226 8 1 0 -0.462493 -0.564418 0.616319 9 1 0 -0.521688 -0.403624 -1.895515 10 1 0 1.171203 0.236574 -1.894439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117137 0.000000 3 H 1.117140 1.809769 0.000000 4 C 1.540000 2.199215 2.199413 0.000000 5 H 2.166514 2.505017 2.525358 1.117146 0.000000 6 C 2.533929 3.510915 2.794981 1.540000 2.199375 7 C 2.615553 3.732611 2.511031 2.501328 3.256965 8 H 3.274210 4.171937 3.293303 2.166514 2.284319 9 H 2.494438 3.540236 1.917675 2.759510 3.260566 10 H 2.494363 3.540256 2.636701 2.759480 3.729176 6 7 8 9 10 6 C 0.000000 7 C 1.500250 0.000000 8 H 1.117146 2.164479 0.000000 9 H 2.164276 1.117174 2.517671 0.000000 10 H 2.164288 1.117173 3.100718 1.809899 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 -1.287123 -0.612087 -0.068630 2 1 0 -2.402887 -0.563389 -0.094995 3 1 0 -0.982104 -1.108458 0.884565 4 6 0 -0.677858 0.798793 -0.167692 5 1 0 -1.067393 1.407496 0.684223 6 6 0 0.860244 0.731680 -0.131095 7 6 0 1.326627 -0.689031 -0.009370 8 1 0 1.215342 1.340011 0.736001 9 1 0 0.934536 -1.154619 0.927418 10 1 0 0.971168 -1.297169 -0.876487 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8075134 7.1633603 5.0892149 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.432309485175 -1.156677722481 -0.129692794399 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 -4.540797770034 -1.064650156893 -0.179515348759 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 -1.855908144827 -2.094682646784 1.671586155921 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 -1.280965977922 1.509499621059 -0.316892857239 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 -2.017079977716 2.659781132277 1.292993193248 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 1.625624788670 1.382675216685 -0.247733066250 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 2.506961105438 -1.302079596568 -0.017706232273 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 2.296663488709 2.532253265006 1.390840040376 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 1.766017716771 -2.181912909630 1.752565696124 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 1.835242101026 -2.451293796150 -1.656320035948 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 70.3448074881 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) = 0.315384714458 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 1.0250 ********************************************************************** 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 -- -1.00465 -0.85702 -0.78406 -0.65053 -0.56751 Alpha occ. eigenvalues -- -0.52995 -0.50032 -0.47322 -0.44495 -0.34982 Alpha occ. eigenvalues -- -0.30005 Alpha virt. eigenvalues -- -0.05137 -0.01254 0.14791 0.15270 0.17167 Alpha virt. eigenvalues -- 0.18940 0.19266 0.20253 0.21226 0.22022 Alpha virt. eigenvalues -- 0.23085 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00465 -0.85702 -0.78406 -0.65053 -0.56751 1 1 C 1S 0.32496 0.47866 0.37050 -0.27063 -0.08491 2 1PX 0.08399 -0.05690 -0.05478 0.16550 -0.12218 3 1PY 0.10078 0.12281 -0.10793 0.21334 -0.10062 4 1PZ 0.04486 0.06017 0.07032 -0.10157 0.15604 5 2 H 1S 0.11232 0.25329 0.20268 -0.22918 0.03100 6 3 H 1S 0.17532 0.20127 0.24765 -0.21238 0.08038 7 4 C 1S 0.45402 0.35665 -0.30165 0.36942 -0.04666 8 1PX 0.09799 -0.18424 -0.18716 -0.11059 -0.20507 9 1PY -0.09765 -0.08885 -0.19801 0.10897 0.30598 10 1PZ 0.07083 0.06835 -0.05604 0.05526 0.28843 11 5 H 1S 0.19476 0.20536 -0.19324 0.27247 0.30739 12 6 C 1S 0.48556 -0.26454 -0.35735 -0.33089 -0.14136 13 1PX -0.10027 -0.16230 0.14130 -0.23529 0.16278 14 1PY -0.11559 0.14196 -0.22230 -0.09953 0.23017 15 1PZ 0.06527 -0.03856 -0.07067 -0.15992 0.32771 16 7 C 1S 0.40408 -0.46397 0.35757 0.18799 0.08258 17 1PX -0.12116 0.03620 -0.03770 -0.04925 0.07722 18 1PY 0.10048 -0.06371 -0.18520 -0.30185 -0.19950 19 1PZ 0.01179 -0.00085 0.00508 -0.06301 0.41537 20 8 H 1S 0.20106 -0.12208 -0.24402 -0.32338 0.23598 21 9 H 1S 0.20294 -0.19495 0.23783 0.13365 0.34296 22 10 H 1S 0.17423 -0.19206 0.23072 0.22898 -0.12313 6 7 8 9 10 O O O O O Eigenvalues -- -0.52995 -0.50032 -0.47322 -0.44495 -0.34982 1 1 C 1S 0.00594 -0.00693 -0.05648 0.07545 -0.09581 2 1PX 0.43082 0.16825 0.28418 0.36062 -0.20687 3 1PY -0.23042 0.34181 -0.10198 0.26958 0.19195 4 1PZ 0.26524 -0.14142 0.34497 -0.05294 0.12391 5 2 H 1S -0.31614 -0.11980 -0.26642 -0.23706 0.12615 6 3 H 1S 0.34683 -0.16596 0.26522 -0.01865 -0.13976 7 4 C 1S -0.03060 0.05508 -0.04637 -0.01806 -0.17580 8 1PX 0.35777 -0.17890 -0.22027 -0.24477 0.15604 9 1PY -0.10510 -0.34540 0.09491 -0.34192 -0.22905 10 1PZ -0.01836 -0.05913 0.30801 -0.02216 0.44404 11 5 H 1S -0.17754 -0.11359 0.25902 -0.11617 -0.02997 12 6 C 1S -0.03253 -0.06196 -0.04413 -0.04083 -0.09377 13 1PX -0.34704 0.09828 0.26720 0.25203 -0.27714 14 1PY 0.09941 -0.28693 -0.31579 0.32950 -0.22089 15 1PZ 0.00981 0.09508 -0.00277 0.23964 0.45127 16 7 C 1S -0.15437 -0.00434 0.00829 -0.03782 -0.10289 17 1PX -0.13875 -0.01374 0.01452 0.06782 -0.41089 18 1PY -0.17648 0.30558 0.36193 -0.26137 -0.03712 19 1PZ 0.22215 0.47287 -0.22749 -0.21771 -0.11374 20 8 H 1S -0.06442 -0.08815 -0.09581 0.35820 0.03425 21 9 H 1S 0.17280 0.19029 -0.24113 -0.09087 -0.08639 22 10 H 1S -0.09888 -0.39514 -0.01622 0.22718 0.11909 11 12 13 14 15 O V V V V Eigenvalues -- -0.30005 -0.05137 -0.01254 0.14791 0.15270 1 1 C 1S -0.14364 0.15662 0.13423 0.12649 0.15885 2 1PX -0.19044 0.14021 0.12659 0.17755 0.12404 3 1PY 0.39707 -0.26406 -0.09740 0.26777 0.26593 4 1PZ 0.49776 -0.37948 -0.32558 -0.02010 -0.06077 5 2 H 1S 0.05445 -0.02023 -0.00671 0.13539 -0.02869 6 3 H 1S 0.01464 -0.08357 -0.13841 -0.02824 0.02237 7 4 C 1S -0.03338 -0.01253 -0.22466 0.13226 -0.24961 8 1PX 0.18304 0.23941 0.06608 0.61094 -0.19289 9 1PY -0.22522 -0.10212 -0.18270 0.28022 0.29809 10 1PZ 0.24372 0.27386 0.52923 0.00762 0.09820 11 5 H 1S -0.09250 0.05560 0.18964 -0.05723 -0.14032 12 6 C 1S 0.08731 -0.12993 0.18511 -0.29593 -0.05286 13 1PX 0.00025 -0.18517 0.18276 0.48692 -0.40051 14 1PY 0.14027 -0.10922 0.19296 0.09256 0.45897 15 1PZ -0.28922 0.28536 -0.47481 0.11085 0.02883 16 7 C 1S 0.12157 0.16918 -0.11135 0.01385 0.22655 17 1PX 0.48873 0.62582 -0.22595 -0.11479 -0.04558 18 1PY -0.07537 0.02665 -0.06618 0.12102 0.46304 19 1PZ 0.01305 -0.02301 0.05621 0.02086 -0.01909 20 8 H 1S -0.08660 -0.02789 -0.09275 -0.10213 -0.13348 21 9 H 1S 0.02188 -0.14165 0.12886 -0.00502 0.01286 22 10 H 1S -0.05264 -0.04251 -0.02128 0.06495 0.07139 16 17 18 19 20 V V V V V Eigenvalues -- 0.17167 0.18940 0.19266 0.20253 0.21226 1 1 C 1S 0.20241 -0.12074 0.03252 0.12422 -0.10626 2 1PX 0.19884 -0.07548 0.09541 0.17751 -0.32888 3 1PY 0.41797 0.12785 0.03005 -0.09987 0.18996 4 1PZ -0.08816 -0.17894 0.13613 0.15966 -0.34532 5 2 H 1S 0.01718 -0.00438 0.08529 0.11221 -0.28076 6 3 H 1S 0.07065 0.25080 -0.13008 -0.30217 0.52707 7 4 C 1S -0.37378 -0.07933 -0.31827 0.13177 0.05325 8 1PX -0.00041 0.11215 0.18881 -0.05711 0.07081 9 1PY 0.40530 -0.06365 -0.22944 0.19195 0.01672 10 1PZ -0.05687 -0.06302 -0.34334 0.18743 0.12076 11 5 H 1S 0.09269 0.15572 0.60525 -0.31881 -0.09048 12 6 C 1S 0.28213 -0.19300 -0.21528 -0.27179 -0.17236 13 1PX -0.09373 -0.07629 -0.13855 -0.12201 -0.01661 14 1PY -0.36969 -0.06516 0.04615 -0.16871 -0.06555 15 1PZ 0.00090 -0.05970 -0.13892 -0.31329 -0.19887 16 7 C 1S -0.12945 -0.16686 0.16769 0.17248 0.13740 17 1PX 0.11358 0.08951 -0.06243 -0.08433 -0.08226 18 1PY -0.38384 0.18903 0.09944 -0.05353 -0.02156 19 1PZ 0.00268 -0.50141 0.16180 -0.09126 0.23576 20 8 H 1S 0.01871 0.24235 0.26013 0.52913 0.27232 21 9 H 1S -0.04644 0.59352 -0.22043 -0.05258 -0.32405 22 10 H 1S -0.10658 -0.18006 0.03323 -0.27073 0.05483 21 22 V V Eigenvalues -- 0.22022 0.23085 1 1 C 1S -0.05693 -0.48830 2 1PX 0.12057 0.38661 3 1PY -0.00243 0.01774 4 1PZ 0.01920 -0.14814 5 2 H 1S 0.15386 0.65271 6 3 H 1S -0.03618 0.30808 7 4 C 1S 0.00836 0.02370 8 1PX -0.04792 -0.09957 9 1PY 0.06280 -0.07199 10 1PZ 0.05998 0.04436 11 5 H 1S -0.08335 -0.03750 12 6 C 1S -0.05287 0.03286 13 1PX -0.07324 -0.02120 14 1PY -0.19497 0.05482 15 1PZ -0.14787 0.00212 16 7 C 1S -0.41923 0.10523 17 1PX 0.21160 -0.02909 18 1PY 0.23683 -0.05682 19 1PZ 0.30320 0.01397 20 8 H 1S 0.21670 -0.03626 21 9 H 1S 0.15099 -0.13381 22 10 H 1S 0.65854 -0.10373 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.18241 2 1PX 0.01014 1.11879 3 1PY -0.10142 -0.06772 1.08008 4 1PZ -0.04125 0.01923 0.05896 1.04104 5 2 H 1S 0.53685 -0.82365 0.01907 -0.08178 0.86338 6 3 H 1S 0.58764 0.32201 -0.45495 0.53883 -0.00162 7 4 C 1S 0.26562 0.24065 0.36871 -0.18707 -0.02040 8 1PX -0.24450 -0.11650 -0.15997 0.25399 0.00017 9 1PY -0.35637 -0.24220 -0.67204 -0.11132 0.00026 10 1PZ -0.20160 -0.19511 0.26598 0.66000 0.03110 11 5 H 1S -0.03470 -0.03454 -0.01047 0.08503 0.00252 12 6 C 1S -0.00719 -0.02203 -0.00975 0.02240 0.03725 13 1PX 0.03927 0.05075 -0.02142 -0.03273 -0.06542 14 1PY 0.00342 -0.01517 -0.00253 0.03352 -0.00680 15 1PZ 0.01593 0.02524 0.01856 -0.09903 0.00133 16 7 C 1S -0.05599 -0.03721 0.05703 0.04288 0.01907 17 1PX -0.11301 -0.13866 0.27459 0.34012 0.00388 18 1PY 0.00645 0.00529 -0.04267 -0.01254 -0.00692 19 1PZ -0.01884 -0.01454 0.00720 -0.02090 0.00231 20 8 H 1S 0.05159 0.04724 0.00421 -0.08263 -0.01046 21 9 H 1S 0.01413 0.02839 -0.03545 -0.01045 0.00055 22 10 H 1S 0.03002 0.03898 -0.03423 -0.05880 0.00522 6 7 8 9 10 6 3 H 1S 0.84483 7 4 C 1S -0.02633 1.20287 8 1PX 0.04309 -0.07151 0.91830 9 1PY -0.00291 0.08687 -0.04186 1.04318 10 1PZ 0.10161 -0.04476 -0.00987 -0.01011 0.90969 11 5 H 1S 0.05088 0.60778 -0.33836 0.54929 0.39772 12 6 C 1S 0.00949 0.26438 0.49860 0.00788 -0.10301 13 1PX 0.03206 -0.38548 -0.63843 0.05107 -0.07578 14 1PY 0.03603 0.08339 0.06989 0.13459 -0.15693 15 1PZ -0.07679 -0.21223 -0.15373 -0.12081 0.41912 16 7 C 1S -0.00206 -0.01093 -0.04079 0.00868 0.00300 17 1PX 0.02940 0.00997 -0.12702 0.03179 -0.08290 18 1PY 0.00006 -0.00844 -0.04520 0.00156 0.01302 19 1PZ 0.01663 0.02829 0.01013 0.01486 -0.05559 20 8 H 1S -0.01593 -0.03433 -0.01824 -0.01239 0.06563 21 9 H 1S 0.06582 0.03342 0.03967 0.01814 -0.05137 22 10 H 1S -0.00835 -0.01985 0.00286 -0.01224 0.03724 11 12 13 14 15 11 5 H 1S 0.84128 12 6 C 1S -0.04690 1.17569 13 1PX 0.00886 0.01545 0.96006 14 1PY -0.03651 0.06828 0.03048 1.02958 15 1PZ 0.09548 -0.01940 0.04232 0.01462 0.99516 16 7 C 1S 0.03441 0.28805 0.25779 -0.36233 -0.15322 17 1PX -0.01875 0.06719 0.41375 0.43486 -0.57337 18 1PY 0.05504 0.47662 0.29005 -0.60675 -0.05253 19 1PZ -0.02586 -0.07905 -0.06527 0.02546 0.17427 20 8 H 1S 0.01536 0.55431 0.29706 0.49526 0.56344 21 9 H 1S -0.01652 -0.04126 -0.07075 -0.01487 0.09668 22 10 H 1S 0.01518 -0.00405 -0.02446 0.00003 0.02083 16 17 18 19 20 16 7 C 1S 1.19857 17 1PX 0.07722 0.91547 18 1PY -0.07164 -0.04361 1.02050 19 1PZ 0.02545 0.06251 0.03910 1.12376 20 8 H 1S -0.01747 -0.01756 -0.02981 0.00483 0.86643 21 9 H 1S 0.59286 -0.02155 -0.30861 0.70184 0.00414 22 10 H 1S 0.52898 -0.19576 -0.45307 -0.66200 0.06370 21 22 21 9 H 1S 0.82331 22 10 H 1S -0.00881 0.84562 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.18241 2 1PX 0.00000 1.11879 3 1PY 0.00000 0.00000 1.08008 4 1PZ 0.00000 0.00000 0.00000 1.04104 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86338 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 0.84483 7 4 C 1S 0.00000 1.20287 8 1PX 0.00000 0.00000 0.91830 9 1PY 0.00000 0.00000 0.00000 1.04318 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.90969 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 0.84128 12 6 C 1S 0.00000 1.17569 13 1PX 0.00000 0.00000 0.96006 14 1PY 0.00000 0.00000 0.00000 1.02958 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99516 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 1.19857 17 1PX 0.00000 0.91547 18 1PY 0.00000 0.00000 1.02050 19 1PZ 0.00000 0.00000 0.00000 1.12376 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86643 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 0.82331 22 10 H 1S 0.00000 0.84562 Gross orbital populations: 1 1 1 C 1S 1.18241 2 1PX 1.11879 3 1PY 1.08008 4 1PZ 1.04104 5 2 H 1S 0.86338 6 3 H 1S 0.84483 7 4 C 1S 1.20287 8 1PX 0.91830 9 1PY 1.04318 10 1PZ 0.90969 11 5 H 1S 0.84128 12 6 C 1S 1.17569 13 1PX 0.96006 14 1PY 1.02958 15 1PZ 0.99516 16 7 C 1S 1.19857 17 1PX 0.91547 18 1PY 1.02050 19 1PZ 1.12376 20 8 H 1S 0.86643 21 9 H 1S 0.82331 22 10 H 1S 0.84562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422320 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863378 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074040 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.841283 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160489 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 4.258299 0.000000 0.000000 0.000000 8 H 0.000000 0.866435 0.000000 0.000000 9 H 0.000000 0.000000 0.823307 0.000000 10 H 0.000000 0.000000 0.000000 0.845616 Mulliken charges: 1 1 C -0.422320 2 H 0.136622 3 H 0.155167 4 C -0.074040 5 H 0.158717 6 C -0.160489 7 C -0.258299 8 H 0.133565 9 H 0.176693 10 H 0.154384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130531 4 C 0.084677 6 C -0.026924 7 C 0.072778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4065 Y= 0.1120 Z= 2.3457 Tot= 2.3833 N-N= 7.034480748811D+01 E-N=-1.145095976280D+02 KE=-1.262509143909D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.004648 -0.987792 2 O -0.857022 -0.852366 3 O -0.784064 -0.780467 4 O -0.650530 -0.650420 5 O -0.567510 -0.539330 6 O -0.529950 -0.509932 7 O -0.500323 -0.469660 8 O -0.473220 -0.450185 9 O -0.444948 -0.420080 10 O -0.349818 -0.343485 11 O -0.300045 -0.308830 12 V -0.051372 -0.298891 13 V -0.012537 -0.290175 14 V 0.147908 -0.160309 15 V 0.152697 -0.161240 16 V 0.171675 -0.162601 17 V 0.189404 -0.213966 18 V 0.192665 -0.213430 19 V 0.202526 -0.217288 20 V 0.212261 -0.202706 21 V 0.220221 -0.211863 22 V 0.230852 -0.217229 Total kinetic energy from orbitals=-1.262509143909D+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 -0.047946870 -0.014706677 0.116238468 2 1 0.019546169 -0.014260837 -0.007931122 3 1 0.038821215 0.006633426 -0.009840527 4 6 0.002035381 -0.064736106 -0.111571446 5 1 0.032949628 0.025442966 0.020755383 6 6 -0.079081446 0.015278794 -0.094977103 7 6 -0.010034364 0.108619551 0.069289832 8 1 0.024540121 0.002734667 0.009272053 9 1 0.019101406 -0.044112268 0.005911536 10 1 0.000068760 -0.020893515 0.002852925 ------------------------------------------------------------------- Cartesian Forces: Max 0.116238468 RMS 0.049269233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100773834 RMS 0.035317795 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00763 0.03352 0.03568 Eigenvalues --- 0.04831 0.05207 0.11886 0.11955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23453 0.23454 Eigenvalues --- 0.28519 0.28519 0.31852 0.31852 0.31855 Eigenvalues --- 0.31855 0.31856 0.31856 0.32351 RFO step: Lambda=-1.38404352D-01 EMin= 2.36824151D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.11317534 RMS(Int)= 0.01351948 Iteration 2 RMS(Cart)= 0.01229382 RMS(Int)= 0.00341452 Iteration 3 RMS(Cart)= 0.00004977 RMS(Int)= 0.00341419 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00341419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.02027 0.00000 -0.02666 -0.02666 2.08443 R2 2.11109 -0.02406 0.00000 -0.03164 -0.03164 2.07945 R3 2.91018 -0.10077 0.00000 -0.14299 -0.14299 2.76719 R4 2.11110 -0.01827 0.00000 -0.02403 -0.02403 2.08707 R5 2.91018 -0.07369 0.00000 -0.10456 -0.10456 2.80562 R6 2.83506 -0.08627 0.00000 -0.11225 -0.11225 2.72281 R7 2.11110 -0.01288 0.00000 -0.01694 -0.01694 2.09416 R8 2.11115 -0.01981 0.00000 -0.02606 -0.02606 2.08510 R9 2.11115 -0.01348 0.00000 -0.01773 -0.01773 2.09342 A1 1.88831 0.00290 0.00000 0.02999 0.02396 1.91227 A2 1.93230 0.01821 0.00000 0.04929 0.04539 1.97769 A3 1.93257 0.03552 0.00000 0.08415 0.08033 2.01290 A4 1.88829 0.01518 0.00000 0.05401 0.05119 1.93948 A5 1.93230 0.01226 0.00000 0.03057 0.02835 1.96066 A6 1.93251 0.00994 0.00000 0.04142 0.03832 1.97084 A7 1.93230 0.03995 0.00000 0.07677 0.07271 2.00501 A8 1.88829 0.01038 0.00000 0.05073 0.04563 1.93392 A9 1.93251 0.00367 0.00000 0.03540 0.02971 1.96222 A10 1.93220 0.04369 0.00000 0.10297 0.09709 2.02929 A11 1.93222 0.02248 0.00000 0.06024 0.05421 1.98643 A12 1.88842 0.00423 0.00000 0.03716 0.02820 1.91663 D1 1.02085 -0.00291 0.00000 -0.02199 -0.02069 1.00016 D2 3.14142 0.02671 0.00000 0.08284 0.08576 -3.05601 D3 -1.07352 -0.04175 0.00000 -0.14701 -0.14994 -1.22346 D4 1.04705 -0.01213 0.00000 -0.04219 -0.04349 1.00356 D5 0.00000 0.00419 0.00000 0.01745 0.01838 0.01838 D6 -2.12057 -0.03168 0.00000 -0.10633 -0.10835 -2.22892 D7 2.09430 0.03777 0.00000 0.13233 0.13435 2.22865 D8 -0.02627 0.00190 0.00000 0.00854 0.00761 -0.01865 D9 -1.04715 -0.05819 0.00000 -0.19915 -0.20304 -1.25020 D10 1.04706 -0.00958 0.00000 -0.04573 -0.04356 1.00349 D11 1.04715 -0.01661 0.00000 -0.06205 -0.06421 0.98293 D12 3.14136 0.03201 0.00000 0.09137 0.09526 -3.04656 Item Value Threshold Converged? Maximum Force 0.100774 0.000450 NO RMS Force 0.035318 0.000300 NO Maximum Displacement 0.458102 0.001800 NO RMS Displacement 0.109176 0.001200 NO Predicted change in Energy=-7.244296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524438 2.064123 -1.314660 2 1 0 -0.838708 3.121434 -1.312938 3 1 0 -1.189518 1.483078 -1.971109 4 6 0 -0.333515 1.514102 0.028952 5 1 0 -1.253881 1.608375 0.632110 6 6 0 0.200166 0.128951 0.001052 7 6 0 0.449288 -0.398239 -1.316541 8 1 0 -0.427374 -0.547107 0.615228 9 1 0 -0.440782 -0.646041 -1.919721 10 1 0 1.151828 0.212400 -1.917170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103030 0.000000 3 H 1.100395 1.800130 0.000000 4 C 1.464332 2.153928 2.175764 0.000000 5 H 2.128310 2.498985 2.607027 1.104428 0.000000 6 C 2.449702 3.429401 2.766641 1.484668 2.168222 7 C 2.647899 3.747939 2.579438 2.465802 3.274832 8 H 3.248448 4.164759 3.375153 2.145020 2.308572 9 H 2.778145 3.836718 2.257520 2.911194 3.500766 10 H 2.569390 3.576285 2.664477 2.772735 3.772932 6 7 8 9 10 6 C 0.000000 7 C 1.440847 0.000000 8 H 1.108184 2.126600 0.000000 9 H 2.168132 1.103385 2.536914 0.000000 10 H 2.142942 1.107789 3.079573 1.809236 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 -1.277204 -0.616060 -0.043870 2 1 0 -2.375378 -0.633117 -0.145845 3 1 0 -0.981171 -1.186392 0.849415 4 6 0 -0.706496 0.728587 -0.146254 5 1 0 -1.142368 1.404657 0.610520 6 6 0 0.777923 0.714826 -0.122830 7 6 0 1.370576 -0.595202 -0.029947 8 1 0 1.165892 1.409997 0.648072 9 1 0 1.273052 -1.107504 0.942418 10 1 0 1.071183 -1.280550 -0.847174 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0700242 7.1163885 5.1841839 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 70.8998215224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 0.003698 -0.005294 -0.023647 Ang= 2.81 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) = 0.241121725370 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0188 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 -0.042092080 -0.005535837 0.084867062 2 1 0.010859326 -0.008087203 -0.006186651 3 1 0.036381271 0.002625064 -0.012244323 4 6 0.000696702 -0.036994523 -0.084185127 5 1 0.028581541 0.025088841 0.022666621 6 6 -0.059087758 -0.014144966 -0.065276526 7 6 -0.013002954 0.085726147 0.037304895 8 1 0.016171405 0.001523585 0.008815818 9 1 0.021280853 -0.036637354 0.011319445 10 1 0.000211693 -0.013563754 0.002918786 ------------------------------------------------------------------- Cartesian Forces: Max 0.085726147 RMS 0.036716360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065761329 RMS 0.026074354 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= -7.43D-02 DEPred=-7.24D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3470D+00 Trust test= 1.03D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.556 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.91674. Iteration 1 RMS(Cart)= 0.15358639 RMS(Int)= 0.04644603 Iteration 2 RMS(Cart)= 0.04323977 RMS(Int)= 0.01767426 Iteration 3 RMS(Cart)= 0.00307671 RMS(Int)= 0.01751465 Iteration 4 RMS(Cart)= 0.00007342 RMS(Int)= 0.01751455 Iteration 5 RMS(Cart)= 0.00000286 RMS(Int)= 0.01751455 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01751455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08443 -0.01086 -0.05110 0.00000 -0.05110 2.03333 R2 2.07945 -0.01607 -0.06065 0.00000 -0.06065 2.01879 R3 2.76719 -0.06576 -0.27408 0.00000 -0.27408 2.49311 R4 2.08707 -0.00930 -0.04607 0.00000 -0.04607 2.04100 R5 2.80562 -0.03365 -0.20042 0.00000 -0.20042 2.60520 R6 2.72281 -0.05866 -0.21516 0.00000 -0.21516 2.50764 R7 2.09416 -0.00520 -0.03246 0.00000 -0.03246 2.06170 R8 2.08510 -0.01513 -0.04995 0.00000 -0.04995 2.03515 R9 2.09342 -0.00892 -0.03399 0.00000 -0.03399 2.05943 A1 1.91227 -0.00131 0.04592 0.00000 0.01611 1.92838 A2 1.97769 0.01168 0.08700 0.00000 0.06205 2.03974 A3 2.01290 0.03219 0.15398 0.00000 0.12970 2.14261 A4 1.93948 0.01170 0.09812 0.00000 0.08313 2.02261 A5 1.96066 0.01569 0.05435 0.00000 0.04069 2.00135 A6 1.97084 0.00412 0.07346 0.00000 0.05696 2.02780 A7 2.00501 0.03390 0.13936 0.00000 0.11558 2.12059 A8 1.93392 0.00549 0.08747 0.00000 0.06160 1.99552 A9 1.96222 -0.00132 0.05694 0.00000 0.02858 1.99080 A10 2.02929 0.03124 0.18609 0.00000 0.14938 2.17868 A11 1.98643 0.01360 0.10391 0.00000 0.06631 2.05274 A12 1.91663 0.00003 0.05406 0.00000 0.01150 1.92813 D1 1.00016 -0.00553 -0.03966 0.00000 -0.03593 0.96423 D2 -3.05601 0.02219 0.16438 0.00000 0.17521 -2.88080 D3 -1.22346 -0.04359 -0.28740 0.00000 -0.29822 -1.52167 D4 1.00356 -0.01587 -0.08335 0.00000 -0.08708 0.91648 D5 0.01838 0.00224 0.03524 0.00000 0.03913 0.05751 D6 -2.22892 -0.02999 -0.20768 0.00000 -0.21504 -2.44396 D7 2.22865 0.03468 0.25751 0.00000 0.26487 2.49351 D8 -0.01865 0.00245 0.01459 0.00000 0.01070 -0.00796 D9 -1.25020 -0.05412 -0.38918 0.00000 -0.39992 -1.65012 D10 1.00349 -0.01023 -0.08350 0.00000 -0.07657 0.92692 D11 0.98293 -0.01756 -0.12308 0.00000 -0.13001 0.85292 D12 -3.04656 0.02633 0.18260 0.00000 0.19335 -2.85322 Item Value Threshold Converged? Maximum Force 0.065761 0.000450 NO RMS Force 0.026074 0.000300 NO Maximum Displacement 0.627548 0.001800 NO RMS Displacement 0.175465 0.001200 NO Predicted change in Energy=-8.922489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606329 2.071339 -1.222008 2 1 0 -0.752324 3.137325 -1.211226 3 1 0 -1.167722 1.625033 -2.013786 4 6 0 -0.424991 1.482535 -0.055404 5 1 0 -1.193869 1.653391 0.683613 6 6 0 0.072767 0.199079 -0.129857 7 6 0 0.400212 -0.351275 -1.292091 8 1 0 -0.371466 -0.497445 0.582749 9 1 0 -0.248548 -0.978125 -1.880309 10 1 0 1.085337 0.199219 -1.936477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 H 1.068300 1.761728 0.000000 4 C 1.319295 2.044848 2.099337 0.000000 5 H 2.037468 2.446924 2.697675 1.080052 0.000000 6 C 2.271414 3.237812 2.668585 1.378610 2.093114 7 C 2.624328 3.674943 2.623939 2.360766 3.234685 8 H 3.148168 4.071235 3.446873 2.080967 2.304912 9 H 3.140160 4.199809 2.763898 3.068593 3.793707 10 H 2.622411 3.540545 2.667433 2.732477 3.764874 6 7 8 9 10 6 C 0.000000 7 C 1.326988 0.000000 8 H 1.091007 2.032702 0.000000 9 H 2.133808 1.076955 2.512533 0.000000 10 H 2.071032 1.089804 2.992343 1.780041 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 -1.245402 -0.584355 0.004045 2 1 0 -2.287607 -0.682352 -0.244876 3 1 0 -0.983517 -1.259332 0.789594 4 6 0 -0.715733 0.618565 -0.109857 5 1 0 -1.211003 1.405801 0.439213 6 6 0 0.662607 0.643715 -0.099245 7 6 0 1.376098 -0.473930 -0.047313 8 1 0 1.092797 1.472745 0.464619 9 1 0 1.758434 -0.918159 0.856187 10 1 0 1.165475 -1.242668 -0.790519 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2488124 7.3385276 5.5436232 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 72.6240506956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.010766 -0.008088 -0.026205 Ang= 3.38 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) = 0.171900573273 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0131 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 -0.041365683 0.057178208 -0.035893301 2 1 -0.003692841 0.010275889 -0.005423149 3 1 0.026976906 -0.006237405 -0.023412882 4 6 -0.006110731 0.007803311 0.036832346 5 1 0.018399458 0.025363577 0.032225487 6 6 -0.027549945 -0.076457092 0.031799284 7 6 0.014945023 0.018065063 -0.056678668 8 1 0.000323393 -0.006771957 0.014659456 9 1 0.016317514 -0.028241601 0.011733444 10 1 0.001756907 -0.000977993 -0.005842017 ------------------------------------------------------------------- Cartesian Forces: Max 0.076457092 RMS 0.028334936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090194404 RMS 0.029049123 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00754 0.01460 0.01552 Eigenvalues --- 0.01680 0.01976 0.13650 0.14427 0.15327 Eigenvalues --- 0.16000 0.16003 0.16012 0.21615 0.22613 Eigenvalues --- 0.28503 0.30839 0.31739 0.31852 0.31854 Eigenvalues --- 0.31855 0.31856 0.31923 0.54634 RFO step: Lambda=-9.87612883D-02 EMin= 2.32766792D-03 Quartic linear search produced a step of 0.02557. Iteration 1 RMS(Cart)= 0.20475132 RMS(Int)= 0.04569678 Iteration 2 RMS(Cart)= 0.04719114 RMS(Int)= 0.00835557 Iteration 3 RMS(Cart)= 0.00310522 RMS(Int)= 0.00794904 Iteration 4 RMS(Cart)= 0.00001161 RMS(Int)= 0.00794903 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00794903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.01063 -0.00131 0.01879 0.01748 2.05081 R2 2.01879 0.00578 -0.00155 0.00809 0.00654 2.02533 R3 2.49311 0.08704 -0.00701 0.14728 0.14028 2.63338 R4 2.04100 0.01296 -0.00118 0.02289 0.02171 2.06271 R5 2.60520 0.09019 -0.00512 0.16999 0.16486 2.77006 R6 2.50764 0.05726 -0.00550 0.08600 0.08050 2.58814 R7 2.06170 0.01377 -0.00083 0.02496 0.02413 2.08583 R8 2.03515 0.00020 -0.00128 -0.00260 -0.00388 2.03127 R9 2.05943 0.00406 -0.00087 0.00594 0.00507 2.06451 A1 1.92838 -0.00706 0.00041 0.01055 -0.00462 1.92377 A2 2.03974 0.00569 0.00159 0.04769 0.03443 2.07417 A3 2.14261 0.02086 0.00332 0.10458 0.09322 2.23583 A4 2.02261 0.00238 0.00213 0.05627 0.04740 2.07001 A5 2.00135 0.02649 0.00104 0.09026 0.08022 2.08157 A6 2.02780 -0.00785 0.00146 0.01821 0.00719 2.03499 A7 2.12059 0.02562 0.00296 0.09045 0.08229 2.20287 A8 1.99552 -0.00275 0.00157 0.03167 0.02174 2.01726 A9 1.99080 -0.00550 0.00073 0.02050 0.00939 2.00019 A10 2.17868 0.01062 0.00382 0.06705 0.05748 2.23615 A11 2.05274 0.00676 0.00170 0.04744 0.03567 2.08841 A12 1.92813 -0.00306 0.00029 0.01684 0.00330 1.93143 D1 0.96423 -0.01188 -0.00092 -0.10662 -0.10808 0.85615 D2 -2.88080 0.01208 0.00448 0.11302 0.12215 -2.75866 D3 -1.52167 -0.04195 -0.00762 -0.38435 -0.39662 -1.91830 D4 0.91648 -0.01800 -0.00223 -0.16471 -0.16640 0.75008 D5 0.05751 0.00038 0.00100 0.01890 0.02144 0.07895 D6 -2.44396 -0.02479 -0.00550 -0.21608 -0.22276 -2.66672 D7 2.49351 0.02872 0.00677 0.25513 0.26309 2.75660 D8 -0.00796 0.00355 0.00027 0.02015 0.01888 0.01093 D9 -1.65012 -0.04207 -0.01023 -0.39180 -0.40389 -2.05401 D10 0.92692 -0.01302 -0.00196 -0.11118 -0.11227 0.81465 D11 0.85292 -0.01608 -0.00332 -0.15375 -0.15794 0.69499 D12 -2.85322 0.01296 0.00494 0.12687 0.13368 -2.71954 Item Value Threshold Converged? Maximum Force 0.090194 0.000450 NO RMS Force 0.029049 0.000300 NO Maximum Displacement 0.712367 0.001800 NO RMS Displacement 0.238191 0.001200 NO Predicted change in Energy=-8.143207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739504 2.251636 -1.221318 2 1 0 -0.779189 3.333175 -1.141008 3 1 0 -1.162014 1.933593 -2.153521 4 6 0 -0.541029 1.498595 -0.065701 5 1 0 -1.159539 1.710073 0.808474 6 6 0 -0.009876 0.137148 -0.179985 7 6 0 0.408311 -0.474233 -1.331981 8 1 0 -0.296298 -0.555729 0.630077 9 1 0 0.006775 -1.355094 -1.799177 10 1 0 1.065431 0.061912 -2.020657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085243 0.000000 3 H 1.071759 1.769341 0.000000 4 C 1.393525 2.139788 2.221224 0.000000 5 H 2.142377 2.565075 2.970418 1.091541 0.000000 6 C 2.467344 3.424908 2.906799 1.465852 2.184689 7 C 2.959744 3.992867 2.989728 2.529182 3.436698 8 H 3.391960 4.300407 3.833354 2.182715 2.431227 9 H 3.728183 4.799041 3.508146 3.383573 4.189914 10 H 2.948156 3.857145 2.912448 2.909746 3.958650 6 7 8 9 10 6 C 0.000000 7 C 1.369585 0.000000 8 H 1.103774 2.086333 0.000000 9 H 2.202009 1.074904 2.575288 0.000000 10 H 2.133077 1.092489 3.043382 1.782614 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 -1.443138 -0.574279 0.032598 2 1 0 -2.466246 -0.624103 -0.325901 3 1 0 -1.240261 -1.396515 0.689435 4 6 0 -0.750215 0.629750 -0.077338 5 1 0 -1.233170 1.544352 0.271543 6 6 0 0.715539 0.616522 -0.066878 7 6 0 1.514572 -0.495584 -0.043841 8 1 0 1.197800 1.536657 0.306072 9 1 0 2.215567 -0.793434 0.714650 10 1 0 1.305758 -1.325413 -0.723041 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2533539 5.9685995 4.6576032 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 70.3078447266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006776 -0.001715 0.005964 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114349016488 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0088 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 -0.011442289 -0.006370823 0.049541831 2 1 -0.007416191 -0.000869598 0.002561608 3 1 0.025523003 -0.009101711 -0.006560911 4 6 -0.000710219 -0.002314909 -0.054966719 5 1 0.023824084 0.013353109 0.009614726 6 6 -0.028647710 -0.028786167 -0.020605246 7 6 -0.003958352 0.039869861 0.004470192 8 1 -0.002670599 0.004721250 0.000785679 9 1 0.013664913 -0.012509368 0.017083595 10 1 -0.008166640 0.002008355 -0.001924754 ------------------------------------------------------------------- Cartesian Forces: Max 0.054966719 RMS 0.019807218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047547571 RMS 0.013480354 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.76D-02 DEPred=-8.14D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 8.4853D-01 2.3908D+00 Trust test= 7.07D-01 RLast= 7.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00647 0.00741 0.00773 Eigenvalues --- 0.00894 0.02368 0.14819 0.15442 0.15772 Eigenvalues --- 0.15980 0.16003 0.16022 0.21280 0.22234 Eigenvalues --- 0.27668 0.30830 0.31737 0.31789 0.31853 Eigenvalues --- 0.31855 0.31856 0.31870 0.66027 RFO step: Lambda=-6.83356587D-02 EMin= 2.35215429D-03 Quartic linear search produced a step of 0.40573. Iteration 1 RMS(Cart)= 0.10073267 RMS(Int)= 0.08736466 Iteration 2 RMS(Cart)= 0.07098406 RMS(Int)= 0.01830304 Iteration 3 RMS(Cart)= 0.01456651 RMS(Int)= 0.00904313 Iteration 4 RMS(Cart)= 0.00028677 RMS(Int)= 0.00903734 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00903734 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00903734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05081 -0.00041 0.00709 -0.00875 -0.00166 2.04916 R2 2.02533 -0.00165 0.00265 -0.00774 -0.00509 2.02024 R3 2.63338 -0.04755 0.05691 -0.17201 -0.11510 2.51828 R4 2.06271 -0.00321 0.00881 -0.01704 -0.00823 2.05448 R5 2.77006 -0.01570 0.06689 -0.09656 -0.02967 2.74039 R6 2.58814 -0.02915 0.03266 -0.09930 -0.06664 2.52150 R7 2.08583 -0.00169 0.00979 -0.01353 -0.00374 2.08209 R8 2.03127 -0.00228 -0.00157 -0.00521 -0.00678 2.02450 R9 2.06451 -0.00271 0.00206 -0.00939 -0.00734 2.05717 A1 1.92377 0.00421 -0.00187 0.04509 0.02536 1.94913 A2 2.07417 0.00087 0.01397 0.01847 0.01460 2.08877 A3 2.23583 -0.00142 0.03782 -0.01156 0.00844 2.24426 A4 2.07001 0.00549 0.01923 0.04511 0.04964 2.11965 A5 2.08157 0.00098 0.03255 0.00103 0.01853 2.10010 A6 2.03499 -0.00155 0.00292 0.02291 0.01017 2.04517 A7 2.20287 -0.00268 0.03339 -0.01778 0.00233 2.20521 A8 2.01726 0.00055 0.00882 0.01865 0.01405 2.03131 A9 2.00019 0.00581 0.00381 0.04832 0.03887 2.03906 A10 2.23615 -0.00449 0.02332 -0.02404 -0.01338 2.22277 A11 2.08841 0.00280 0.01447 0.01744 0.01925 2.10766 A12 1.93143 0.00392 0.00134 0.03247 0.02115 1.95258 D1 0.85615 -0.01294 -0.04385 -0.22718 -0.27332 0.58283 D2 -2.75866 -0.00206 0.04956 -0.06262 -0.01008 -2.76874 D3 -1.91830 -0.02696 -0.16092 -0.42366 -0.58756 -2.50586 D4 0.75008 -0.01608 -0.06751 -0.25911 -0.32433 0.42575 D5 0.07895 0.00026 0.00870 0.00167 0.01151 0.09046 D6 -2.66672 -0.01225 -0.09038 -0.15842 -0.24720 -2.91392 D7 2.75660 0.01278 0.10674 0.16906 0.27420 3.03080 D8 0.01093 0.00027 0.00766 0.00897 0.01549 0.02642 D9 -2.05401 -0.02510 -0.16387 -0.34019 -0.50512 -2.55913 D10 0.81465 -0.01342 -0.04555 -0.20723 -0.25364 0.56100 D11 0.69499 -0.01370 -0.06408 -0.18706 -0.25027 0.44472 D12 -2.71954 -0.00202 0.05424 -0.05409 0.00121 -2.71833 Item Value Threshold Converged? Maximum Force 0.047548 0.000450 NO RMS Force 0.013480 0.000300 NO Maximum Displacement 0.494068 0.001800 NO RMS Displacement 0.179319 0.001200 NO Predicted change in Energy=-5.278597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770384 2.249292 -1.184206 2 1 0 -0.801649 3.326697 -1.065579 3 1 0 -0.900564 1.960503 -2.205263 4 6 0 -0.637486 1.470885 -0.110759 5 1 0 -1.070410 1.747317 0.847433 6 6 0 -0.138463 0.116034 -0.246000 7 6 0 0.316253 -0.451287 -1.364835 8 1 0 -0.260732 -0.540557 0.630293 9 1 0 0.230702 -1.479430 -1.653494 10 1 0 0.825801 0.141623 -2.122385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084366 0.000000 3 H 1.069067 1.781895 0.000000 4 C 1.332617 2.093482 2.166999 0.000000 5 H 2.114132 2.495253 3.064842 1.087185 0.000000 6 C 2.414611 3.379332 2.796709 1.450150 2.173754 7 C 2.916597 3.951256 2.829081 2.485371 3.413331 8 H 3.366810 4.257255 3.834719 2.176466 2.436616 9 H 3.889186 4.950782 3.662970 3.440660 4.284790 10 H 2.805398 3.729628 2.509090 2.820423 3.872169 6 7 8 9 10 6 C 0.000000 7 C 1.334321 0.000000 8 H 1.101794 2.078801 0.000000 9 H 2.159358 1.071317 2.517672 0.000000 10 H 2.109807 1.088607 3.036966 1.789361 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 -1.430830 -0.543901 0.050493 2 1 0 -2.457284 -0.585271 -0.296680 3 1 0 -1.118801 -1.475351 0.472325 4 6 0 -0.750639 0.598793 -0.035874 5 1 0 -1.242336 1.561620 0.078881 6 6 0 0.699456 0.590255 -0.026470 7 6 0 1.484035 -0.489002 -0.033699 8 1 0 1.193881 1.563481 0.122941 9 1 0 2.438392 -0.602045 0.439737 10 1 0 1.174019 -1.399302 -0.543906 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7608928 6.1451749 4.7657872 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 70.9993703548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.007106 -0.005752 -0.002790 Ang= 1.10 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) = 0.711644032226E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0054 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 -0.005295701 0.023316681 -0.000022602 2 1 -0.010828646 0.001769718 -0.001054542 3 1 0.013389664 -0.005317377 -0.003893078 4 6 0.002513119 -0.008126959 -0.002802629 5 1 0.013746990 0.006388673 0.006615810 6 6 -0.015791370 -0.025885319 0.011755382 7 6 0.009594643 0.011388391 -0.014407384 8 1 -0.007121447 0.002074141 0.000027281 9 1 0.009013323 -0.005571509 0.009048755 10 1 -0.009220575 -0.000036438 -0.005266992 ------------------------------------------------------------------- Cartesian Forces: Max 0.025885319 RMS 0.010195725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015823788 RMS 0.007333068 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.32D-02 DEPred=-5.28D-02 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.1023D+00 Trust test= 8.18D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00260 0.00320 0.00418 0.00658 Eigenvalues --- 0.00806 0.03126 0.15220 0.15908 0.15911 Eigenvalues --- 0.15974 0.16005 0.16486 0.20937 0.22073 Eigenvalues --- 0.26805 0.30829 0.31717 0.31787 0.31853 Eigenvalues --- 0.31856 0.31866 0.31879 0.73699 RFO step: Lambda=-2.48808824D-02 EMin= 2.36258903D-03 Quartic linear search produced a step of 0.57764. Iteration 1 RMS(Cart)= 0.11431329 RMS(Int)= 0.09755884 Iteration 2 RMS(Cart)= 0.10041345 RMS(Int)= 0.01416318 Iteration 3 RMS(Cart)= 0.01267536 RMS(Int)= 0.00421190 Iteration 4 RMS(Cart)= 0.00022812 RMS(Int)= 0.00420695 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00420695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 0.00196 -0.00096 0.00478 0.00382 2.05298 R2 2.02024 0.00352 -0.00294 0.01165 0.00871 2.02896 R3 2.51828 0.01582 -0.06649 0.08931 0.02282 2.54110 R4 2.05448 0.00198 -0.00475 0.00798 0.00323 2.05771 R5 2.74039 0.01208 -0.01714 0.04265 0.02551 2.76590 R6 2.52150 0.00965 -0.03849 0.04625 0.00776 2.52926 R7 2.08209 -0.00042 -0.00216 -0.00264 -0.00480 2.07729 R8 2.02450 0.00219 -0.00392 0.00807 0.00416 2.02865 R9 2.05717 -0.00067 -0.00424 -0.00165 -0.00589 2.05128 A1 1.94913 0.00147 0.01465 0.00232 0.00961 1.95874 A2 2.08877 0.00617 0.00844 0.04007 0.04119 2.12996 A3 2.24426 -0.00759 0.00487 -0.05148 -0.05392 2.19034 A4 2.11965 -0.00284 0.02868 -0.02499 -0.00367 2.11599 A5 2.10010 0.01016 0.01070 0.04798 0.05119 2.15128 A6 2.04517 -0.00643 0.00588 -0.03253 -0.03431 2.01086 A7 2.20521 -0.00187 0.00135 -0.00375 -0.00986 2.19535 A8 2.03131 -0.00266 0.00811 -0.01995 -0.01930 2.01200 A9 2.03906 0.00503 0.02245 0.02176 0.03676 2.07582 A10 2.22277 -0.00720 -0.00773 -0.03688 -0.04906 2.17371 A11 2.10766 0.00556 0.01112 0.03210 0.03878 2.14644 A12 1.95258 0.00165 0.01222 0.00234 0.01010 1.96268 D1 0.58283 -0.01162 -0.15788 -0.33257 -0.49153 0.09130 D2 -2.76874 -0.00732 -0.00582 -0.39048 -0.39464 3.11980 D3 -2.50586 -0.01301 -0.33940 -0.09798 -0.43904 -2.94490 D4 0.42575 -0.00871 -0.18735 -0.15589 -0.34215 0.08360 D5 0.09046 0.00067 0.00665 0.02607 0.03243 0.12289 D6 -2.91392 -0.00423 -0.14279 0.04197 -0.09833 -3.01226 D7 3.03080 0.00511 0.15839 -0.02907 0.12683 -3.12556 D8 0.02642 0.00020 0.00895 -0.01317 -0.00393 0.02248 D9 -2.55913 -0.01268 -0.29178 -0.12482 -0.41802 -2.97715 D10 0.56100 -0.01142 -0.14652 -0.27916 -0.42699 0.13401 D11 0.44472 -0.00829 -0.14457 -0.14368 -0.28693 0.15778 D12 -2.71833 -0.00703 0.00070 -0.29802 -0.29591 -3.01424 Item Value Threshold Converged? Maximum Force 0.015824 0.000450 NO RMS Force 0.007333 0.000300 NO Maximum Displacement 0.657933 0.001800 NO RMS Displacement 0.214279 0.001200 NO Predicted change in Energy=-2.932949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714764 2.321929 -1.163297 2 1 0 -1.053957 3.346455 -1.038655 3 1 0 -0.552401 2.070441 -2.194401 4 6 0 -0.632769 1.466813 -0.128767 5 1 0 -0.984402 1.745460 0.863401 6 6 0 -0.204957 0.074261 -0.270350 7 6 0 0.278089 -0.486539 -1.385498 8 1 0 -0.306485 -0.542265 0.634055 9 1 0 0.450943 -1.538440 -1.512247 10 1 0 0.513769 0.082961 -2.279036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086389 0.000000 3 H 1.073678 1.793187 0.000000 4 C 1.344693 2.130340 2.153525 0.000000 5 H 2.124271 2.487135 3.105220 1.088893 0.000000 6 C 2.471694 3.466749 2.794177 1.463650 2.164679 7 C 2.987075 4.072651 2.807523 2.494918 3.410755 8 H 3.405991 4.298699 3.858351 2.173650 2.397052 9 H 4.047603 5.133344 3.807369 3.481378 4.299759 10 H 2.786960 3.827102 2.256981 2.802366 3.857893 6 7 8 9 10 6 C 0.000000 7 C 1.338426 0.000000 8 H 1.099255 2.103194 0.000000 9 H 2.138532 1.073518 2.484487 0.000000 10 H 2.133416 1.085489 3.090280 1.794673 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 -1.485562 -0.524444 0.015922 2 1 0 -2.571352 -0.493006 -0.001801 3 1 0 -1.110491 -1.518448 0.171034 4 6 0 -0.738624 0.592428 -0.037740 5 1 0 -1.197048 1.579893 -0.016538 6 6 0 0.724184 0.582924 0.010951 7 6 0 1.501233 -0.506374 -0.020774 8 1 0 1.197804 1.572084 0.085839 9 1 0 2.559429 -0.504731 0.159942 10 1 0 1.114275 -1.503000 -0.208625 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3009860 5.9351805 4.6036041 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 70.7153397090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002891 -0.001234 0.005905 Ang= 0.77 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) = 0.491017760764E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.008450802 -0.000460665 0.012568489 2 1 0.001635147 -0.001855319 0.000009892 3 1 0.005816195 -0.001343194 -0.000937165 4 6 -0.002200362 0.004155749 -0.015077435 5 1 0.004506345 0.002571935 0.002298118 6 6 0.002749871 -0.008918415 0.000870656 7 6 -0.002274393 0.007452050 -0.001784931 8 1 -0.003039795 0.001810987 -0.001208087 9 1 0.003699054 -0.002212817 0.002847982 10 1 -0.002441260 -0.001200311 0.000412481 ------------------------------------------------------------------- Cartesian Forces: Max 0.015077435 RMS 0.005012839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011222086 RMS 0.003102019 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.21D-02 DEPred=-2.93D-02 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.4000D+00 3.3897D+00 Trust test= 7.52D-01 RLast= 1.13D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00265 0.00381 0.00400 0.00643 Eigenvalues --- 0.02005 0.02076 0.15219 0.15784 0.15988 Eigenvalues --- 0.16003 0.16011 0.16116 0.20891 0.21666 Eigenvalues --- 0.26973 0.30858 0.31708 0.31778 0.31850 Eigenvalues --- 0.31854 0.31857 0.31898 0.73832 RFO step: Lambda=-6.07416430D-03 EMin= 2.37386942D-03 Quartic linear search produced a step of 0.27764. Iteration 1 RMS(Cart)= 0.10914441 RMS(Int)= 0.04091036 Iteration 2 RMS(Cart)= 0.04046462 RMS(Int)= 0.00864641 Iteration 3 RMS(Cart)= 0.00182026 RMS(Int)= 0.00841098 Iteration 4 RMS(Cart)= 0.00000855 RMS(Int)= 0.00841097 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00841097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05298 -0.00226 0.00106 -0.00709 -0.00603 2.04695 R2 2.02896 0.00209 0.00242 0.01245 0.01487 2.04383 R3 2.54110 -0.01122 0.00634 -0.04159 -0.03525 2.50585 R4 2.05771 0.00130 0.00090 0.00587 0.00677 2.06448 R5 2.76590 0.00243 0.00708 0.01538 0.02247 2.78836 R6 2.52926 -0.00329 0.00215 -0.00909 -0.00694 2.52232 R7 2.07729 -0.00173 -0.00133 -0.00891 -0.01024 2.06705 R8 2.02865 0.00243 0.00115 0.01262 0.01377 2.04242 R9 2.05128 -0.00150 -0.00164 -0.00711 -0.00874 2.04254 A1 1.95874 0.00162 0.00267 0.03198 0.00740 1.96615 A2 2.12996 0.00140 0.01144 0.03584 0.02142 2.15138 A3 2.19034 -0.00263 -0.01497 -0.03056 -0.07145 2.11889 A4 2.11599 -0.00274 -0.00102 -0.01168 -0.02070 2.09529 A5 2.15128 0.00475 0.01421 0.04209 0.04836 2.19964 A6 2.01086 -0.00172 -0.00952 -0.01124 -0.02873 1.98213 A7 2.19535 -0.00070 -0.00274 -0.01499 -0.01927 2.17608 A8 2.01200 -0.00165 -0.00536 -0.01794 -0.02481 1.98719 A9 2.07582 0.00235 0.01021 0.03230 0.04091 2.11673 A10 2.17371 -0.00251 -0.01362 -0.03928 -0.05291 2.12080 A11 2.14644 0.00139 0.01077 0.02278 0.03354 2.17998 A12 1.96268 0.00116 0.00281 0.01638 0.01917 1.98186 D1 0.09130 -0.00079 -0.13647 0.18746 0.04745 0.13875 D2 3.11980 0.00240 -0.10957 0.40043 0.28721 -2.87617 D3 -2.94490 -0.00588 -0.12190 -0.28747 -0.40573 2.93256 D4 0.08360 -0.00269 -0.09499 -0.07451 -0.16597 -0.08236 D5 0.12289 -0.00097 0.00900 -0.13289 -0.12303 -0.00014 D6 -3.01226 -0.00149 -0.02730 -0.01693 -0.04438 -3.05664 D7 -3.12556 0.00196 0.03521 0.06805 0.10341 -3.02215 D8 0.02248 0.00143 -0.00109 0.18400 0.18206 0.20454 D9 -2.97715 -0.00375 -0.11606 -0.06693 -0.18257 3.12347 D10 0.13401 -0.00226 -0.11855 -0.07171 -0.18985 -0.05583 D11 0.15778 -0.00322 -0.07966 -0.18691 -0.26699 -0.10920 D12 -3.01424 -0.00173 -0.08216 -0.19169 -0.27426 2.99468 Item Value Threshold Converged? Maximum Force 0.011222 0.000450 NO RMS Force 0.003102 0.000300 NO Maximum Displacement 0.443530 0.001800 NO RMS Displacement 0.140384 0.001200 NO Predicted change in Energy=-5.581235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806281 2.322280 -1.160906 2 1 0 -0.969232 3.380594 -0.997381 3 1 0 -0.402238 2.109653 -2.141358 4 6 0 -0.732578 1.437055 -0.176365 5 1 0 -0.965749 1.737254 0.847848 6 6 0 -0.209861 0.061367 -0.283432 7 6 0 0.266427 -0.485020 -1.404224 8 1 0 -0.319202 -0.526020 0.632810 9 1 0 0.652718 -1.494299 -1.420820 10 1 0 0.279064 -0.001788 -2.370967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083199 0.000000 3 H 1.081548 1.801515 0.000000 4 C 1.326039 2.123068 2.103024 0.000000 5 H 2.098280 2.470920 3.064568 1.092474 0.000000 6 C 2.497481 3.479028 2.772071 1.475538 2.158647 7 C 3.015103 4.078645 2.778994 2.489984 3.395378 8 H 3.401100 4.282720 3.827489 2.163170 2.363614 9 H 4.094204 5.155056 3.823686 3.472830 4.267227 10 H 2.836109 3.858171 2.230488 2.812466 3.864530 6 7 8 9 10 6 C 0.000000 7 C 1.334753 0.000000 8 H 1.093836 2.119941 0.000000 9 H 2.111348 1.080805 2.469735 0.000000 10 H 2.144957 1.080863 3.107317 1.808310 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 -1.510884 -0.505419 0.041060 2 1 0 -2.571502 -0.479779 -0.177468 3 1 0 -1.093596 -1.500225 -0.036262 4 6 0 -0.737735 0.571700 0.020294 5 1 0 -1.182839 1.562435 -0.097296 6 6 0 0.737531 0.580752 -0.006552 7 6 0 1.503717 -0.512169 -0.013485 8 1 0 1.175184 1.580721 0.064156 9 1 0 2.581872 -0.446036 -0.050189 10 1 0 1.135103 -1.526301 0.049160 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8215032 5.8525147 4.5745524 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 70.7384324166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000679 0.000120 0.000569 Ang= 0.10 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) = 0.514215806647E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0039 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 0.022883163 0.011200910 -0.005354818 2 1 -0.009983707 -0.002668317 -0.002063491 3 1 -0.008470567 -0.000237449 -0.005168293 4 6 0.006995651 -0.008520521 0.013130003 5 1 -0.005013102 -0.001252867 0.001524548 6 6 -0.013128823 0.003317539 -0.004352979 7 6 -0.001037390 -0.003368715 0.001686812 8 1 0.004810231 0.000761912 0.000634952 9 1 0.000515003 -0.000594401 -0.001816740 10 1 0.002429541 0.001361909 0.001780007 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883163 RMS 0.006992524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014636590 RMS 0.004531783 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.32D-03 DEPred=-5.58D-03 R=-4.16D-01 Trust test=-4.16D-01 RLast= 7.57D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60552. Iteration 1 RMS(Cart)= 0.08086754 RMS(Int)= 0.00927586 Iteration 2 RMS(Cart)= 0.00942795 RMS(Int)= 0.00198057 Iteration 3 RMS(Cart)= 0.00007403 RMS(Int)= 0.00197902 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04695 -0.00142 0.00365 0.00000 0.00365 2.05060 R2 2.04383 0.00157 -0.00901 0.00000 -0.00901 2.03482 R3 2.50585 0.01464 0.02135 0.00000 0.02135 2.52720 R4 2.06448 0.00215 -0.00410 0.00000 -0.00410 2.06038 R5 2.78836 -0.00350 -0.01360 0.00000 -0.01360 2.77476 R6 2.52232 0.00036 0.00420 0.00000 0.00420 2.52652 R7 2.06705 -0.00036 0.00620 0.00000 0.00620 2.07325 R8 2.04242 0.00077 -0.00834 0.00000 -0.00834 2.03409 R9 2.04254 -0.00095 0.00529 0.00000 0.00529 2.04783 A1 1.96615 -0.00198 -0.00448 0.00000 0.00183 1.96798 A2 2.15138 0.00077 -0.01297 0.00000 -0.00667 2.14471 A3 2.11889 0.00609 0.04326 0.00000 0.04956 2.16845 A4 2.09529 0.00145 0.01253 0.00000 0.01432 2.10960 A5 2.19964 -0.00159 -0.02928 0.00000 -0.02750 2.17214 A6 1.98213 0.00061 0.01740 0.00000 0.01918 2.00131 A7 2.17608 0.00123 0.01167 0.00000 0.01189 2.18796 A8 1.98719 0.00045 0.01502 0.00000 0.01524 2.00243 A9 2.11673 -0.00147 -0.02477 0.00000 -0.02455 2.09218 A10 2.12080 0.00303 0.03204 0.00000 0.03204 2.15284 A11 2.17998 -0.00228 -0.02031 0.00000 -0.02031 2.15968 A12 1.98186 -0.00069 -0.01161 0.00000 -0.01161 1.97025 D1 0.13875 -0.00665 -0.02873 0.00000 -0.02854 0.11021 D2 -2.87617 -0.01161 -0.17391 0.00000 -0.17375 -3.04992 D3 2.93256 0.01058 0.24567 0.00000 0.24552 -3.10511 D4 -0.08236 0.00562 0.10050 0.00000 0.10030 0.01794 D5 -0.00014 0.00358 0.07450 0.00000 0.07431 0.07417 D6 -3.05664 0.00087 0.02687 0.00000 0.02705 -3.02959 D7 -3.02215 -0.00117 -0.06262 0.00000 -0.06279 -3.08494 D8 0.20454 -0.00388 -0.11024 0.00000 -0.11005 0.09449 D9 3.12347 -0.00140 0.11055 0.00000 0.11038 -3.04934 D10 -0.05583 0.00107 0.11496 0.00000 0.11479 0.05895 D11 -0.10920 0.00161 0.16167 0.00000 0.16183 0.05263 D12 2.99468 0.00408 0.16607 0.00000 0.16624 -3.12227 Item Value Threshold Converged? Maximum Force 0.014637 0.000450 NO RMS Force 0.004532 0.000300 NO Maximum Displacement 0.266995 0.001800 NO RMS Displacement 0.085224 0.001200 NO Predicted change in Energy=-1.737287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750551 2.322795 -1.160547 2 1 0 -1.019860 3.365063 -1.023946 3 1 0 -0.493652 2.089107 -2.179788 4 6 0 -0.672702 1.454113 -0.146745 5 1 0 -0.979286 1.740009 0.859752 6 6 0 -0.206518 0.067638 -0.274731 7 6 0 0.274923 -0.486776 -1.392025 8 1 0 -0.310931 -0.537479 0.634443 9 1 0 0.531293 -1.529097 -1.472421 10 1 0 0.420351 0.055704 -2.318790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085131 0.000000 3 H 1.076782 1.800258 0.000000 4 C 1.337334 2.131133 2.137415 0.000000 5 H 2.115081 2.488125 3.097824 1.090306 0.000000 6 C 2.483218 3.477910 2.792495 1.468340 2.163573 7 C 2.999812 4.080271 2.801152 2.493144 3.406188 8 H 3.405352 4.299147 3.853860 2.169694 2.384200 9 H 4.071542 5.153639 3.826523 3.479448 4.290447 10 H 2.802185 3.834408 2.233708 2.805012 3.859922 6 7 8 9 10 6 C 0.000000 7 C 1.336977 0.000000 8 H 1.097117 2.110064 0.000000 9 H 2.128001 1.076392 2.476192 0.000000 10 H 2.138056 1.083664 3.099714 1.800067 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 -1.497040 -0.514654 0.025806 2 1 0 -2.577413 -0.488265 -0.072210 3 1 0 -1.109168 -1.516971 0.091954 4 6 0 -0.737244 0.585136 -0.014629 5 1 0 -1.189519 1.576660 -0.047724 6 6 0 0.730978 0.581620 0.003620 7 6 0 1.502443 -0.510106 -0.018330 8 1 0 1.191478 1.574793 0.075825 9 1 0 2.574005 -0.479504 0.078825 10 1 0 1.115797 -1.518689 -0.105471 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5196992 5.8975139 4.5853096 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 70.7113950134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000493 0.000007 0.000782 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 -0.000102 0.000216 Ang= -0.04 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) = 0.474935442228E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003799903 0.003763434 0.004966085 2 1 -0.002881239 -0.002939355 -0.000524713 3 1 0.000140529 -0.000995213 -0.001483710 4 6 0.001410575 0.000122424 -0.004392109 5 1 0.000923115 0.001040068 0.001628952 6 6 -0.003230387 -0.003838696 -0.001374216 7 6 -0.002448323 0.003216198 -0.000437042 8 1 0.000069997 0.001356806 -0.000553011 9 1 0.002639737 -0.001223803 0.000986735 10 1 -0.000423907 -0.000501864 0.001183029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966085 RMS 0.002284635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061495 RMS 0.001415692 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00246 0.00376 0.00616 0.00987 Eigenvalues --- 0.01708 0.03778 0.15217 0.15771 0.15982 Eigenvalues --- 0.16006 0.16028 0.16151 0.20652 0.21657 Eigenvalues --- 0.27172 0.30923 0.31593 0.31773 0.31828 Eigenvalues --- 0.31855 0.31858 0.31906 0.73441 RFO step: Lambda=-3.27617390D-03 EMin= 2.37164854D-03 Quartic linear search produced a step of 0.00128. Iteration 1 RMS(Cart)= 0.07209451 RMS(Int)= 0.02301993 Iteration 2 RMS(Cart)= 0.02307304 RMS(Int)= 0.00387897 Iteration 3 RMS(Cart)= 0.00086702 RMS(Int)= 0.00378698 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00378698 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00378698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05060 -0.00217 0.00000 -0.01175 -0.01175 2.03885 R2 2.03482 0.00165 0.00001 0.01324 0.01325 2.04807 R3 2.52720 -0.00241 -0.00002 -0.04536 -0.04538 2.48182 R4 2.06038 0.00152 0.00000 0.00983 0.00983 2.07021 R5 2.77476 -0.00012 0.00001 0.02402 0.02403 2.79879 R6 2.52652 -0.00215 0.00000 -0.01706 -0.01706 2.50946 R7 2.07325 -0.00121 -0.00001 -0.00864 -0.00865 2.06460 R8 2.03409 0.00174 0.00001 0.01261 0.01262 2.04670 R9 2.04783 -0.00132 0.00000 -0.01047 -0.01047 2.03736 A1 1.96798 0.00057 0.00001 0.01602 0.00665 1.97463 A2 2.14471 0.00017 0.00002 0.02073 0.01152 2.15623 A3 2.16845 -0.00056 -0.00003 -0.02166 -0.03092 2.13754 A4 2.10960 -0.00115 -0.00001 -0.01628 -0.01765 2.09195 A5 2.17214 0.00190 0.00003 0.04024 0.03890 2.21104 A6 2.00131 -0.00075 -0.00001 -0.02247 -0.02384 1.97747 A7 2.18796 0.00011 -0.00001 -0.00265 -0.00502 2.18294 A8 2.00243 -0.00082 -0.00001 -0.01989 -0.02221 1.98022 A9 2.09218 0.00076 0.00002 0.02672 0.02428 2.11646 A10 2.15284 -0.00034 -0.00003 -0.02569 -0.03350 2.11935 A11 2.15968 -0.00005 0.00002 0.01894 0.01118 2.17086 A12 1.97025 0.00044 0.00001 0.01301 0.00509 1.97534 D1 0.11021 -0.00298 0.00002 -0.26147 -0.26073 -0.15052 D2 -3.04992 -0.00306 0.00015 -0.15821 -0.15737 3.07589 D3 -3.10511 0.00037 -0.00020 0.01056 0.00967 -3.09544 D4 0.01794 0.00029 -0.00008 0.11382 0.11303 0.13097 D5 0.07417 0.00083 -0.00006 0.04087 0.03996 0.11413 D6 -3.02959 -0.00062 -0.00002 -0.08887 -0.08798 -3.11757 D7 -3.08494 0.00075 0.00005 0.13840 0.13755 -2.94739 D8 0.09449 -0.00070 0.00009 0.00867 0.00960 0.10409 D9 -3.04934 -0.00287 -0.00009 -0.33653 -0.33671 2.89714 D10 0.05895 -0.00090 -0.00010 -0.08732 -0.08880 -0.02984 D11 0.05263 -0.00137 -0.00013 -0.20160 -0.20036 -0.14773 D12 -3.12227 0.00059 -0.00014 0.04761 0.04756 -3.07471 Item Value Threshold Converged? Maximum Force 0.003061 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.296077 0.001800 NO RMS Displacement 0.088832 0.001200 NO Predicted change in Energy=-2.115874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693816 2.359311 -1.133184 2 1 0 -1.041420 3.370520 -0.989392 3 1 0 -0.527817 2.110102 -2.174791 4 6 0 -0.676813 1.455418 -0.180556 5 1 0 -0.892908 1.747949 0.852819 6 6 0 -0.289595 0.032481 -0.317833 7 6 0 0.220167 -0.517295 -1.413887 8 1 0 -0.377686 -0.533903 0.612272 9 1 0 0.687970 -1.493851 -1.390735 10 1 0 0.384984 0.010345 -2.339509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078911 0.000000 3 H 1.083793 1.804886 0.000000 4 C 1.313321 2.110633 2.104230 0.000000 5 H 2.087488 2.459376 3.070972 1.095507 0.000000 6 C 2.498465 3.486938 2.796704 1.481057 2.162694 7 C 3.031340 4.109368 2.835784 2.493446 3.392377 8 H 3.393706 4.272048 3.844610 2.162279 2.351631 9 H 4.101527 5.178221 3.883472 3.467759 4.247585 10 H 2.852485 3.892071 2.295499 2.806551 3.852692 6 7 8 9 10 6 C 0.000000 7 C 1.327948 0.000000 8 H 1.092542 2.112587 0.000000 9 H 2.106286 1.083068 2.463567 0.000000 10 H 2.131366 1.078122 3.096916 1.804045 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 -1.516406 -0.497648 -0.013666 2 1 0 -2.594013 -0.445257 -0.005506 3 1 0 -1.137396 -1.498668 0.156382 4 6 0 -0.738393 0.560420 -0.013133 5 1 0 -1.173050 1.557114 -0.146591 6 6 0 0.741100 0.570715 0.054134 7 6 0 1.514883 -0.507202 0.001203 8 1 0 1.169010 1.575918 0.064528 9 1 0 2.581595 -0.428865 -0.169162 10 1 0 1.146744 -1.517957 -0.070873 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2660382 5.7903612 4.5610162 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 70.7565878399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000164 0.000607 Ang= 0.07 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) = 0.505189171803E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0038 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 -0.013595668 0.011673683 -0.026591803 2 1 0.004663770 0.003022269 0.000620567 3 1 0.003905969 0.002892485 -0.000728653 4 6 0.004917968 -0.023782132 0.024495671 5 1 -0.001756923 -0.001170841 0.001445041 6 6 -0.002451594 0.013702689 0.007759942 7 6 0.015864764 -0.001026680 -0.000506307 8 1 -0.001577608 -0.001541881 -0.000199507 9 1 -0.006576203 -0.003262740 -0.004064412 10 1 -0.003394475 -0.000506850 -0.002230540 ------------------------------------------------------------------- Cartesian Forces: Max 0.026591803 RMS 0.009796409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031537286 RMS 0.006565395 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 3.03D-03 DEPred=-2.12D-03 R=-1.43D+00 Trust test=-1.43D+00 RLast= 5.54D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73551. Iteration 1 RMS(Cart)= 0.05940472 RMS(Int)= 0.00782535 Iteration 2 RMS(Cart)= 0.00852022 RMS(Int)= 0.00074133 Iteration 3 RMS(Cart)= 0.00010182 RMS(Int)= 0.00073461 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00073461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03885 0.00141 0.00865 0.00000 0.00865 2.04749 R2 2.04807 0.00063 -0.00974 0.00000 -0.00974 2.03833 R3 2.48182 0.03154 0.03338 0.00000 0.03338 2.51519 R4 2.07021 0.00140 -0.00723 0.00000 -0.00723 2.06298 R5 2.79879 -0.00666 -0.01768 0.00000 -0.01768 2.78112 R6 2.50946 0.00986 0.01255 0.00000 0.01255 2.52201 R7 2.06460 0.00076 0.00636 0.00000 0.00636 2.07096 R8 2.04670 0.00001 -0.00928 0.00000 -0.00928 2.03742 R9 2.03736 0.00115 0.00770 0.00000 0.00770 2.04506 A1 1.97463 -0.00195 -0.00489 0.00000 -0.00309 1.97154 A2 2.15623 0.00001 -0.00847 0.00000 -0.00667 2.14956 A3 2.13754 0.00325 0.02274 0.00000 0.02455 2.16208 A4 2.09195 0.00315 0.01298 0.00000 0.01324 2.10520 A5 2.21104 -0.00358 -0.02861 0.00000 -0.02835 2.18269 A6 1.97747 0.00051 0.01754 0.00000 0.01780 1.99527 A7 2.18294 0.00003 0.00370 0.00000 0.00416 2.18710 A8 1.98022 0.00100 0.01634 0.00000 0.01680 1.99702 A9 2.11646 -0.00077 -0.01786 0.00000 -0.01740 2.09907 A10 2.11935 0.00399 0.02464 0.00000 0.02616 2.14551 A11 2.17086 -0.00098 -0.00822 0.00000 -0.00670 2.16416 A12 1.97534 -0.00125 -0.00375 0.00000 -0.00222 1.97312 D1 -0.15052 0.00530 0.19177 0.00000 0.19177 0.04125 D2 3.07589 0.00404 0.11575 0.00000 0.11575 -3.09155 D3 -3.09544 -0.00312 -0.00711 0.00000 -0.00711 -3.10255 D4 0.13097 -0.00438 -0.08313 0.00000 -0.08313 0.04783 D5 0.11413 -0.00077 -0.02939 0.00000 -0.02923 0.08490 D6 -3.11757 0.00252 0.06471 0.00000 0.06455 -3.05302 D7 -2.94739 -0.00208 -0.10117 0.00000 -0.10100 -3.04839 D8 0.10409 0.00120 -0.00706 0.00000 -0.00722 0.09687 D9 2.89714 0.00889 0.24765 0.00000 0.24779 -3.13826 D10 -0.02984 -0.00159 0.06531 0.00000 0.06548 0.03564 D11 -0.14773 0.00527 0.14736 0.00000 0.14719 -0.00053 D12 -3.07471 -0.00521 -0.03498 0.00000 -0.03511 -3.10982 Item Value Threshold Converged? Maximum Force 0.031537 0.000450 NO RMS Force 0.006565 0.000300 NO Maximum Displacement 0.215722 0.001800 NO RMS Displacement 0.065383 0.001200 NO Predicted change in Energy=-5.152816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736132 2.333820 -1.153017 2 1 0 -1.026623 3.368336 -1.013978 3 1 0 -0.502749 2.096550 -2.179025 4 6 0 -0.674079 1.454697 -0.155616 5 1 0 -0.957227 1.743366 0.858419 6 6 0 -0.228376 0.058192 -0.286128 7 6 0 0.260888 -0.494713 -1.397902 8 1 0 -0.328778 -0.536826 0.628687 9 1 0 0.573815 -1.525077 -1.451312 10 1 0 0.412326 0.042733 -2.324925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083486 0.000000 3 H 1.078637 1.802559 0.000000 4 C 1.330983 2.126755 2.129674 0.000000 5 H 2.107935 2.480164 3.091497 1.091682 0.000000 6 C 2.487528 3.481956 2.795218 1.471703 2.163566 7 C 3.009089 4.090016 2.812105 2.493519 3.403496 8 H 3.403089 4.293673 3.853334 2.168070 2.376342 9 H 4.086076 5.167025 3.847692 3.480678 4.285050 10 H 2.818050 3.853414 2.253179 2.807102 3.860247 6 7 8 9 10 6 C 0.000000 7 C 1.334589 0.000000 8 H 1.095907 2.111052 0.000000 9 H 2.123183 1.078158 2.473400 0.000000 10 H 2.137156 1.082198 3.099830 1.802028 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 -1.502978 -0.510051 0.015492 2 1 0 -2.583707 -0.476843 -0.054243 3 1 0 -1.117982 -1.513294 0.108968 4 6 0 -0.737713 0.578524 -0.014346 5 1 0 -1.186218 1.572020 -0.074157 6 6 0 0.733660 0.578638 0.016837 7 6 0 1.505974 -0.509367 -0.013209 8 1 0 1.185585 1.575466 0.072601 9 1 0 2.582846 -0.464631 0.014538 10 1 0 1.125816 -1.519180 -0.096347 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7328467 5.8641197 4.5750026 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 70.7142755293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000050 0.000116 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000100 -0.000489 Ang= 0.06 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) = 0.470595527217E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894918 0.005248384 -0.003141316 2 1 -0.000825338 -0.001554763 -0.000235777 3 1 0.001054221 0.000030382 -0.001105807 4 6 0.002558955 -0.005545515 0.002948591 5 1 0.000265869 0.000415035 0.001513750 6 6 -0.002927303 0.000897305 0.000744950 7 6 0.002282660 0.001582463 -0.000333070 8 1 -0.000366167 0.000611073 -0.000528305 9 1 0.000130885 -0.001240756 -0.000282785 10 1 -0.001278865 -0.000443609 0.000419769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005545515 RMS 0.001952943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005850137 RMS 0.001271568 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00270 0.00424 0.00683 0.01466 Eigenvalues --- 0.02949 0.04541 0.15216 0.15760 0.15974 Eigenvalues --- 0.16014 0.16034 0.16239 0.21284 0.21659 Eigenvalues --- 0.29574 0.31017 0.31364 0.31795 0.31849 Eigenvalues --- 0.31855 0.31868 0.32657 0.78360 RFO step: Lambda=-6.62756406D-04 EMin= 2.36477200D-03 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.04618612 RMS(Int)= 0.00206209 Iteration 2 RMS(Cart)= 0.00270293 RMS(Int)= 0.00025802 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00025794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04749 -0.00129 0.00000 -0.00894 -0.00894 2.03855 R2 2.03833 0.00127 0.00000 0.00623 0.00624 2.04456 R3 2.51519 0.00585 -0.00001 0.00724 0.00723 2.52243 R4 2.06298 0.00145 0.00000 0.00703 0.00703 2.07001 R5 2.78112 -0.00199 0.00000 -0.00327 -0.00327 2.77785 R6 2.52201 0.00062 0.00000 -0.00319 -0.00319 2.51882 R7 2.07096 -0.00074 0.00000 -0.00476 -0.00476 2.06621 R8 2.03742 0.00124 0.00000 0.00670 0.00670 2.04413 R9 2.04506 -0.00076 0.00000 -0.00514 -0.00514 2.03992 A1 1.97154 0.00001 0.00000 0.00013 0.00000 1.97154 A2 2.14956 -0.00024 0.00000 -0.00120 -0.00133 2.14823 A3 2.16208 0.00023 0.00000 0.00101 0.00087 2.16296 A4 2.10520 -0.00004 0.00000 -0.00574 -0.00643 2.09877 A5 2.18269 0.00040 0.00001 0.00992 0.00923 2.19193 A6 1.99527 -0.00036 0.00000 -0.00368 -0.00437 1.99089 A7 2.18710 -0.00012 0.00000 0.00260 0.00235 2.18944 A8 1.99702 -0.00032 0.00000 -0.00650 -0.00675 1.99026 A9 2.09907 0.00044 0.00000 0.00404 0.00379 2.10285 A10 2.14551 0.00038 0.00000 0.00310 0.00269 2.14820 A11 2.16416 -0.00044 0.00000 -0.00222 -0.00263 2.16153 A12 1.97312 0.00008 0.00000 0.00050 0.00010 1.97322 D1 0.04125 -0.00083 -0.00004 -0.06339 -0.06347 -0.02222 D2 -3.09155 -0.00125 -0.00002 -0.13670 -0.13669 3.05495 D3 -3.10255 -0.00050 0.00000 -0.09603 -0.09607 3.08457 D4 0.04783 -0.00092 0.00002 -0.16934 -0.16928 -0.12145 D5 0.08490 0.00039 0.00001 0.08972 0.08968 0.17458 D6 -3.05302 0.00021 -0.00001 0.04780 0.04787 -3.00515 D7 -3.04839 -0.00001 0.00002 0.02050 0.02043 -3.02796 D8 0.09687 -0.00019 0.00000 -0.02142 -0.02138 0.07549 D9 -3.13826 0.00015 -0.00005 0.00274 0.00264 -3.13562 D10 0.03564 -0.00109 -0.00001 -0.05405 -0.05412 -0.01848 D11 -0.00053 0.00034 -0.00003 0.04691 0.04693 0.04640 D12 -3.10982 -0.00090 0.00001 -0.00989 -0.00982 -3.11964 Item Value Threshold Converged? Maximum Force 0.005850 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.174433 0.001800 NO RMS Displacement 0.046443 0.001200 NO Predicted change in Energy=-3.569702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743658 2.340544 -1.154528 2 1 0 -1.118929 3.342987 -1.020379 3 1 0 -0.435098 2.137959 -2.171551 4 6 0 -0.639276 1.461778 -0.155231 5 1 0 -0.921193 1.748689 0.863648 6 6 0 -0.234592 0.055216 -0.291731 7 6 0 0.266383 -0.501487 -1.394332 8 1 0 -0.341630 -0.529989 0.625645 9 1 0 0.547085 -1.544431 -1.453990 10 1 0 0.413974 0.029812 -2.322348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078757 0.000000 3 H 1.081937 1.801364 0.000000 4 C 1.334811 2.125440 2.136459 0.000000 5 H 2.110650 2.475973 3.098428 1.095404 0.000000 6 C 2.495254 3.481727 2.812783 1.469973 2.161984 7 C 3.025695 4.103524 2.839510 2.491987 3.401780 8 H 3.401559 4.279432 3.866651 2.159976 2.363243 9 H 4.104720 5.181744 3.878088 3.483034 4.286249 10 H 2.836088 3.875828 2.277706 2.802902 3.858469 6 7 8 9 10 6 C 0.000000 7 C 1.332900 0.000000 8 H 1.093389 2.109692 0.000000 9 H 2.126202 1.081704 2.478667 0.000000 10 H 2.131828 1.079479 3.094346 1.802777 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 -1.513450 -0.506639 0.024785 2 1 0 -2.590743 -0.454629 0.046038 3 1 0 -1.139710 -1.521956 0.030847 4 6 0 -0.732927 0.574196 -0.040766 5 1 0 -1.177839 1.573602 -0.096883 6 6 0 0.735311 0.574718 0.030640 7 6 0 1.511948 -0.507471 -0.017594 8 1 0 1.177747 1.572634 0.093188 9 1 0 2.590994 -0.463069 0.043819 10 1 0 1.134259 -1.515406 -0.099400 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8700560 5.8183170 4.5560465 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 70.6739424537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000111 0.000812 Ang= -0.09 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) = 0.472824305469E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.003840432 0.000224042 -0.000619346 2 1 0.000647729 0.001107222 0.000414304 3 1 -0.002325031 -0.000989667 0.000118137 4 6 -0.005073742 -0.002329439 -0.000242683 5 1 0.000128613 -0.000003924 -0.000174279 6 6 0.004287748 0.004025842 0.003308409 7 6 -0.001021773 -0.002237178 -0.002730508 8 1 -0.001328234 -0.000872730 0.000210166 9 1 0.000421704 0.000637502 0.000246288 10 1 0.000422554 0.000438329 -0.000530488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073742 RMS 0.001979759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002912157 RMS 0.000995848 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 11 10 DE= 2.23D-04 DEPred=-3.57D-04 R=-6.24D-01 Trust test=-6.24D-01 RLast= 2.79D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62690. Iteration 1 RMS(Cart)= 0.02922375 RMS(Int)= 0.00082098 Iteration 2 RMS(Cart)= 0.00105285 RMS(Int)= 0.00006021 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00006020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03855 0.00086 0.00560 0.00000 0.00560 2.04416 R2 2.04456 -0.00059 -0.00391 0.00000 -0.00391 2.04065 R3 2.52243 0.00012 -0.00453 0.00000 -0.00453 2.51789 R4 2.07001 -0.00020 -0.00441 0.00000 -0.00441 2.06560 R5 2.77785 -0.00119 0.00205 0.00000 0.00205 2.77990 R6 2.51882 0.00291 0.00200 0.00000 0.00200 2.52082 R7 2.06621 0.00077 0.00298 0.00000 0.00298 2.06919 R8 2.04413 -0.00052 -0.00420 0.00000 -0.00420 2.03992 R9 2.03992 0.00073 0.00322 0.00000 0.00322 2.04314 A1 1.97154 0.00028 0.00000 0.00000 0.00003 1.97157 A2 2.14823 0.00004 0.00083 0.00000 0.00086 2.14910 A3 2.16296 -0.00029 -0.00055 0.00000 -0.00052 2.16244 A4 2.09877 0.00050 0.00403 0.00000 0.00419 2.10296 A5 2.19193 -0.00108 -0.00579 0.00000 -0.00563 2.18630 A6 1.99089 0.00065 0.00274 0.00000 0.00290 1.99379 A7 2.18944 -0.00075 -0.00147 0.00000 -0.00141 2.18803 A8 1.99026 0.00052 0.00423 0.00000 0.00429 1.99455 A9 2.10285 0.00027 -0.00237 0.00000 -0.00231 2.10054 A10 2.14820 -0.00005 -0.00169 0.00000 -0.00159 2.14661 A11 2.16153 0.00004 0.00165 0.00000 0.00174 2.16327 A12 1.97322 0.00002 -0.00006 0.00000 0.00003 1.97325 D1 -0.02222 0.00013 0.03979 0.00000 0.03980 0.01758 D2 3.05495 0.00164 0.08569 0.00000 0.08568 3.14063 D3 3.08457 0.00132 0.06022 0.00000 0.06023 -3.13838 D4 -0.12145 0.00282 0.10612 0.00000 0.10612 -0.01534 D5 0.17458 -0.00110 -0.05622 0.00000 -0.05622 0.11837 D6 -3.00515 -0.00009 -0.03001 0.00000 -0.03003 -3.03518 D7 -3.02796 0.00033 -0.01281 0.00000 -0.01279 -3.04075 D8 0.07549 0.00134 0.01340 0.00000 0.01340 0.08889 D9 -3.13562 0.00001 -0.00166 0.00000 -0.00164 -3.13726 D10 -0.01848 0.00083 0.03393 0.00000 0.03394 0.01546 D11 0.04640 -0.00106 -0.02942 0.00000 -0.02944 0.01696 D12 -3.11964 -0.00024 0.00616 0.00000 0.00615 -3.11350 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.108647 0.001800 NO RMS Displacement 0.029156 0.001200 NO Predicted change in Energy=-1.215203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738934 2.336392 -1.153501 2 1 0 -1.061435 3.359782 -1.016439 3 1 0 -0.477036 2.110631 -2.176514 4 6 0 -0.661077 1.457412 -0.155176 5 1 0 -0.943715 1.745433 0.860679 6 6 0 -0.230728 0.057010 -0.288154 7 6 0 0.262899 -0.497062 -1.396659 8 1 0 -0.333650 -0.534523 0.627515 9 1 0 0.563796 -1.532249 -1.452588 10 1 0 0.412947 0.038251 -2.323959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081721 0.000000 3 H 1.079868 1.802131 0.000000 4 C 1.332411 2.126281 2.132223 0.000000 5 H 2.109049 2.478619 3.094463 1.093070 0.000000 6 C 2.490518 3.482640 2.800702 1.471058 2.163087 7 C 3.015171 4.095568 2.820593 2.492986 3.402981 8 H 3.402708 4.289273 3.857458 2.165091 2.371655 9 H 4.093036 5.173352 3.857199 3.481618 4.285673 10 H 2.824580 3.862121 2.260215 2.805559 3.859653 6 7 8 9 10 6 C 0.000000 7 C 1.333959 0.000000 8 H 1.094968 2.110582 0.000000 9 H 2.124363 1.079481 2.475418 0.000000 10 H 2.135221 1.081184 3.097850 1.802363 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 -1.506862 -0.508894 0.018951 2 1 0 -2.587255 -0.468865 -0.016682 3 1 0 -1.124408 -1.516930 0.079833 4 6 0 -0.736010 0.577035 -0.024232 5 1 0 -1.183261 1.572703 -0.082657 6 6 0 0.734319 0.577282 0.022051 7 6 0 1.508119 -0.508681 -0.014898 8 1 0 1.182774 1.574492 0.080493 9 1 0 2.585924 -0.464096 0.025466 10 1 0 1.128824 -1.517759 -0.097690 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7839795 5.8474613 4.5676686 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 70.6994971053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000035 0.000275 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000073 -0.000536 Ang= 0.06 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) = 0.469360611190E-01 A.U. after 8 cycles NFock= 7 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 0.000800439 0.003256286 -0.002144419 2 1 -0.000214650 -0.000596786 -0.000011692 3 1 -0.000217362 -0.000275792 -0.000604529 4 6 -0.000275866 -0.004299317 0.001665551 5 1 0.000221755 0.000253217 0.000865015 6 6 -0.000224889 0.002099130 0.001709580 7 6 0.001051599 0.000152137 -0.001205463 8 1 -0.000718281 0.000053280 -0.000260624 9 1 0.000224563 -0.000530308 -0.000085892 10 1 -0.000647310 -0.000111847 0.000072472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299317 RMS 0.001294267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619424 RMS 0.000808466 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 ITU= 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00228 0.00304 0.00527 0.01031 0.02276 Eigenvalues --- 0.02994 0.04503 0.15127 0.15728 0.15950 Eigenvalues --- 0.16022 0.16022 0.16248 0.21326 0.21691 Eigenvalues --- 0.27409 0.31160 0.31404 0.31827 0.31853 Eigenvalues --- 0.31861 0.31876 0.32442 0.76988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.33547453D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00052 -0.00052 Iteration 1 RMS(Cart)= 0.02997981 RMS(Int)= 0.00136060 Iteration 2 RMS(Cart)= 0.00162504 RMS(Int)= 0.00083014 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00083013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04416 -0.00050 0.00000 -0.00652 -0.00651 2.03764 R2 2.04065 0.00058 0.00000 0.00361 0.00361 2.04426 R3 2.51789 0.00362 0.00000 0.01207 0.01206 2.52995 R4 2.06560 0.00081 0.00000 0.00490 0.00490 2.07050 R5 2.77990 -0.00170 0.00000 -0.01486 -0.01486 2.76503 R6 2.52082 0.00145 0.00000 -0.00037 -0.00037 2.52045 R7 2.06919 -0.00018 0.00000 -0.00326 -0.00326 2.06593 R8 2.03992 0.00058 0.00000 0.00427 0.00427 2.04420 R9 2.04314 -0.00021 0.00000 -0.00309 -0.00309 2.04005 A1 1.97157 0.00011 0.00000 0.00124 -0.00022 1.97135 A2 2.14910 -0.00013 0.00000 -0.00298 -0.00443 2.14466 A3 2.16244 0.00002 0.00000 0.00291 0.00146 2.16390 A4 2.10296 0.00020 0.00000 0.00008 -0.00198 2.10098 A5 2.18630 -0.00021 0.00000 0.00022 -0.00184 2.18446 A6 1.99379 0.00002 0.00000 0.00152 -0.00055 1.99324 A7 2.18803 -0.00037 0.00000 -0.00055 -0.00070 2.18733 A8 1.99455 -0.00001 0.00000 -0.00174 -0.00189 1.99266 A9 2.10054 0.00038 0.00000 0.00262 0.00247 2.10300 A10 2.14661 0.00021 0.00000 0.00550 0.00441 2.15102 A11 2.16327 -0.00027 0.00000 -0.00483 -0.00591 2.15736 A12 1.97325 0.00006 0.00000 0.00012 -0.00097 1.97228 D1 0.01758 -0.00047 0.00002 -0.14834 -0.14820 -0.13062 D2 3.14063 -0.00016 0.00004 -0.02169 -0.02166 3.11897 D3 -3.13838 0.00018 0.00003 -0.04094 -0.04089 3.10391 D4 -0.01534 0.00049 0.00006 0.08571 0.08565 0.07031 D5 0.11837 -0.00017 -0.00003 -0.01785 -0.01783 0.10053 D6 -3.03518 0.00009 -0.00002 0.01518 0.01517 -3.02002 D7 -3.04075 0.00012 -0.00001 0.10183 0.10182 -2.93893 D8 0.08889 0.00039 0.00001 0.13486 0.13482 0.22371 D9 -3.13726 0.00010 0.00000 0.04425 0.04423 -3.09303 D10 0.01546 -0.00037 0.00002 -0.04864 -0.04857 -0.03311 D11 0.01696 -0.00018 -0.00002 0.00939 0.00932 0.02629 D12 -3.11350 -0.00065 0.00000 -0.08350 -0.08348 3.08621 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.100777 0.001800 NO RMS Displacement 0.030140 0.001200 NO Predicted change in Energy=-1.714671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723484 2.337268 -1.154926 2 1 0 -1.077278 3.347232 -1.022720 3 1 0 -0.492020 2.102883 -2.185328 4 6 0 -0.678000 1.446534 -0.156480 5 1 0 -0.890386 1.756570 0.872718 6 6 0 -0.233533 0.058443 -0.285250 7 6 0 0.289738 -0.484883 -1.385211 8 1 0 -0.381589 -0.544314 0.614716 9 1 0 0.567401 -1.527915 -1.456989 10 1 0 0.412218 0.049259 -2.315326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078274 0.000000 3 H 1.081777 1.800719 0.000000 4 C 1.338794 2.126604 2.140469 0.000000 5 H 2.115752 2.481495 3.103268 1.095663 0.000000 6 C 2.487857 3.474464 2.803007 1.463192 2.157773 7 C 3.007355 4.084756 2.819196 2.485290 3.393383 8 H 3.398829 4.278938 3.854880 2.155477 2.370551 9 H 4.086228 5.163391 3.851694 3.477024 4.282583 10 H 2.805589 3.842662 2.247647 2.793129 3.843867 6 7 8 9 10 6 C 0.000000 7 C 1.333764 0.000000 8 H 1.093241 2.110430 0.000000 9 H 2.128614 1.081742 2.481937 0.000000 10 H 2.130325 1.079548 3.093154 1.802305 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 -1.504441 -0.510464 0.008442 2 1 0 -2.581709 -0.464282 0.002490 3 1 0 -1.126019 -1.518448 0.113345 4 6 0 -0.730043 0.581488 -0.009456 5 1 0 -1.173467 1.572900 -0.154218 6 6 0 0.732749 0.577725 0.024532 7 6 0 1.502652 -0.509963 -0.031264 8 1 0 1.180770 1.570034 0.123405 9 1 0 2.581528 -0.477153 0.040253 10 1 0 1.113398 -1.515769 -0.078800 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6767899 5.8813832 4.5855727 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 70.7337490141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000004 0.000896 Ang= -0.10 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) = 0.476020452781E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 -0.007260279 -0.005155565 0.001295192 2 1 0.001998951 0.001709558 0.000635596 3 1 0.001044125 -0.000000964 0.001005091 4 6 0.008960403 0.008927684 -0.001033629 5 1 -0.003435005 -0.000572614 -0.001018912 6 6 -0.002446038 -0.003149168 0.000562554 7 6 -0.004269913 -0.003196606 -0.003377308 8 1 0.001047577 -0.000598816 0.001095620 9 1 0.001911462 0.001156937 0.000983568 10 1 0.002448718 0.000879553 -0.000147772 ------------------------------------------------------------------- Cartesian Forces: Max 0.008960403 RMS 0.003347133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004339604 RMS 0.001704331 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 11 13 12 DE= 6.66D-04 DEPred=-1.71D-04 R=-3.88D+00 Trust test=-3.88D+00 RLast= 2.69D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83157. Iteration 1 RMS(Cart)= 0.02522038 RMS(Int)= 0.00075158 Iteration 2 RMS(Cart)= 0.00112236 RMS(Int)= 0.00011618 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00011618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03764 0.00102 0.00542 0.00000 0.00542 2.04306 R2 2.04426 -0.00073 -0.00300 0.00000 -0.00300 2.04126 R3 2.52995 -0.00434 -0.01003 0.00000 -0.01003 2.51992 R4 2.07050 -0.00045 -0.00408 0.00000 -0.00408 2.06643 R5 2.76503 0.00434 0.01236 0.00000 0.01236 2.77739 R6 2.52045 0.00260 0.00031 0.00000 0.00031 2.52075 R7 2.06593 0.00109 0.00271 0.00000 0.00271 2.06864 R8 2.04420 -0.00069 -0.00355 0.00000 -0.00355 2.04064 R9 2.04005 0.00084 0.00257 0.00000 0.00257 2.04262 A1 1.97135 0.00035 0.00018 0.00000 0.00038 1.97174 A2 2.14466 0.00045 0.00369 0.00000 0.00389 2.14855 A3 2.16390 -0.00058 -0.00122 0.00000 -0.00101 2.16289 A4 2.10098 -0.00058 0.00165 0.00000 0.00194 2.10291 A5 2.18446 0.00049 0.00153 0.00000 0.00182 2.18628 A6 1.99324 0.00033 0.00046 0.00000 0.00075 1.99399 A7 2.18733 0.00013 0.00059 0.00000 0.00061 2.18793 A8 1.99266 0.00032 0.00157 0.00000 0.00160 1.99426 A9 2.10300 -0.00043 -0.00205 0.00000 -0.00203 2.10098 A10 2.15102 -0.00038 -0.00367 0.00000 -0.00352 2.14750 A11 2.15736 0.00063 0.00492 0.00000 0.00507 2.16243 A12 1.97228 0.00000 0.00081 0.00000 0.00096 1.97324 D1 -0.13062 0.00356 0.12324 0.00000 0.12324 -0.00738 D2 3.11897 0.00070 0.01801 0.00000 0.01802 3.13698 D3 3.10391 0.00045 0.03400 0.00000 0.03400 3.13791 D4 0.07031 -0.00240 -0.07122 0.00000 -0.07122 -0.00091 D5 0.10053 0.00191 0.01483 0.00000 0.01483 0.11536 D6 -3.02002 0.00087 -0.01261 0.00000 -0.01261 -3.03262 D7 -2.93893 -0.00074 -0.08467 0.00000 -0.08468 -3.02360 D8 0.22371 -0.00178 -0.11211 0.00000 -0.11211 0.11159 D9 -3.09303 -0.00255 -0.03678 0.00000 -0.03679 -3.12981 D10 -0.03311 0.00152 0.04039 0.00000 0.04038 0.00728 D11 0.02629 -0.00144 -0.00775 0.00000 -0.00775 0.01854 D12 3.08621 0.00264 0.06942 0.00000 0.06942 -3.12756 Item Value Threshold Converged? Maximum Force 0.004340 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.083947 0.001800 NO RMS Displacement 0.025094 0.001200 NO Predicted change in Energy=-2.922954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736387 2.336679 -1.153772 2 1 0 -1.064192 3.357853 -1.017343 3 1 0 -0.479650 2.109611 -2.178143 4 6 0 -0.663882 1.455540 -0.155513 5 1 0 -0.934809 1.747412 0.862901 6 6 0 -0.231154 0.057191 -0.287724 7 6 0 0.267497 -0.495182 -1.394788 8 1 0 -0.341770 -0.536170 0.625514 9 1 0 0.564446 -1.531762 -1.453303 10 1 0 0.412966 0.039904 -2.322626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081141 0.000000 3 H 1.080189 1.802014 0.000000 4 C 1.333486 2.126451 2.133725 0.000000 5 H 2.110351 2.479028 3.096176 1.093507 0.000000 6 C 2.490255 3.481475 2.801404 1.469733 2.162387 7 C 3.014185 4.094111 2.820784 2.491704 3.401753 8 H 3.402183 4.287691 3.857417 2.163486 2.371244 9 H 4.092277 5.172124 3.856829 3.480952 4.285505 10 H 2.821774 3.859345 2.258611 2.803570 3.857417 6 7 8 9 10 6 C 0.000000 7 C 1.333926 0.000000 8 H 1.094677 2.110570 0.000000 9 H 2.125165 1.079862 2.476674 0.000000 10 H 2.134482 1.080908 3.097260 1.802444 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 -1.506639 -0.509130 0.017184 2 1 0 -2.586559 -0.467922 -0.013474 3 1 0 -1.124991 -1.517340 0.085492 4 6 0 -0.734961 0.577692 -0.021742 5 1 0 -1.181799 1.573066 -0.094712 6 6 0 0.734107 0.577331 0.022468 7 6 0 1.507344 -0.508879 -0.017656 8 1 0 1.182414 1.573863 0.087739 9 1 0 2.585398 -0.466229 0.027977 10 1 0 1.126433 -1.517521 -0.094545 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7680022 5.8522169 4.5700353 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 70.7038053173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000001 0.000155 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000003 -0.000741 Ang= 0.09 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) = 0.469076378815E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-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 -0.000533303 0.001788616 -0.001521052 2 1 0.000169966 -0.000229193 0.000097096 3 1 -0.000011014 -0.000230867 -0.000312928 4 6 0.001249618 -0.002035103 0.001195226 5 1 -0.000371704 0.000096179 0.000499149 6 6 -0.000613916 0.001246983 0.001510092 7 6 0.000148053 -0.000401179 -0.001564506 8 1 -0.000413067 -0.000050676 -0.000045959 9 1 0.000502495 -0.000232343 0.000093491 10 1 -0.000127129 0.000047582 0.000049390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035103 RMS 0.000835102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198481 RMS 0.000532637 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 10 11 13 12 14 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00474 0.00786 0.02232 0.02455 Eigenvalues --- 0.03420 0.04515 0.14984 0.15702 0.15957 Eigenvalues --- 0.16023 0.16030 0.16257 0.21175 0.21706 Eigenvalues --- 0.27613 0.31166 0.31506 0.31813 0.31853 Eigenvalues --- 0.31859 0.31873 0.34289 0.75715 RFO step: Lambda=-1.27271876D-04 EMin= 2.10848532D-03 Quartic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.03229239 RMS(Int)= 0.00057224 Iteration 2 RMS(Cart)= 0.00086477 RMS(Int)= 0.00002923 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 -0.00026 0.00000 -0.00278 -0.00278 2.04028 R2 2.04126 0.00034 0.00000 0.00242 0.00242 2.04368 R3 2.51992 0.00220 0.00000 0.00976 0.00976 2.52969 R4 2.06643 0.00058 0.00000 0.00358 0.00358 2.07000 R5 2.77739 -0.00073 0.00000 -0.00839 -0.00839 2.76901 R6 2.52075 0.00162 0.00000 0.00367 0.00367 2.52442 R7 2.06864 0.00003 0.00000 -0.00087 -0.00087 2.06777 R8 2.04064 0.00036 0.00000 0.00254 0.00254 2.04318 R9 2.04262 -0.00004 0.00000 -0.00121 -0.00121 2.04141 A1 1.97174 0.00017 0.00000 0.00182 0.00182 1.97356 A2 2.14855 -0.00006 0.00000 -0.00211 -0.00211 2.14644 A3 2.16289 -0.00010 0.00000 0.00028 0.00028 2.16317 A4 2.10291 0.00006 0.00000 0.00123 0.00113 2.10405 A5 2.18628 -0.00014 0.00000 -0.00152 -0.00161 2.18467 A6 1.99399 0.00008 0.00000 0.00035 0.00026 1.99425 A7 2.18793 -0.00030 0.00000 -0.00229 -0.00230 2.18563 A8 1.99426 0.00005 0.00000 -0.00041 -0.00043 1.99383 A9 2.10098 0.00024 0.00000 0.00276 0.00274 2.10372 A10 2.14750 0.00009 0.00000 0.00183 0.00180 2.14931 A11 2.16243 -0.00015 0.00000 -0.00275 -0.00277 2.15966 A12 1.97324 0.00006 0.00000 0.00097 0.00094 1.97418 D1 -0.00738 0.00021 0.00001 0.02832 0.02833 0.02095 D2 3.13698 -0.00001 0.00000 0.00168 0.00168 3.13866 D3 3.13791 0.00022 0.00000 0.03124 0.03124 -3.11403 D4 -0.00091 0.00000 -0.00001 0.00460 0.00459 0.00369 D5 0.11536 0.00018 0.00000 0.06522 0.06523 0.18059 D6 -3.03262 0.00023 0.00000 0.07580 0.07579 -2.95683 D7 -3.02360 -0.00002 -0.00001 0.04005 0.04005 -2.98355 D8 0.11159 0.00002 -0.00001 0.05063 0.05062 0.16221 D9 -3.12981 -0.00035 0.00000 -0.04634 -0.04633 3.10704 D10 0.00728 -0.00005 0.00000 -0.03190 -0.03189 -0.02461 D11 0.01854 -0.00039 0.00000 -0.05750 -0.05751 -0.03897 D12 -3.12756 -0.00010 0.00001 -0.04307 -0.04307 3.11256 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.104993 0.001800 NO RMS Displacement 0.032298 0.001200 NO Predicted change in Energy=-6.520202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741581 2.334868 -1.157165 2 1 0 -1.047084 3.360654 -1.015343 3 1 0 -0.529071 2.094796 -2.190015 4 6 0 -0.646243 1.457133 -0.150943 5 1 0 -0.899978 1.753678 0.872570 6 6 0 -0.240803 0.055813 -0.288819 7 6 0 0.275346 -0.491999 -1.392464 8 1 0 -0.397329 -0.547664 0.610415 9 1 0 0.592150 -1.524285 -1.447481 10 1 0 0.427660 0.048082 -2.315551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079669 0.000000 3 H 1.081468 1.802939 0.000000 4 C 1.338652 2.128674 2.139663 0.000000 5 H 2.117238 2.483592 3.103766 1.095399 0.000000 6 C 2.489757 3.478491 2.802694 1.465295 2.160111 7 C 3.013417 4.090719 2.823948 2.487934 3.399240 8 H 3.398799 4.282548 3.852578 2.158896 2.370138 9 H 4.093432 5.170732 3.860860 3.479006 4.284172 10 H 2.817511 3.852083 2.262770 2.797180 3.851726 6 7 8 9 10 6 C 0.000000 7 C 1.335866 0.000000 8 H 1.094215 2.113554 0.000000 9 H 2.129089 1.081206 2.483505 0.000000 10 H 2.134137 1.080267 3.097869 1.803591 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 -1.507105 -0.509726 0.024151 2 1 0 -2.584577 -0.467268 -0.030040 3 1 0 -1.127739 -1.516025 0.138244 4 6 0 -0.730884 0.579166 -0.037364 5 1 0 -1.176038 1.575935 -0.127852 6 6 0 0.732635 0.577629 0.034728 7 6 0 1.505915 -0.510048 -0.024740 8 1 0 1.177750 1.570549 0.150009 9 1 0 2.586063 -0.469593 0.000762 10 1 0 1.121177 -1.515721 -0.111777 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6812200 5.8593714 4.5754942 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 70.6932144280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000035 0.000395 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469507409385E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000174664 -0.002711524 0.003048936 2 1 -0.000092459 0.000183578 0.000120534 3 1 0.000309367 -0.000108514 0.000758199 4 6 -0.002530705 0.004110701 -0.003396943 5 1 0.000924437 0.000555206 -0.000506480 6 6 0.000161373 -0.002184668 -0.001106610 7 6 0.000479828 -0.000120201 0.000827037 8 1 0.000920917 -0.000222630 0.000352049 9 1 -0.001030533 0.000223476 -0.000094126 10 1 0.000683111 0.000274575 -0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110701 RMS 0.001452761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004708878 RMS 0.001002909 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 11 13 12 15 14 DE= 4.31D-05 DEPred=-6.52D-05 R=-6.61D-01 Trust test=-6.61D-01 RLast= 1.57D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62683. Iteration 1 RMS(Cart)= 0.02024785 RMS(Int)= 0.00022470 Iteration 2 RMS(Cart)= 0.00034064 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04028 0.00022 0.00174 0.00000 0.00174 2.04202 R2 2.04368 -0.00064 -0.00152 0.00000 -0.00152 2.04216 R3 2.52969 -0.00471 -0.00612 0.00000 -0.00612 2.52357 R4 2.07000 -0.00054 -0.00224 0.00000 -0.00224 2.06776 R5 2.76901 0.00228 0.00526 0.00000 0.00526 2.77426 R6 2.52442 -0.00071 -0.00230 0.00000 -0.00230 2.52212 R7 2.06777 0.00028 0.00055 0.00000 0.00055 2.06831 R8 2.04318 -0.00051 -0.00159 0.00000 -0.00159 2.04159 R9 2.04141 0.00024 0.00076 0.00000 0.00076 2.04217 A1 1.97356 0.00032 -0.00114 0.00000 -0.00114 1.97242 A2 2.14644 0.00012 0.00132 0.00000 0.00132 2.14777 A3 2.16317 -0.00044 -0.00017 0.00000 -0.00017 2.16299 A4 2.10405 -0.00060 -0.00071 0.00000 -0.00069 2.10336 A5 2.18467 0.00022 0.00101 0.00000 0.00103 2.18570 A6 1.99425 0.00039 -0.00016 0.00000 -0.00014 1.99411 A7 2.18563 0.00005 0.00144 0.00000 0.00145 2.18708 A8 1.99383 0.00033 0.00027 0.00000 0.00027 1.99410 A9 2.10372 -0.00038 -0.00172 0.00000 -0.00172 2.10200 A10 2.14931 -0.00023 -0.00113 0.00000 -0.00112 2.14818 A11 2.15966 0.00015 0.00174 0.00000 0.00175 2.16140 A12 1.97418 0.00009 -0.00059 0.00000 -0.00058 1.97360 D1 0.02095 -0.00031 -0.01776 0.00000 -0.01776 0.00319 D2 3.13866 0.00027 -0.00105 0.00000 -0.00105 3.13761 D3 -3.11403 -0.00060 -0.01958 0.00000 -0.01959 -3.13362 D4 0.00369 -0.00003 -0.00288 0.00000 -0.00288 0.00081 D5 0.18059 0.00002 -0.04089 0.00000 -0.04089 0.13970 D6 -2.95683 -0.00024 -0.04751 0.00000 -0.04751 -3.00434 D7 -2.98355 0.00055 -0.02510 0.00000 -0.02511 -3.00866 D8 0.16221 0.00028 -0.03173 0.00000 -0.03173 0.13048 D9 3.10704 0.00064 0.02904 0.00000 0.02904 3.13608 D10 -0.02461 0.00045 0.01999 0.00000 0.01999 -0.00462 D11 -0.03897 0.00092 0.03605 0.00000 0.03605 -0.00292 D12 3.11256 0.00073 0.02700 0.00000 0.02700 3.13956 Item Value Threshold Converged? Maximum Force 0.004709 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.065822 0.001800 NO RMS Displacement 0.020250 0.001200 NO Predicted change in Energy=-2.362068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738285 2.335954 -1.155096 2 1 0 -1.057802 3.358895 -1.016611 3 1 0 -0.497971 2.103897 -2.182831 4 6 0 -0.657326 1.456171 -0.153718 5 1 0 -0.921868 1.749865 0.866607 6 6 0 -0.234761 0.056655 -0.288049 7 6 0 0.270396 -0.493899 -1.393941 8 1 0 -0.362498 -0.540705 0.620128 9 1 0 0.574806 -1.528900 -1.451313 10 1 0 0.418376 0.043144 -2.319972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080591 0.000000 3 H 1.080667 1.802359 0.000000 4 C 1.335414 2.127281 2.135941 0.000000 5 H 2.112933 2.480719 3.099048 1.094213 0.000000 6 C 2.490082 3.480371 2.801907 1.468077 2.161551 7 C 3.013727 4.092738 2.821574 2.490299 3.400889 8 H 3.401147 4.285935 3.856015 2.161776 2.370729 9 H 4.092560 5.171548 3.857873 3.480309 4.285217 10 H 2.819890 3.856430 2.259470 2.801149 3.855313 6 7 8 9 10 6 C 0.000000 7 C 1.334650 0.000000 8 H 1.094505 2.111686 0.000000 9 H 2.126633 1.080363 2.479099 0.000000 10 H 2.134357 1.080669 3.097552 1.802876 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 -1.506740 -0.509408 0.019793 2 1 0 -2.585806 -0.467687 -0.019628 3 1 0 -1.125779 -1.517086 0.105195 4 6 0 -0.733474 0.578317 -0.027569 5 1 0 -1.179761 1.574213 -0.107070 6 6 0 0.733587 0.577509 0.027032 7 6 0 1.506719 -0.509374 -0.020306 8 1 0 1.180919 1.572893 0.110978 9 1 0 2.585607 -0.467721 0.017802 10 1 0 1.124266 -1.516880 -0.100973 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7338637 5.8554857 4.5720649 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 70.7001136300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000009 0.000151 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000027 -0.000245 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) = 0.468839015579E-01 A.U. after 7 cycles NFock= 6 Conv=0.75D-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 -0.000288417 0.000088331 0.000199619 2 1 0.000070437 -0.000076830 0.000104266 3 1 0.000098584 -0.000185283 0.000090424 4 6 -0.000144852 0.000259337 -0.000536812 5 1 0.000116999 0.000272831 0.000126176 6 6 -0.000326805 -0.000031206 0.000533276 7 6 0.000278077 -0.000295539 -0.000663671 8 1 0.000089150 -0.000105212 0.000091333 9 1 -0.000069536 -0.000055846 0.000027521 10 1 0.000176362 0.000129418 0.000027868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663671 RMS 0.000242709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741270 RMS 0.000198681 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 10 11 13 12 15 14 16 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00506 0.01762 0.02227 0.02476 Eigenvalues --- 0.03615 0.04614 0.14779 0.15763 0.15991 Eigenvalues --- 0.16025 0.16060 0.16263 0.21318 0.21729 Eigenvalues --- 0.29815 0.31223 0.31509 0.31812 0.31854 Eigenvalues --- 0.31858 0.31880 0.39735 0.80846 RFO step: Lambda=-3.58745134D-05 EMin= 1.65926592D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.03427632 RMS(Int)= 0.00052625 Iteration 2 RMS(Cart)= 0.00080500 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04202 -0.00008 0.00000 -0.00100 -0.00100 2.04102 R2 2.04216 -0.00002 0.00000 0.00060 0.00060 2.04276 R3 2.52357 -0.00040 0.00000 0.00030 0.00030 2.52387 R4 2.06776 0.00016 0.00000 0.00126 0.00126 2.06902 R5 2.77426 0.00038 0.00000 -0.00251 -0.00251 2.77176 R6 2.52212 0.00074 0.00000 0.00289 0.00289 2.52501 R7 2.06831 0.00012 0.00000 -0.00005 -0.00005 2.06826 R8 2.04159 0.00003 0.00000 0.00090 0.00090 2.04249 R9 2.04217 0.00006 0.00000 -0.00008 -0.00008 2.04209 A1 1.97242 0.00022 0.00000 0.00271 0.00271 1.97513 A2 2.14777 0.00000 0.00000 -0.00026 -0.00026 2.14751 A3 2.16299 -0.00023 0.00000 -0.00246 -0.00246 2.16054 A4 2.10336 -0.00019 0.00000 -0.00085 -0.00085 2.10251 A5 2.18570 0.00000 0.00000 -0.00093 -0.00093 2.18477 A6 1.99411 0.00019 0.00000 0.00177 0.00177 1.99588 A7 2.18708 -0.00016 0.00000 -0.00229 -0.00229 2.18479 A8 1.99410 0.00016 0.00000 0.00103 0.00103 1.99514 A9 2.10200 0.00000 0.00000 0.00125 0.00125 2.10325 A10 2.14818 -0.00003 0.00000 -0.00044 -0.00045 2.14773 A11 2.16140 -0.00004 0.00000 -0.00083 -0.00084 2.16056 A12 1.97360 0.00007 0.00000 0.00127 0.00127 1.97487 D1 0.00319 0.00001 0.00000 -0.00197 -0.00197 0.00122 D2 3.13761 0.00009 0.00000 -0.00317 -0.00317 3.13445 D3 -3.13362 -0.00009 0.00000 -0.00064 -0.00064 -3.13426 D4 0.00081 -0.00001 0.00000 -0.00184 -0.00184 -0.00103 D5 0.13970 0.00012 0.00000 0.06412 0.06412 0.20383 D6 -3.00434 0.00005 0.00000 0.06377 0.06377 -2.94056 D7 -3.00866 0.00019 0.00000 0.06298 0.06298 -2.94568 D8 0.13048 0.00012 0.00000 0.06263 0.06263 0.19311 D9 3.13608 0.00002 0.00000 -0.00075 -0.00075 3.13533 D10 -0.00462 0.00013 0.00000 0.00547 0.00547 0.00085 D11 -0.00292 0.00010 0.00000 -0.00038 -0.00038 -0.00330 D12 3.13956 0.00021 0.00000 0.00585 0.00585 -3.13778 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.092303 0.001800 NO RMS Displacement 0.034280 0.001200 NO Predicted change in Energy=-1.823420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750344 2.332072 -1.157108 2 1 0 -1.055547 3.358479 -1.016125 3 1 0 -0.545089 2.087463 -2.189852 4 6 0 -0.646317 1.458645 -0.152093 5 1 0 -0.874494 1.763732 0.874364 6 6 0 -0.245289 0.054621 -0.290843 7 6 0 0.280934 -0.490528 -1.391422 8 1 0 -0.407882 -0.551203 0.606052 9 1 0 0.569873 -1.530144 -1.454077 10 1 0 0.467221 0.057940 -2.303692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080063 0.000000 3 H 1.080983 1.803797 0.000000 4 C 1.335572 2.126826 2.134976 0.000000 5 H 2.113126 2.479908 3.098827 1.094877 0.000000 6 C 2.488429 3.478222 2.797957 1.466751 2.162098 7 C 3.014218 4.091685 2.822383 2.488977 3.398601 8 H 3.396953 4.282119 3.846877 2.161278 2.376688 9 H 4.092417 5.170341 3.856370 3.479531 4.284560 10 H 2.822906 3.856191 2.270836 2.798449 3.848372 6 7 8 9 10 6 C 0.000000 7 C 1.336178 0.000000 8 H 1.094477 2.113776 0.000000 9 H 2.128164 1.080838 2.481625 0.000000 10 H 2.135238 1.080628 3.098946 1.803993 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 -1.506569 -0.509116 0.029329 2 1 0 -2.584406 -0.468825 -0.027057 3 1 0 -1.124393 -1.512744 0.152605 4 6 0 -0.732570 0.577079 -0.040366 5 1 0 -1.178655 1.569899 -0.158997 6 6 0 0.732009 0.577596 0.039412 7 6 0 1.507084 -0.508657 -0.029015 8 1 0 1.176272 1.570326 0.161879 9 1 0 2.585640 -0.467874 0.028138 10 1 0 1.125822 -1.512196 -0.152732 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7263811 5.8535638 4.5775830 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 70.7001261752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000026 -0.000211 Ang= 0.02 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) = 0.468484138692E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000204227 -0.000375552 0.000198724 2 1 0.000078658 0.000150757 0.000009575 3 1 -0.000037020 0.000021894 0.000140892 4 6 -0.000353414 0.001352628 -0.000176069 5 1 0.000170491 0.000062340 -0.000116810 6 6 0.000494125 -0.001575249 -0.001231369 7 6 -0.000021466 0.000239029 0.001163108 8 1 0.000080893 -0.000152337 -0.000043105 9 1 -0.000236707 0.000250915 0.000015327 10 1 0.000028668 0.000025577 0.000039727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575249 RMS 0.000519974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304084 RMS 0.000343380 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 13 12 15 14 16 17 DE= -3.55D-05 DEPred=-1.82D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.2613D-01 3.8180D-01 Trust test= 1.95D+00 RLast= 1.27D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00638 0.01775 0.02231 0.02536 Eigenvalues --- 0.03796 0.04605 0.15331 0.15829 0.16022 Eigenvalues --- 0.16046 0.16203 0.16443 0.21618 0.21770 Eigenvalues --- 0.31083 0.31492 0.31786 0.31830 0.31855 Eigenvalues --- 0.31859 0.37937 0.77505 5.44808 Eigenvalue 1 is 2.23D-06 Eigenvector: D5 D6 D7 D8 D12 1 0.50607 0.50110 0.49579 0.49082 0.03837 D10 D2 R6 A1 R5 1 0.03311 -0.02208 0.02077 0.02054 -0.01893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.05593533D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33084 -0.33084 Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.11348911 RMS(Int)= 0.12582233 Iteration 2 RMS(Cart)= 0.10948097 RMS(Int)= 0.05621592 Iteration 3 RMS(Cart)= 0.08885334 RMS(Int)= 0.00314767 Iteration 4 RMS(Cart)= 0.00442098 RMS(Int)= 0.00008977 Iteration 5 RMS(Cart)= 0.00000706 RMS(Int)= 0.00008971 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04102 0.00012 -0.00013 -0.00853 -0.00866 2.03237 R2 2.04276 -0.00015 0.00008 0.00513 0.00521 2.04797 R3 2.52387 -0.00038 0.00004 0.00292 0.00296 2.52682 R4 2.06902 -0.00013 0.00017 0.01079 0.01096 2.07998 R5 2.77176 0.00126 -0.00033 -0.02040 -0.02073 2.75102 R6 2.52501 -0.00130 0.00038 0.02293 0.02332 2.54833 R7 2.06826 0.00004 -0.00001 -0.00050 -0.00050 2.06776 R8 2.04249 -0.00031 0.00012 0.00743 0.00755 2.05004 R9 2.04209 -0.00002 -0.00001 -0.00083 -0.00084 2.04125 A1 1.97513 -0.00001 0.00036 0.02316 0.02350 1.99863 A2 2.14751 0.00004 -0.00003 -0.00222 -0.00227 2.14524 A3 2.16054 -0.00003 -0.00032 -0.02100 -0.02135 2.13919 A4 2.10251 -0.00013 -0.00011 -0.00718 -0.00731 2.09520 A5 2.18477 0.00013 -0.00012 -0.00777 -0.00791 2.17685 A6 1.99588 0.00000 0.00023 0.01488 0.01510 2.01098 A7 2.18479 0.00008 -0.00030 -0.01960 -0.01991 2.16488 A8 1.99514 0.00014 0.00014 0.00905 0.00917 2.00431 A9 2.10325 -0.00022 0.00017 0.01053 0.01069 2.11394 A10 2.14773 -0.00005 -0.00006 -0.00402 -0.00437 2.14337 A11 2.16056 0.00000 -0.00011 -0.00728 -0.00768 2.15288 A12 1.97487 0.00005 0.00017 0.01105 0.01092 1.98579 D1 0.00122 0.00008 -0.00026 -0.01121 -0.01150 -0.01028 D2 3.13445 0.00012 -0.00042 -0.02225 -0.02263 3.11181 D3 -3.13426 -0.00001 -0.00008 0.00114 0.00103 -3.13323 D4 -0.00103 0.00003 -0.00024 -0.00989 -0.01011 -0.01114 D5 0.20383 0.00020 0.00848 0.55916 0.56766 0.77149 D6 -2.94056 0.00010 0.00843 0.55059 0.55905 -2.38151 D7 -2.94568 0.00024 0.00832 0.54863 0.55692 -2.38876 D8 0.19311 0.00014 0.00828 0.54006 0.54831 0.74142 D9 3.13533 0.00008 -0.00010 -0.01097 -0.01107 3.12426 D10 0.00085 -0.00001 0.00072 0.03583 0.03655 0.03740 D11 -0.00330 0.00018 -0.00005 -0.00189 -0.00193 -0.00523 D12 -3.13778 0.00009 0.00077 0.04491 0.04568 -3.09210 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.840515 0.001800 NO RMS Displacement 0.302182 0.001200 NO Predicted change in Energy=-3.098822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872249 2.323316 -1.154848 2 1 0 -1.052975 3.370419 -0.988792 3 1 0 -0.989870 2.004382 -2.183894 4 6 0 -0.549003 1.476913 -0.171463 5 1 0 -0.447915 1.844527 0.861074 6 6 0 -0.330807 0.048125 -0.345386 7 6 0 0.385829 -0.488789 -1.353678 8 1 0 -0.788773 -0.583518 0.421810 9 1 0 0.548894 -1.556471 -1.455321 10 1 0 0.889938 0.102173 -2.104299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075482 0.000000 3 H 1.083739 1.816125 0.000000 4 C 1.337136 2.123059 2.126610 0.000000 5 H 2.115003 2.473145 3.096950 1.100677 0.000000 6 C 2.474849 3.460221 2.764311 1.455779 2.167099 7 C 3.087107 4.134826 2.966094 2.477000 3.323344 8 H 3.307946 4.206331 3.677957 2.157508 2.490892 9 H 4.142786 5.201719 3.946934 3.472044 4.233923 10 H 2.990023 3.962410 2.675521 2.774224 3.690405 6 7 8 9 10 6 C 0.000000 7 C 1.348516 0.000000 8 H 1.094211 2.130967 0.000000 9 H 2.140224 1.084835 2.501922 0.000000 10 H 2.141708 1.080183 3.109578 1.813446 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 -1.538734 -0.482740 0.101749 2 1 0 -2.592709 -0.449804 -0.109704 3 1 0 -1.199557 -1.407326 0.554065 4 6 0 -0.714516 0.539124 -0.152008 5 1 0 -1.105194 1.462714 -0.605706 6 6 0 0.709501 0.550687 0.150210 7 6 0 1.541979 -0.481031 -0.096837 8 1 0 1.077633 1.480610 0.594081 9 1 0 2.603829 -0.444954 0.122340 10 1 0 1.226617 -1.397482 -0.573764 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4159614 5.5987625 4.6147433 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 70.5750508959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000574 0.003294 -0.001511 Ang= 0.42 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) = 0.470211423348E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.000734662 -0.006161901 0.001002727 2 1 -0.000017622 0.002021149 -0.000888982 3 1 -0.000113120 0.001708267 0.000756201 4 6 -0.002098318 0.013008306 0.002008888 5 1 -0.000012302 -0.002205272 -0.001888374 6 6 0.010895384 -0.015355940 -0.014909485 7 6 -0.006638783 0.004383348 0.015364506 8 1 -0.000009667 -0.000112285 -0.000791636 9 1 -0.001116801 0.003021844 -0.000198424 10 1 -0.001623433 -0.000307517 -0.000455420 ------------------------------------------------------------------- Cartesian Forces: Max 0.015364506 RMS 0.006121367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018809429 RMS 0.003773173 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 11 13 12 15 14 16 18 17 DE= 1.73D-04 DEPred=-3.10D-04 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.12D+00 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54350. Iteration 1 RMS(Cart)= 0.11062339 RMS(Int)= 0.03658802 Iteration 2 RMS(Cart)= 0.05655269 RMS(Int)= 0.00136433 Iteration 3 RMS(Cart)= 0.00205632 RMS(Int)= 0.00002234 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00002233 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 0.00183 0.00471 0.00000 0.00471 2.03707 R2 2.04797 -0.00121 -0.00283 0.00000 -0.00283 2.04514 R3 2.52682 -0.00233 -0.00161 0.00000 -0.00161 2.52521 R4 2.07998 -0.00251 -0.00596 0.00000 -0.00596 2.07402 R5 2.75102 0.00856 0.01127 0.00000 0.01127 2.76229 R6 2.54833 -0.01881 -0.01267 0.00000 -0.01267 2.53565 R7 2.06776 -0.00049 0.00027 0.00000 0.00027 2.06803 R8 2.05004 -0.00312 -0.00410 0.00000 -0.00410 2.04594 R9 2.04125 -0.00061 0.00046 0.00000 0.00046 2.04171 A1 1.99863 -0.00173 -0.01277 0.00000 -0.01277 1.98586 A2 2.14524 0.00055 0.00123 0.00000 0.00124 2.14647 A3 2.13919 0.00119 0.01160 0.00000 0.01161 2.15080 A4 2.09520 0.00186 0.00397 0.00000 0.00397 2.09918 A5 2.17685 -0.00070 0.00430 0.00000 0.00431 2.18116 A6 2.01098 -0.00116 -0.00821 0.00000 -0.00820 2.00278 A7 2.16488 0.00030 0.01082 0.00000 0.01082 2.17571 A8 2.00431 0.00031 -0.00498 0.00000 -0.00498 1.99932 A9 2.11394 -0.00061 -0.00581 0.00000 -0.00581 2.10813 A10 2.14337 0.00015 0.00237 0.00000 0.00245 2.14581 A11 2.15288 -0.00011 0.00418 0.00000 0.00425 2.15713 A12 1.98579 0.00005 -0.00594 0.00000 -0.00586 1.97993 D1 -0.01028 0.00036 0.00625 0.00000 0.00626 -0.00402 D2 3.11181 0.00053 0.01230 0.00000 0.01229 3.12411 D3 -3.13323 -0.00015 -0.00056 0.00000 -0.00055 -3.13378 D4 -0.01114 0.00001 0.00549 0.00000 0.00548 -0.00565 D5 0.77149 -0.00025 -0.30853 0.00000 -0.30853 0.46296 D6 -2.38151 -0.00011 -0.30384 0.00000 -0.30385 -2.68537 D7 -2.38876 -0.00006 -0.30269 0.00000 -0.30268 -2.69144 D8 0.74142 0.00008 -0.29801 0.00000 -0.29800 0.44342 D9 3.12426 0.00078 0.00601 0.00000 0.00601 3.13028 D10 0.03740 -0.00128 -0.01986 0.00000 -0.01986 0.01753 D11 -0.00523 0.00062 0.00105 0.00000 0.00105 -0.00418 D12 -3.09210 -0.00144 -0.02483 0.00000 -0.02483 -3.11693 Item Value Threshold Converged? Maximum Force 0.018809 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.461763 0.001800 NO RMS Displacement 0.165751 0.001200 NO Predicted change in Energy=-2.284956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804544 2.322122 -1.160874 2 1 0 -1.052285 3.360189 -1.009005 3 1 0 -0.745516 2.035453 -2.202787 4 6 0 -0.602436 1.467553 -0.153638 5 1 0 -0.681693 1.809331 0.886298 6 6 0 -0.285527 0.049081 -0.309182 7 6 0 0.328310 -0.483018 -1.377138 8 1 0 -0.585376 -0.579120 0.535252 9 1 0 0.558911 -1.537672 -1.458913 10 1 0 0.663223 0.097158 -2.224809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077972 0.000000 3 H 1.082241 1.809461 0.000000 4 C 1.336286 2.125109 2.131195 0.000000 5 H 2.113992 2.476828 3.098008 1.097525 0.000000 6 C 2.482232 3.470030 2.782626 1.461742 2.164394 7 C 3.032976 4.100220 2.859632 2.483540 3.376109 8 H 3.367801 4.256864 3.789260 2.159568 2.416031 9 H 4.104369 5.175656 3.875835 3.476183 4.271012 10 H 2.869976 3.881819 2.396251 2.787405 3.797278 6 7 8 9 10 6 C 0.000000 7 C 1.341810 0.000000 8 H 1.094356 2.121625 0.000000 9 H 2.133715 1.082663 2.490965 0.000000 10 H 2.138239 1.080425 3.103915 1.808355 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 -1.514097 -0.502288 0.065692 2 1 0 -2.583932 -0.466425 -0.061543 3 1 0 -1.140034 -1.479395 0.342434 4 6 0 -0.726571 0.565753 -0.091631 5 1 0 -1.158977 1.536405 -0.366262 6 6 0 0.723825 0.571298 0.090058 7 6 0 1.516144 -0.500728 -0.063059 8 1 0 1.144123 1.543959 0.363727 9 1 0 2.590081 -0.462808 0.068773 10 1 0 1.152932 -1.475943 -0.353491 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8688492 5.7858500 4.5972791 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 70.6673743611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000652 -0.000739 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000395 -0.002974 0.000781 Ang= -0.36 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) = 0.467472266459E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.000209412 -0.002789640 0.000405930 2 1 0.000054299 0.001014291 -0.000390353 3 1 -0.000306357 0.000805730 0.000424479 4 6 -0.001187660 0.006178361 0.000955893 5 1 0.000248103 -0.000907079 -0.000998124 6 6 0.004493815 -0.007503698 -0.007698830 7 6 -0.002209728 0.002155401 0.007824021 8 1 0.000031254 -0.000199065 -0.000436170 9 1 -0.000746386 0.001475610 -0.000068424 10 1 -0.000586751 -0.000229911 -0.000018422 ------------------------------------------------------------------- Cartesian Forces: Max 0.007824021 RMS 0.002957242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009127539 RMS 0.001848042 Search for a local minimum. Step number 19 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 15 17 19 ITU= 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00614 0.01561 0.02067 0.02461 Eigenvalues --- 0.03792 0.04451 0.15280 0.15756 0.16044 Eigenvalues --- 0.16070 0.16218 0.16348 0.21547 0.22522 Eigenvalues --- 0.31008 0.31476 0.31779 0.31823 0.31855 Eigenvalues --- 0.31860 0.39374 0.78751 5.80790 RFO step: Lambda=-3.60309639D-05 EMin= 4.23967740D-04 Quartic linear search produced a step of 0.03464. Iteration 1 RMS(Cart)= 0.03134349 RMS(Int)= 0.00045229 Iteration 2 RMS(Cart)= 0.00062858 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03707 0.00091 -0.00014 -0.00028 -0.00042 2.03665 R2 2.04514 -0.00064 0.00008 0.00018 0.00027 2.04540 R3 2.52521 -0.00095 0.00005 -0.00065 -0.00060 2.52461 R4 2.07402 -0.00125 0.00017 0.00085 0.00103 2.07505 R5 2.76229 0.00443 -0.00033 0.00168 0.00135 2.76365 R6 2.53565 -0.00913 0.00037 -0.00043 -0.00006 2.53559 R7 2.06803 -0.00023 -0.00001 0.00035 0.00034 2.06837 R8 2.04594 -0.00159 0.00012 -0.00004 0.00008 2.04601 R9 2.04171 -0.00029 -0.00001 0.00005 0.00004 2.04174 A1 1.98586 -0.00084 0.00037 0.00237 0.00274 1.98860 A2 2.14647 0.00023 -0.00004 0.00070 0.00066 2.14713 A3 2.15080 0.00061 -0.00034 -0.00305 -0.00338 2.14741 A4 2.09918 0.00062 -0.00012 0.00144 0.00132 2.10050 A5 2.18116 -0.00005 -0.00012 -0.00343 -0.00355 2.17761 A6 2.00278 -0.00056 0.00024 0.00203 0.00227 2.00505 A7 2.17571 0.00036 -0.00031 -0.00462 -0.00494 2.17077 A8 1.99932 0.00021 0.00015 0.00204 0.00219 2.00151 A9 2.10813 -0.00057 0.00017 0.00259 0.00276 2.11090 A10 2.14581 0.00000 -0.00007 -0.00010 -0.00017 2.14564 A11 2.15713 0.00001 -0.00012 -0.00156 -0.00168 2.15544 A12 1.97993 0.00001 0.00018 0.00153 0.00170 1.98162 D1 -0.00402 0.00025 -0.00018 -0.00391 -0.00409 -0.00811 D2 3.12411 0.00025 -0.00036 0.00013 -0.00023 3.12388 D3 -3.13378 0.00010 0.00002 -0.00639 -0.00637 -3.14015 D4 -0.00565 0.00010 -0.00016 -0.00235 -0.00251 -0.00816 D5 0.46296 0.00025 0.00898 0.04526 0.05424 0.51720 D6 -2.68537 0.00017 0.00884 0.04776 0.05659 -2.62877 D7 -2.69144 0.00026 0.00881 0.04910 0.05791 -2.63353 D8 0.44342 0.00018 0.00867 0.05160 0.06026 0.50368 D9 3.13028 0.00035 -0.00017 0.00465 0.00448 3.13475 D10 0.01753 -0.00051 0.00058 0.01050 0.01108 0.02862 D11 -0.00418 0.00043 -0.00003 0.00202 0.00198 -0.00220 D12 -3.11693 -0.00044 0.00072 0.00787 0.00859 -3.10834 Item Value Threshold Converged? Maximum Force 0.009128 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.086306 0.001800 NO RMS Displacement 0.031350 0.001200 NO Predicted change in Energy=-1.972741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816828 2.318579 -1.161141 2 1 0 -1.051049 3.359770 -1.010795 3 1 0 -0.787273 2.020826 -2.201342 4 6 0 -0.593560 1.469757 -0.153934 5 1 0 -0.636022 1.819439 0.886102 6 6 0 -0.294061 0.047163 -0.313033 7 6 0 0.337016 -0.480230 -1.373205 8 1 0 -0.624058 -0.584977 0.517334 9 1 0 0.552451 -1.537382 -1.464106 10 1 0 0.706451 0.108132 -2.200676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077749 0.000000 3 H 1.082382 1.811009 0.000000 4 C 1.335969 2.125008 2.129104 0.000000 5 H 2.114954 2.478525 3.097700 1.098069 0.000000 6 C 2.480303 3.468900 2.775664 1.462459 2.166985 7 C 3.034742 4.099228 2.864457 2.480936 3.367455 8 H 3.359327 4.251886 3.769357 2.161820 2.432561 9 H 4.103066 5.172892 3.872883 3.474591 4.266638 10 H 2.878731 3.883012 2.426852 2.780865 3.776110 6 7 8 9 10 6 C 0.000000 7 C 1.341778 0.000000 8 H 1.094536 2.123387 0.000000 9 H 2.133621 1.082703 2.493462 0.000000 10 H 2.137274 1.080444 3.104551 1.809411 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 -1.514838 -0.499971 0.074082 2 1 0 -2.582643 -0.468836 -0.068623 3 1 0 -1.140886 -1.468038 0.381581 4 6 0 -0.725420 0.563267 -0.102432 5 1 0 -1.152417 1.525696 -0.414136 6 6 0 0.722853 0.569578 0.100671 7 6 0 1.516475 -0.498763 -0.070143 8 1 0 1.137037 1.535031 0.407855 9 1 0 2.588084 -0.466213 0.080992 10 1 0 1.156407 -1.462307 -0.400739 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8899757 5.7741214 4.6087769 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 70.6690825966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000166 -0.000038 Ang= 0.02 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) = 0.467195040695E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362986 -0.002853953 0.000294457 2 1 0.000006034 0.001054352 -0.000481031 3 1 -0.000505885 0.001020115 0.000329851 4 6 -0.000660478 0.006013677 0.001653003 5 1 0.000017362 -0.001246921 -0.001287284 6 6 0.004289078 -0.007208364 -0.007799796 7 6 -0.002050376 0.001997623 0.008295840 8 1 0.000033179 0.000028060 -0.000626290 9 1 -0.000679491 0.001549733 -0.000131464 10 1 -0.000812409 -0.000354322 -0.000247284 ------------------------------------------------------------------- Cartesian Forces: Max 0.008295840 RMS 0.002977626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009176569 RMS 0.001863971 Search for a local minimum. Step number 20 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 18 19 20 DE= -2.77D-05 DEPred=-1.97D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.0607D-01 3.4856D-01 Trust test= 1.41D+00 RLast= 1.16D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00703 0.01536 0.02244 0.02703 Eigenvalues --- 0.03924 0.04573 0.15615 0.15819 0.16046 Eigenvalues --- 0.16065 0.16223 0.16684 0.21102 0.22142 Eigenvalues --- 0.31282 0.31476 0.31801 0.31832 0.31859 Eigenvalues --- 0.33019 0.37621 0.78097 2.99096 RFO step: Lambda=-7.33359153D-05 EMin= 7.64974711D-04 Quartic linear search produced a step of 0.77563. Iteration 1 RMS(Cart)= 0.04457428 RMS(Int)= 0.00095055 Iteration 2 RMS(Cart)= 0.00138568 RMS(Int)= 0.00002885 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03665 0.00095 -0.00033 0.00019 -0.00013 2.03652 R2 2.04540 -0.00061 0.00021 -0.00017 0.00004 2.04544 R3 2.52461 -0.00058 -0.00047 -0.00431 -0.00477 2.51984 R4 2.07505 -0.00162 0.00080 -0.00106 -0.00026 2.07479 R5 2.76365 0.00409 0.00105 0.00347 0.00452 2.76816 R6 2.53559 -0.00918 -0.00005 0.00087 0.00083 2.53642 R7 2.06837 -0.00050 0.00026 -0.00022 0.00005 2.06842 R8 2.04601 -0.00164 0.00006 -0.00072 -0.00066 2.04535 R9 2.04174 -0.00028 0.00003 0.00061 0.00064 2.04239 A1 1.98860 -0.00108 0.00213 0.00150 0.00363 1.99223 A2 2.14713 0.00017 0.00051 0.00098 0.00149 2.14862 A3 2.14741 0.00091 -0.00263 -0.00247 -0.00509 2.14232 A4 2.10050 0.00066 0.00102 0.00431 0.00533 2.10582 A5 2.17761 0.00023 -0.00276 -0.00520 -0.00796 2.16964 A6 2.00505 -0.00089 0.00176 0.00090 0.00266 2.00771 A7 2.17077 0.00086 -0.00383 -0.00530 -0.00920 2.16156 A8 2.00151 -0.00014 0.00170 0.00059 0.00221 2.00373 A9 2.11090 -0.00072 0.00214 0.00462 0.00669 2.11759 A10 2.14564 0.00003 -0.00013 0.00071 0.00052 2.14616 A11 2.15544 0.00013 -0.00131 -0.00100 -0.00236 2.15308 A12 1.98162 -0.00013 0.00132 0.00097 0.00223 1.98386 D1 -0.00811 0.00030 -0.00317 0.00868 0.00550 -0.00261 D2 3.12388 0.00014 -0.00018 0.00993 0.00976 3.13363 D3 -3.14015 0.00032 -0.00494 0.00710 0.00216 -3.13800 D4 -0.00816 0.00016 -0.00195 0.00836 0.00641 -0.00175 D5 0.51720 0.00034 0.04207 0.04842 0.09047 0.60767 D6 -2.62877 0.00020 0.04390 0.02453 0.06844 -2.56033 D7 -2.63353 0.00020 0.04492 0.04964 0.09453 -2.53900 D8 0.50368 0.00006 0.04674 0.02574 0.07250 0.57619 D9 3.13475 0.00030 0.00347 -0.00112 0.00233 3.13709 D10 0.02862 -0.00081 0.00860 -0.02645 -0.01787 0.01075 D11 -0.00220 0.00046 0.00154 0.02421 0.02576 0.02356 D12 -3.10834 -0.00066 0.00666 -0.00112 0.00556 -3.10278 Item Value Threshold Converged? Maximum Force 0.009177 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.126077 0.001800 NO RMS Displacement 0.044585 0.001200 NO Predicted change in Energy=-4.552415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833169 2.312904 -1.160362 2 1 0 -1.036880 3.361104 -1.014857 3 1 0 -0.853990 1.997321 -2.195528 4 6 0 -0.583540 1.473068 -0.155160 5 1 0 -0.574174 1.829804 0.883159 6 6 0 -0.313030 0.043080 -0.321722 7 6 0 0.355175 -0.474930 -1.364175 8 1 0 -0.678026 -0.591175 0.492256 9 1 0 0.550617 -1.534131 -1.470871 10 1 0 0.760084 0.124032 -2.167536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077680 0.000000 3 H 1.082402 1.813101 0.000000 4 C 1.333443 2.123506 2.123932 0.000000 5 H 2.115760 2.482224 3.095912 1.097932 0.000000 6 C 2.475068 3.466075 2.760950 1.464849 2.170787 7 C 3.037387 4.095729 2.874935 2.477418 3.350522 8 H 3.344979 4.245076 3.735701 2.165450 2.454532 9 H 4.100116 5.166374 3.869005 3.472845 4.257073 10 H 2.888601 3.877678 2.472899 2.770358 3.741209 6 7 8 9 10 6 C 0.000000 7 C 1.342215 0.000000 8 H 1.094560 2.127758 0.000000 9 H 2.134016 1.082353 2.500520 0.000000 10 H 2.136623 1.080784 3.107117 1.810724 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 -1.515088 -0.495488 0.085337 2 1 0 -2.578142 -0.476766 -0.090616 3 1 0 -1.142955 -1.445036 0.447924 4 6 0 -0.724512 0.558888 -0.118009 5 1 0 -1.139353 1.507369 -0.483721 6 6 0 0.720642 0.565726 0.121295 7 6 0 1.517544 -0.494519 -0.084541 8 1 0 1.124851 1.523509 0.463828 9 1 0 2.584955 -0.472339 0.093306 10 1 0 1.159127 -1.444380 -0.455211 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9333131 5.7562305 4.6301283 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 70.6800979938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 0.000309 -0.000107 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466816875555E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.000024074 -0.001008834 -0.001578109 2 1 -0.000265434 0.001070917 -0.000651007 3 1 -0.000551446 0.001423324 -0.000047143 4 6 0.000051038 0.003019839 0.003662467 5 1 -0.000089135 -0.001488848 -0.001329738 6 6 0.006333319 -0.006100299 -0.007089708 7 6 -0.004464104 0.001905593 0.008276884 8 1 -0.000312848 0.000127363 -0.001281133 9 1 -0.000135404 0.001550780 0.000091518 10 1 -0.000541912 -0.000499835 -0.000054031 ------------------------------------------------------------------- Cartesian Forces: Max 0.008276884 RMS 0.002934842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010158121 RMS 0.002076273 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -3.78D-05 DEPred=-4.55D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.7838D-01 5.0720D-01 Trust test= 8.31D-01 RLast= 1.69D-01 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.01214 0.01677 0.02232 0.02676 Eigenvalues --- 0.04192 0.04668 0.14044 0.15722 0.16045 Eigenvalues --- 0.16049 0.16212 0.16528 0.19727 0.21992 Eigenvalues --- 0.31317 0.31472 0.31809 0.31826 0.31859 Eigenvalues --- 0.33432 0.39898 0.81966 1.75329 RFO step: Lambda=-1.77878693D-04 EMin= 8.33175595D-04 Quartic linear search produced a step of -0.12567. Iteration 1 RMS(Cart)= 0.03956253 RMS(Int)= 0.00085191 Iteration 2 RMS(Cart)= 0.00099672 RMS(Int)= 0.00005357 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00005357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03652 0.00100 0.00002 0.00169 0.00170 2.03822 R2 2.04544 -0.00036 0.00000 -0.00161 -0.00161 2.04383 R3 2.51984 0.00281 0.00060 -0.00346 -0.00286 2.51699 R4 2.07479 -0.00174 0.00003 -0.00475 -0.00472 2.07007 R5 2.76816 0.00311 -0.00057 0.01335 0.01278 2.78094 R6 2.53642 -0.01016 -0.00010 -0.01011 -0.01021 2.52620 R7 2.06842 -0.00092 -0.00001 -0.00123 -0.00124 2.06718 R8 2.04535 -0.00155 0.00008 -0.00425 -0.00416 2.04119 R9 2.04239 -0.00044 -0.00008 0.00103 0.00095 2.04334 A1 1.99223 -0.00154 -0.00046 -0.00320 -0.00365 1.98858 A2 2.14862 0.00008 -0.00019 0.00177 0.00158 2.15020 A3 2.14232 0.00145 0.00064 0.00143 0.00207 2.14439 A4 2.10582 0.00043 -0.00067 0.01215 0.01148 2.11731 A5 2.16964 0.00108 0.00100 -0.01127 -0.01027 2.15937 A6 2.00771 -0.00151 -0.00033 -0.00088 -0.00121 2.00649 A7 2.16156 0.00168 0.00116 -0.00752 -0.00653 2.15503 A8 2.00373 -0.00045 -0.00028 0.00158 0.00113 2.00486 A9 2.11759 -0.00122 -0.00084 0.00669 0.00568 2.12326 A10 2.14616 0.00001 -0.00007 0.00468 0.00458 2.15074 A11 2.15308 0.00025 0.00030 -0.00386 -0.00359 2.14949 A12 1.98386 -0.00025 -0.00028 -0.00100 -0.00131 1.98255 D1 -0.00261 0.00017 -0.00069 -0.01779 -0.01848 -0.02110 D2 3.13363 -0.00015 -0.00123 -0.01858 -0.01980 3.11383 D3 -3.13800 0.00038 -0.00027 -0.01951 -0.01978 3.12541 D4 -0.00175 0.00006 -0.00081 -0.02029 -0.02110 -0.02285 D5 0.60767 0.00015 -0.01137 0.06363 0.05229 0.65996 D6 -2.56033 0.00049 -0.00860 0.09567 0.08704 -2.47329 D7 -2.53900 -0.00014 -0.01188 0.06293 0.05108 -2.48792 D8 0.57619 0.00019 -0.00911 0.09497 0.08583 0.66201 D9 3.13709 0.00011 -0.00029 0.02579 0.02552 -3.12057 D10 0.01075 -0.00027 0.00225 0.04077 0.04304 0.05379 D11 0.02356 -0.00027 -0.00324 -0.00817 -0.01143 0.01213 D12 -3.10278 -0.00065 -0.00070 0.00681 0.00609 -3.09669 Item Value Threshold Converged? Maximum Force 0.010158 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.110843 0.001800 NO RMS Displacement 0.039590 0.001200 NO Predicted change in Energy=-9.209341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846698 2.305606 -1.160020 2 1 0 -1.056151 3.354779 -1.023264 3 1 0 -0.888899 1.980397 -2.190654 4 6 0 -0.566312 1.480567 -0.152679 5 1 0 -0.515518 1.840464 0.880698 6 6 0 -0.311975 0.041050 -0.322214 7 6 0 0.360855 -0.471955 -1.357196 8 1 0 -0.724948 -0.595064 0.466102 9 1 0 0.529056 -1.530947 -1.487452 10 1 0 0.813658 0.136180 -2.128119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078581 0.000000 3 H 1.081549 1.810994 0.000000 4 C 1.331931 2.123801 2.123025 0.000000 5 H 2.119096 2.492089 3.097127 1.095433 0.000000 6 C 2.473067 3.467862 2.754083 1.471611 2.174010 7 C 3.035113 4.094302 2.875859 2.474438 3.335188 8 H 3.327609 4.234284 3.703812 2.171704 2.479425 9 H 4.088894 5.157390 3.851574 3.471407 4.250375 10 H 2.898346 3.882817 2.510727 2.759358 3.704629 6 7 8 9 10 6 C 0.000000 7 C 1.336810 0.000000 8 H 1.093906 2.125685 0.000000 9 H 2.129856 1.080149 2.502954 0.000000 10 H 2.130115 1.081287 3.103547 1.808526 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 -1.513452 -0.492936 0.095616 2 1 0 -2.578263 -0.480635 -0.075742 3 1 0 -1.140933 -1.434648 0.475295 4 6 0 -0.725792 0.556463 -0.133286 5 1 0 -1.128058 1.493899 -0.532497 6 6 0 0.722412 0.563435 0.128045 7 6 0 1.516005 -0.490092 -0.089560 8 1 0 1.113257 1.503738 0.527672 9 1 0 2.575356 -0.486728 0.121359 10 1 0 1.163601 -1.416846 -0.520975 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9623236 5.7465058 4.6513030 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 70.7042065083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000799 0.000182 -0.000056 Ang= -0.09 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) = 0.466436497734E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 -0.000306120 0.000824914 -0.001778273 2 1 0.000146868 0.000799163 -0.000541465 3 1 -0.000975480 0.000997497 -0.000414804 4 6 0.001751734 -0.002091891 0.003928437 5 1 -0.000609441 -0.001026724 -0.000713561 6 6 0.000663581 -0.000313128 -0.003438944 7 6 -0.000000032 0.000644470 0.004368690 8 1 0.000085741 0.000495235 -0.000652883 9 1 0.000178100 0.000297470 0.000025926 10 1 -0.000934950 -0.000627006 -0.000783123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368690 RMS 0.001487350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003930893 RMS 0.001265667 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -3.80D-05 DEPred=-9.21D-05 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.59D-01 DXMaxT set to 1.78D-01 ITU= 0 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.01555 0.01689 0.02360 0.02906 Eigenvalues --- 0.04117 0.04549 0.12936 0.15756 0.16044 Eigenvalues --- 0.16162 0.16234 0.16480 0.20830 0.23921 Eigenvalues --- 0.31337 0.31559 0.31808 0.31830 0.31862 Eigenvalues --- 0.33937 0.41607 0.82694 1.44654 RFO step: Lambda=-7.25275739D-05 EMin= 9.84874845D-04 Quartic linear search produced a step of -0.36557. Iteration 1 RMS(Cart)= 0.01814531 RMS(Int)= 0.00021823 Iteration 2 RMS(Cart)= 0.00023484 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03822 0.00068 -0.00062 0.00128 0.00065 2.03888 R2 2.04383 0.00013 0.00059 -0.00023 0.00036 2.04419 R3 2.51699 0.00393 0.00104 0.00072 0.00177 2.51875 R4 2.07007 -0.00104 0.00173 -0.00235 -0.00063 2.06944 R5 2.78094 -0.00043 -0.00467 0.00245 -0.00223 2.77872 R6 2.52620 -0.00330 0.00373 -0.00473 -0.00099 2.52521 R7 2.06718 -0.00079 0.00045 -0.00109 -0.00064 2.06655 R8 2.04119 -0.00027 0.00152 -0.00106 0.00046 2.04165 R9 2.04334 -0.00019 -0.00035 0.00027 -0.00008 2.04326 A1 1.98858 -0.00127 0.00133 -0.00204 -0.00071 1.98788 A2 2.15020 -0.00005 -0.00058 0.00155 0.00097 2.15117 A3 2.14439 0.00132 -0.00076 0.00051 -0.00025 2.14414 A4 2.11731 -0.00031 -0.00420 0.00408 -0.00012 2.11719 A5 2.15937 0.00185 0.00376 -0.00140 0.00235 2.16172 A6 2.00649 -0.00154 0.00044 -0.00265 -0.00221 2.00428 A7 2.15503 0.00256 0.00239 -0.00075 0.00162 2.15665 A8 2.00486 -0.00135 -0.00041 -0.00175 -0.00218 2.00268 A9 2.12326 -0.00121 -0.00208 0.00258 0.00049 2.12375 A10 2.15074 -0.00022 -0.00167 -0.00038 -0.00208 2.14866 A11 2.14949 0.00070 0.00131 0.00094 0.00223 2.15172 A12 1.98255 -0.00046 0.00048 -0.00029 0.00017 1.98271 D1 -0.02110 0.00048 0.00676 0.00679 0.01354 -0.00755 D2 3.11383 0.00014 0.00724 0.01370 0.02094 3.13477 D3 3.12541 0.00077 0.00723 0.00209 0.00931 3.13472 D4 -0.02285 0.00043 0.00771 0.00900 0.01672 -0.00614 D5 0.65996 0.00060 -0.01911 0.00217 -0.01696 0.64300 D6 -2.47329 0.00003 -0.03182 -0.00887 -0.04066 -2.51396 D7 -2.48792 0.00028 -0.01867 0.00871 -0.00999 -2.49791 D8 0.66201 -0.00028 -0.03138 -0.00233 -0.03369 0.62832 D9 -3.12057 -0.00045 -0.00933 -0.00787 -0.01721 -3.13779 D10 0.05379 -0.00136 -0.01573 -0.01841 -0.03416 0.01963 D11 0.01213 0.00015 0.00418 0.00387 0.00807 0.02020 D12 -3.09669 -0.00076 -0.00222 -0.00667 -0.00887 -3.10557 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.052469 0.001800 NO RMS Displacement 0.018153 0.001200 NO Predicted change in Energy=-5.561570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841892 2.307905 -1.160578 2 1 0 -1.037950 3.359978 -1.023513 3 1 0 -0.880441 1.985776 -2.192521 4 6 0 -0.576581 1.476575 -0.153089 5 1 0 -0.537608 1.831382 0.882209 6 6 0 -0.315685 0.039570 -0.323745 7 6 0 0.359953 -0.471048 -1.357398 8 1 0 -0.707098 -0.594903 0.476338 9 1 0 0.544475 -1.528806 -1.477193 10 1 0 0.785892 0.134646 -2.145307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078926 0.000000 3 H 1.081739 1.811027 0.000000 4 C 1.332867 2.125489 2.123888 0.000000 5 H 2.119585 2.493736 3.097633 1.095102 0.000000 6 C 2.474374 3.469359 2.756627 1.470433 2.171213 7 C 3.034098 4.091744 2.876107 2.474003 3.335062 8 H 3.335260 4.242652 3.716552 2.168924 2.465830 9 H 4.091774 5.158498 3.859322 3.470207 4.246003 10 H 2.888326 3.871380 2.491099 2.761528 3.714353 6 7 8 9 10 6 C 0.000000 7 C 1.336285 0.000000 8 H 1.093569 2.125213 0.000000 9 H 2.128408 1.080394 2.500979 0.000000 10 H 2.130868 1.081244 3.103914 1.808793 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 -1.514341 -0.492285 0.091663 2 1 0 -2.577393 -0.481991 -0.092450 3 1 0 -1.144407 -1.435411 0.470899 4 6 0 -0.724672 0.559163 -0.126090 5 1 0 -1.125327 1.500466 -0.516822 6 6 0 0.723665 0.562489 0.127841 7 6 0 1.514337 -0.492598 -0.089613 8 1 0 1.120903 1.510817 0.500360 9 1 0 2.577407 -0.483042 0.102851 10 1 0 1.154888 -1.431458 -0.487642 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9515473 5.7554991 4.6467273 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 70.7081293156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000387 -0.000110 0.000693 Ang= 0.09 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) = 0.465751506528E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000043579 0.000298668 -0.001105715 2 1 -0.000221619 0.000446311 -0.000409922 3 1 -0.000768847 0.001051878 -0.000283712 4 6 0.001234956 -0.000620999 0.002505898 5 1 -0.000517787 -0.000744394 -0.000595864 6 6 0.001617116 -0.000277220 -0.001946197 7 6 -0.000966723 0.000018353 0.003021772 8 1 -0.000264256 0.000049686 -0.000752179 9 1 0.000265212 0.000343710 -0.000071395 10 1 -0.000421632 -0.000565994 -0.000362685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021772 RMS 0.001014603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669303 RMS 0.001005111 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -6.85D-05 DEPred=-5.56D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 3.0000D-01 2.2868D-01 Trust test= 1.23D+00 RLast= 7.62D-02 DXMaxT set to 2.29D-01 ITU= 1 0 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.01538 0.02075 0.02359 0.02890 Eigenvalues --- 0.03915 0.05128 0.12561 0.15817 0.16043 Eigenvalues --- 0.16135 0.16230 0.16535 0.21255 0.26866 Eigenvalues --- 0.31236 0.31463 0.31806 0.31844 0.31864 Eigenvalues --- 0.33545 0.41892 0.84144 0.91800 RFO step: Lambda=-8.20600543D-05 EMin= 9.83771874D-04 Quartic linear search produced a step of 0.31415. Iteration 1 RMS(Cart)= 0.02151478 RMS(Int)= 0.00019537 Iteration 2 RMS(Cart)= 0.00029852 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03888 0.00042 0.00021 0.00069 0.00089 2.03977 R2 2.04419 -0.00002 0.00011 -0.00072 -0.00061 2.04358 R3 2.51875 0.00267 0.00056 -0.00238 -0.00182 2.51693 R4 2.06944 -0.00082 -0.00020 -0.00177 -0.00197 2.06747 R5 2.77872 0.00048 -0.00070 0.00443 0.00373 2.78244 R6 2.52521 -0.00249 -0.00031 -0.00106 -0.00137 2.52384 R7 2.06655 -0.00048 -0.00020 -0.00009 -0.00029 2.06625 R8 2.04165 -0.00028 0.00015 -0.00075 -0.00060 2.04105 R9 2.04326 -0.00022 -0.00003 0.00018 0.00015 2.04341 A1 1.98788 -0.00116 -0.00022 -0.00394 -0.00416 1.98372 A2 2.15117 -0.00019 0.00030 -0.00026 0.00004 2.15121 A3 2.14414 0.00135 -0.00008 0.00419 0.00411 2.14825 A4 2.11719 -0.00047 -0.00004 0.00296 0.00291 2.12010 A5 2.16172 0.00175 0.00074 -0.00043 0.00030 2.16202 A6 2.00428 -0.00129 -0.00069 -0.00252 -0.00322 2.00106 A7 2.15665 0.00233 0.00051 0.00256 0.00304 2.15969 A8 2.00268 -0.00095 -0.00068 -0.00224 -0.00295 1.99972 A9 2.12375 -0.00138 0.00015 -0.00027 -0.00014 2.12361 A10 2.14866 0.00002 -0.00065 0.00236 0.00166 2.15032 A11 2.15172 0.00049 0.00070 0.00018 0.00084 2.15256 A12 1.98271 -0.00050 0.00005 -0.00241 -0.00240 1.98031 D1 -0.00755 0.00019 0.00425 0.00285 0.00711 -0.00045 D2 3.13477 -0.00034 0.00658 -0.00518 0.00139 3.13616 D3 3.13472 0.00071 0.00293 0.00680 0.00973 -3.13873 D4 -0.00614 0.00018 0.00525 -0.00123 0.00402 -0.00212 D5 0.64300 0.00042 -0.00533 0.04932 0.04398 0.68698 D6 -2.51396 0.00044 -0.01277 0.05289 0.04012 -2.47384 D7 -2.49791 -0.00008 -0.00314 0.04176 0.03862 -2.45929 D8 0.62832 -0.00006 -0.01058 0.04533 0.03475 0.66308 D9 -3.13779 -0.00017 -0.00541 -0.00169 -0.00710 3.13829 D10 0.01963 -0.00050 -0.01073 -0.01220 -0.02293 -0.00330 D11 0.02020 -0.00020 0.00254 -0.00549 -0.00295 0.01725 D12 -3.10557 -0.00052 -0.00279 -0.01600 -0.01878 -3.12435 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.067608 0.001800 NO RMS Displacement 0.021580 0.001200 NO Predicted change in Energy=-4.560721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850349 2.311261 -1.158478 2 1 0 -1.036402 3.365237 -1.018407 3 1 0 -0.916217 1.992253 -2.189669 4 6 0 -0.569572 1.479691 -0.156670 5 1 0 -0.512093 1.830673 0.877966 6 6 0 -0.320054 0.039125 -0.331275 7 6 0 0.372424 -0.475595 -1.350714 8 1 0 -0.734231 -0.593171 0.458796 9 1 0 0.552797 -1.533944 -1.468714 10 1 0 0.806765 0.125547 -2.137631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079399 0.000000 3 H 1.081415 1.808697 0.000000 4 C 1.331902 2.125042 2.125080 0.000000 5 H 2.119549 2.495199 3.098356 1.094059 0.000000 6 C 2.475496 3.471070 2.761114 1.472405 2.169975 7 C 3.049375 4.104535 2.907699 2.477143 3.326898 8 H 3.326377 4.235850 3.705658 2.168563 2.469832 9 H 4.104956 5.170136 3.887395 3.473207 4.238106 10 H 2.912407 3.891724 2.540860 2.766264 3.706840 6 7 8 9 10 6 C 0.000000 7 C 1.335558 0.000000 8 H 1.093414 2.124343 0.000000 9 H 2.128422 1.080075 2.501358 0.000000 10 H 2.130753 1.081324 3.103652 1.807169 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 -1.521101 -0.488105 0.094803 2 1 0 -2.582175 -0.477076 -0.102942 3 1 0 -1.164862 -1.425418 0.499769 4 6 0 -0.724589 0.554524 -0.134231 5 1 0 -1.113899 1.491930 -0.542486 6 6 0 0.722718 0.556701 0.136464 7 6 0 1.522339 -0.487608 -0.095354 8 1 0 1.109956 1.499658 0.531980 9 1 0 2.583826 -0.475477 0.103799 10 1 0 1.170948 -1.426692 -0.500210 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1142734 5.7042477 4.6359982 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 70.6751014341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000697 -0.000006 Ang= 0.08 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) = 0.465117800041E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319486 0.001205499 -0.001675209 2 1 -0.000230013 0.000337193 -0.000285408 3 1 -0.000426156 0.000690051 -0.000291951 4 6 0.001152647 -0.002689883 0.002134698 5 1 -0.000229883 -0.000401252 -0.000197258 6 6 0.001531171 0.000749097 -0.001084571 7 6 -0.001769866 0.000307477 0.001745059 8 1 -0.000105840 -0.000010198 -0.000508784 9 1 0.000310292 0.000152404 0.000108298 10 1 0.000087136 -0.000340388 0.000055127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689883 RMS 0.000993453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293983 RMS 0.000870912 Search for a local minimum. Step number 24 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 18 19 20 21 22 23 24 DE= -6.34D-05 DEPred=-4.56D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 3.8460D-01 2.5893D-01 Trust test= 1.39D+00 RLast= 8.63D-02 DXMaxT set to 2.59D-01 ITU= 1 1 0 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01599 0.02021 0.02441 0.02825 Eigenvalues --- 0.04632 0.05179 0.11741 0.15812 0.16040 Eigenvalues --- 0.16119 0.16283 0.16437 0.21366 0.25728 Eigenvalues --- 0.30215 0.31428 0.31822 0.31843 0.31872 Eigenvalues --- 0.32516 0.48618 0.61219 0.93648 RFO step: Lambda=-6.33174770D-05 EMin= 8.55443452D-04 Quartic linear search produced a step of 0.67786. Iteration 1 RMS(Cart)= 0.04461639 RMS(Int)= 0.00078944 Iteration 2 RMS(Cart)= 0.00116413 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03977 0.00033 0.00061 0.00106 0.00167 2.04144 R2 2.04358 0.00010 -0.00041 0.00002 -0.00039 2.04319 R3 2.51693 0.00329 -0.00124 0.00409 0.00285 2.51978 R4 2.06747 -0.00033 -0.00134 -0.00107 -0.00241 2.06506 R5 2.78244 -0.00087 0.00253 -0.00307 -0.00054 2.78190 R6 2.52384 -0.00221 -0.00093 -0.00535 -0.00628 2.51756 R7 2.06625 -0.00032 -0.00020 -0.00059 -0.00079 2.06546 R8 2.04105 -0.00011 -0.00041 -0.00030 -0.00071 2.04034 R9 2.04341 -0.00019 0.00010 -0.00005 0.00005 2.04346 A1 1.98372 -0.00079 -0.00282 -0.00201 -0.00483 1.97888 A2 2.15121 -0.00008 0.00003 0.00117 0.00119 2.15241 A3 2.14825 0.00088 0.00279 0.00085 0.00364 2.15189 A4 2.12010 -0.00039 0.00197 0.00238 0.00435 2.12445 A5 2.16202 0.00132 0.00020 0.00020 0.00040 2.16242 A6 2.00106 -0.00093 -0.00218 -0.00259 -0.00477 1.99629 A7 2.15969 0.00145 0.00206 -0.00001 0.00204 2.16173 A8 1.99972 -0.00051 -0.00200 -0.00125 -0.00326 1.99646 A9 2.12361 -0.00093 -0.00010 0.00120 0.00110 2.12470 A10 2.15032 -0.00007 0.00113 -0.00073 0.00037 2.15069 A11 2.15256 0.00033 0.00057 0.00100 0.00154 2.15410 A12 1.98031 -0.00026 -0.00163 -0.00026 -0.00191 1.97840 D1 -0.00045 0.00006 0.00482 0.00063 0.00546 0.00501 D2 3.13616 -0.00027 0.00094 0.00068 0.00161 3.13778 D3 -3.13873 0.00038 0.00660 -0.00112 0.00548 -3.13325 D4 -0.00212 0.00005 0.00272 -0.00108 0.00164 -0.00048 D5 0.68698 0.00024 0.02981 0.05557 0.08538 0.77236 D6 -2.47384 0.00033 0.02719 0.05205 0.07924 -2.39460 D7 -2.45929 -0.00007 0.02618 0.05563 0.08181 -2.37748 D8 0.66308 0.00002 0.02356 0.05210 0.07568 0.73875 D9 3.13829 -0.00024 -0.00482 -0.00558 -0.01040 3.12790 D10 -0.00330 0.00011 -0.01555 0.00541 -0.01014 -0.01345 D11 0.01725 -0.00033 -0.00200 -0.00178 -0.00378 0.01347 D12 -3.12435 0.00002 -0.01273 0.00920 -0.00353 -3.12788 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.133365 0.001800 NO RMS Displacement 0.044802 0.001200 NO Predicted change in Energy=-4.373464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870277 2.316011 -1.155956 2 1 0 -1.036963 3.373533 -1.011490 3 1 0 -0.986791 1.999668 -2.183264 4 6 0 -0.555397 1.481893 -0.164450 5 1 0 -0.451561 1.828339 0.866749 6 6 0 -0.330120 0.038504 -0.346138 7 6 0 0.389414 -0.481150 -1.339657 8 1 0 -0.785347 -0.589764 0.423723 9 1 0 0.558287 -1.541174 -1.456215 10 1 0 0.861820 0.115218 -2.108098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080281 0.000000 3 H 1.081208 1.806399 0.000000 4 C 1.333412 2.127836 2.128334 0.000000 5 H 2.122377 2.501619 3.101356 1.092785 0.000000 6 C 2.476814 3.473432 2.766299 1.472117 2.165491 7 C 3.073219 4.123205 2.959741 2.475341 3.302909 8 H 3.308493 4.222661 3.679962 2.165776 2.480909 9 H 4.124175 5.186226 3.931084 3.471006 4.215397 10 H 2.958078 3.927409 2.640864 2.766599 3.675523 6 7 8 9 10 6 C 0.000000 7 C 1.332235 0.000000 8 H 1.092995 2.121643 0.000000 9 H 2.125305 1.079701 2.498940 0.000000 10 H 2.128640 1.081352 3.101657 1.805745 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 -1.534000 -0.478623 0.102279 2 1 0 -2.590817 -0.466023 -0.121300 3 1 0 -1.201931 -1.403232 0.553765 4 6 0 -0.719559 0.546520 -0.150215 5 1 0 -1.084466 1.472827 -0.600745 6 6 0 0.720922 0.544767 0.153332 7 6 0 1.532326 -0.480194 -0.103434 8 1 0 1.090822 1.474950 0.592163 9 1 0 2.590143 -0.465805 0.112367 10 1 0 1.198115 -1.407540 -0.548018 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4082984 5.6252858 4.6310401 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 70.6419052598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000229 0.001454 0.000723 Ang= -0.19 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) = 0.464691703844E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193248 0.000270475 0.000154850 2 1 -0.000184335 -0.000186506 0.000002428 3 1 -0.000134845 0.000221292 -0.000084323 4 6 0.000054055 -0.000829096 -0.000494539 5 1 -0.000108198 0.000248501 0.000217639 6 6 -0.000080663 0.001806481 0.001749935 7 6 0.000187595 -0.000840093 -0.001379153 8 1 -0.000337983 -0.000305424 -0.000130129 9 1 0.000268946 -0.000244676 -0.000061587 10 1 0.000142182 -0.000140954 0.000024878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806481 RMS 0.000597482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857360 RMS 0.000429567 Search for a local minimum. Step number 25 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 18 20 21 22 23 24 25 DE= -4.26D-05 DEPred=-4.37D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 4.3547D-01 4.8791D-01 Trust test= 9.74D-01 RLast= 1.63D-01 DXMaxT set to 4.35D-01 ITU= 1 1 1 0 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00089 0.01537 0.02122 0.02539 0.02879 Eigenvalues --- 0.04364 0.04954 0.11718 0.15837 0.15973 Eigenvalues --- 0.16052 0.16243 0.16350 0.21045 0.21496 Eigenvalues --- 0.30553 0.31443 0.31816 0.31830 0.31872 Eigenvalues --- 0.32444 0.43266 0.74900 0.87472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-1.03696339D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98393 0.01607 Iteration 1 RMS(Cart)= 0.00806171 RMS(Int)= 0.00002848 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04144 -0.00015 -0.00003 -0.00029 -0.00032 2.04112 R2 2.04319 0.00003 0.00001 -0.00013 -0.00013 2.04306 R3 2.51978 0.00017 -0.00005 -0.00042 -0.00047 2.51932 R4 2.06506 0.00027 0.00004 0.00087 0.00090 2.06597 R5 2.78190 -0.00027 0.00001 -0.00076 -0.00075 2.78114 R6 2.51756 0.00186 0.00010 0.00190 0.00200 2.51956 R7 2.06546 0.00022 0.00001 0.00072 0.00074 2.06620 R8 2.04034 0.00029 0.00001 0.00048 0.00049 2.04083 R9 2.04346 -0.00003 0.00000 -0.00026 -0.00026 2.04320 A1 1.97888 -0.00018 0.00008 -0.00134 -0.00126 1.97762 A2 2.15241 -0.00016 -0.00002 -0.00090 -0.00092 2.15149 A3 2.15189 0.00034 -0.00006 0.00222 0.00216 2.15405 A4 2.12445 -0.00054 -0.00007 -0.00230 -0.00238 2.12207 A5 2.16242 0.00068 -0.00001 0.00253 0.00252 2.16494 A6 1.99629 -0.00014 0.00008 -0.00025 -0.00018 1.99611 A7 2.16173 0.00075 -0.00003 0.00341 0.00336 2.16510 A8 1.99646 -0.00018 0.00005 -0.00040 -0.00037 1.99610 A9 2.12470 -0.00056 -0.00002 -0.00279 -0.00282 2.12188 A10 2.15069 0.00010 -0.00001 0.00073 0.00072 2.15141 A11 2.15410 0.00011 -0.00002 0.00041 0.00038 2.15448 A12 1.97840 -0.00021 0.00003 -0.00114 -0.00111 1.97729 D1 0.00501 -0.00009 -0.00009 -0.00177 -0.00186 0.00314 D2 3.13778 -0.00027 -0.00003 -0.00599 -0.00601 3.13177 D3 -3.13325 0.00016 -0.00009 0.00191 0.00182 -3.13143 D4 -0.00048 -0.00002 -0.00003 -0.00231 -0.00233 -0.00281 D5 0.77236 -0.00002 -0.00137 0.00964 0.00827 0.78062 D6 -2.39460 0.00026 -0.00127 0.01945 0.01818 -2.37641 D7 -2.37748 -0.00019 -0.00132 0.00570 0.00438 -2.37310 D8 0.73875 0.00009 -0.00122 0.01551 0.01429 0.75305 D9 3.12790 0.00001 0.00017 0.00015 0.00032 3.12821 D10 -0.01345 0.00026 0.00016 0.00346 0.00361 -0.00983 D11 0.01347 -0.00030 0.00006 -0.01040 -0.01033 0.00313 D12 -3.12788 -0.00005 0.00006 -0.00709 -0.00703 -3.13491 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.017335 0.001800 NO RMS Displacement 0.008055 0.001200 NO Predicted change in Energy=-1.225318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873048 2.318420 -1.154824 2 1 0 -1.043328 3.374637 -1.006317 3 1 0 -0.995230 2.005735 -2.182522 4 6 0 -0.551761 1.483333 -0.166526 5 1 0 -0.444938 1.830582 0.864605 6 6 0 -0.327734 0.040070 -0.347525 7 6 0 0.392658 -0.485044 -1.338967 8 1 0 -0.793403 -0.588077 0.416723 9 1 0 0.558856 -1.546037 -1.452909 10 1 0 0.870993 0.107458 -2.106534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080113 0.000000 3 H 1.081140 1.805454 0.000000 4 C 1.333165 2.126950 2.129275 0.000000 5 H 2.121169 2.498505 3.101369 1.093263 0.000000 6 C 2.477898 3.473531 2.770668 1.471718 2.165393 7 C 3.081449 4.131567 2.973516 2.478114 3.304454 8 H 3.305121 4.217891 3.677590 2.165481 2.484338 9 H 4.131977 5.194176 3.944947 3.473519 4.216637 10 H 2.972505 3.943293 2.663085 2.771442 3.678111 6 7 8 9 10 6 C 0.000000 7 C 1.333292 0.000000 8 H 1.093385 2.121274 0.000000 9 H 2.126888 1.079959 2.498362 0.000000 10 H 2.129695 1.081213 3.101743 1.805188 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 -1.537273 -0.477916 0.102647 2 1 0 -2.594211 -0.460909 -0.119241 3 1 0 -1.210460 -1.402662 0.557512 4 6 0 -0.719824 0.543817 -0.152633 5 1 0 -1.084545 1.469642 -0.605458 6 6 0 0.719737 0.543511 0.153342 7 6 0 1.537289 -0.477973 -0.103262 8 1 0 1.085252 1.469997 0.604467 9 1 0 2.594644 -0.459965 0.115798 10 1 0 1.209740 -1.404740 -0.553636 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4888811 5.5999606 4.6210270 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 70.6169373670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000354 -0.000334 Ang= -0.06 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) = 0.464543702494E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042759 0.000256470 -0.000125675 2 1 -0.000065724 -0.000006204 -0.000011199 3 1 -0.000010229 0.000068993 -0.000048725 4 6 0.000132483 -0.000829377 -0.000095932 5 1 -0.000000888 0.000099361 0.000136231 6 6 0.000048073 0.000704082 0.000241630 7 6 -0.000232146 -0.000078566 -0.000238184 8 1 -0.000020615 -0.000112331 0.000040242 9 1 0.000067726 -0.000074044 0.000016978 10 1 0.000124080 -0.000028385 0.000084636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829377 RMS 0.000228019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422645 RMS 0.000135987 Search for a local minimum. Step number 26 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 18 20 21 22 23 24 25 26 DE= -1.48D-05 DEPred=-1.23D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 7.3238D-01 8.9355D-02 Trust test= 1.21D+00 RLast= 2.98D-02 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 0 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.01642 0.02136 0.02552 0.02810 Eigenvalues --- 0.04671 0.04850 0.12020 0.14505 0.15852 Eigenvalues --- 0.16051 0.16173 0.16332 0.18140 0.21398 Eigenvalues --- 0.30539 0.31439 0.31819 0.31834 0.31866 Eigenvalues --- 0.32797 0.46642 0.74909 0.87273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-1.43250232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26813 -0.23022 -0.03791 Iteration 1 RMS(Cart)= 0.00261964 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00000 -0.00002 0.00000 -0.00002 2.04110 R2 2.04306 0.00003 -0.00005 0.00006 0.00001 2.04307 R3 2.51932 0.00037 -0.00002 0.00063 0.00061 2.51993 R4 2.06597 0.00016 0.00015 0.00057 0.00072 2.06668 R5 2.78114 -0.00042 -0.00022 -0.00157 -0.00179 2.77936 R6 2.51956 0.00015 0.00030 -0.00004 0.00026 2.51982 R7 2.06620 0.00010 0.00017 0.00034 0.00051 2.06671 R8 2.04083 0.00008 0.00010 0.00021 0.00031 2.04114 R9 2.04320 -0.00002 -0.00007 -0.00008 -0.00015 2.04305 A1 1.97762 -0.00007 -0.00052 0.00002 -0.00050 1.97712 A2 2.15149 -0.00002 -0.00020 -0.00010 -0.00031 2.15118 A3 2.15405 0.00009 0.00072 0.00009 0.00080 2.15486 A4 2.12207 -0.00018 -0.00047 -0.00113 -0.00160 2.12047 A5 2.16494 0.00025 0.00069 0.00101 0.00170 2.16663 A6 1.99611 -0.00007 -0.00023 0.00011 -0.00012 1.99599 A7 2.16510 0.00019 0.00098 0.00064 0.00162 2.16672 A8 1.99610 -0.00003 -0.00022 0.00015 -0.00007 1.99602 A9 2.12188 -0.00016 -0.00071 -0.00080 -0.00152 2.12036 A10 2.15141 -0.00001 0.00021 -0.00033 -0.00013 2.15128 A11 2.15448 0.00004 0.00016 0.00022 0.00038 2.15487 A12 1.97729 -0.00003 -0.00037 0.00010 -0.00027 1.97702 D1 0.00314 -0.00003 -0.00029 -0.00097 -0.00126 0.00189 D2 3.13177 -0.00008 -0.00155 -0.00198 -0.00354 3.12823 D3 -3.13143 0.00001 0.00070 -0.00094 -0.00025 -3.13168 D4 -0.00281 -0.00003 -0.00056 -0.00196 -0.00253 -0.00534 D5 0.78062 0.00001 0.00545 -0.00671 -0.00126 0.77936 D6 -2.37641 0.00004 0.00788 -0.00745 0.00044 -2.37598 D7 -2.37310 -0.00003 0.00427 -0.00767 -0.00340 -2.37650 D8 0.75305 0.00000 0.00670 -0.00841 -0.00171 0.75134 D9 3.12821 -0.00003 -0.00031 0.00086 0.00055 3.12876 D10 -0.00983 0.00014 0.00058 0.00402 0.00460 -0.00523 D11 0.00313 -0.00007 -0.00291 0.00163 -0.00128 0.00186 D12 -3.13491 0.00011 -0.00202 0.00480 0.00278 -3.13213 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.006665 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-2.115427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873392 2.319545 -1.154810 2 1 0 -1.046853 3.374918 -1.004076 3 1 0 -0.994297 2.009262 -2.183391 4 6 0 -0.551021 1.483170 -0.167518 5 1 0 -0.445869 1.830588 0.864130 6 6 0 -0.326449 0.040873 -0.347844 7 6 0 0.392263 -0.486422 -1.339534 8 1 0 -0.791891 -0.587286 0.416919 9 1 0 0.557585 -1.547898 -1.451824 10 1 0 0.872990 0.104327 -2.106848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080102 0.000000 3 H 1.081144 1.805148 0.000000 4 C 1.333489 2.127061 2.130026 0.000000 5 H 2.120843 2.497265 3.101626 1.093642 0.000000 6 C 2.478444 3.473539 2.773050 1.470772 2.164768 7 C 3.083741 4.134433 2.977093 2.478447 3.305622 8 H 3.305547 4.217024 3.680304 2.164804 2.483112 9 H 4.134372 5.197000 3.949293 3.473590 4.217195 10 H 2.977150 3.949515 2.668595 2.773088 3.680500 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 1.093656 2.120736 0.000000 9 H 2.127083 1.080125 2.497211 0.000000 10 H 2.129970 1.081136 3.101541 1.805099 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 -1.538463 -0.477811 0.102301 2 1 0 -2.595877 -0.457830 -0.117009 3 1 0 -1.213364 -1.404282 0.554888 4 6 0 -0.719395 0.543138 -0.152616 5 1 0 -1.084913 1.470017 -0.603554 6 6 0 0.719375 0.543134 0.152522 7 6 0 1.538482 -0.477726 -0.102323 8 1 0 1.084843 1.469823 0.603923 9 1 0 2.595833 -0.457944 0.117420 10 1 0 1.213487 -1.404192 -0.554976 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158948 5.5940977 4.6173742 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 70.6106978257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000101 -0.000028 Ang= -0.02 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) = 0.464523044867E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016830 -0.000039967 0.000074441 2 1 0.000011530 0.000010154 -0.000004901 3 1 0.000007236 -0.000000662 0.000009512 4 6 -0.000090719 0.000020112 -0.000112301 5 1 0.000019931 0.000051261 0.000039326 6 6 0.000070665 0.000018241 -0.000035666 7 6 -0.000017643 -0.000018340 -0.000007159 8 1 -0.000019894 -0.000047865 0.000026616 9 1 -0.000002114 0.000002021 0.000003078 10 1 0.000004179 0.000005045 0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112301 RMS 0.000038491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086248 RMS 0.000025274 Search for a local minimum. Step number 27 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 18 20 21 22 23 24 25 26 27 DE= -2.07D-06 DEPred=-2.12D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-03 DXNew= 7.3238D-01 2.7461D-02 Trust test= 9.77D-01 RLast= 9.15D-03 DXMaxT set to 4.35D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.01675 0.02135 0.02472 0.02847 Eigenvalues --- 0.04758 0.04865 0.12197 0.13755 0.15860 Eigenvalues --- 0.16065 0.16159 0.16348 0.18068 0.21380 Eigenvalues --- 0.30508 0.31440 0.31823 0.31837 0.31866 Eigenvalues --- 0.32569 0.47999 0.76943 0.88764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-3.66975166D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98272 0.03266 -0.02703 0.01165 Iteration 1 RMS(Cart)= 0.00039331 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04110 0.00001 -0.00002 0.00003 0.00000 2.04110 R2 2.04307 -0.00001 0.00000 0.00000 0.00000 2.04307 R3 2.51993 -0.00009 -0.00005 -0.00002 -0.00007 2.51986 R4 2.06668 0.00006 0.00003 0.00017 0.00020 2.06688 R5 2.77936 0.00005 0.00003 -0.00001 0.00001 2.77937 R6 2.51982 -0.00001 0.00010 -0.00007 0.00003 2.51984 R7 2.06671 0.00005 0.00001 0.00013 0.00015 2.06686 R8 2.04114 0.00000 0.00001 0.00000 0.00001 2.04116 R9 2.04305 0.00000 0.00000 -0.00001 -0.00001 2.04304 A1 1.97712 0.00000 0.00005 -0.00002 0.00003 1.97715 A2 2.15118 0.00001 -0.00002 0.00007 0.00004 2.15123 A3 2.15486 -0.00001 -0.00002 -0.00005 -0.00007 2.15478 A4 2.12047 -0.00004 -0.00006 -0.00021 -0.00027 2.12020 A5 2.16663 0.00001 0.00000 0.00013 0.00013 2.16676 A6 1.99599 0.00003 0.00006 0.00010 0.00015 1.99614 A7 2.16672 0.00001 0.00000 0.00006 0.00006 2.16677 A8 1.99602 0.00002 0.00003 0.00007 0.00010 1.99613 A9 2.12036 -0.00002 -0.00003 -0.00012 -0.00015 2.12021 A10 2.15128 0.00000 0.00001 -0.00005 -0.00005 2.15124 A11 2.15487 -0.00001 -0.00002 0.00000 -0.00002 2.15485 A12 1.97702 0.00001 0.00001 0.00005 0.00006 1.97708 D1 0.00189 0.00000 -0.00007 -0.00005 -0.00012 0.00177 D2 3.12823 0.00002 -0.00005 0.00078 0.00073 3.12896 D3 -3.13168 -0.00002 -0.00003 -0.00023 -0.00026 -3.13194 D4 -0.00534 0.00001 -0.00001 0.00061 0.00059 -0.00474 D5 0.77936 -0.00002 -0.00085 -0.00039 -0.00124 0.77813 D6 -2.37598 -0.00001 -0.00065 -0.00010 -0.00075 -2.37673 D7 -2.37650 0.00001 -0.00083 0.00039 -0.00044 -2.37694 D8 0.75134 0.00002 -0.00063 0.00068 0.00005 0.75139 D9 3.12876 0.00000 0.00012 -0.00010 0.00001 3.12877 D10 -0.00523 0.00001 0.00009 0.00029 0.00039 -0.00484 D11 0.00186 0.00000 -0.00009 -0.00041 -0.00051 0.00135 D12 -3.13213 0.00000 -0.00012 -0.00002 -0.00014 -3.13227 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-5.305318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0936 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0937 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2806 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2538 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4642 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4942 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.139 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3617 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1437 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.3638 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4877 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2594 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4647 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2746 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2344 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4322 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3058 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.6543 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.1336 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1634 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 43.0487 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.2647 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2995 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1063 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873392 2.319545 -1.154810 2 1 0 -1.046853 3.374918 -1.004076 3 1 0 -0.994297 2.009262 -2.183391 4 6 0 -0.551021 1.483170 -0.167518 5 1 0 -0.445869 1.830588 0.864130 6 6 0 -0.326449 0.040873 -0.347844 7 6 0 0.392263 -0.486422 -1.339534 8 1 0 -0.791891 -0.587286 0.416919 9 1 0 0.557585 -1.547898 -1.451824 10 1 0 0.872990 0.104327 -2.106848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080102 0.000000 3 H 1.081144 1.805148 0.000000 4 C 1.333489 2.127061 2.130026 0.000000 5 H 2.120843 2.497265 3.101626 1.093642 0.000000 6 C 2.478444 3.473539 2.773050 1.470772 2.164768 7 C 3.083741 4.134433 2.977093 2.478447 3.305622 8 H 3.305547 4.217024 3.680304 2.164804 2.483112 9 H 4.134372 5.197000 3.949293 3.473590 4.217195 10 H 2.977150 3.949515 2.668595 2.773088 3.680500 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 1.093656 2.120736 0.000000 9 H 2.127083 1.080125 2.497211 0.000000 10 H 2.129970 1.081136 3.101541 1.805099 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 -1.538463 -0.477811 0.102301 2 1 0 -2.595877 -0.457830 -0.117009 3 1 0 -1.213364 -1.404282 0.554888 4 6 0 -0.719395 0.543138 -0.152616 5 1 0 -1.084913 1.470017 -0.603554 6 6 0 0.719375 0.543134 0.152522 7 6 0 1.538482 -0.477726 -0.102323 8 1 0 1.084843 1.469823 0.603923 9 1 0 2.595833 -0.457944 0.117420 10 1 0 1.213487 -1.404192 -0.554976 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158948 5.5940977 4.6173742 ********************************************************************** 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 -- -1.03432 -0.94200 -0.80283 -0.68314 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53673 -0.47189 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15997 0.19577 0.21086 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94200 -0.80283 -0.68314 -0.61422 1 1 C 1S 0.36771 0.47761 0.37320 -0.22772 -0.04131 2 1PX 0.11685 0.02858 -0.10601 0.12949 0.34817 3 1PY 0.10336 0.09705 -0.13099 0.29610 -0.14085 4 1PZ -0.02205 -0.02767 0.01885 -0.11777 0.09461 5 2 H 1S 0.12212 0.21096 0.22889 -0.17459 -0.25331 6 3 H 1S 0.14532 0.17418 0.22757 -0.26513 0.14749 7 4 C 1S 0.50839 0.32410 -0.28395 0.30969 0.00229 8 1PX 0.05425 -0.22629 -0.23242 -0.14591 0.29110 9 1PY -0.08916 -0.10310 -0.23135 0.13397 -0.30513 10 1PZ 0.03981 0.01375 0.01212 -0.12967 0.11796 11 5 H 1S 0.18140 0.13800 -0.19877 0.27760 -0.26568 12 6 C 1S 0.50847 -0.32398 -0.28395 -0.30967 0.00230 13 1PX -0.05420 -0.22634 0.23243 -0.14591 -0.29107 14 1PY -0.08919 0.10310 -0.23133 -0.13395 -0.30511 15 1PZ -0.03978 0.01371 -0.01214 -0.12972 -0.11811 16 7 C 1S 0.36780 -0.47756 0.37315 0.22774 -0.04133 17 1PX -0.11688 0.02857 0.10601 0.12952 -0.34816 18 1PY 0.10337 -0.09702 -0.13101 -0.29615 -0.14081 19 1PZ 0.02207 -0.02769 -0.01883 -0.11776 -0.09474 20 8 H 1S 0.18143 -0.13796 -0.19875 -0.27761 -0.26568 21 9 H 1S 0.12215 -0.21093 0.22887 0.17461 -0.25332 22 10 H 1S 0.14534 -0.17416 0.22755 0.26517 0.14747 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53673 -0.47189 -0.43498 -0.41330 1 1 C 1S -0.01896 0.01247 0.01533 -0.00807 -0.04587 2 1PX 0.15622 0.44849 -0.19231 -0.31084 -0.14285 3 1PY 0.40264 0.07174 0.38440 0.11568 0.06735 4 1PZ -0.16600 0.15100 -0.08637 -0.12728 0.42736 5 2 H 1S -0.09502 -0.32550 0.17151 0.27256 0.01837 6 3 H 1S -0.27110 0.09225 -0.31063 -0.21700 0.04646 7 4 C 1S 0.00871 0.05358 -0.08179 0.05077 0.02535 8 1PX -0.31055 -0.04427 -0.06033 0.40074 -0.08553 9 1PY -0.30615 -0.24146 -0.20660 -0.14841 0.32681 10 1PZ 0.00002 0.24789 0.24998 0.11127 0.38963 11 5 H 1S -0.11279 -0.17846 -0.25733 -0.23385 0.14539 12 6 C 1S 0.00871 -0.05358 0.08179 0.05077 -0.02541 13 1PX 0.31057 -0.04410 -0.06054 -0.40067 -0.08566 14 1PY -0.30627 0.24117 0.20651 -0.14838 -0.32700 15 1PZ -0.00024 0.24799 0.25000 -0.11152 0.38958 16 7 C 1S -0.01895 -0.01250 -0.01536 -0.00807 0.04582 17 1PX -0.15656 0.44830 -0.19220 0.31091 -0.14296 18 1PY 0.40263 -0.07151 -0.38439 0.11579 -0.06737 19 1PZ 0.16582 0.15129 -0.08642 0.12736 0.42743 20 8 H 1S -0.11291 0.17839 0.25727 -0.23390 -0.14544 21 9 H 1S -0.09527 0.32541 -0.17142 0.27264 -0.01833 22 10 H 1S -0.27099 -0.09242 0.31058 -0.21710 -0.04652 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.15997 0.19577 1 1 C 1S 0.02271 0.02398 -0.03309 -0.00361 -0.08186 2 1PX -0.07037 -0.07661 -0.10633 0.13606 -0.01769 3 1PY 0.23503 0.23144 0.13223 -0.00092 -0.29751 4 1PZ 0.49366 0.48048 0.40989 0.03057 0.09058 5 2 H 1S -0.01046 -0.00730 0.01039 0.21656 0.08773 6 3 H 1S -0.00855 0.00158 -0.00258 -0.09534 -0.25150 7 4 C 1S -0.00557 -0.00891 0.00702 0.27177 -0.03589 8 1PX -0.07240 0.08621 0.09150 0.57614 -0.04537 9 1PY 0.11077 -0.16887 -0.21627 -0.02104 -0.35048 10 1PZ 0.41749 -0.41345 -0.49304 0.12162 0.20129 11 5 H 1S -0.06055 -0.04704 0.06005 0.05928 0.39810 12 6 C 1S -0.00554 0.00895 0.00689 -0.27180 -0.03601 13 1PX 0.07244 0.08629 -0.09153 0.57610 0.04547 14 1PY 0.11085 0.16894 -0.21643 0.02107 -0.35051 15 1PZ -0.41735 -0.41328 0.49307 0.12164 -0.20141 16 7 C 1S 0.02275 -0.02404 -0.03302 0.00365 -0.08187 17 1PX 0.07056 -0.07676 0.10647 0.13605 0.01764 18 1PY 0.23502 -0.23143 0.13233 0.00091 -0.29753 19 1PZ -0.49354 0.48034 -0.40995 0.03068 -0.09062 20 8 H 1S -0.06057 0.04703 0.06012 -0.05927 0.39826 21 9 H 1S -0.01044 0.00733 0.01033 -0.21661 0.08780 22 10 H 1S -0.00856 -0.00155 -0.00260 0.09535 -0.25157 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21446 0.21752 0.23287 0.23334 1 1 C 1S 0.07930 -0.19094 -0.09205 0.17599 0.40813 2 1PX 0.07945 -0.22787 -0.44194 -0.37015 -0.12088 3 1PY -0.18324 -0.36081 -0.12585 0.07820 0.09195 4 1PZ 0.10817 0.11580 -0.04487 -0.10364 -0.05682 5 2 H 1S 0.04505 -0.02441 -0.34959 -0.45824 -0.39475 6 3 H 1S -0.30296 -0.13257 0.13455 0.08381 -0.15120 7 4 C 1S -0.24454 0.39201 0.26554 0.04371 -0.23149 8 1PX -0.04846 -0.15207 -0.17575 0.22149 0.20574 9 1PY -0.29906 -0.22504 -0.14603 -0.12038 0.03871 10 1PZ 0.07865 0.03284 0.04454 0.08820 0.00885 11 5 H 1S 0.43671 -0.15155 -0.10845 0.14864 0.18384 12 6 C 1S 0.24451 -0.39066 0.26736 -0.04175 -0.23200 13 1PX -0.04848 -0.15116 0.17640 0.22317 -0.20409 14 1PY 0.29891 0.22442 -0.14700 0.12011 0.03958 15 1PZ 0.07875 0.03261 -0.04467 0.08841 -0.00827 16 7 C 1S -0.07926 0.19040 -0.09282 -0.17914 0.40660 17 1PX 0.07942 -0.22593 0.44303 -0.37100 0.11785 18 1PY 0.18313 0.36014 -0.12754 -0.07900 0.09150 19 1PZ 0.10812 0.11595 0.04448 -0.10427 0.05617 20 8 H 1S -0.43658 0.15088 -0.10918 -0.15026 0.18289 21 9 H 1S -0.04504 0.02296 -0.34984 0.46125 -0.39099 22 10 H 1S 0.30281 0.13320 0.13388 -0.08273 -0.15161 21 22 V V Eigenvalues -- 0.23591 0.24263 1 1 C 1S -0.20142 0.37773 2 1PX -0.07850 0.06672 3 1PY 0.30181 -0.14907 4 1PZ -0.14625 0.06877 5 2 H 1S 0.02434 -0.16856 6 3 H 1S 0.42487 -0.40826 7 4 C 1S -0.17924 0.01366 8 1PX 0.11238 0.02081 9 1PY -0.15732 0.28341 10 1PZ 0.10948 -0.08062 11 5 H 1S 0.27985 -0.20772 12 6 C 1S -0.17929 -0.01351 13 1PX -0.11233 0.02095 14 1PY -0.15710 -0.28345 15 1PZ -0.10949 -0.08069 16 7 C 1S -0.20137 -0.37803 17 1PX 0.07827 0.06676 18 1PY 0.30182 0.14911 19 1PZ 0.14625 0.06879 20 8 H 1S 0.27971 0.20763 21 9 H 1S 0.02449 0.16870 22 10 H 1S 0.42479 0.40849 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03933 1.09642 3 1PY -0.05134 -0.04586 1.06592 4 1PZ 0.00992 0.02900 -0.02950 1.04956 5 2 H 1S 0.55679 -0.79038 0.04345 -0.17563 0.85117 6 3 H 1S 0.55359 0.27006 -0.68618 0.34092 -0.00048 7 4 C 1S 0.32540 0.32355 0.38950 -0.09291 -0.01423 8 1PX -0.30043 -0.11409 -0.39588 -0.05563 -0.00119 9 1PY -0.39583 -0.40493 -0.19080 0.40251 0.00992 10 1PZ 0.09603 -0.05695 0.39994 0.79936 -0.00281 11 5 H 1S -0.00799 -0.00467 -0.02166 0.01324 -0.02232 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 0.05261 13 1PX 0.01081 0.02877 0.00660 -0.00269 -0.07808 14 1PY 0.00785 -0.00178 -0.01074 -0.03011 -0.00600 15 1PZ 0.00459 0.02120 0.01216 -0.01015 -0.01774 16 7 C 1S -0.01058 -0.01276 0.01823 0.03166 0.00386 17 1PX 0.01277 0.00769 0.00471 0.00008 -0.00206 18 1PY 0.01823 -0.00467 0.04779 0.09509 -0.00701 19 1PZ -0.03166 0.00002 -0.09509 -0.13914 0.01001 20 8 H 1S 0.03268 0.04103 0.00352 -0.07040 -0.01134 21 9 H 1S 0.00386 0.00205 -0.00700 -0.01001 0.00861 22 10 H 1S 0.00229 0.00957 -0.00111 -0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84621 7 4 C 1S 0.00427 1.10586 8 1PX 0.01145 -0.01169 0.97877 9 1PY 0.01451 0.05833 -0.02666 1.03795 10 1PZ -0.00338 -0.02519 0.00893 -0.03116 0.99014 11 5 H 1S 0.08889 0.56280 -0.27269 0.68029 -0.32769 12 6 C 1S -0.01915 0.26143 0.46080 -0.02302 0.10674 13 1PX 0.02848 -0.46077 -0.63701 0.02247 -0.18328 14 1PY 0.00012 -0.02300 -0.02243 0.09258 -0.01959 15 1PZ 0.00394 -0.10680 -0.18336 0.01958 0.18092 16 7 C 1S 0.00229 -0.00453 -0.01081 0.00785 -0.00459 17 1PX -0.00957 0.01838 0.02877 0.00176 0.02119 18 1PY -0.00111 0.00050 -0.00661 -0.01073 -0.01215 19 1PZ 0.00727 0.01515 -0.00265 0.03010 -0.01015 20 8 H 1S 0.00638 -0.02062 -0.02968 0.01343 0.01625 21 9 H 1S -0.00279 0.05261 0.07809 -0.00601 0.01772 22 10 H 1S 0.01500 -0.01915 -0.02849 0.00013 -0.00394 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02062 1.10585 13 1PX 0.02967 0.01168 0.97877 14 1PY 0.01344 0.05834 0.02664 1.03795 15 1PZ -0.01622 0.02518 0.00894 0.03117 0.99016 16 7 C 1S 0.03268 0.32542 0.30048 -0.39581 -0.09610 17 1PX -0.04104 -0.32355 -0.11404 0.40507 -0.05716 18 1PY 0.00353 0.38953 0.39596 -0.19066 -0.39995 19 1PZ 0.07037 0.09280 -0.05577 -0.40261 0.79920 20 8 H 1S -0.00237 0.56278 0.27263 0.68021 0.32795 21 9 H 1S -0.01134 -0.01423 0.00118 0.00991 0.00284 22 10 H 1S 0.00639 0.00428 -0.01145 0.01450 0.00340 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.03934 1.09642 18 1PY -0.05132 0.04585 1.06591 19 1PZ -0.00993 0.02901 0.02953 1.04960 20 8 H 1S -0.00798 0.00466 -0.02165 -0.01321 0.85877 21 9 H 1S 0.55678 0.79033 0.04336 0.17591 -0.02232 22 10 H 1S 0.55357 -0.26999 -0.68616 -0.34104 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.84621 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03795 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 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 0.85878 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03795 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 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 1.11920 17 1PX 0.00000 1.09642 18 1PY 0.00000 0.00000 1.06591 19 1PZ 0.00000 0.00000 0.00000 1.04960 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09642 3 1PY 1.06592 4 1PZ 1.04956 5 2 H 1S 0.85117 6 3 H 1S 0.84621 7 4 C 1S 1.10586 8 1PX 0.97877 9 1PY 1.03795 10 1PZ 0.99014 11 5 H 1S 0.85878 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03795 15 1PZ 0.99016 16 7 C 1S 1.11920 17 1PX 1.09642 18 1PY 1.06591 19 1PZ 1.04960 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331107 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851170 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846215 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112730 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 4.331125 0.000000 0.000000 0.000000 8 H 0.000000 0.858775 0.000000 0.000000 9 H 0.000000 0.000000 0.851164 0.000000 10 H 0.000000 0.000000 0.000000 0.846217 Mulliken charges: 1 1 C -0.331107 2 H 0.148830 3 H 0.153785 4 C -0.112721 5 H 0.141224 6 C -0.112730 7 C -0.331125 8 H 0.141225 9 H 0.148836 10 H 0.153783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028492 4 C 0.028503 6 C 0.028495 7 C -0.028506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1429 Z= 0.0007 Tot= 0.1429 N-N= 7.061069782568D+01 E-N=-1.143416525324D+02 KE=-1.311237258696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034319 -1.013628 2 O -0.941998 -0.919929 3 O -0.802835 -0.789256 4 O -0.683144 -0.673601 5 O -0.614218 -0.577696 6 O -0.544818 -0.475391 7 O -0.536730 -0.498299 8 O -0.471890 -0.460904 9 O -0.434979 -0.423331 10 O -0.413297 -0.383720 11 O -0.359006 -0.340431 12 V 0.019449 -0.241443 13 V 0.063567 -0.213489 14 V 0.159975 -0.164488 15 V 0.195774 -0.190107 16 V 0.210860 -0.215537 17 V 0.214456 -0.145368 18 V 0.217525 -0.160811 19 V 0.232869 -0.178412 20 V 0.233337 -0.205568 21 V 0.235909 -0.192295 22 V 0.242625 -0.195000 Total kinetic energy from orbitals=-1.311237258696D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C4H6|ALS15|06-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-0.8733916119,2.3195454704,-1 .1548097755|H,-1.0468527257,3.3749179325,-1.0040761698|H,-0.9942972401 ,2.0092621864,-2.1833905205|C,-0.5510211174,1.4831702008,-0.1675178927 |H,-0.4458692406,1.8305876213,0.8641302552|C,-0.3264487913,0.040873356 3,-0.3478444982|C,0.392262612,-0.4864224076,-1.3395338371|H,-0.7918913 017,-0.5872864681,0.416918589|H,0.5575854805,-1.5478977047,-1.45182428 56|H,0.8729904561,0.1043268529,-2.1068479946||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0464523|RMSD=3.195e-009|RMSF=3.849e-005|Dipole=-0.0111 586,-0.0085711,0.0544256|PG=C01 [X(C4H6)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:47:07 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8733916119,2.3195454704,-1.1548097755 H,0,-1.0468527257,3.3749179325,-1.0040761698 H,0,-0.9942972401,2.0092621864,-2.1833905205 C,0,-0.5510211174,1.4831702008,-0.1675178927 H,0,-0.4458692406,1.8305876213,0.8641302552 C,0,-0.3264487913,0.0408733563,-0.3478444982 C,0,0.392262612,-0.4864224076,-1.3395338371 H,0,-0.7918913017,-0.5872864681,0.416918589 H,0,0.5575854805,-1.5478977047,-1.4518242856 H,0,0.8729904561,0.1043268529,-2.1068479946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2806 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2538 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4642 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4942 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.139 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3617 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1437 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.3638 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4877 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2594 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4647 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2746 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1081 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.2344 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.4322 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.3058 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 44.6543 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -136.1336 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -136.1634 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 43.0487 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) 179.2647 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) -0.2995 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.1063 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4578 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 -0.873392 2.319545 -1.154810 2 1 0 -1.046853 3.374918 -1.004076 3 1 0 -0.994297 2.009262 -2.183391 4 6 0 -0.551021 1.483170 -0.167518 5 1 0 -0.445869 1.830588 0.864130 6 6 0 -0.326449 0.040873 -0.347844 7 6 0 0.392263 -0.486422 -1.339534 8 1 0 -0.791891 -0.587286 0.416919 9 1 0 0.557585 -1.547898 -1.451824 10 1 0 0.872990 0.104327 -2.106848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080102 0.000000 3 H 1.081144 1.805148 0.000000 4 C 1.333489 2.127061 2.130026 0.000000 5 H 2.120843 2.497265 3.101626 1.093642 0.000000 6 C 2.478444 3.473539 2.773050 1.470772 2.164768 7 C 3.083741 4.134433 2.977093 2.478447 3.305622 8 H 3.305547 4.217024 3.680304 2.164804 2.483112 9 H 4.134372 5.197000 3.949293 3.473590 4.217195 10 H 2.977150 3.949515 2.668595 2.773088 3.680500 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 1.093656 2.120736 0.000000 9 H 2.127083 1.080125 2.497211 0.000000 10 H 2.129970 1.081136 3.101541 1.805099 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 -1.538463 -0.477811 0.102301 2 1 0 -2.595877 -0.457830 -0.117009 3 1 0 -1.213364 -1.404282 0.554888 4 6 0 -0.719395 0.543138 -0.152616 5 1 0 -1.084913 1.470017 -0.603554 6 6 0 0.719375 0.543134 0.152522 7 6 0 1.538482 -0.477726 -0.102323 8 1 0 1.084843 1.469823 0.603923 9 1 0 2.595833 -0.457944 0.117420 10 1 0 1.213487 -1.404192 -0.554976 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158948 5.5940977 4.6173742 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907274051198 -0.902932500354 0.193319984123 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 -4.905497053730 -0.865172805437 -0.221114800984 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 -2.292925277071 -2.653707602087 1.048586429321 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 -1.359460272406 1.026381945757 -0.288401687167 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 -2.050188711216 2.777930185141 -1.140550888303 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 1.359422636124 1.026373741958 0.288224922207 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 2.907308765222 -0.902771144206 -0.193361610757 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 2.050057107228 2.777563641978 1.141249990790 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 4.905413835696 -0.865388127398 0.221891353678 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 2.293157632647 -2.653537551126 -1.048751734932 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 70.6106978257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\butadiene_min_pm6.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) = 0.464523044867E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.94D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94200 -0.80283 -0.68314 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53673 -0.47189 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15997 0.19577 0.21086 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94200 -0.80283 -0.68314 -0.61422 1 1 C 1S 0.36771 0.47761 0.37320 -0.22772 -0.04131 2 1PX 0.11685 0.02858 -0.10601 0.12949 0.34817 3 1PY 0.10336 0.09705 -0.13099 0.29610 -0.14085 4 1PZ -0.02205 -0.02767 0.01885 -0.11777 0.09461 5 2 H 1S 0.12212 0.21096 0.22889 -0.17459 -0.25331 6 3 H 1S 0.14532 0.17418 0.22757 -0.26513 0.14749 7 4 C 1S 0.50839 0.32410 -0.28395 0.30969 0.00229 8 1PX 0.05425 -0.22629 -0.23242 -0.14591 0.29110 9 1PY -0.08916 -0.10310 -0.23135 0.13397 -0.30513 10 1PZ 0.03981 0.01375 0.01212 -0.12967 0.11796 11 5 H 1S 0.18140 0.13800 -0.19877 0.27760 -0.26568 12 6 C 1S 0.50847 -0.32398 -0.28395 -0.30967 0.00230 13 1PX -0.05420 -0.22634 0.23243 -0.14591 -0.29107 14 1PY -0.08919 0.10310 -0.23133 -0.13395 -0.30511 15 1PZ -0.03978 0.01371 -0.01214 -0.12972 -0.11811 16 7 C 1S 0.36780 -0.47756 0.37315 0.22774 -0.04133 17 1PX -0.11688 0.02857 0.10601 0.12952 -0.34816 18 1PY 0.10337 -0.09702 -0.13101 -0.29615 -0.14081 19 1PZ 0.02207 -0.02769 -0.01883 -0.11776 -0.09474 20 8 H 1S 0.18143 -0.13796 -0.19875 -0.27761 -0.26568 21 9 H 1S 0.12215 -0.21093 0.22887 0.17461 -0.25332 22 10 H 1S 0.14534 -0.17416 0.22755 0.26517 0.14747 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53673 -0.47189 -0.43498 -0.41330 1 1 C 1S -0.01896 0.01247 0.01533 -0.00807 -0.04587 2 1PX 0.15622 0.44849 -0.19231 -0.31084 -0.14285 3 1PY 0.40264 0.07174 0.38440 0.11568 0.06735 4 1PZ -0.16600 0.15100 -0.08637 -0.12728 0.42736 5 2 H 1S -0.09502 -0.32550 0.17151 0.27256 0.01837 6 3 H 1S -0.27110 0.09225 -0.31063 -0.21700 0.04646 7 4 C 1S 0.00871 0.05358 -0.08179 0.05077 0.02535 8 1PX -0.31055 -0.04427 -0.06033 0.40074 -0.08553 9 1PY -0.30615 -0.24146 -0.20660 -0.14841 0.32681 10 1PZ 0.00002 0.24789 0.24998 0.11127 0.38963 11 5 H 1S -0.11279 -0.17846 -0.25733 -0.23385 0.14539 12 6 C 1S 0.00871 -0.05358 0.08179 0.05077 -0.02541 13 1PX 0.31057 -0.04410 -0.06054 -0.40067 -0.08566 14 1PY -0.30627 0.24117 0.20651 -0.14838 -0.32700 15 1PZ -0.00024 0.24799 0.25000 -0.11152 0.38958 16 7 C 1S -0.01895 -0.01250 -0.01536 -0.00807 0.04582 17 1PX -0.15656 0.44830 -0.19220 0.31091 -0.14296 18 1PY 0.40263 -0.07151 -0.38439 0.11579 -0.06737 19 1PZ 0.16582 0.15129 -0.08642 0.12736 0.42743 20 8 H 1S -0.11291 0.17839 0.25727 -0.23390 -0.14544 21 9 H 1S -0.09527 0.32541 -0.17142 0.27264 -0.01833 22 10 H 1S -0.27099 -0.09242 0.31058 -0.21710 -0.04652 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.15997 0.19577 1 1 C 1S 0.02271 0.02398 -0.03309 -0.00361 -0.08186 2 1PX -0.07037 -0.07661 -0.10633 0.13606 -0.01769 3 1PY 0.23503 0.23144 0.13223 -0.00092 -0.29751 4 1PZ 0.49366 0.48048 0.40989 0.03057 0.09058 5 2 H 1S -0.01046 -0.00730 0.01039 0.21656 0.08773 6 3 H 1S -0.00855 0.00158 -0.00258 -0.09534 -0.25150 7 4 C 1S -0.00557 -0.00891 0.00702 0.27177 -0.03589 8 1PX -0.07240 0.08621 0.09150 0.57614 -0.04537 9 1PY 0.11077 -0.16887 -0.21627 -0.02104 -0.35048 10 1PZ 0.41749 -0.41345 -0.49304 0.12162 0.20129 11 5 H 1S -0.06055 -0.04704 0.06005 0.05928 0.39810 12 6 C 1S -0.00554 0.00895 0.00689 -0.27180 -0.03601 13 1PX 0.07244 0.08629 -0.09153 0.57610 0.04547 14 1PY 0.11085 0.16894 -0.21643 0.02107 -0.35051 15 1PZ -0.41735 -0.41328 0.49307 0.12164 -0.20141 16 7 C 1S 0.02275 -0.02404 -0.03302 0.00365 -0.08187 17 1PX 0.07056 -0.07676 0.10647 0.13605 0.01764 18 1PY 0.23502 -0.23143 0.13233 0.00091 -0.29753 19 1PZ -0.49354 0.48034 -0.40995 0.03068 -0.09062 20 8 H 1S -0.06057 0.04703 0.06012 -0.05927 0.39826 21 9 H 1S -0.01044 0.00733 0.01033 -0.21661 0.08780 22 10 H 1S -0.00856 -0.00155 -0.00260 0.09535 -0.25157 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21446 0.21752 0.23287 0.23334 1 1 C 1S 0.07930 -0.19094 -0.09205 0.17599 0.40813 2 1PX 0.07945 -0.22787 -0.44194 -0.37015 -0.12088 3 1PY -0.18324 -0.36081 -0.12585 0.07820 0.09195 4 1PZ 0.10817 0.11580 -0.04487 -0.10364 -0.05682 5 2 H 1S 0.04505 -0.02441 -0.34959 -0.45824 -0.39475 6 3 H 1S -0.30296 -0.13257 0.13455 0.08381 -0.15120 7 4 C 1S -0.24454 0.39201 0.26554 0.04371 -0.23149 8 1PX -0.04846 -0.15207 -0.17575 0.22149 0.20574 9 1PY -0.29906 -0.22504 -0.14603 -0.12038 0.03871 10 1PZ 0.07865 0.03284 0.04454 0.08820 0.00885 11 5 H 1S 0.43671 -0.15155 -0.10845 0.14864 0.18384 12 6 C 1S 0.24451 -0.39066 0.26736 -0.04175 -0.23200 13 1PX -0.04848 -0.15116 0.17640 0.22317 -0.20409 14 1PY 0.29891 0.22442 -0.14700 0.12011 0.03958 15 1PZ 0.07875 0.03261 -0.04467 0.08841 -0.00827 16 7 C 1S -0.07926 0.19040 -0.09282 -0.17914 0.40660 17 1PX 0.07942 -0.22593 0.44303 -0.37100 0.11785 18 1PY 0.18313 0.36014 -0.12754 -0.07900 0.09150 19 1PZ 0.10812 0.11595 0.04448 -0.10427 0.05617 20 8 H 1S -0.43658 0.15088 -0.10918 -0.15026 0.18289 21 9 H 1S -0.04504 0.02296 -0.34984 0.46125 -0.39098 22 10 H 1S 0.30281 0.13320 0.13388 -0.08273 -0.15161 21 22 V V Eigenvalues -- 0.23591 0.24263 1 1 C 1S -0.20142 0.37773 2 1PX -0.07850 0.06672 3 1PY 0.30181 -0.14907 4 1PZ -0.14625 0.06877 5 2 H 1S 0.02434 -0.16856 6 3 H 1S 0.42487 -0.40826 7 4 C 1S -0.17924 0.01366 8 1PX 0.11238 0.02081 9 1PY -0.15732 0.28341 10 1PZ 0.10948 -0.08062 11 5 H 1S 0.27985 -0.20772 12 6 C 1S -0.17929 -0.01351 13 1PX -0.11233 0.02095 14 1PY -0.15710 -0.28345 15 1PZ -0.10949 -0.08069 16 7 C 1S -0.20137 -0.37803 17 1PX 0.07827 0.06676 18 1PY 0.30182 0.14911 19 1PZ 0.14625 0.06879 20 8 H 1S 0.27971 0.20763 21 9 H 1S 0.02449 0.16870 22 10 H 1S 0.42479 0.40849 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03933 1.09642 3 1PY -0.05134 -0.04586 1.06592 4 1PZ 0.00992 0.02900 -0.02950 1.04956 5 2 H 1S 0.55679 -0.79038 0.04345 -0.17563 0.85117 6 3 H 1S 0.55359 0.27006 -0.68618 0.34092 -0.00048 7 4 C 1S 0.32540 0.32355 0.38950 -0.09291 -0.01423 8 1PX -0.30043 -0.11409 -0.39588 -0.05563 -0.00119 9 1PY -0.39583 -0.40493 -0.19080 0.40251 0.00992 10 1PZ 0.09603 -0.05695 0.39994 0.79936 -0.00281 11 5 H 1S -0.00799 -0.00467 -0.02166 0.01324 -0.02232 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 0.05261 13 1PX 0.01081 0.02877 0.00660 -0.00269 -0.07808 14 1PY 0.00785 -0.00178 -0.01074 -0.03011 -0.00600 15 1PZ 0.00459 0.02120 0.01216 -0.01015 -0.01774 16 7 C 1S -0.01058 -0.01276 0.01823 0.03166 0.00386 17 1PX 0.01277 0.00769 0.00471 0.00008 -0.00206 18 1PY 0.01823 -0.00467 0.04779 0.09509 -0.00701 19 1PZ -0.03166 0.00002 -0.09509 -0.13914 0.01001 20 8 H 1S 0.03268 0.04103 0.00352 -0.07040 -0.01134 21 9 H 1S 0.00386 0.00205 -0.00700 -0.01001 0.00861 22 10 H 1S 0.00229 0.00957 -0.00111 -0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84621 7 4 C 1S 0.00427 1.10586 8 1PX 0.01145 -0.01169 0.97877 9 1PY 0.01451 0.05833 -0.02666 1.03795 10 1PZ -0.00338 -0.02519 0.00893 -0.03116 0.99014 11 5 H 1S 0.08889 0.56280 -0.27269 0.68029 -0.32769 12 6 C 1S -0.01915 0.26143 0.46080 -0.02302 0.10674 13 1PX 0.02848 -0.46077 -0.63701 0.02247 -0.18328 14 1PY 0.00012 -0.02300 -0.02243 0.09258 -0.01959 15 1PZ 0.00394 -0.10680 -0.18336 0.01958 0.18092 16 7 C 1S 0.00229 -0.00453 -0.01081 0.00785 -0.00459 17 1PX -0.00957 0.01838 0.02877 0.00176 0.02119 18 1PY -0.00111 0.00050 -0.00661 -0.01073 -0.01215 19 1PZ 0.00727 0.01515 -0.00265 0.03010 -0.01015 20 8 H 1S 0.00638 -0.02062 -0.02968 0.01343 0.01625 21 9 H 1S -0.00279 0.05261 0.07809 -0.00601 0.01772 22 10 H 1S 0.01500 -0.01915 -0.02849 0.00013 -0.00394 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02062 1.10585 13 1PX 0.02967 0.01168 0.97877 14 1PY 0.01344 0.05834 0.02664 1.03795 15 1PZ -0.01622 0.02518 0.00894 0.03117 0.99016 16 7 C 1S 0.03268 0.32542 0.30048 -0.39581 -0.09610 17 1PX -0.04104 -0.32355 -0.11404 0.40507 -0.05716 18 1PY 0.00353 0.38953 0.39596 -0.19066 -0.39995 19 1PZ 0.07037 0.09280 -0.05577 -0.40261 0.79920 20 8 H 1S -0.00237 0.56278 0.27263 0.68021 0.32795 21 9 H 1S -0.01134 -0.01423 0.00118 0.00991 0.00284 22 10 H 1S 0.00639 0.00428 -0.01145 0.01450 0.00340 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.03934 1.09642 18 1PY -0.05132 0.04585 1.06591 19 1PZ -0.00993 0.02901 0.02953 1.04960 20 8 H 1S -0.00798 0.00466 -0.02165 -0.01321 0.85877 21 9 H 1S 0.55678 0.79033 0.04336 0.17591 -0.02232 22 10 H 1S 0.55357 -0.26999 -0.68616 -0.34104 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.84621 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03795 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 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 0.85878 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03795 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 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 1.11920 17 1PX 0.00000 1.09642 18 1PY 0.00000 0.00000 1.06591 19 1PZ 0.00000 0.00000 0.00000 1.04960 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09642 3 1PY 1.06592 4 1PZ 1.04956 5 2 H 1S 0.85117 6 3 H 1S 0.84621 7 4 C 1S 1.10586 8 1PX 0.97877 9 1PY 1.03795 10 1PZ 0.99014 11 5 H 1S 0.85878 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03795 15 1PZ 0.99016 16 7 C 1S 1.11920 17 1PX 1.09642 18 1PY 1.06591 19 1PZ 1.04960 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331107 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851170 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846215 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112730 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 4.331125 0.000000 0.000000 0.000000 8 H 0.000000 0.858775 0.000000 0.000000 9 H 0.000000 0.000000 0.851164 0.000000 10 H 0.000000 0.000000 0.000000 0.846217 Mulliken charges: 1 1 C -0.331107 2 H 0.148830 3 H 0.153785 4 C -0.112721 5 H 0.141224 6 C -0.112730 7 C -0.331125 8 H 0.141225 9 H 0.148836 10 H 0.153783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028492 4 C 0.028503 6 C 0.028495 7 C -0.028506 APT charges: 1 1 C -0.427428 2 H 0.195516 3 H 0.168169 4 C -0.085396 5 H 0.149138 6 C -0.085388 7 C -0.427445 8 H 0.149125 9 H 0.195520 10 H 0.168171 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063744 4 C 0.063742 6 C 0.063737 7 C -0.063753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1429 Z= 0.0007 Tot= 0.1429 N-N= 7.061069782568D+01 E-N=-1.143416525328D+02 KE=-1.311237258674D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034319 -1.013628 2 O -0.941998 -0.919929 3 O -0.802835 -0.789256 4 O -0.683144 -0.673601 5 O -0.614218 -0.577696 6 O -0.544818 -0.475391 7 O -0.536730 -0.498299 8 O -0.471890 -0.460904 9 O -0.434979 -0.423331 10 O -0.413297 -0.383720 11 O -0.359006 -0.340431 12 V 0.019449 -0.241443 13 V 0.063567 -0.213489 14 V 0.159975 -0.164488 15 V 0.195774 -0.190107 16 V 0.210860 -0.215537 17 V 0.214456 -0.145368 18 V 0.217525 -0.160811 19 V 0.232869 -0.178412 20 V 0.233337 -0.205568 21 V 0.235909 -0.192295 22 V 0.242626 -0.195000 Total kinetic energy from orbitals=-1.311237258674D+01 Exact polarizability: 50.202 0.001 36.596 -3.217 0.000 11.236 Approx polarizability: 30.368 0.000 29.162 -1.602 0.000 7.194 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 --- -5.3000 -2.9313 -0.0725 0.1472 0.2818 5.8814 Low frequencies --- 77.4697 281.9818 431.1855 Diagonal vibrational polarizability: 1.8280183 3.0058439 5.6212666 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 -- 77.4640 281.9818 431.1855 Red. masses -- 1.6798 2.2351 1.3834 Frc consts -- 0.0059 0.1047 0.1515 IR Inten -- 0.1990 0.7322 7.4393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 3 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 4 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 5 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 6 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 8 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 9 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 10 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.7322 675.1611 915.3993 Red. masses -- 1.7108 1.3262 1.5075 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8444 0.5708 5.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.02 0.02 0.00 0.12 -0.01 0.03 2 1 0.11 -0.38 -0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 3 1 0.27 0.24 0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 4 6 -0.09 0.14 0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 5 1 0.02 0.12 -0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 6 6 -0.09 -0.14 0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 7 6 0.05 -0.03 -0.02 -0.02 0.02 -0.01 -0.12 -0.01 -0.03 8 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 9 1 0.11 0.38 -0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 10 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.1120 972.7338 1038.6758 Red. masses -- 1.1659 1.3855 1.5463 Frc consts -- 0.6007 0.7724 0.9829 IR Inten -- 28.9730 4.7850 38.7166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 2 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 3 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 8 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 9 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1722 1046.8647 1136.8983 Red. masses -- 1.3421 1.3380 1.6104 Frc consts -- 0.8638 0.8639 1.2264 IR Inten -- 18.1439 134.7693 0.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 1 -0.09 0.18 0.43 0.07 -0.21 -0.41 0.04 -0.04 -0.01 3 1 -0.09 0.20 0.46 0.13 -0.17 -0.46 0.27 0.12 0.00 4 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 5 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 6 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 7 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 10 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.2115 1285.8534 1328.6311 Red. masses -- 1.1428 1.3871 1.0873 Frc consts -- 1.0676 1.3513 1.1308 IR Inten -- 0.3135 0.2140 10.9212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 2 1 0.00 -0.04 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 3 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 4 6 -0.04 0.01 -0.03 -0.10 0.05 -0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 6 6 -0.04 -0.01 -0.03 0.10 0.05 0.03 -0.03 0.03 0.00 7 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 8 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 9 1 0.00 0.04 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 16 17 18 A A A Frequencies -- 1350.5107 1778.2633 1789.3218 Red. masses -- 1.2725 8.4042 9.0925 Frc consts -- 1.3674 15.6581 17.1519 IR Inten -- 24.4641 2.3405 0.9398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.28 -0.07 2 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 3 1 0.42 0.12 0.04 0.11 -0.17 0.10 -0.10 0.17 -0.08 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 6 0.08 0.00 0.02 0.26 -0.33 -0.07 0.38 -0.29 -0.05 7 6 0.03 -0.06 -0.02 -0.24 0.29 0.07 -0.24 0.29 0.08 8 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 9 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.6696 2723.6857 2746.7977 Red. masses -- 1.0805 1.0834 1.0827 Frc consts -- 4.7157 4.7355 4.8128 IR Inten -- 34.9141 0.0835 73.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 2 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 3 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 5 1 0.13 -0.32 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 7 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 8 1 0.13 0.33 0.16 0.11 0.29 0.14 -0.19 -0.51 -0.25 9 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 10 1 -0.11 -0.39 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.8904 2784.5617 2790.5931 Red. masses -- 1.0852 1.0550 1.0544 Frc consts -- 4.8455 4.8196 4.8380 IR Inten -- 128.3479 140.9614 74.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.03 -0.01 2 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 3 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 4 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 6 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 8 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 10 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - 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 -- 83.87944 322.61524 390.85878 X 0.99998 -0.00001 0.00660 Y 0.00001 1.00000 0.00001 Z -0.00660 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03260 0.26847 0.22160 Rotational constants (GHZ): 21.51589 5.59410 4.61737 Zero-point vibrational energy 206178.6 (Joules/Mol) 49.27787 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.45 405.71 620.38 865.76 971.40 (Kelvin) 1317.05 1345.42 1399.55 1494.42 1503.77 1506.20 1635.74 1811.72 1850.05 1911.60 1943.08 2558.52 2574.43 3915.87 3918.77 3952.02 3960.79 4006.36 4015.04 Zero-point correction= 0.078529 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084391 Thermal correction to Gibbs Free Energy= 0.051307 Sum of electronic and zero-point Energies= 0.124982 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.169 69.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.586 10.208 7.875 Vibration 1 0.599 1.964 3.954 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.251548D-23 -23.599380 -54.339580 Total V=0 0.332281D+13 12.521506 28.831833 Vib (Bot) 0.437504D-35 -35.359018 -81.417149 Vib (Bot) 1 0.265960D+01 0.424816 0.978176 Vib (Bot) 2 0.681109D+00 -0.166784 -0.384033 Vib (Bot) 3 0.403718D+00 -0.393921 -0.907038 Vib (Bot) 4 0.247708D+00 -0.606061 -1.395506 Vib (V=0) 0.577919D+01 0.761867 1.754264 Vib (V=0) 1 0.320619D+01 0.505989 1.165084 Vib (V=0) 2 0.134493D+01 0.128700 0.296343 Vib (V=0) 3 0.114264D+01 0.057910 0.133343 Vib (V=0) 4 0.105800D+01 0.024484 0.056376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368151D+05 4.566027 10.513665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016830 -0.000039967 0.000074441 2 1 0.000011529 0.000010154 -0.000004901 3 1 0.000007236 -0.000000662 0.000009512 4 6 -0.000090718 0.000020112 -0.000112301 5 1 0.000019931 0.000051262 0.000039326 6 6 0.000070665 0.000018241 -0.000035666 7 6 -0.000017643 -0.000018341 -0.000007160 8 1 -0.000019894 -0.000047865 0.000026616 9 1 -0.000002114 0.000002021 0.000003077 10 1 0.000004179 0.000005045 0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112301 RMS 0.000038491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086248 RMS 0.000025274 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02714 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10951 0.11244 0.13356 0.14012 Eigenvalues --- 0.26893 0.26927 0.27515 0.27652 0.28097 Eigenvalues --- 0.28164 0.42693 0.77706 0.78870 Angle between quadratic step and forces= 68.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050455 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 R2 2.04307 -0.00001 0.00000 -0.00001 -0.00001 2.04305 R3 2.51993 -0.00009 0.00000 -0.00011 -0.00011 2.51982 R4 2.06668 0.00006 0.00000 0.00024 0.00024 2.06692 R5 2.77936 0.00005 0.00000 0.00002 0.00002 2.77938 R6 2.51982 -0.00001 0.00000 0.00000 0.00000 2.51982 R7 2.06671 0.00005 0.00000 0.00021 0.00021 2.06692 R8 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 A2 2.15118 0.00001 0.00000 0.00008 0.00008 2.15126 A3 2.15486 -0.00001 0.00000 -0.00003 -0.00003 2.15483 A4 2.12047 -0.00004 0.00000 -0.00034 -0.00034 2.12013 A5 2.16663 0.00001 0.00000 0.00016 0.00016 2.16680 A6 1.99599 0.00003 0.00000 0.00019 0.00019 1.99617 A7 2.16672 0.00001 0.00000 0.00008 0.00008 2.16680 A8 1.99602 0.00002 0.00000 0.00015 0.00015 1.99617 A9 2.12036 -0.00002 0.00000 -0.00023 -0.00023 2.12013 A10 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A11 2.15487 -0.00001 0.00000 -0.00004 -0.00004 2.15483 A12 1.97702 0.00001 0.00000 0.00006 0.00006 1.97708 D1 0.00189 0.00000 0.00000 -0.00015 -0.00015 0.00174 D2 3.12823 0.00002 0.00000 0.00070 0.00070 3.12893 D3 -3.13168 -0.00002 0.00000 -0.00035 -0.00035 -3.13203 D4 -0.00534 0.00001 0.00000 0.00050 0.00050 -0.00484 D5 0.77936 -0.00002 0.00000 -0.00139 -0.00139 0.77798 D6 -2.37598 -0.00001 0.00000 -0.00112 -0.00112 -2.37710 D7 -2.37650 0.00001 0.00000 -0.00060 -0.00060 -2.37710 D8 0.75134 0.00002 0.00000 -0.00033 -0.00033 0.75101 D9 3.12876 0.00000 0.00000 0.00017 0.00017 3.12893 D10 -0.00523 0.00001 0.00000 0.00039 0.00039 -0.00484 D11 0.00186 0.00000 0.00000 -0.00012 -0.00012 0.00174 D12 -3.13213 0.00000 0.00000 0.00010 0.00010 -3.13203 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-6.031428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0936 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0937 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2806 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2538 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4642 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4942 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.139 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3617 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1437 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.3638 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4877 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2594 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4647 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2746 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2344 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4322 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3058 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.6543 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.1336 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1634 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 43.0487 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.2647 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2995 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1063 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|ALS15|06-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.8733916119,2.3195454704,-1.1548097755|H,-1.046 8527257,3.3749179325,-1.0040761698|H,-0.9942972401,2.0092621864,-2.183 3905205|C,-0.5510211174,1.4831702008,-0.1675178927|H,-0.4458692406,1.8 305876213,0.8641302552|C,-0.3264487913,0.0408733563,-0.3478444982|C,0. 392262612,-0.4864224076,-1.3395338371|H,-0.7918913017,-0.5872864681,0. 416918589|H,0.5575854805,-1.5478977047,-1.4518242856|H,0.8729904561,0. 1043268529,-2.1068479946||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 523|RMSD=4.469e-010|RMSF=3.849e-005|ZeroPoint=0.0785293|Thermal=0.0834 472|Dipole=-0.0111586,-0.0085711,0.0544256|DipoleDeriv=-0.4200639,0.03 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OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 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 Tue Feb 06 16:47:11 2018.