Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6056. 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 13-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Re actant with jmol\butadiene\butadiene_rt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81734 1.31579 0. H -3.41092 2.23983 0. H -3.41095 0.39178 -0.00002 C -1.46214 1.31579 0. H -0.92897 2.24349 0.00002 C -0.75664 0.10493 -0.00003 H 0.31335 0.11128 -0.00003 C -1.4477 -1.11423 -0.00005 H -0.90538 -2.03661 -0.00007 H -2.51767 -1.12271 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.4014 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.4014 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0013 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9987 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817337 1.315789 0.000000 2 1 0 -3.410922 2.239827 0.000000 3 1 0 -3.410953 0.391775 -0.000022 4 6 0 -1.462137 1.315789 0.000000 5 1 0 -0.928974 2.243494 0.000020 6 6 0 -0.756636 0.104926 -0.000027 7 1 0 0.313345 0.111284 -0.000027 8 6 0 -1.447699 -1.114234 -0.000053 9 1 0 -0.905375 -2.036614 -0.000074 10 1 0 -2.517666 -1.122711 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.103938 2.481951 3.096625 1.070000 0.000000 6 C 2.390122 3.406324 2.669772 1.401400 2.145501 7 H 3.354401 4.289623 3.734846 2.145501 2.467727 8 C 2.789431 3.886383 2.474355 2.430067 3.397561 9 H 3.859302 4.956382 3.489269 3.398322 4.280174 10 H 2.456845 3.479162 1.758303 2.657146 3.722268 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.401400 2.145501 0.000000 9 H 2.146700 2.469564 1.070000 0.000000 10 H 2.146700 3.088263 1.070000 1.853294 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 1.380115 -0.550676 -0.000021 2 1 0 2.476630 -0.612674 -0.000021 3 1 0 0.867862 -1.522159 0.000001 4 6 0 0.713198 0.629065 -0.000021 5 1 0 1.258413 1.549739 -0.000042 6 6 0 -0.688083 0.647339 0.000005 7 1 0 -1.209104 1.581917 0.000005 8 6 0 -1.409314 -0.554222 0.000032 9 1 0 -2.479159 -0.536032 0.000052 10 1 0 -0.890144 -1.489830 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5359066 6.6955936 4.9188077 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.608039292051 -1.040626549723 -0.000040066603 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 4.680152720947 -1.157786421883 -0.000040066603 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 1.640022072151 -2.876463197748 0.000001507372 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 1.347749183526 1.188761002273 -0.000040066603 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 2.378056739773 2.928582402606 -0.000078673708 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 -1.300287860899 1.223293171549 0.000010332393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.284875909716 2.989390138647 0.000010200112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.663216620095 -1.047327433781 0.000060901464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.684931373831 -1.012953174560 0.000099168418 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 -1.682128216826 -2.815370888965 0.000061260512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.4014939196 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) = 0.592974469628E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.05061 -0.91621 -0.81949 -0.67159 -0.62956 Alpha occ. eigenvalues -- -0.55332 -0.50577 -0.45978 -0.45049 -0.43856 Alpha occ. eigenvalues -- -0.33759 Alpha virt. eigenvalues -- 0.00023 0.07146 0.17390 0.18434 0.20602 Alpha virt. eigenvalues -- 0.21478 0.22122 0.22203 0.23240 0.23698 Alpha virt. eigenvalues -- 0.24727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05061 -0.91621 -0.81949 -0.67159 -0.62956 1 1 C 1S 0.37305 -0.44735 0.38014 -0.26349 0.09335 2 1PX -0.11637 -0.00955 0.05271 -0.09878 0.36853 3 1PY 0.11699 -0.11508 -0.14483 0.31948 0.10636 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.11551 -0.20619 0.20911 -0.20438 0.27575 6 3 H 1S 0.16121 -0.13638 0.25492 -0.25023 -0.13562 7 4 C 1S 0.52783 -0.31089 -0.27416 0.29774 -0.00245 8 1PX -0.08521 -0.23174 0.20336 0.19507 0.33674 9 1PY -0.10270 0.10251 -0.26036 0.15850 0.24636 10 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 11 5 H 1S 0.18434 -0.15799 -0.19330 0.29013 0.24916 12 6 C 1S 0.49457 0.33786 -0.30017 -0.30657 0.01298 13 1PX 0.10397 -0.22518 -0.19131 0.16884 -0.33681 14 1PY -0.09234 -0.10204 -0.24900 -0.14161 0.26303 15 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 16 7 H 1S 0.17067 0.16785 -0.20792 -0.27829 0.26408 17 8 C 1S 0.33548 0.49055 0.37059 0.25885 0.07680 18 1PX 0.11016 -0.00141 -0.05167 -0.12429 -0.36509 19 1PY 0.09476 0.10796 -0.14723 -0.28759 0.14175 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 21 9 H 1S 0.10904 0.23385 0.20454 0.20775 0.27375 22 10 H 1S 0.15896 0.17080 0.25672 0.22376 -0.16370 6 7 8 9 10 O O O O O Eigenvalues -- -0.55332 -0.50577 -0.45978 -0.45049 -0.43856 1 1 C 1S -0.00142 -0.06542 -0.00456 0.01623 0.00000 2 1PX -0.10439 0.46344 0.23934 0.33131 -0.00001 3 1PY 0.44792 0.01193 -0.18705 0.36723 0.00000 4 1PZ 0.00000 0.00000 0.00001 0.00001 0.44413 5 2 H 1S -0.09648 0.30542 0.19941 0.25813 -0.00001 6 3 H 1S -0.27621 -0.16580 -0.00763 -0.35906 0.00001 7 4 C 1S 0.01443 -0.05055 0.06271 -0.03607 0.00000 8 1PX 0.20541 0.06877 -0.37330 -0.24157 0.00002 9 1PY -0.39631 0.26616 0.11569 -0.32609 0.00001 10 1PZ 0.00000 0.00000 0.00001 0.00003 0.58993 11 5 H 1S -0.16334 0.17064 -0.03473 -0.36055 0.00001 12 6 C 1S 0.02561 0.06013 0.00261 0.07106 0.00000 13 1PX -0.23052 -0.04740 0.38335 0.23200 0.00000 14 1PY -0.33755 -0.31348 -0.29352 0.22781 0.00000 15 1PZ 0.00001 0.00001 0.00000 0.00001 0.55064 16 7 H 1S -0.11770 -0.15440 -0.36267 0.11631 0.00000 17 8 C 1S -0.01237 0.06414 0.01986 -0.00419 0.00000 18 1PX 0.03285 0.52235 -0.33105 -0.04993 0.00001 19 1PY 0.45101 0.05783 0.26074 -0.33207 0.00001 20 1PZ -0.00001 -0.00001 0.00001 0.00001 0.38926 21 9 H 1S -0.03197 -0.35115 0.27466 0.03844 0.00000 22 10 H 1S -0.29913 0.14563 -0.30321 0.15813 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.33759 0.00023 0.07146 0.17390 0.18434 1 1 C 1S 0.00000 0.00000 0.00000 -0.02159 0.09464 2 1PX 0.00000 0.00000 0.00000 0.20876 -0.08454 3 1PY -0.00001 0.00001 -0.00001 -0.03499 0.36904 4 1PZ -0.55490 0.55300 -0.43478 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.24703 0.03025 6 3 H 1S 0.00000 0.00000 0.00000 0.11780 0.20163 7 4 C 1S 0.00000 0.00000 0.00000 -0.19347 0.01531 8 1PX -0.00001 -0.00001 0.00001 0.56256 -0.16250 9 1PY 0.00000 0.00000 0.00001 -0.03040 0.38209 10 1PZ -0.38259 -0.39049 0.59425 -0.00001 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.12804 -0.30222 12 6 C 1S 0.00000 0.00000 0.00000 0.17173 -0.18370 13 1PX 0.00001 -0.00001 -0.00001 0.59434 -0.02691 14 1PY 0.00000 0.00000 -0.00001 0.13551 0.42730 15 1PZ 0.43576 -0.44312 -0.55727 -0.00001 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.04047 -0.27135 17 8 C 1S 0.00000 0.00000 0.00000 0.06751 0.14833 18 1PX 0.00001 0.00001 0.00001 0.19432 0.09606 19 1PY 0.00001 0.00001 0.00000 0.16609 0.41987 20 1PZ 0.59652 0.58767 0.38378 -0.00001 -0.00001 21 9 H 1S 0.00000 0.00000 0.00000 0.18724 -0.04254 22 10 H 1S 0.00000 0.00000 0.00000 -0.03026 0.20530 16 17 18 19 20 V V V V V Eigenvalues -- 0.20602 0.21478 0.22122 0.22203 0.23240 1 1 C 1S -0.00387 -0.39509 -0.32631 -0.22176 -0.18143 2 1PX 0.22433 0.36375 -0.23378 -0.17395 -0.33528 3 1PY 0.33988 -0.20883 0.26852 -0.05279 -0.15369 4 1PZ -0.00001 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.21572 -0.05526 0.44682 0.30641 0.40321 6 3 H 1S 0.39893 0.25256 0.33127 -0.02968 -0.10332 7 4 C 1S -0.08197 0.50061 -0.04242 -0.20061 0.12404 8 1PX 0.06927 0.07444 0.01772 0.05817 0.35864 9 1PY 0.17747 -0.28011 0.11329 -0.32562 0.16454 10 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 5 H 1S -0.11412 -0.19478 -0.07663 0.37347 -0.35751 12 6 C 1S 0.41925 -0.21501 -0.15545 0.24118 0.22827 13 1PX -0.15492 -0.09986 0.10565 0.01004 0.07724 14 1PY -0.24910 0.00340 -0.27439 0.21284 0.01294 15 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.19952 0.12455 0.37275 -0.34755 -0.12607 17 8 C 1S -0.30169 -0.02318 -0.19772 -0.25505 0.19993 18 1PX -0.31354 -0.13939 0.19443 -0.08199 -0.27426 19 1PY -0.24080 0.23210 -0.01885 0.23027 -0.12573 20 1PZ 0.00001 0.00000 0.00000 0.00000 0.00001 21 9 H 1S -0.06378 -0.13384 0.33002 0.10985 -0.37635 22 10 H 1S 0.13935 0.25519 -0.02884 0.41551 -0.11014 21 22 V V Eigenvalues -- 0.23698 0.24727 1 1 C 1S -0.00831 0.28164 2 1PX 0.00376 -0.12077 3 1PY -0.22557 -0.14888 4 1PZ 0.00000 0.00001 5 2 H 1S 0.00132 -0.07738 6 3 H 1S -0.15475 -0.39236 7 4 C 1S 0.31682 0.01118 8 1PX 0.10585 0.06965 9 1PY 0.08672 0.25959 10 1PZ 0.00000 0.00000 11 5 H 1S -0.31164 -0.20361 12 6 C 1S 0.15840 -0.05379 13 1PX -0.29874 0.09672 14 1PY 0.11809 -0.28609 15 1PZ 0.00000 0.00000 16 7 H 1S -0.31074 0.25837 17 8 C 1S -0.25532 -0.32323 18 1PX 0.36693 -0.17704 19 1PY -0.17239 0.23503 20 1PZ -0.00001 0.00000 21 9 H 1S 0.49761 0.05620 22 10 H 1S -0.08280 0.50507 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13300 2 1PX 0.03088 1.10941 3 1PY -0.05757 0.04631 1.06380 4 1PZ 0.00000 0.00000 0.00000 1.01032 5 2 H 1S 0.55570 0.81244 -0.02218 0.00000 0.85274 6 3 H 1S 0.55355 -0.39615 -0.70571 0.00001 -0.00880 7 4 C 1S 0.31100 -0.25019 0.42596 0.00000 -0.01484 8 1PX 0.24443 -0.06255 0.31866 0.00001 -0.00432 9 1PY -0.44916 0.31352 -0.44999 0.00001 0.01304 10 1PZ 0.00000 0.00001 0.00001 0.94861 0.00000 11 5 H 1S -0.00768 0.00280 -0.02020 0.00000 -0.01852 12 6 C 1S -0.00318 0.01566 0.00737 0.00000 0.05138 13 1PX -0.00737 0.01975 -0.01286 0.00000 0.07030 14 1PY 0.00887 0.00940 0.00674 0.00000 -0.00625 15 1PZ 0.00000 0.00000 0.00000 0.00551 0.00000 16 7 H 1S 0.04265 -0.03029 0.05187 0.00000 -0.01355 17 8 C 1S -0.03759 0.02585 0.01991 0.00000 0.01406 18 1PX -0.02553 0.01014 0.01306 -0.00001 0.00881 19 1PY 0.01818 -0.01412 -0.04966 0.00000 -0.00762 20 1PZ 0.00000 0.00000 0.00000 -0.31624 0.00000 21 9 H 1S 0.01405 -0.00940 -0.00813 0.00000 0.00141 22 10 H 1S 0.00218 -0.02099 -0.00325 0.00000 -0.00071 6 7 8 9 10 6 3 H 1S 0.84669 7 4 C 1S 0.00060 1.09415 8 1PX -0.00664 0.02672 0.99681 9 1PY 0.02312 0.06348 0.03682 1.04457 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98878 11 5 H 1S 0.08431 0.57007 0.40068 0.69255 -0.00001 12 6 C 1S -0.02099 0.28385 -0.49131 -0.00082 0.00001 13 1PX -0.02513 0.48635 -0.65166 0.01453 0.00002 14 1PY 0.00193 -0.01441 0.01094 0.09660 0.00000 15 1PZ 0.00000 -0.00001 0.00002 0.00000 0.31625 16 7 H 1S 0.00910 -0.01887 0.02282 0.00085 0.00000 17 8 C 1S 0.00119 -0.00436 0.00984 0.00986 0.00000 18 1PX 0.02033 -0.01650 0.02313 -0.00732 0.00000 19 1PY -0.00231 0.00551 0.01621 0.00823 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00283 21 9 H 1S -0.00026 0.04616 -0.06342 -0.00332 0.00000 22 10 H 1S 0.07599 -0.01789 0.02233 0.00028 0.00000 11 12 13 14 15 11 5 H 1S 0.85913 12 6 C 1S -0.01906 1.10468 13 1PX -0.02122 -0.02927 0.99247 14 1PY 0.00276 0.05871 -0.03697 1.04089 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98618 16 7 H 1S -0.01254 0.57459 -0.38760 0.69767 0.00000 17 8 C 1S 0.04145 0.29070 -0.24437 -0.42496 0.00001 18 1PX 0.03351 0.26143 -0.09438 -0.32926 0.00002 19 1PY 0.05525 0.41930 -0.33277 -0.45530 0.00002 20 1PZ 0.00000 -0.00001 0.00002 0.00002 0.94856 21 9 H 1S -0.01199 -0.01417 0.00129 0.01346 0.00000 22 10 H 1S 0.00810 0.00017 0.00875 0.01913 0.00000 16 17 18 19 20 16 7 H 1S 0.86094 17 8 C 1S -0.01070 1.13620 18 1PX -0.00556 -0.03273 1.09911 19 1PY -0.02566 -0.05733 -0.04565 1.06023 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01471 21 9 H 1S -0.01470 0.57012 -0.80394 0.01730 0.00002 22 10 H 1S 0.07600 0.56791 0.38937 -0.69980 0.00000 21 22 21 9 H 1S 0.85550 22 10 H 1S -0.01465 0.84967 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13300 2 1PX 0.00000 1.10941 3 1PY 0.00000 0.00000 1.06380 4 1PZ 0.00000 0.00000 0.00000 1.01032 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85274 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84669 7 4 C 1S 0.00000 1.09415 8 1PX 0.00000 0.00000 0.99681 9 1PY 0.00000 0.00000 0.00000 1.04457 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98878 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85913 12 6 C 1S 0.00000 1.10468 13 1PX 0.00000 0.00000 0.99247 14 1PY 0.00000 0.00000 0.00000 1.04089 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98618 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86094 17 8 C 1S 0.00000 1.13620 18 1PX 0.00000 0.00000 1.09911 19 1PY 0.00000 0.00000 0.00000 1.06023 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01471 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 0.85550 22 10 H 1S 0.00000 0.84967 Gross orbital populations: 1 1 1 C 1S 1.13300 2 1PX 1.10941 3 1PY 1.06380 4 1PZ 1.01032 5 2 H 1S 0.85274 6 3 H 1S 0.84669 7 4 C 1S 1.09415 8 1PX 0.99681 9 1PY 1.04457 10 1PZ 0.98878 11 5 H 1S 0.85913 12 6 C 1S 1.10468 13 1PX 0.99247 14 1PY 1.04089 15 1PZ 0.98618 16 7 H 1S 0.86094 17 8 C 1S 1.13620 18 1PX 1.09911 19 1PY 1.06023 20 1PZ 1.01471 21 9 H 1S 0.85550 22 10 H 1S 0.84967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852743 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846685 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124318 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859129 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124221 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.860937 0.000000 0.000000 0.000000 8 C 0.000000 4.310254 0.000000 0.000000 9 H 0.000000 0.000000 0.855501 0.000000 10 H 0.000000 0.000000 0.000000 0.849673 Mulliken charges: 1 1 C -0.316538 2 H 0.147257 3 H 0.153315 4 C -0.124318 5 H 0.140871 6 C -0.124221 7 H 0.139063 8 C -0.310254 9 H 0.144499 10 H 0.150327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015966 4 C 0.016553 6 C 0.014842 8 C -0.015429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0746 Y= -0.0234 Z= 0.0000 Tot= 0.0782 N-N= 7.140149391957D+01 E-N=-1.158938587724D+02 KE=-1.312458488529D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.050612 -1.029427 2 O -0.916214 -0.897623 3 O -0.819489 -0.807071 4 O -0.671589 -0.665812 5 O -0.629558 -0.593155 6 O -0.553325 -0.491464 7 O -0.505774 -0.474969 8 O -0.459781 -0.436514 9 O -0.450485 -0.434615 10 O -0.438559 -0.405006 11 O -0.337589 -0.326635 12 V 0.000227 -0.253637 13 V 0.071460 -0.205937 14 V 0.173896 -0.144768 15 V 0.184341 -0.163926 16 V 0.206024 -0.183373 17 V 0.214784 -0.181516 18 V 0.221221 -0.210589 19 V 0.222031 -0.210669 20 V 0.232400 -0.182848 21 V 0.236980 -0.185550 22 V 0.247273 -0.189473 Total kinetic energy from orbitals=-1.312458488529D+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 0.002534878 0.013318871 -0.000001554 2 1 0.004921622 -0.009205742 0.000000814 3 1 0.002282728 0.008767513 0.000000585 4 6 -0.050942726 0.031693595 0.000000941 5 1 0.007862109 0.009444674 0.000000113 6 6 -0.014411919 -0.096672883 -0.000001796 7 1 0.009666644 0.000172348 -0.000000012 8 6 0.044649843 0.053290839 0.000001150 9 1 -0.003161116 -0.003838578 -0.000000095 10 1 -0.003402062 -0.006970636 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.096672883 RMS 0.024960477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063459333 RMS 0.017174538 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 --- 0.02070 0.02070 0.02070 0.02070 0.02376 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33875 0.33875 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.53930 RFO step: Lambda=-2.48312589D-02 EMin= 2.07023636D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17361004 RMS(Int)= 0.00644213 Iteration 2 RMS(Cart)= 0.00865118 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01041 0.00000 -0.02862 -0.02862 2.04680 R2 2.07542 -0.00861 0.00000 -0.02368 -0.02368 2.05173 R3 2.56096 -0.00974 0.00000 -0.01726 -0.01726 2.54369 R4 2.02201 0.01211 0.00000 0.03048 0.03048 2.05249 R5 2.64826 0.06346 0.00000 0.13256 0.13256 2.78082 R6 2.02201 0.00967 0.00000 0.02434 0.02434 2.04635 R7 2.64826 -0.05574 0.00000 -0.11643 -0.11643 2.53183 R8 2.02201 0.00171 0.00000 0.00430 0.00430 2.02630 R9 2.02201 0.00346 0.00000 0.00871 0.00871 2.03071 A1 1.99956 -0.00253 0.00000 -0.01367 -0.01367 1.98588 A2 2.14180 -0.00079 0.00000 -0.00430 -0.00430 2.13750 A3 2.14183 0.00332 0.00000 0.01797 0.01797 2.15981 A4 2.09241 -0.01095 0.00000 -0.04188 -0.04188 2.05054 A5 2.09836 0.02616 0.00000 0.10684 0.10684 2.20520 A6 2.09241 -0.01521 0.00000 -0.06496 -0.06496 2.02745 A7 2.09241 -0.01244 0.00000 -0.05098 -0.05098 2.04144 A8 2.09836 0.02465 0.00000 0.10070 0.10070 2.19906 A9 2.09241 -0.01221 0.00000 -0.04972 -0.04972 2.04269 A10 2.09440 0.00162 0.00000 0.00874 0.00874 2.10314 A11 2.09440 0.00621 0.00000 0.03361 0.03361 2.12800 A12 2.09440 -0.00783 0.00000 -0.04235 -0.04235 2.05204 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.063459 0.000450 NO RMS Force 0.017175 0.000300 NO Maximum Displacement 0.434023 0.001800 NO RMS Displacement 0.169385 0.001200 NO Predicted change in Energy=-1.329157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886266 1.441112 -0.000002 2 1 0 -3.366807 2.411799 0.000010 3 1 0 -3.582409 0.607928 -0.000017 4 6 0 -1.547903 1.297334 -0.000004 5 1 0 -0.946550 2.201799 0.000017 6 6 0 -0.807311 0.025731 -0.000028 7 1 0 0.273828 0.087144 -0.000025 8 6 0 -1.347687 -1.200247 -0.000055 9 1 0 -0.721781 -2.070887 -0.000072 10 1 0 -2.411470 -1.352386 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.085731 1.816710 0.000000 4 C 1.346064 2.133178 2.148138 0.000000 5 H 2.083541 2.429351 3.080289 1.086131 0.000000 6 C 2.515027 3.499192 2.835512 1.471547 2.180518 7 H 3.437939 4.319519 3.891245 2.187067 2.441533 8 C 3.056796 4.138082 2.874627 2.505593 3.425613 9 H 4.125425 5.204867 3.919087 3.468053 4.278594 10 H 2.833560 3.883524 2.283403 2.786892 3.844245 6 7 8 9 10 6 C 0.000000 7 H 1.082882 0.000000 8 C 1.339787 2.070433 0.000000 9 H 2.098362 2.376623 1.072274 0.000000 10 H 2.114836 3.046814 1.074607 1.836108 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 1.532702 -0.499994 -0.000020 2 1 0 2.612877 -0.420153 -0.000033 3 1 0 1.169288 -1.523098 -0.000006 4 6 0 0.728320 0.579292 -0.000019 5 1 0 1.201312 1.557024 -0.000040 6 6 0 -0.743200 0.570348 0.000006 7 1 0 -1.240098 1.532494 0.000002 8 6 0 -1.524039 -0.518376 0.000032 9 1 0 -2.591989 -0.422174 0.000049 10 1 0 -1.114086 -1.511713 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0993679 5.7207801 4.5005286 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 70.5766079319 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000001 -0.007935 Ang= 0.91 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) = 0.482978381031E-01 A.U. after 13 cycles NFock= 12 Conv=0.19D-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 0.010180729 -0.006166394 -0.000000324 2 1 0.000461467 -0.002103613 0.000000179 3 1 0.002027744 0.002612973 -0.000000039 4 6 -0.013433735 -0.002548203 0.000000138 5 1 0.006442715 0.001099739 -0.000000159 6 6 -0.007443725 -0.000584030 0.000000039 7 1 0.006094447 0.007063197 0.000000165 8 6 -0.000267774 0.011997719 0.000000249 9 1 -0.001890573 -0.006388063 -0.000000140 10 1 -0.002171295 -0.004983325 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.013433735 RMS 0.004992172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013201705 RMS 0.004324964 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.33D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D-01 7.9684D-01 Trust test= 8.28D-01 RLast= 2.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02379 Eigenvalues --- 0.02681 0.02681 0.14812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16116 0.21995 0.24635 Eigenvalues --- 0.33302 0.33883 0.36100 0.37230 0.37230 Eigenvalues --- 0.37263 0.44892 0.48870 0.57632 RFO step: Lambda=-1.95478063D-03 EMin= 2.07023636D-02 Quartic linear search produced a step of -0.06053. Iteration 1 RMS(Cart)= 0.02650464 RMS(Int)= 0.00032316 Iteration 2 RMS(Cart)= 0.00033326 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04680 -0.00209 0.00173 -0.00956 -0.00783 2.03897 R2 2.05173 -0.00331 0.00143 -0.01226 -0.01082 2.04091 R3 2.54369 -0.01320 0.00105 -0.02524 -0.02420 2.51950 R4 2.05249 0.00448 -0.00185 0.01532 0.01347 2.06596 R5 2.78082 -0.00900 -0.00802 -0.00069 -0.00871 2.77211 R6 2.04635 0.00649 -0.00147 0.01952 0.01805 2.06440 R7 2.53183 0.00117 0.00705 -0.01326 -0.00621 2.52562 R8 2.02630 0.00408 -0.00026 0.01082 0.01056 2.03686 R9 2.03071 0.00285 -0.00053 0.00833 0.00780 2.03851 A1 1.98588 -0.00044 0.00083 -0.00425 -0.00342 1.98246 A2 2.13750 0.00063 0.00026 0.00310 0.00336 2.14086 A3 2.15981 -0.00019 -0.00109 0.00115 0.00006 2.15986 A4 2.05054 0.00715 0.00253 0.03243 0.03497 2.08551 A5 2.20520 -0.00454 -0.00647 -0.00537 -0.01183 2.19336 A6 2.02745 -0.00261 0.00393 -0.02707 -0.02313 2.00432 A7 2.04144 -0.00517 0.00309 -0.03921 -0.03612 2.00531 A8 2.19906 -0.00339 -0.00610 -0.00131 -0.00740 2.19165 A9 2.04269 0.00856 0.00301 0.04052 0.04353 2.08622 A10 2.10314 0.00398 -0.00053 0.02417 0.02364 2.12678 A11 2.12800 0.00271 -0.00203 0.01991 0.01788 2.14588 A12 2.05204 -0.00669 0.00256 -0.04409 -0.04152 2.01052 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.013202 0.000450 NO RMS Force 0.004325 0.000300 NO Maximum Displacement 0.088263 0.001800 NO RMS Displacement 0.026571 0.001200 NO Predicted change in Energy=-1.041033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875517 1.426955 -0.000004 2 1 0 -3.368832 2.386555 0.000013 3 1 0 -3.558200 0.590086 -0.000020 4 6 0 -1.548295 1.300210 -0.000004 5 1 0 -0.922075 2.196352 0.000016 6 6 0 -0.810054 0.032573 -0.000028 7 1 0 0.277674 0.133851 -0.000024 8 6 0 -1.358173 -1.186360 -0.000054 9 1 0 -0.756496 -2.080659 -0.000072 10 1 0 -2.424387 -1.350237 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078977 0.000000 3 H 1.080003 1.806422 0.000000 4 C 1.333260 2.120023 2.131665 0.000000 5 H 2.099501 2.454138 3.086947 1.093261 0.000000 6 C 2.492075 3.476863 2.804126 1.466937 2.166677 7 H 3.408039 4.286219 3.862910 2.166692 2.386065 8 C 3.021878 4.099814 2.827698 2.493828 3.410707 9 H 4.098001 5.174969 3.870714 3.472351 4.280215 10 H 2.813595 3.854295 2.247306 2.791488 3.851653 6 7 8 9 10 6 C 0.000000 7 H 1.092433 0.000000 8 C 1.336500 2.102131 0.000000 9 H 2.113910 2.444088 1.077862 0.000000 10 H 2.125613 3.082799 1.078734 1.820817 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 1.510595 -0.506903 -0.000019 2 1 0 2.588061 -0.449810 -0.000036 3 1 0 1.131422 -1.518156 -0.000003 4 6 0 0.732675 0.575882 -0.000019 5 1 0 1.191492 1.568206 -0.000039 6 6 0 -0.734262 0.575250 0.000005 7 1 0 -1.194572 1.565969 0.000001 8 6 0 -1.511279 -0.512167 0.000032 9 1 0 -2.586903 -0.442756 0.000049 10 1 0 -1.115883 -1.515825 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9177212 5.8350636 4.5623749 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 70.7220364047 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002816 Ang= 0.32 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) = 0.470690963261E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 -0.002388690 -0.001074304 0.000000028 2 1 -0.001100273 0.000460495 0.000000039 3 1 -0.000642738 -0.000042672 -0.000000077 4 6 0.002391409 0.000347274 0.000000043 5 1 0.001954914 0.000087854 -0.000000059 6 6 -0.000176000 -0.000835812 -0.000000011 7 1 0.001231942 0.001631234 0.000000044 8 6 0.000576963 0.004093627 0.000000088 9 1 -0.001323336 -0.002417572 -0.000000048 10 1 -0.000524191 -0.002250124 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093627 RMS 0.001332903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004050582 RMS 0.001271774 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-03 DEPred=-1.04D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 8.4853D-01 2.8987D-01 Trust test= 1.18D+00 RLast= 9.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02389 Eigenvalues --- 0.02681 0.02681 0.10652 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16334 0.22000 0.23763 Eigenvalues --- 0.33846 0.34236 0.35491 0.37230 0.37243 Eigenvalues --- 0.37251 0.45531 0.49124 0.65631 RFO step: Lambda=-2.14537012D-04 EMin= 2.07023636D-02 Quartic linear search produced a step of 0.23560. Iteration 1 RMS(Cart)= 0.01183061 RMS(Int)= 0.00009079 Iteration 2 RMS(Cart)= 0.00009333 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03897 0.00091 -0.00185 0.00376 0.00192 2.04089 R2 2.04091 0.00044 -0.00255 0.00260 0.00005 2.04096 R3 2.51950 0.00405 -0.00570 0.01235 0.00665 2.52615 R4 2.06596 0.00119 0.00317 0.00274 0.00592 2.07188 R5 2.77211 -0.00030 -0.00205 0.00379 0.00173 2.77384 R6 2.06440 0.00138 0.00425 0.00254 0.00679 2.07119 R7 2.52562 0.00104 -0.00146 0.00082 -0.00064 2.52498 R8 2.03686 0.00127 0.00249 0.00277 0.00525 2.04212 R9 2.03851 0.00086 0.00184 0.00193 0.00377 2.04228 A1 1.98246 -0.00084 -0.00081 -0.00630 -0.00710 1.97536 A2 2.14086 0.00072 0.00079 0.00498 0.00577 2.14662 A3 2.15986 0.00012 0.00001 0.00132 0.00134 2.16120 A4 2.08551 0.00215 0.00824 0.00920 0.01744 2.10295 A5 2.19336 -0.00109 -0.00279 -0.00182 -0.00461 2.18875 A6 2.00432 -0.00106 -0.00545 -0.00738 -0.01283 1.99149 A7 2.00531 -0.00110 -0.00851 -0.00524 -0.01375 1.99156 A8 2.19165 -0.00092 -0.00174 -0.00169 -0.00343 2.18822 A9 2.08622 0.00202 0.01025 0.00693 0.01719 2.10341 A10 2.12678 0.00187 0.00557 0.01106 0.01663 2.14341 A11 2.14588 0.00125 0.00421 0.00776 0.01197 2.15785 A12 2.01052 -0.00312 -0.00978 -0.01882 -0.02860 1.98192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004051 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.033648 0.001800 NO RMS Displacement 0.011844 0.001200 NO Predicted change in Energy=-1.552637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876312 1.424814 -0.000003 2 1 0 -3.379914 2.380203 0.000015 3 1 0 -3.556372 0.585778 -0.000022 4 6 0 -1.545030 1.303704 -0.000003 5 1 0 -0.905428 2.194201 0.000016 6 6 0 -0.806486 0.035182 -0.000028 7 1 0 0.283333 0.151657 -0.000024 8 6 0 -1.358797 -1.181484 -0.000054 9 1 0 -0.773790 -2.090083 -0.000072 10 1 0 -2.425560 -1.354645 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079992 0.000000 3 H 1.080029 1.803080 0.000000 4 C 1.336780 2.127357 2.135629 0.000000 5 H 2.115736 2.481467 3.100730 1.096392 0.000000 6 C 2.493042 3.481617 2.804466 1.467855 2.161285 7 H 3.406507 4.287866 3.864168 2.161047 2.363290 8 C 3.015898 4.095183 2.820027 2.492156 3.405993 9 H 4.095742 5.174489 3.860440 3.480317 4.286306 10 H 2.815772 3.854851 2.245880 2.800385 3.860714 6 7 8 9 10 6 C 0.000000 7 H 1.096026 0.000000 8 C 1.336159 2.115149 0.000000 9 H 2.125517 2.478490 1.080642 0.000000 10 H 2.133781 3.099525 1.080726 1.808097 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 1.508333 -0.510173 -0.000019 2 1 0 2.587341 -0.464077 -0.000037 3 1 0 1.125978 -1.520256 -0.000001 4 6 0 0.733225 0.578949 -0.000019 5 1 0 1.180415 1.579996 -0.000038 6 6 0 -0.734629 0.578117 0.000005 7 1 0 -1.182875 1.578292 0.000001 8 6 0 -1.507564 -0.511788 0.000031 9 1 0 -2.587148 -0.463993 0.000049 10 1 0 -1.119902 -1.520593 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7060662 5.8526802 4.5629407 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 70.6789093468 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000171 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) = 0.469274048486E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.002418605 -0.000045814 -0.000000030 2 1 -0.000052902 0.000121454 0.000000018 3 1 -0.000092508 -0.000235677 0.000000011 4 6 -0.001414655 0.000827239 -0.000000013 5 1 -0.000884033 -0.000496960 0.000000004 6 6 0.000151522 -0.000688738 0.000000000 7 1 -0.000669294 -0.000468454 -0.000000015 8 6 0.000857457 0.001420090 0.000000043 9 1 -0.000483085 -0.000073514 -0.000000007 10 1 0.000168891 -0.000359626 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418605 RMS 0.000682170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278345 RMS 0.000533715 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-04 DEPred=-1.55D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 8.4853D-01 1.4952D-01 Trust test= 9.13D-01 RLast= 4.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.09456 0.16000 0.16000 Eigenvalues --- 0.16020 0.16111 0.17001 0.21999 0.23537 Eigenvalues --- 0.33872 0.34230 0.36415 0.37232 0.37243 Eigenvalues --- 0.37453 0.45693 0.51821 0.68644 RFO step: Lambda=-2.02994429D-05 EMin= 2.07023636D-02 Quartic linear search produced a step of -0.07355. Iteration 1 RMS(Cart)= 0.00274231 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04089 0.00013 -0.00014 0.00065 0.00051 2.04140 R2 2.04096 0.00024 0.00000 0.00070 0.00070 2.04166 R3 2.52615 -0.00228 -0.00049 -0.00299 -0.00348 2.52267 R4 2.07188 -0.00092 -0.00044 -0.00154 -0.00197 2.06991 R5 2.77384 0.00016 -0.00013 0.00068 0.00055 2.77439 R6 2.07119 -0.00072 -0.00050 -0.00092 -0.00142 2.06977 R7 2.52498 -0.00112 0.00005 -0.00247 -0.00242 2.52255 R8 2.04212 -0.00020 -0.00039 0.00019 -0.00019 2.04192 R9 2.04228 -0.00011 -0.00028 0.00023 -0.00005 2.04223 A1 1.97536 0.00006 0.00052 -0.00063 -0.00011 1.97525 A2 2.14662 0.00004 -0.00042 0.00102 0.00059 2.14722 A3 2.16120 -0.00010 -0.00010 -0.00039 -0.00048 2.16072 A4 2.10295 -0.00029 -0.00128 0.00034 -0.00095 2.10200 A5 2.18875 -0.00031 0.00034 -0.00189 -0.00155 2.18721 A6 1.99149 0.00060 0.00094 0.00155 0.00249 1.99398 A7 1.99156 0.00052 0.00101 0.00106 0.00207 1.99363 A8 2.18822 -0.00021 0.00025 -0.00133 -0.00108 2.18714 A9 2.10341 -0.00030 -0.00126 0.00027 -0.00099 2.10242 A10 2.14341 0.00035 -0.00122 0.00428 0.00306 2.14647 A11 2.15785 0.00022 -0.00088 0.00289 0.00201 2.15986 A12 1.98192 -0.00056 0.00210 -0.00717 -0.00507 1.97685 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.007663 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-1.105566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874216 1.423607 -0.000004 2 1 0 -3.379978 2.378157 0.000015 3 1 0 -3.552812 0.582910 -0.000022 4 6 0 -1.544585 1.304707 -0.000004 5 1 0 -0.907803 2.195940 0.000016 6 6 0 -0.805909 0.035926 -0.000028 7 1 0 0.283406 0.150053 -0.000024 8 6 0 -1.359018 -1.178968 -0.000054 9 1 0 -0.777845 -2.089903 -0.000071 10 1 0 -2.425596 -1.353102 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080260 0.000000 3 H 1.080399 1.803548 0.000000 4 C 1.334937 2.126256 2.134003 0.000000 5 H 2.112648 2.478881 3.098054 1.095348 0.000000 6 C 2.490694 3.480213 2.800833 1.468145 2.162417 7 H 3.404779 4.287753 3.860561 2.162123 2.367411 8 C 3.011515 4.091140 2.813707 2.490599 3.404938 9 H 4.091396 5.170557 3.852839 3.480125 4.287813 10 H 2.812716 3.851382 2.240259 2.800024 3.859974 6 7 8 9 10 6 C 0.000000 7 H 1.095276 0.000000 8 C 1.334877 2.112783 0.000000 9 H 2.126014 2.478640 1.080539 0.000000 10 H 2.133726 3.098090 1.080699 1.804982 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 1.505795 -0.510365 -0.000019 2 1 0 2.585186 -0.467072 -0.000038 3 1 0 1.120783 -1.519834 -0.000001 4 6 0 0.733948 0.578814 -0.000019 5 1 0 1.183671 1.577581 -0.000038 6 6 0 -0.734197 0.578669 0.000005 7 1 0 -1.183740 1.577439 0.000001 8 6 0 -1.505721 -0.510666 0.000031 9 1 0 -2.585370 -0.466842 0.000049 10 1 0 -1.119475 -1.519985 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7179077 5.8646864 4.5708117 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 70.7050347169 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000249 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) = 0.469158842821E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.000232419 0.000153524 0.000000020 2 1 -0.000077659 0.000045925 -0.000000010 3 1 -0.000154862 -0.000113033 -0.000000006 4 6 0.000616382 0.000347973 0.000000014 5 1 -0.000295698 -0.000204327 -0.000000005 6 6 0.000615680 0.000516692 0.000000006 7 1 -0.000283554 -0.000188109 -0.000000004 8 6 -0.000019470 -0.000380688 -0.000000022 9 1 -0.000168699 -0.000017412 0.000000005 10 1 0.000000299 -0.000160544 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616382 RMS 0.000239050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586276 RMS 0.000178328 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-05 DEPred=-1.11D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-03 DXNew= 8.4853D-01 2.6935D-02 Trust test= 1.04D+00 RLast= 8.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08997 0.14334 0.16000 Eigenvalues --- 0.16005 0.16032 0.16145 0.21997 0.23584 Eigenvalues --- 0.33054 0.33912 0.35173 0.36897 0.37237 Eigenvalues --- 0.37249 0.46800 0.53500 0.84215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.66261705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04312 -0.04312 Iteration 1 RMS(Cart)= 0.00083122 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04140 0.00008 0.00002 0.00024 0.00026 2.04166 R2 2.04166 0.00019 0.00003 0.00058 0.00061 2.04227 R3 2.52267 0.00047 -0.00015 0.00042 0.00027 2.52293 R4 2.06991 -0.00034 -0.00009 -0.00111 -0.00119 2.06871 R5 2.77439 0.00027 0.00002 0.00046 0.00048 2.77488 R6 2.06977 -0.00030 -0.00006 -0.00093 -0.00099 2.06878 R7 2.52255 0.00059 -0.00010 0.00121 0.00110 2.52366 R8 2.04192 -0.00008 -0.00001 -0.00022 -0.00022 2.04170 R9 2.04223 0.00003 0.00000 0.00007 0.00007 2.04229 A1 1.97525 -0.00007 0.00000 -0.00038 -0.00039 1.97486 A2 2.14722 0.00003 0.00003 0.00022 0.00024 2.14746 A3 2.16072 0.00004 -0.00002 0.00016 0.00014 2.16086 A4 2.10200 -0.00012 -0.00004 -0.00079 -0.00083 2.10117 A5 2.18721 -0.00001 -0.00007 -0.00027 -0.00034 2.18687 A6 1.99398 0.00013 0.00011 0.00106 0.00117 1.99515 A7 1.99363 0.00016 0.00009 0.00116 0.00125 1.99489 A8 2.18714 0.00000 -0.00005 -0.00017 -0.00022 2.18692 A9 2.10242 -0.00016 -0.00004 -0.00099 -0.00104 2.10138 A10 2.14647 0.00010 0.00013 0.00089 0.00102 2.14749 A11 2.15986 0.00011 0.00009 0.00088 0.00097 2.16083 A12 1.97685 -0.00021 -0.00022 -0.00177 -0.00199 1.97486 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.001872 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-1.526863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873937 1.423815 -0.000004 2 1 0 -3.380350 2.378178 0.000015 3 1 0 -3.552545 0.582713 -0.000022 4 6 0 -1.544121 1.305396 -0.000004 5 1 0 -0.908777 2.196879 0.000016 6 6 0 -0.805273 0.036417 -0.000028 7 1 0 0.283656 0.149160 -0.000024 8 6 0 -1.358848 -1.178907 -0.000054 9 1 0 -0.778836 -2.090441 -0.000071 10 1 0 -2.425324 -1.353883 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080399 0.000000 3 H 1.080723 1.803703 0.000000 4 C 1.335078 2.126640 2.134487 0.000000 5 H 2.111748 2.478214 3.097586 1.094717 0.000000 6 C 2.490832 3.480642 2.801060 1.468401 2.162940 7 H 3.405163 4.288760 3.860622 2.162787 2.369609 8 C 3.011587 4.091372 2.813469 2.491201 3.405656 9 H 4.091387 5.170728 3.852170 3.481001 4.289288 10 H 2.813692 3.852318 2.240766 2.801479 3.861066 6 7 8 9 10 6 C 0.000000 7 H 1.094750 0.000000 8 C 1.335461 2.112245 0.000000 9 H 2.127022 2.478851 1.080420 0.000000 10 H 2.134830 3.098018 1.080735 1.803730 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 1.505648 -0.510679 -0.000019 2 1 0 2.585214 -0.468272 -0.000038 3 1 0 1.120080 -1.520283 -0.000001 4 6 0 0.734352 0.579062 -0.000019 5 1 0 1.185225 1.576618 -0.000038 6 6 0 -0.734050 0.579274 0.000005 7 1 0 -1.184384 1.577110 0.000001 8 6 0 -1.505939 -0.510516 0.000031 9 1 0 -2.585514 -0.467770 0.000049 10 1 0 -1.120685 -1.520252 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7061562 5.8637063 4.5696442 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 70.7000840549 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000107 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143399890E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-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 -0.000260339 0.000028080 0.000000001 2 1 -0.000011269 -0.000017657 0.000000000 3 1 -0.000027135 0.000003729 0.000000002 4 6 0.000319565 -0.000031128 -0.000000005 5 1 -0.000021480 -0.000040959 0.000000001 6 6 -0.000022773 -0.000142177 -0.000000003 7 1 -0.000079808 -0.000049521 -0.000000002 8 6 0.000109745 0.000214414 0.000000019 9 1 -0.000022495 0.000039629 -0.000000004 10 1 0.000015989 -0.000004409 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319565 RMS 0.000093969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298821 RMS 0.000074526 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.54D-06 DEPred=-1.53D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-03 DXNew= 8.4853D-01 1.1797D-02 Trust test= 1.01D+00 RLast= 3.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08580 0.12720 0.16000 Eigenvalues --- 0.16011 0.16049 0.16263 0.22018 0.23779 Eigenvalues --- 0.31592 0.33974 0.34652 0.36945 0.37243 Eigenvalues --- 0.37269 0.50708 0.63120 0.79950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.52507153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00637 0.01138 -0.01775 Iteration 1 RMS(Cart)= 0.00033632 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04166 -0.00001 0.00001 -0.00002 -0.00001 2.04165 R2 2.04227 0.00001 0.00002 0.00009 0.00010 2.04237 R3 2.52293 0.00030 -0.00006 0.00052 0.00046 2.52339 R4 2.06871 -0.00005 -0.00004 -0.00024 -0.00029 2.06843 R5 2.77488 -0.00005 0.00001 -0.00012 -0.00011 2.77477 R6 2.06878 -0.00008 -0.00003 -0.00032 -0.00035 2.06843 R7 2.52366 -0.00027 -0.00004 -0.00043 -0.00047 2.52319 R8 2.04170 -0.00005 0.00000 -0.00014 -0.00014 2.04155 R9 2.04229 -0.00002 0.00000 -0.00003 -0.00003 2.04227 A1 1.97486 -0.00003 0.00000 -0.00020 -0.00020 1.97466 A2 2.14746 0.00001 0.00001 0.00007 0.00008 2.14754 A3 2.16086 0.00002 -0.00001 0.00013 0.00012 2.16098 A4 2.10117 0.00001 -0.00002 0.00001 -0.00002 2.10115 A5 2.18687 -0.00001 -0.00003 -0.00011 -0.00014 2.18673 A6 1.99515 0.00000 0.00005 0.00011 0.00016 1.99531 A7 1.99489 0.00006 0.00004 0.00044 0.00048 1.99537 A8 2.18692 -0.00003 -0.00002 -0.00019 -0.00021 2.18671 A9 2.10138 -0.00003 -0.00002 -0.00025 -0.00027 2.10111 A10 2.14749 -0.00001 0.00006 0.00005 0.00011 2.14760 A11 2.16083 0.00001 0.00004 0.00016 0.00020 2.16104 A12 1.97486 0.00000 -0.00010 -0.00021 -0.00031 1.97455 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.901789D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0003 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3355 -DE/DX = -0.0003 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1514 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0405 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8081 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.388 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2984 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3136 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2985 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3014 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4002 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0422 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8065 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1512 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873937 1.423815 -0.000004 2 1 0 -3.380350 2.378178 0.000015 3 1 0 -3.552545 0.582713 -0.000022 4 6 0 -1.544121 1.305396 -0.000004 5 1 0 -0.908777 2.196879 0.000016 6 6 0 -0.805273 0.036417 -0.000028 7 1 0 0.283656 0.149160 -0.000024 8 6 0 -1.358848 -1.178907 -0.000054 9 1 0 -0.778836 -2.090441 -0.000071 10 1 0 -2.425324 -1.353883 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080399 0.000000 3 H 1.080723 1.803703 0.000000 4 C 1.335078 2.126640 2.134487 0.000000 5 H 2.111748 2.478214 3.097586 1.094717 0.000000 6 C 2.490832 3.480642 2.801060 1.468401 2.162940 7 H 3.405163 4.288760 3.860622 2.162787 2.369609 8 C 3.011587 4.091372 2.813469 2.491201 3.405656 9 H 4.091387 5.170728 3.852170 3.481001 4.289288 10 H 2.813692 3.852318 2.240766 2.801479 3.861066 6 7 8 9 10 6 C 0.000000 7 H 1.094750 0.000000 8 C 1.335461 2.112245 0.000000 9 H 2.127022 2.478851 1.080420 0.000000 10 H 2.134830 3.098018 1.080735 1.803730 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 1.505648 -0.510679 -0.000019 2 1 0 2.585214 -0.468272 -0.000038 3 1 0 1.120080 -1.520283 -0.000001 4 6 0 0.734352 0.579062 -0.000019 5 1 0 1.185225 1.576618 -0.000038 6 6 0 -0.734050 0.579274 0.000005 7 1 0 -1.184384 1.577110 0.000001 8 6 0 -1.505939 -0.510516 0.000031 9 1 0 -2.585514 -0.467770 0.000049 10 1 0 -1.120685 -1.520252 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7061562 5.8637063 4.5696442 ********************************************************************** 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 -- -1.03443 -0.94037 -0.80965 -0.67666 -0.62059 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18988 0.21340 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23004 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94037 -0.80965 -0.67666 -0.62059 1 1 C 1S 0.37238 -0.47512 0.36556 -0.23636 0.05430 2 1PX -0.11236 0.02020 0.09067 -0.13501 0.36384 3 1PY 0.10760 -0.10572 -0.14002 0.32969 0.13844 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 H 1S 0.12420 -0.21207 0.21785 -0.19459 0.26286 6 3 H 1S 0.15124 -0.16800 0.23392 -0.26264 -0.14129 7 4 C 1S 0.50492 -0.32654 -0.29120 0.30667 -0.01075 8 1PX -0.05686 -0.22307 0.22197 0.16562 0.30696 9 1PY -0.09637 0.10781 -0.24416 0.13917 0.30643 10 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 5 H 1S 0.17950 -0.14381 -0.20641 0.26400 0.26147 12 6 C 1S 0.50426 0.32758 -0.29119 -0.30674 -0.01045 13 1PX 0.05727 -0.22286 -0.22205 0.16531 -0.30696 14 1PY -0.09614 -0.10783 -0.24410 -0.13897 0.30648 15 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 16 7 H 1S 0.17923 0.14419 -0.20644 -0.26383 0.26160 17 8 C 1S 0.37146 0.47578 0.36571 0.23636 0.05419 18 1PX 0.11228 0.02048 -0.09067 -0.13534 -0.36336 19 1PY 0.10729 0.10586 -0.13994 -0.32941 0.13877 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 9 H 1S 0.12384 0.21229 0.21790 0.19473 0.26253 22 10 H 1S 0.15094 0.16832 0.23398 0.26245 -0.14138 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43937 -0.43741 1 1 C 1S -0.01545 -0.04070 -0.03630 0.00189 0.00000 2 1PX -0.11866 0.49585 -0.11045 -0.32828 0.00001 3 1PY 0.44649 0.03479 -0.39238 -0.12073 0.00001 4 1PZ 0.00000 -0.00001 0.00001 0.00001 0.43747 5 2 H 1S -0.08498 0.33742 -0.11938 -0.27515 0.00000 6 3 H 1S -0.28166 -0.15351 0.28808 0.20878 0.00000 7 4 C 1S 0.01046 -0.04936 0.08362 -0.05108 0.00000 8 1PX 0.29679 0.01398 -0.00475 0.42191 0.00001 9 1PY -0.31285 0.28801 0.35717 0.14994 0.00001 10 1PZ 0.00000 0.00000 0.00000 -0.00001 0.55600 11 5 H 1S -0.11684 0.16704 0.31683 0.23591 0.00000 12 6 C 1S 0.01059 0.04943 -0.08352 -0.05118 0.00000 13 1PX -0.29698 0.01389 -0.00437 -0.42189 0.00001 14 1PY -0.31273 -0.28819 -0.35730 0.14980 0.00001 15 1PZ 0.00001 0.00000 0.00000 0.00001 0.55555 16 7 H 1S -0.11677 -0.16711 -0.31705 0.23562 0.00000 17 8 C 1S -0.01542 0.04069 0.03631 0.00192 0.00000 18 1PX 0.11876 0.49621 -0.11070 0.32796 0.00001 19 1PY 0.44655 -0.03499 0.39256 -0.12037 0.00001 20 1PZ -0.00001 -0.00001 0.00000 0.00000 0.43687 21 9 H 1S -0.08491 -0.33769 0.11972 -0.27488 0.00000 22 10 H 1S -0.28170 0.15366 -0.28830 0.20839 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07396 0.16135 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 0.01006 0.09245 2 1PX -0.00001 0.00001 -0.00001 0.14131 -0.02256 3 1PY -0.00001 0.00001 -0.00001 0.00646 0.32165 4 1PZ -0.56510 0.55561 -0.42495 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.22264 -0.08047 6 3 H 1S 0.00000 0.00000 0.00000 0.09290 0.24208 7 4 C 1S 0.00000 0.00000 0.00000 -0.27637 0.02275 8 1PX -0.00001 -0.00001 0.00001 0.58435 -0.01512 9 1PY -0.00001 -0.00001 0.00001 0.02492 0.40263 10 1PZ -0.42444 -0.43695 0.56550 -0.00001 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05686 -0.39964 12 6 C 1S 0.00000 0.00000 0.00000 0.27642 0.02221 13 1PX 0.00001 -0.00001 -0.00001 0.58434 0.01569 14 1PY 0.00001 -0.00001 -0.00001 -0.02540 0.40272 15 1PZ 0.42502 -0.43739 -0.56517 -0.00001 -0.00001 16 7 H 1S 0.00000 0.00000 0.00000 0.05706 -0.39905 17 8 C 1S 0.00000 0.00000 0.00000 -0.01015 0.09280 18 1PX 0.00001 0.00001 0.00001 0.14117 0.02312 19 1PY 0.00001 0.00001 0.00001 -0.00666 0.32190 20 1PZ 0.56556 0.55594 0.42452 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.22253 -0.08032 22 10 H 1S 0.00000 0.00000 0.00000 -0.09293 0.24177 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21557 0.21593 0.23004 0.23270 1 1 C 1S -0.12908 -0.15728 -0.13042 0.42483 0.19074 2 1PX 0.16327 0.13385 0.46086 0.05129 0.37515 3 1PY 0.08747 -0.42230 -0.11757 -0.17478 0.07441 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 H 1S -0.06274 0.02351 -0.33805 -0.32296 -0.45952 6 3 H 1S 0.25965 -0.22634 0.16782 -0.39220 0.05505 7 4 C 1S 0.34596 0.28053 0.28036 -0.01847 0.04170 8 1PX 0.00476 0.14298 0.17064 -0.03873 -0.23810 9 1PY 0.22316 -0.30389 -0.18392 0.14151 -0.13240 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 11 5 H 1S -0.45213 -0.01169 -0.10538 -0.07516 0.15653 12 6 C 1S -0.34943 -0.31794 0.23335 -0.01740 -0.03938 13 1PX 0.00689 0.16660 -0.14883 0.03863 -0.23989 14 1PY -0.22172 0.32684 -0.14169 0.14112 0.13341 15 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 16 7 H 1S 0.45416 0.02717 -0.09712 -0.07566 -0.15926 17 8 C 1S 0.13089 0.17537 -0.10545 0.42490 -0.19150 18 1PX 0.16839 0.19745 -0.43521 -0.05211 0.37644 19 1PY -0.08666 0.43480 -0.05724 -0.17581 -0.07714 20 1PZ 0.00000 -0.00001 0.00001 0.00000 -0.00001 21 9 H 1S 0.06634 0.02332 -0.33701 -0.32361 0.46137 22 10 H 1S -0.26224 0.19969 0.19541 -0.39291 -0.05699 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14819 -0.36613 2 1PX 0.14364 0.08234 3 1PY 0.30712 0.16420 4 1PZ -0.00001 0.00000 5 2 H 1S -0.24631 0.15232 6 3 H 1S 0.18453 0.41331 7 4 C 1S -0.30141 -0.02243 8 1PX -0.24556 0.00043 9 1PY -0.09082 -0.30135 10 1PZ 0.00001 0.00000 11 5 H 1S 0.33589 0.21738 12 6 C 1S -0.30058 0.02306 13 1PX 0.24312 0.00005 14 1PY -0.08992 0.30111 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33376 -0.21774 17 8 C 1S 0.14656 0.36534 18 1PX -0.14099 0.08221 19 1PY 0.30538 -0.16458 20 1PZ 0.00000 0.00000 21 9 H 1S -0.24290 -0.15187 22 10 H 1S 0.18329 -0.41307 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.03683 1.10355 3 1PY -0.05120 0.05237 1.07864 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55662 0.80866 0.06276 -0.00001 0.85172 6 3 H 1S 0.55318 -0.31636 -0.74842 0.00001 -0.00073 7 4 C 1S 0.32473 -0.30646 0.41111 0.00000 -0.01489 8 1PX 0.27858 -0.10986 0.33481 0.00001 0.00207 9 1PY -0.42439 0.34966 -0.37438 0.00001 0.01063 10 1PZ 0.00000 0.00001 0.00001 0.96616 0.00000 11 5 H 1S -0.00907 0.00391 -0.02500 0.00000 -0.02251 12 6 C 1S -0.00324 0.02089 0.00645 0.00000 0.05300 13 1PX -0.01263 0.03207 -0.01329 0.00000 0.07935 14 1PY 0.01100 0.00252 0.00860 0.00000 -0.00775 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03978 -0.03296 0.04038 0.00000 -0.01326 17 8 C 1S -0.01939 0.01240 0.00787 0.00000 0.00666 18 1PX -0.01240 0.00432 0.00364 0.00000 0.00197 19 1PY 0.00787 -0.00364 -0.02157 0.00000 -0.00507 20 1PZ 0.00000 0.00000 0.00000 -0.25697 0.00000 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 -0.01233 0.00035 0.00000 -0.00269 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00427 1.10537 8 1PX -0.01017 0.01490 0.98046 9 1PY 0.01691 0.06267 0.03417 1.04935 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.08907 0.56165 0.33146 0.73532 -0.00001 12 6 C 1S -0.02034 0.26357 -0.47552 -0.02931 0.00001 13 1PX -0.02743 0.47548 -0.67120 -0.02858 0.00002 14 1PY 0.00068 -0.02949 0.02891 0.08299 0.00000 15 1PZ 0.00000 -0.00001 0.00002 0.00000 0.25697 16 7 H 1S 0.00664 -0.02342 0.02469 0.00523 0.00000 17 8 C 1S 0.00205 -0.00326 0.01266 0.01100 0.00000 18 1PX 0.01234 -0.02089 0.03209 -0.00252 0.00000 19 1PY 0.00034 0.00643 0.01331 0.00861 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00269 0.05297 -0.07931 -0.00771 0.00000 22 10 H 1S 0.03307 -0.02033 0.02742 0.00067 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10545 13 1PX -0.02470 -0.01493 0.98040 14 1PY 0.00523 0.06264 -0.03419 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01268 0.56169 -0.33121 0.73541 0.00000 17 8 C 1S 0.03979 0.32465 -0.27869 -0.42422 0.00001 18 1PX 0.03298 0.30657 -0.11018 -0.34977 0.00002 19 1PY 0.04040 0.41099 -0.33493 -0.37424 0.00002 20 1PZ 0.00000 -0.00001 0.00002 0.00002 0.96616 21 9 H 1S -0.01326 -0.01491 -0.00205 0.01067 0.00000 22 10 H 1S 0.00663 0.00423 0.01020 0.01693 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00911 1.12022 18 1PX -0.00395 -0.03684 1.10346 19 1PY -0.02504 -0.05116 -0.05241 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S -0.02250 0.55667 -0.80861 0.06307 0.00001 22 10 H 1S 0.08903 0.55323 0.31617 -0.74848 0.00000 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00074 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.10355 3 1PY 0.00000 0.00000 1.07864 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00000 1.10537 8 1PX 0.00000 0.00000 0.98046 9 1PY 0.00000 0.00000 0.00000 1.04935 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10545 13 1PX 0.00000 0.00000 0.98040 14 1PY 0.00000 0.00000 0.00000 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12022 18 1PX 0.00000 0.00000 1.10346 19 1PY 0.00000 0.00000 0.00000 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12014 2 1PX 1.10355 3 1PY 1.07864 4 1PZ 1.02143 5 2 H 1S 0.85172 6 3 H 1S 0.84846 7 4 C 1S 1.10537 8 1PX 0.98046 9 1PY 1.04935 10 1PZ 0.97856 11 5 H 1S 0.86233 12 6 C 1S 1.10545 13 1PX 0.98040 14 1PY 1.04931 15 1PZ 0.97856 16 7 H 1S 0.86234 17 8 C 1S 1.12022 18 1PX 1.10346 19 1PY 1.07860 20 1PZ 1.02144 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323759 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862332 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113716 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862341 0.000000 0.000000 0.000000 8 C 0.000000 4.323719 0.000000 0.000000 9 H 0.000000 0.000000 0.851727 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323759 2 H 0.148283 3 H 0.151538 4 C -0.113746 5 H 0.137668 6 C -0.113716 7 H 0.137659 8 C -0.323719 9 H 0.148273 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023938 4 C 0.023922 6 C 0.023944 8 C -0.023928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0730 Z= 0.0000 Tot= 0.0730 N-N= 7.070008405494D+01 E-N=-1.145156352409D+02 KE=-1.311494679218D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034429 -1.014431 2 O -0.940367 -0.918026 3 O -0.809646 -0.795570 4 O -0.676664 -0.666207 5 O -0.620591 -0.584011 6 O -0.550794 -0.482122 7 O -0.520905 -0.489666 8 O -0.456018 -0.443491 9 O -0.439368 -0.426601 10 O -0.437408 -0.402448 11 O -0.351688 -0.334902 12 V 0.011043 -0.246699 13 V 0.073964 -0.204908 14 V 0.161349 -0.165082 15 V 0.189883 -0.192109 16 V 0.213402 -0.227132 17 V 0.215573 -0.130327 18 V 0.215925 -0.165263 19 V 0.230044 -0.221622 20 V 0.232704 -0.178900 21 V 0.234021 -0.179227 22 V 0.244733 -0.191794 Total kinetic energy from orbitals=-1.311494679218D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C4H6|RT1714|13-Dec-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-2.873936831,1.4238154829,-0.0000036 443|H,-3.3803503975,2.3781778644,0.0000149327|H,-3.5525445897,0.582712 8587,-0.0000220954|C,-1.5441212421,1.3053955483,-0.0000036203|H,-0.908 7771313,2.1968789423,0.0000157112|C,-0.8052733822,0.036416959,-0.00002 81543|H,0.2836559243,0.149160156,-0.0000237986|C,-1.3588477453,-1.1789 067243,-0.0000539967|H,-0.7788358373,-2.0904407256,-0.0000714259|H,-2. 4253243679,-1.3538833717,-0.0000594784||Version=EM64W-G09RevD.01|State =1-A|HF=0.0469143|RMSD=2.454e-009|RMSF=9.397e-005|Dipole=0.0247696,0.0 145137,0.0000004|PG=C01 [X(C4H6)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:15:23 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.873936831,1.4238154829,-0.0000036443 H,0,-3.3803503975,2.3781778644,0.0000149327 H,0,-3.5525445897,0.5827128587,-0.0000220954 C,0,-1.5441212421,1.3053955483,-0.0000036203 H,0,-0.9087771313,2.1968789423,0.0000157112 C,0,-0.8052733822,0.036416959,-0.0000281543 H,0,0.2836559243,0.149160156,-0.0000237986 C,0,-1.3588477453,-1.1789067243,-0.0000539967 H,0,-0.7788358373,-2.0904407256,-0.0000714259 H,0,-2.4253243679,-1.3538833717,-0.0000594784 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3355 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1514 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0405 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8081 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.388 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2984 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3136 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.2985 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.3014 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.4002 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0422 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.8065 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1512 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873937 1.423815 -0.000004 2 1 0 -3.380350 2.378178 0.000015 3 1 0 -3.552545 0.582713 -0.000022 4 6 0 -1.544121 1.305396 -0.000004 5 1 0 -0.908777 2.196879 0.000016 6 6 0 -0.805273 0.036417 -0.000028 7 1 0 0.283656 0.149160 -0.000024 8 6 0 -1.358848 -1.178907 -0.000054 9 1 0 -0.778836 -2.090441 -0.000071 10 1 0 -2.425324 -1.353883 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080399 0.000000 3 H 1.080723 1.803703 0.000000 4 C 1.335078 2.126640 2.134487 0.000000 5 H 2.111748 2.478214 3.097586 1.094717 0.000000 6 C 2.490832 3.480642 2.801060 1.468401 2.162940 7 H 3.405163 4.288760 3.860622 2.162787 2.369609 8 C 3.011587 4.091372 2.813469 2.491201 3.405656 9 H 4.091387 5.170728 3.852170 3.481001 4.289288 10 H 2.813692 3.852318 2.240766 2.801479 3.861066 6 7 8 9 10 6 C 0.000000 7 H 1.094750 0.000000 8 C 1.335461 2.112245 0.000000 9 H 2.127022 2.478851 1.080420 0.000000 10 H 2.134830 3.098018 1.080735 1.803730 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 1.505648 -0.510679 -0.000019 2 1 0 2.585214 -0.468272 -0.000038 3 1 0 1.120080 -1.520283 -0.000001 4 6 0 0.734352 0.579062 -0.000019 5 1 0 1.185225 1.576618 -0.000038 6 6 0 -0.734050 0.579274 0.000005 7 1 0 -1.184384 1.577110 0.000001 8 6 0 -1.505939 -0.510516 0.000031 9 1 0 -2.585514 -0.467770 0.000049 10 1 0 -1.120685 -1.520252 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7061562 5.8637063 4.5696442 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845261979887 -0.965043823917 -0.000036113895 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 4.885347044346 -0.884905503533 -0.000071219307 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 2.116644786195 -2.872918412714 -0.000001246416 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 1.387723948460 1.094268185934 -0.000036159159 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 2.239750806482 2.979375989430 -0.000072690488 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 -1.387152617173 1.094670059391 0.000010203301 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.238161949063 2.980306824541 0.000001972195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.845813158639 -0.964734537743 0.000059038409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.885913113928 -0.883957535150 0.000091974875 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 -2.117788489243 -2.872860664558 0.000069397204 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 70.7000840549 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\butadiene\butadiene_rt.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) = 0.469143399889E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.08D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.44D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.82D-08 Max=3.35D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.98D-09 Max=2.98D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03443 -0.94037 -0.80965 -0.67666 -0.62059 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18988 0.21340 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23004 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94037 -0.80965 -0.67666 -0.62059 1 1 C 1S 0.37238 -0.47512 0.36556 -0.23636 0.05430 2 1PX -0.11236 0.02020 0.09067 -0.13501 0.36384 3 1PY 0.10760 -0.10572 -0.14002 0.32969 0.13844 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 H 1S 0.12420 -0.21207 0.21785 -0.19459 0.26286 6 3 H 1S 0.15124 -0.16800 0.23392 -0.26264 -0.14129 7 4 C 1S 0.50492 -0.32654 -0.29120 0.30667 -0.01075 8 1PX -0.05686 -0.22307 0.22197 0.16562 0.30696 9 1PY -0.09637 0.10781 -0.24416 0.13917 0.30643 10 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 5 H 1S 0.17950 -0.14381 -0.20641 0.26400 0.26147 12 6 C 1S 0.50426 0.32758 -0.29119 -0.30674 -0.01045 13 1PX 0.05727 -0.22286 -0.22205 0.16531 -0.30696 14 1PY -0.09614 -0.10783 -0.24410 -0.13897 0.30648 15 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 16 7 H 1S 0.17923 0.14419 -0.20644 -0.26383 0.26160 17 8 C 1S 0.37146 0.47578 0.36571 0.23636 0.05419 18 1PX 0.11228 0.02048 -0.09067 -0.13534 -0.36336 19 1PY 0.10729 0.10586 -0.13994 -0.32941 0.13877 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 9 H 1S 0.12384 0.21229 0.21790 0.19473 0.26253 22 10 H 1S 0.15094 0.16832 0.23398 0.26245 -0.14138 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43937 -0.43741 1 1 C 1S -0.01545 -0.04070 -0.03630 0.00189 0.00000 2 1PX -0.11866 0.49585 -0.11045 -0.32828 0.00001 3 1PY 0.44649 0.03479 -0.39238 -0.12073 0.00001 4 1PZ 0.00000 -0.00001 0.00001 0.00001 0.43747 5 2 H 1S -0.08498 0.33742 -0.11938 -0.27515 0.00000 6 3 H 1S -0.28166 -0.15351 0.28808 0.20878 0.00000 7 4 C 1S 0.01046 -0.04936 0.08362 -0.05108 0.00000 8 1PX 0.29679 0.01398 -0.00475 0.42191 0.00001 9 1PY -0.31285 0.28801 0.35717 0.14994 0.00001 10 1PZ 0.00000 0.00000 0.00000 -0.00001 0.55600 11 5 H 1S -0.11684 0.16704 0.31683 0.23591 0.00000 12 6 C 1S 0.01059 0.04943 -0.08352 -0.05118 0.00000 13 1PX -0.29698 0.01389 -0.00437 -0.42189 0.00001 14 1PY -0.31273 -0.28819 -0.35730 0.14980 0.00001 15 1PZ 0.00001 0.00000 0.00000 0.00001 0.55555 16 7 H 1S -0.11677 -0.16711 -0.31705 0.23562 0.00000 17 8 C 1S -0.01542 0.04069 0.03631 0.00192 0.00000 18 1PX 0.11876 0.49621 -0.11070 0.32796 0.00001 19 1PY 0.44655 -0.03499 0.39256 -0.12037 0.00001 20 1PZ -0.00001 -0.00001 0.00000 0.00000 0.43687 21 9 H 1S -0.08491 -0.33769 0.11972 -0.27488 0.00000 22 10 H 1S -0.28170 0.15366 -0.28830 0.20839 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07396 0.16135 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 0.01006 0.09245 2 1PX -0.00001 0.00001 -0.00001 0.14131 -0.02256 3 1PY -0.00001 0.00001 -0.00001 0.00646 0.32165 4 1PZ -0.56510 0.55561 -0.42495 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.22264 -0.08047 6 3 H 1S 0.00000 0.00000 0.00000 0.09290 0.24208 7 4 C 1S 0.00000 0.00000 0.00000 -0.27637 0.02275 8 1PX -0.00001 -0.00001 0.00001 0.58435 -0.01512 9 1PY -0.00001 -0.00001 0.00001 0.02492 0.40263 10 1PZ -0.42444 -0.43695 0.56550 -0.00001 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05686 -0.39964 12 6 C 1S 0.00000 0.00000 0.00000 0.27642 0.02221 13 1PX 0.00001 -0.00001 -0.00001 0.58434 0.01569 14 1PY 0.00001 -0.00001 -0.00001 -0.02540 0.40272 15 1PZ 0.42502 -0.43739 -0.56517 -0.00001 -0.00001 16 7 H 1S 0.00000 0.00000 0.00000 0.05706 -0.39905 17 8 C 1S 0.00000 0.00000 0.00000 -0.01015 0.09280 18 1PX 0.00001 0.00001 0.00001 0.14117 0.02312 19 1PY 0.00001 0.00001 0.00001 -0.00666 0.32190 20 1PZ 0.56556 0.55594 0.42452 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.22253 -0.08032 22 10 H 1S 0.00000 0.00000 0.00000 -0.09293 0.24177 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21557 0.21593 0.23004 0.23270 1 1 C 1S -0.12908 -0.15728 -0.13042 0.42483 0.19074 2 1PX 0.16327 0.13385 0.46086 0.05129 0.37515 3 1PY 0.08747 -0.42230 -0.11757 -0.17478 0.07441 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 H 1S -0.06274 0.02351 -0.33805 -0.32296 -0.45952 6 3 H 1S 0.25965 -0.22634 0.16782 -0.39220 0.05505 7 4 C 1S 0.34596 0.28053 0.28036 -0.01847 0.04170 8 1PX 0.00476 0.14298 0.17064 -0.03873 -0.23810 9 1PY 0.22316 -0.30389 -0.18392 0.14151 -0.13240 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 11 5 H 1S -0.45213 -0.01169 -0.10538 -0.07516 0.15653 12 6 C 1S -0.34943 -0.31794 0.23335 -0.01740 -0.03938 13 1PX 0.00689 0.16660 -0.14883 0.03863 -0.23989 14 1PY -0.22172 0.32684 -0.14169 0.14112 0.13341 15 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 16 7 H 1S 0.45416 0.02717 -0.09712 -0.07566 -0.15926 17 8 C 1S 0.13089 0.17537 -0.10545 0.42490 -0.19150 18 1PX 0.16839 0.19745 -0.43521 -0.05211 0.37644 19 1PY -0.08666 0.43480 -0.05724 -0.17581 -0.07714 20 1PZ 0.00000 -0.00001 0.00001 0.00000 -0.00001 21 9 H 1S 0.06634 0.02332 -0.33701 -0.32361 0.46137 22 10 H 1S -0.26224 0.19969 0.19541 -0.39291 -0.05699 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14819 -0.36613 2 1PX 0.14364 0.08234 3 1PY 0.30712 0.16420 4 1PZ -0.00001 0.00000 5 2 H 1S -0.24631 0.15232 6 3 H 1S 0.18453 0.41331 7 4 C 1S -0.30141 -0.02243 8 1PX -0.24556 0.00043 9 1PY -0.09082 -0.30135 10 1PZ 0.00001 0.00000 11 5 H 1S 0.33589 0.21738 12 6 C 1S -0.30058 0.02306 13 1PX 0.24312 0.00005 14 1PY -0.08992 0.30111 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33376 -0.21774 17 8 C 1S 0.14656 0.36534 18 1PX -0.14099 0.08221 19 1PY 0.30538 -0.16458 20 1PZ 0.00000 0.00000 21 9 H 1S -0.24290 -0.15187 22 10 H 1S 0.18329 -0.41307 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.03683 1.10355 3 1PY -0.05120 0.05237 1.07864 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55662 0.80866 0.06276 -0.00001 0.85172 6 3 H 1S 0.55318 -0.31636 -0.74842 0.00001 -0.00073 7 4 C 1S 0.32473 -0.30646 0.41111 0.00000 -0.01489 8 1PX 0.27858 -0.10986 0.33481 0.00001 0.00207 9 1PY -0.42439 0.34966 -0.37438 0.00001 0.01063 10 1PZ 0.00000 0.00001 0.00001 0.96616 0.00000 11 5 H 1S -0.00907 0.00391 -0.02500 0.00000 -0.02251 12 6 C 1S -0.00324 0.02089 0.00645 0.00000 0.05300 13 1PX -0.01263 0.03207 -0.01329 0.00000 0.07935 14 1PY 0.01100 0.00252 0.00860 0.00000 -0.00775 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03978 -0.03296 0.04038 0.00000 -0.01326 17 8 C 1S -0.01939 0.01240 0.00787 0.00000 0.00666 18 1PX -0.01240 0.00432 0.00364 0.00000 0.00197 19 1PY 0.00787 -0.00364 -0.02157 0.00000 -0.00507 20 1PZ 0.00000 0.00000 0.00000 -0.25697 0.00000 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 -0.01233 0.00035 0.00000 -0.00269 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00427 1.10537 8 1PX -0.01017 0.01490 0.98046 9 1PY 0.01691 0.06267 0.03417 1.04935 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.08907 0.56165 0.33146 0.73532 -0.00001 12 6 C 1S -0.02034 0.26357 -0.47552 -0.02931 0.00001 13 1PX -0.02743 0.47548 -0.67120 -0.02858 0.00002 14 1PY 0.00068 -0.02949 0.02891 0.08299 0.00000 15 1PZ 0.00000 -0.00001 0.00002 0.00000 0.25697 16 7 H 1S 0.00664 -0.02342 0.02469 0.00523 0.00000 17 8 C 1S 0.00205 -0.00326 0.01266 0.01100 0.00000 18 1PX 0.01234 -0.02089 0.03209 -0.00252 0.00000 19 1PY 0.00034 0.00643 0.01331 0.00861 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00269 0.05297 -0.07931 -0.00771 0.00000 22 10 H 1S 0.03307 -0.02033 0.02742 0.00067 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10545 13 1PX -0.02470 -0.01493 0.98040 14 1PY 0.00523 0.06264 -0.03419 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01268 0.56169 -0.33121 0.73541 0.00000 17 8 C 1S 0.03979 0.32465 -0.27869 -0.42422 0.00001 18 1PX 0.03298 0.30657 -0.11018 -0.34977 0.00002 19 1PY 0.04040 0.41099 -0.33493 -0.37424 0.00002 20 1PZ 0.00000 -0.00001 0.00002 0.00002 0.96616 21 9 H 1S -0.01326 -0.01491 -0.00205 0.01067 0.00000 22 10 H 1S 0.00663 0.00423 0.01020 0.01693 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00911 1.12022 18 1PX -0.00395 -0.03684 1.10346 19 1PY -0.02504 -0.05116 -0.05241 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S -0.02250 0.55667 -0.80861 0.06307 0.00001 22 10 H 1S 0.08903 0.55323 0.31617 -0.74848 0.00000 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00074 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.10355 3 1PY 0.00000 0.00000 1.07864 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00000 1.10537 8 1PX 0.00000 0.00000 0.98046 9 1PY 0.00000 0.00000 0.00000 1.04935 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10545 13 1PX 0.00000 0.00000 0.98040 14 1PY 0.00000 0.00000 0.00000 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12022 18 1PX 0.00000 0.00000 1.10346 19 1PY 0.00000 0.00000 0.00000 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12014 2 1PX 1.10355 3 1PY 1.07864 4 1PZ 1.02143 5 2 H 1S 0.85172 6 3 H 1S 0.84846 7 4 C 1S 1.10537 8 1PX 0.98046 9 1PY 1.04935 10 1PZ 0.97856 11 5 H 1S 0.86233 12 6 C 1S 1.10545 13 1PX 0.98040 14 1PY 1.04931 15 1PZ 0.97856 16 7 H 1S 0.86234 17 8 C 1S 1.12022 18 1PX 1.10346 19 1PY 1.07860 20 1PZ 1.02144 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323759 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862332 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113716 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862341 0.000000 0.000000 0.000000 8 C 0.000000 4.323719 0.000000 0.000000 9 H 0.000000 0.000000 0.851727 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323759 2 H 0.148283 3 H 0.151538 4 C -0.113746 5 H 0.137668 6 C -0.113716 7 H 0.137659 8 C -0.323719 9 H 0.148273 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023938 4 C 0.023922 6 C 0.023944 8 C -0.023928 APT charges: 1 1 C -0.417579 2 H 0.198349 3 H 0.158502 4 C -0.088028 5 H 0.148764 6 C -0.088069 7 H 0.148752 8 C -0.417534 9 H 0.198343 10 H 0.158495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060727 4 C 0.060736 6 C 0.060683 8 C -0.060696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0730 Z= 0.0000 Tot= 0.0730 N-N= 7.070008405494D+01 E-N=-1.145156352406D+02 KE=-1.311494679225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034429 -1.014431 2 O -0.940367 -0.918026 3 O -0.809646 -0.795570 4 O -0.676664 -0.666207 5 O -0.620591 -0.584011 6 O -0.550794 -0.482122 7 O -0.520905 -0.489666 8 O -0.456018 -0.443491 9 O -0.439368 -0.426601 10 O -0.437408 -0.402448 11 O -0.351688 -0.334902 12 V 0.011043 -0.246699 13 V 0.073964 -0.204908 14 V 0.161349 -0.165082 15 V 0.189883 -0.192109 16 V 0.213402 -0.227132 17 V 0.215573 -0.130327 18 V 0.215925 -0.165263 19 V 0.230044 -0.221622 20 V 0.232704 -0.178900 21 V 0.234021 -0.179227 22 V 0.244733 -0.191794 Total kinetic energy from orbitals=-1.311494679225D+01 Exact polarizability: 52.716 0.010 38.970 -0.001 0.000 6.698 Approx polarizability: 31.958 0.010 31.701 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1289 -8.2335 -0.1351 -0.0009 0.0022 5.1241 Low frequencies --- 13.0190 283.3232 479.5783 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6621442 1.5546337 6.0201205 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 -- -82.0595 283.3226 479.5782 Red. masses -- 1.5051 2.5511 1.1350 Frc consts -- 0.0060 0.1207 0.1538 IR Inten -- 0.0000 0.5844 7.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2373 680.8807 910.6233 Red. masses -- 2.3536 1.3047 1.5084 Frc consts -- 0.4337 0.3564 0.7369 IR Inten -- 0.1806 0.0000 4.4418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 0.01 0.12 0.02 0.00 2 1 -0.08 -0.35 0.00 0.00 0.00 0.56 0.11 -0.55 0.00 3 1 -0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 0.16 0.00 4 6 0.13 0.19 0.00 0.00 0.00 -0.12 0.08 0.01 0.00 5 1 0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 0.05 0.00 6 6 0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 0.01 0.00 7 1 0.04 -0.20 0.00 0.00 0.00 0.12 0.03 0.05 0.00 8 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 0.02 0.00 9 1 -0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 -0.55 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 0.40 0.37 0.16 0.00 7 8 9 A A A Frequencies -- 937.8505 985.7334 1042.0490 Red. masses -- 1.1599 1.4435 1.3554 Frc consts -- 0.6011 0.8264 0.8671 IR Inten -- 40.5505 0.0001 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 3 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 0.00 0.50 10 11 12 A A A Frequencies -- 1043.9917 1048.9870 1132.8527 Red. masses -- 1.5815 1.3259 1.7303 Frc consts -- 1.0156 0.8596 1.3083 IR Inten -- 28.3760 157.4704 0.2467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 -0.07 0.00 2 1 -0.09 0.50 0.00 0.00 0.00 0.47 0.04 0.02 0.00 3 1 0.37 -0.17 0.00 0.00 0.00 0.51 0.31 -0.15 0.00 4 6 0.07 0.08 0.00 0.00 0.00 0.03 0.14 0.09 0.00 5 1 0.23 -0.01 0.00 0.00 0.00 0.05 0.57 -0.13 0.00 6 6 0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 0.09 0.00 7 1 0.23 0.01 0.00 0.00 0.00 0.05 -0.57 -0.13 0.00 8 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 -0.07 0.00 9 1 -0.09 -0.50 0.00 0.00 0.00 0.48 -0.04 0.02 0.00 10 1 0.37 0.17 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.7461 1299.5735 1330.9630 Red. masses -- 1.1185 1.2641 1.1004 Frc consts -- 1.0608 1.2579 1.1485 IR Inten -- 0.5109 0.0112 10.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 0.00 2 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 3 1 -0.22 0.14 0.00 0.30 -0.16 0.00 -0.45 0.14 0.00 4 6 -0.04 -0.02 0.00 0.08 0.05 0.00 0.03 -0.03 0.00 5 1 0.58 -0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 0.00 6 6 -0.04 0.02 0.00 -0.08 0.05 0.00 0.03 0.03 0.00 7 1 0.58 0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 0.00 8 6 0.01 -0.06 0.00 0.02 -0.05 0.00 0.02 0.04 0.00 9 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 -0.14 0.00 -0.30 -0.16 0.00 -0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.6094 1774.6076 1778.5736 Red. masses -- 1.2902 8.9861 8.2117 Frc consts -- 1.3887 16.6734 15.3048 IR Inten -- 31.9618 0.2025 0.1463 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.17 -0.23 0.00 -0.26 0.37 0.00 2 1 0.01 0.53 0.00 0.14 -0.02 0.00 -0.24 -0.05 0.00 3 1 -0.42 0.11 0.00 -0.09 -0.14 0.00 0.14 0.22 0.00 4 6 0.09 0.01 0.00 -0.29 0.21 0.00 0.32 -0.40 0.00 5 1 -0.12 0.08 0.00 -0.10 0.21 0.00 -0.27 -0.09 0.00 6 6 -0.09 0.01 0.00 0.41 0.37 0.00 0.17 0.28 0.00 7 1 0.12 0.08 0.00 -0.03 0.23 0.00 -0.29 0.00 0.00 8 6 -0.02 -0.07 0.00 -0.27 -0.37 0.00 -0.17 -0.24 0.00 9 1 -0.01 0.53 0.00 -0.23 0.00 0.00 -0.16 0.05 0.00 10 1 0.42 0.11 0.00 0.14 -0.22 0.00 0.09 -0.14 0.00 19 20 21 A A A Frequencies -- 2719.5829 2722.2518 2744.4759 Red. masses -- 1.0796 1.0847 1.0823 Frc consts -- 4.7044 4.7360 4.8029 IR Inten -- 31.2421 1.0961 48.8992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 2 1 -0.37 0.01 0.00 0.44 -0.01 0.00 -0.30 0.01 0.00 3 1 -0.13 -0.40 0.00 0.14 0.45 0.00 -0.07 -0.24 0.00 4 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 5 1 0.16 0.35 0.00 -0.14 -0.30 0.00 -0.23 -0.53 0.00 6 6 -0.01 0.03 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 7 1 0.17 -0.37 0.00 0.13 -0.28 0.00 -0.24 0.54 0.00 8 6 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 9 1 -0.40 -0.01 0.00 -0.42 -0.01 0.00 -0.30 -0.01 0.00 10 1 -0.14 0.43 0.00 -0.13 0.43 0.00 -0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2753.9314 2782.5869 2789.1519 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8486 4.8138 4.8327 IR Inten -- 134.3478 141.7311 74.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 2 1 0.23 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 3 1 0.06 0.20 0.00 -0.17 -0.45 0.00 0.18 0.47 0.00 4 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 0.59 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 6 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 0.57 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 8 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 9 1 -0.22 0.00 0.00 0.51 -0.02 0.00 0.50 -0.02 0.00 10 1 -0.06 0.20 0.00 -0.18 0.47 0.00 -0.17 0.45 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.15964 307.78165 394.94130 X 1.00000 0.00001 0.00002 Y -0.00001 1.00000 0.00001 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99374 0.28141 0.21931 Rotational constants (GHZ): 20.70616 5.86371 4.56964 1 imaginary frequencies ignored. Zero-point vibrational energy 205884.3 (Joules/Mol) 49.20752 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.64 690.01 804.62 979.63 1310.18 (Kelvin) 1349.36 1418.25 1499.27 1502.07 1509.26 1629.92 1825.44 1869.79 1914.96 1944.66 2553.26 2558.97 3912.87 3916.71 3948.68 3962.29 4003.52 4012.96 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052313 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.150 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.866698D-24 -24.062132 -55.405106 Total V=0 0.101669D+13 12.007187 27.647570 Vib (Bot) 0.150614D-35 -35.822136 -82.483516 Vib (Bot) 1 0.677402D+00 -0.169154 -0.389491 Vib (Bot) 2 0.348863D+00 -0.457345 -1.053076 Vib (Bot) 3 0.278125D+00 -0.555760 -1.279685 Vib (V=0) 0.176678D+01 0.247183 0.569160 Vib (V=0) 1 0.134195D+01 0.127735 0.294121 Vib (V=0) 2 0.110968D+01 0.045196 0.104069 Vib (V=0) 3 0.107215D+01 0.030255 0.069664 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368461D+05 4.566392 10.514506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260339 0.000028080 0.000000000 2 1 -0.000011269 -0.000017657 -0.000000001 3 1 -0.000027135 0.000003728 0.000000002 4 6 0.000319565 -0.000031127 -0.000000004 5 1 -0.000021480 -0.000040960 0.000000001 6 6 -0.000022772 -0.000142178 -0.000000003 7 1 -0.000079808 -0.000049521 -0.000000003 8 6 0.000109745 0.000214414 0.000000018 9 1 -0.000022495 0.000039629 -0.000000004 10 1 0.000015989 -0.000004408 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319565 RMS 0.000093969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298821 RMS 0.000074526 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02609 0.02668 Eigenvalues --- 0.04663 0.04665 0.08556 0.08612 0.10521 Eigenvalues --- 0.10526 0.11166 0.11552 0.13745 0.16943 Eigenvalues --- 0.26847 0.26926 0.27680 0.27884 0.28075 Eigenvalues --- 0.28146 0.43030 0.77073 0.78368 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D12 1 0.51725 0.49951 0.49948 0.48174 0.02234 D3 D11 D1 D2 D9 1 0.02232 0.01123 0.01121 -0.00756 -0.00752 Angle between quadratic step and forces= 38.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025405 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04166 -0.00001 0.00000 -0.00008 -0.00008 2.04158 R2 2.04227 0.00001 0.00000 0.00001 0.00001 2.04228 R3 2.52293 0.00030 0.00000 0.00041 0.00041 2.52334 R4 2.06871 -0.00005 0.00000 -0.00022 -0.00022 2.06849 R5 2.77488 -0.00005 0.00000 -0.00012 -0.00012 2.77476 R6 2.06878 -0.00008 0.00000 -0.00028 -0.00028 2.06849 R7 2.52366 -0.00027 0.00000 -0.00031 -0.00031 2.52334 R8 2.04170 -0.00005 0.00000 -0.00012 -0.00012 2.04158 R9 2.04229 -0.00002 0.00000 -0.00002 -0.00002 2.04228 A1 1.97486 -0.00003 0.00000 -0.00018 -0.00018 1.97469 A2 2.14746 0.00001 0.00000 0.00004 0.00004 2.14751 A3 2.16086 0.00002 0.00000 0.00013 0.00013 2.16099 A4 2.10117 0.00001 0.00000 -0.00001 -0.00001 2.10116 A5 2.18687 -0.00001 0.00000 -0.00011 -0.00011 2.18676 A6 1.99515 0.00000 0.00000 0.00012 0.00012 1.99527 A7 1.99489 0.00006 0.00000 0.00039 0.00039 1.99527 A8 2.18692 -0.00003 0.00000 -0.00016 -0.00016 2.18676 A9 2.10138 -0.00003 0.00000 -0.00022 -0.00022 2.10116 A10 2.14749 -0.00001 0.00000 0.00001 0.00001 2.14751 A11 2.16083 0.00001 0.00000 0.00016 0.00016 2.16099 A12 1.97486 0.00000 0.00000 -0.00018 -0.00018 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.491054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0003 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3355 -DE/DX = -0.0003 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1514 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0405 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8081 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.388 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2984 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3136 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2985 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3014 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4002 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0422 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8065 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1512 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|RT1714|13-Dec-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.873936831,1.4238154829,-0.0000036443|H,-3.380 3503975,2.3781778644,0.0000149327|H,-3.5525445897,0.5827128587,-0.0000 220954|C,-1.5441212421,1.3053955483,-0.0000036203|H,-0.9087771313,2.19 68789423,0.0000157112|C,-0.8052733822,0.036416959,-0.0000281543|H,0.28 36559243,0.149160156,-0.0000237986|C,-1.3588477453,-1.1789067243,-0.00 00539967|H,-0.7788358373,-2.0904407256,-0.0000714259|H,-2.4253243679,- 1.3538833717,-0.0000594784||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 69143|RMSD=3.135e-010|RMSF=9.397e-005|ZeroPoint=0.0784172|Thermal=0.08 25335|Dipole=0.0247696,0.0145137,0.0000004|DipoleDeriv=-0.4103463,0.10 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AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:15:29 2016.