Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7760. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Re actant with Jmol\Reactant.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 0.73428 0.57925 0.04169 C -0.73428 0.57925 -0.04168 H 1.18457 1.57692 0.16032 H -1.18457 1.57692 -0.16036 C -1.50567 -0.51066 0.02567 H -1.11996 -1.52025 0.14752 C 1.50567 -0.51066 -0.02566 H 1.11996 -1.52025 -0.14756 H -2.58523 -0.46824 -0.0353 H 2.58523 -0.46824 0.03523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 estimate D2E/DX2 ! ! R2 R(1,3) 1.101 estimate D2E/DX2 ! ! R3 R(1,7) 1.337 estimate D2E/DX2 ! ! R4 R(2,4) 1.101 estimate D2E/DX2 ! ! R5 R(2,5) 1.337 estimate D2E/DX2 ! ! R6 R(5,6) 1.0876 estimate D2E/DX2 ! ! R7 R(5,9) 1.0821 estimate D2E/DX2 ! ! R8 R(7,8) 1.0876 estimate D2E/DX2 ! ! R9 R(7,10) 1.0821 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.4841 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.9727 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.5414 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.4842 estimate D2E/DX2 ! ! A5 A(1,2,5) 124.9726 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.5414 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.9013 estimate D2E/DX2 ! ! A8 A(2,5,9) 122.7392 estimate D2E/DX2 ! ! A9 A(6,5,9) 113.3594 estimate D2E/DX2 ! ! A10 A(1,7,8) 123.9012 estimate D2E/DX2 ! ! A11 A(1,7,10) 122.7396 estimate D2E/DX2 ! ! A12 A(8,7,10) 113.3591 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 10.6443 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -168.8658 estimate D2E/DX2 ! ! D3 D(7,1,2,4) -168.8636 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 11.6263 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -0.1854 estimate D2E/DX2 ! ! D6 D(2,1,7,10) 179.7047 estimate D2E/DX2 ! ! D7 D(3,1,7,8) -179.6654 estimate D2E/DX2 ! ! D8 D(3,1,7,10) 0.2247 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -0.1893 estimate D2E/DX2 ! ! D10 D(1,2,5,9) 179.7097 estimate D2E/DX2 ! ! D11 D(4,2,5,6) -179.6716 estimate D2E/DX2 ! ! D12 D(4,2,5,9) 0.2274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734278 0.579253 0.041689 2 6 0 -0.734278 0.579253 -0.041682 3 1 0 1.184572 1.576919 0.160318 4 1 0 -1.184573 1.576918 -0.160358 5 6 0 -1.505665 -0.510658 0.025671 6 1 0 -1.119959 -1.520248 0.147520 7 6 0 1.505665 -0.510658 -0.025655 8 1 0 1.119959 -1.520247 -0.147557 9 1 0 -2.585228 -0.468243 -0.035299 10 1 0 2.585229 -0.468243 0.035234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470921 0.000000 3 H 1.100988 2.172125 0.000000 4 H 2.172130 1.100993 2.390749 0.000000 5 C 2.491086 1.336967 3.407856 2.120302 0.000000 6 H 2.803087 2.143001 3.860501 3.113102 1.087607 7 C 1.336966 2.491086 2.120298 3.407858 3.011767 8 H 2.143004 2.803088 3.113101 3.860500 2.818365 9 H 3.481709 2.126806 4.293291 2.481966 1.082115 10 H 2.126807 3.481708 2.481970 4.293291 4.091125 6 7 8 9 10 6 H 0.000000 7 C 2.818362 0.000000 8 H 2.259270 1.087612 0.000000 9 H 1.813050 4.091124 3.853275 0.000000 10 H 3.853277 1.082111 1.813047 5.170938 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 -0.734384 0.579253 -0.039786 2 6 0 0.734384 0.579253 0.039779 3 1 0 -1.184984 1.576919 -0.157248 4 1 0 1.184985 1.576918 0.157287 5 6 0 1.505593 -0.510658 -0.029573 6 1 0 1.119573 -1.520248 -0.150422 7 6 0 -1.505593 -0.510658 0.029557 8 1 0 -1.119573 -1.520247 0.150459 9 1 0 2.585311 -0.468243 0.028599 10 1 0 -2.585312 -0.468243 -0.028534 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5711593 5.8538781 4.5699133 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387783842004 1.094629768757 -0.075184795763 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 C2 Shell 2 SP 6 bf 5 - 8 1.387783790442 1.094629798474 0.075170925983 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 H3 Shell 3 S 6 bf 9 - 9 -2.239294311156 2.979945260663 -0.297155213067 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 H4 Shell 4 S 6 bf 10 - 10 2.239296351981 2.979943441031 0.297229917853 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 C5 Shell 5 SP 6 bf 11 - 14 2.845159228080 -0.965003498363 -0.055885032093 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 H6 Shell 6 S 6 bf 15 - 15 2.115686238567 -2.872852124561 -0.284256421616 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 C7 Shell 7 SP 6 bf 16 - 19 -2.845159293662 -0.965003532847 0.055854414148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.115686016746 -2.872850229916 0.284326199022 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.885529384234 -0.884850742629 0.054044126099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.885530944016 -0.884850820718 -0.053921681936 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 70.6180648410 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) = 0.469727959746E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03129 -0.93767 -0.80635 -0.67489 -0.61893 Alpha occ. eigenvalues -- -0.54913 -0.52100 -0.45734 -0.43841 -0.43377 Alpha occ. eigenvalues -- -0.35146 Alpha virt. eigenvalues -- 0.01193 0.07326 0.16132 0.18963 0.21148 Alpha virt. eigenvalues -- 0.21558 0.21560 0.22897 0.23260 0.23337 Alpha virt. eigenvalues -- 0.24316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03129 -0.93767 -0.80635 -0.67489 -0.61893 1 1 C 1S 0.50480 -0.32735 -0.29185 -0.30714 -0.00823 2 1PX 0.05706 0.22293 -0.22326 0.16409 -0.30596 3 1PY -0.09717 0.10820 -0.24292 -0.13865 0.30535 4 1PZ 0.01070 -0.00381 0.00329 0.03304 -0.02963 5 2 C 1S 0.50480 0.32736 -0.29185 0.30714 -0.00823 6 1PX -0.05706 0.22293 0.22326 0.16409 0.30596 7 1PY -0.09717 -0.10820 -0.24292 0.13866 0.30534 8 1PZ -0.01070 -0.00381 -0.00329 0.03304 0.02964 9 3 H 1S 0.17769 -0.14311 -0.20499 -0.26453 0.26223 10 4 H 1S 0.17769 0.14311 -0.20498 0.26454 0.26223 11 5 C 1S 0.37226 0.47558 0.36618 -0.23699 0.05223 12 1PX -0.11231 -0.01994 0.09254 -0.13463 0.36275 13 1PY 0.10820 0.10652 -0.13898 0.32689 0.13938 14 1PZ 0.00604 0.00781 -0.00523 0.03153 0.02375 15 6 H 1S 0.14974 0.16668 0.23221 -0.26215 -0.14333 16 7 C 1S 0.37227 -0.47558 0.36618 0.23699 0.05222 17 1PX 0.11231 -0.01994 -0.09254 -0.13463 -0.36275 18 1PY 0.10821 -0.10652 -0.13898 -0.32689 0.13938 19 1PZ -0.00603 0.00780 0.00524 0.03154 -0.02373 20 8 H 1S 0.14974 -0.16668 0.23221 0.26215 -0.14333 21 9 H 1S 0.12423 0.21254 0.21914 -0.19385 0.26191 22 10 H 1S 0.12424 -0.21254 0.21915 0.19386 0.26191 6 7 8 9 10 O O O O O Eigenvalues -- -0.54913 -0.52100 -0.45734 -0.43841 -0.43377 1 1 C 1S 0.00953 0.04938 -0.08253 0.05007 0.01711 2 1PX -0.29543 0.00986 -0.01213 0.42188 -0.02910 3 1PY -0.31371 -0.28498 -0.32664 -0.14792 0.14906 4 1PZ 0.00084 0.08008 0.15619 0.02936 0.52509 5 2 C 1S 0.00953 -0.04938 0.08253 0.05007 -0.01711 6 1PX 0.29543 0.00985 -0.01212 -0.42188 -0.02913 7 1PY -0.31371 0.28499 0.32663 -0.14790 -0.14910 8 1PZ -0.00086 0.08010 0.15621 -0.02941 0.52508 9 3 H 1S -0.11784 -0.16890 -0.30256 -0.23647 0.08820 10 4 H 1S -0.11784 0.16891 0.30256 -0.23645 -0.08823 11 5 C 1S -0.01722 -0.03965 -0.03002 -0.00293 0.02052 12 1PX -0.12003 0.49091 -0.12607 0.32718 -0.03655 13 1PY 0.44366 0.02362 -0.39120 0.11815 0.03535 14 1PZ 0.04479 0.05827 0.04046 0.03046 0.43369 15 6 H 1S -0.28185 -0.14850 0.28849 -0.20872 -0.04513 16 7 C 1S -0.01722 0.03965 0.03002 -0.00292 -0.02054 17 1PX 0.12004 0.49091 -0.12606 -0.32718 -0.03657 18 1PY 0.44365 -0.02363 0.39121 0.11817 -0.03532 19 1PZ -0.04481 0.05826 0.04045 -0.03049 0.43369 20 8 H 1S -0.28185 0.14850 -0.28849 -0.20873 0.04510 21 9 H 1S -0.08572 0.33576 -0.12535 0.27449 0.00219 22 10 H 1S -0.08573 -0.33576 0.12535 0.27449 -0.00217 11 12 13 14 15 O V V V V Eigenvalues -- -0.35146 0.01193 0.07326 0.16132 0.18963 1 1 C 1S 0.00201 -0.00180 -0.00273 0.27589 -0.03340 2 1PX 0.01907 0.02306 -0.02551 0.58413 -0.00843 3 1PY -0.02750 -0.04259 0.06007 -0.02184 -0.39507 4 1PZ -0.42434 -0.43583 0.56013 0.03143 0.05738 5 2 C 1S 0.00201 0.00181 -0.00272 -0.27589 -0.03341 6 1PX -0.01908 0.02307 0.02551 0.58413 0.00842 7 1PY -0.02752 0.04260 0.06008 0.02183 -0.39507 8 1PZ 0.42434 -0.43583 -0.56013 0.03143 -0.05739 9 3 H 1S 0.01511 -0.01361 -0.01808 0.05581 0.40537 10 4 H 1S 0.01510 0.01361 -0.01809 -0.05581 0.40539 11 5 C 1S -0.00644 -0.00607 0.00973 0.00847 -0.08206 12 1PX -0.01981 -0.02249 -0.02842 0.14131 0.01489 13 1PY -0.06257 -0.06441 -0.03039 0.00640 -0.31571 14 1PZ 0.56055 0.55030 0.42406 0.00833 -0.02192 15 6 H 1S 0.00152 -0.00037 0.00096 0.09416 -0.24809 16 7 C 1S -0.00642 0.00605 0.00975 -0.00847 -0.08206 17 1PX 0.01979 -0.02247 0.02841 0.14131 -0.01490 18 1PY -0.06259 0.06442 -0.03039 -0.00641 -0.31572 19 1PZ -0.56055 0.55030 -0.42406 0.00832 0.02193 20 8 H 1S 0.00153 0.00039 0.00094 -0.09416 -0.24809 21 9 H 1S 0.00331 0.00157 -0.00277 -0.22154 0.08029 22 10 H 1S 0.00331 -0.00156 -0.00278 0.22153 0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21148 0.21558 0.21560 0.22897 0.23260 1 1 C 1S 0.35136 0.29277 -0.26403 0.01247 0.04482 2 1PX -0.01238 -0.15136 0.16648 0.01541 0.23872 3 1PY 0.21794 -0.31217 0.17629 0.14897 -0.12834 4 1PZ -0.01525 0.01370 -0.01553 -0.02077 0.02304 5 2 C 1S -0.35138 -0.29747 -0.25871 0.01246 -0.04466 6 1PX -0.01239 -0.15433 -0.16372 -0.01546 0.23885 7 1PY -0.21794 0.31531 0.17064 0.14891 0.12840 8 1PZ -0.01527 0.01399 0.01529 0.02076 0.02306 9 3 H 1S -0.45580 -0.01495 0.09606 -0.10941 0.15151 10 4 H 1S 0.45581 0.01666 0.09577 -0.10935 -0.15169 11 5 C 1S 0.13700 0.15719 0.12869 0.40884 -0.18690 12 1PX -0.16199 -0.16818 -0.44438 0.04739 -0.37809 13 1PY -0.07749 0.43308 0.09399 -0.19777 -0.07949 14 1PZ -0.01933 0.03927 -0.01554 -0.01882 -0.02596 15 6 H 1S -0.25763 0.22412 -0.18285 -0.40162 -0.06468 16 7 C 1S -0.13701 -0.15484 0.13151 0.40882 0.18688 17 1PX -0.16198 -0.16015 0.44734 -0.04733 -0.37803 18 1PY 0.07752 -0.43132 0.10177 -0.19777 0.07929 19 1PZ -0.01934 0.03955 0.01482 0.01885 -0.02592 20 8 H 1S 0.25766 -0.22738 -0.17881 -0.40163 0.06453 21 9 H 1S 0.05589 0.00752 0.32652 -0.30805 0.46046 22 10 H 1S -0.05588 -0.00164 0.32659 -0.30798 -0.46037 21 22 V V Eigenvalues -- 0.23337 0.24316 1 1 C 1S -0.29620 0.01664 2 1PX 0.24387 0.00309 3 1PY -0.07287 0.30696 4 1PZ 0.01905 -0.02180 5 2 C 1S -0.29621 -0.01663 6 1PX -0.24375 0.00309 7 1PY -0.07278 -0.30697 8 1PZ -0.01904 -0.02180 9 3 H 1S 0.31910 -0.21771 10 4 H 1S 0.31900 0.21771 11 5 C 1S 0.18260 -0.36962 12 1PX 0.15259 0.08164 13 1PY 0.29246 0.15374 14 1PZ 0.03636 0.01812 15 6 H 1S 0.15667 0.40719 16 7 C 1S 0.18269 0.36960 17 1PX -0.15279 0.08163 18 1PY 0.29250 -0.15372 19 1PZ -0.03636 0.01814 20 8 H 1S 0.15669 -0.40716 21 9 H 1S -0.27786 0.15680 22 10 H 1S -0.27810 -0.15681 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10741 2 1PX -0.01511 0.98010 3 1PY 0.06297 -0.03360 1.04759 4 1PZ -0.00708 0.00235 -0.00877 0.97914 5 2 C 1S 0.26325 0.47443 -0.02745 0.02833 1.10741 6 1PX -0.47443 -0.66925 0.02632 -0.04962 0.01511 7 1PY -0.02745 -0.02632 0.08334 -0.00654 0.06297 8 1PZ -0.02834 -0.04963 0.00653 0.25140 0.00708 9 3 H 1S 0.56133 -0.32972 0.73087 -0.08532 -0.02361 10 4 H 1S -0.02361 -0.02622 0.00563 0.00532 0.56133 11 5 C 1S -0.00345 -0.01251 0.01064 -0.00091 0.32464 12 1PX 0.02082 0.03191 0.00267 0.00464 -0.30677 13 1PY 0.00568 -0.01304 0.00678 -0.00658 0.41054 14 1PZ 0.00435 -0.00212 0.01051 0.00427 0.02548 15 6 H 1S -0.02019 -0.02743 0.00055 -0.00045 0.00365 16 7 C 1S 0.32464 -0.27854 -0.42330 0.02598 -0.00345 17 1PX 0.30677 -0.10833 -0.35334 -0.02041 -0.02082 18 1PY 0.41054 -0.33837 -0.36329 0.11447 0.00568 19 1PZ -0.02548 -0.02038 0.11471 0.95463 -0.00435 20 8 H 1S 0.00365 0.01059 0.01757 -0.00117 -0.02019 21 9 H 1S 0.05292 0.07911 -0.00735 0.00423 -0.01479 22 10 H 1S -0.01479 -0.00225 0.01083 -0.00072 0.05292 6 7 8 9 10 6 1PX 0.98010 7 1PY 0.03360 1.04760 8 1PZ 0.00235 0.00876 0.97914 9 3 H 1S 0.02622 0.00563 -0.00532 0.86139 10 4 H 1S 0.32971 0.73087 0.08534 -0.01185 0.86139 11 5 C 1S 0.27855 -0.42330 -0.02601 0.03926 -0.00964 12 1PX -0.10833 0.35335 -0.02043 -0.03371 0.00443 13 1PY 0.33837 -0.36329 -0.11447 0.03774 -0.02535 14 1PZ -0.02039 -0.11473 0.95462 0.02214 -0.00472 15 6 H 1S -0.01059 0.01757 0.00118 0.00665 0.08941 16 7 C 1S 0.01251 0.01064 0.00091 -0.00964 0.03926 17 1PX 0.03191 -0.00267 0.00464 -0.00442 0.03371 18 1PY 0.01304 0.00678 0.00658 -0.02535 0.03774 19 1PZ -0.00213 -0.01051 0.00427 0.00473 -0.02214 20 8 H 1S 0.02743 0.00055 0.00045 0.08941 0.00665 21 9 H 1S 0.00225 0.01083 0.00073 -0.01330 -0.02238 22 10 H 1S -0.07911 -0.00735 -0.00423 -0.02238 -0.01330 11 12 13 14 15 11 5 C 1S 1.12196 12 1PX 0.03650 1.10270 13 1PY -0.05238 0.05136 1.07642 14 1PZ -0.00256 0.00838 0.01021 1.02392 15 6 H 1S 0.55288 -0.31492 -0.74350 -0.09072 0.84743 16 7 C 1S -0.01900 0.01254 0.00873 -0.00903 0.00209 17 1PX -0.01254 0.00426 0.00259 0.00459 0.01232 18 1PY 0.00873 -0.00259 -0.01578 -0.03785 0.00010 19 1PZ 0.00903 0.00460 0.03784 -0.24721 -0.00333 20 8 H 1S 0.00209 -0.01232 0.00010 0.00333 0.03215 21 9 H 1S 0.55668 0.80755 0.06001 0.04639 -0.00211 22 10 H 1S 0.00661 -0.00209 -0.00526 0.00244 -0.00260 16 17 18 19 20 16 7 C 1S 1.12196 17 1PX -0.03650 1.10270 18 1PY -0.05238 -0.05136 1.07642 19 1PZ 0.00255 0.00838 -0.01021 1.02392 20 8 H 1S 0.55287 0.31492 -0.74350 0.09073 0.84743 21 9 H 1S 0.00661 0.00209 -0.00526 -0.00244 -0.00260 22 10 H 1S 0.55669 -0.80755 0.06001 -0.04635 -0.00210 21 22 21 9 H 1S 0.85193 22 10 H 1S 0.00710 0.85193 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10741 2 1PX 0.00000 0.98010 3 1PY 0.00000 0.00000 1.04759 4 1PZ 0.00000 0.00000 0.00000 0.97914 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10741 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98010 7 1PY 0.00000 1.04760 8 1PZ 0.00000 0.00000 0.97914 9 3 H 1S 0.00000 0.00000 0.00000 0.86139 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86139 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12196 12 1PX 0.00000 1.10270 13 1PY 0.00000 0.00000 1.07642 14 1PZ 0.00000 0.00000 0.00000 1.02392 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84743 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12196 17 1PX 0.00000 1.10270 18 1PY 0.00000 0.00000 1.07642 19 1PZ 0.00000 0.00000 0.00000 1.02392 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84743 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 0.85193 22 10 H 1S 0.00000 0.85193 Gross orbital populations: 1 1 1 C 1S 1.10741 2 1PX 0.98010 3 1PY 1.04759 4 1PZ 0.97914 5 2 C 1S 1.10741 6 1PX 0.98010 7 1PY 1.04760 8 1PZ 0.97914 9 3 H 1S 0.86139 10 4 H 1S 0.86139 11 5 C 1S 1.12196 12 1PX 1.10270 13 1PY 1.07642 14 1PZ 1.02392 15 6 H 1S 0.84743 16 7 C 1S 1.12196 17 1PX 1.10270 18 1PY 1.07642 19 1PZ 1.02392 20 8 H 1S 0.84743 21 9 H 1S 0.85193 22 10 H 1S 0.85193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114249 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114250 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861394 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861393 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.325005 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847427 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.325005 0.000000 0.000000 0.000000 8 H 0.000000 0.847427 0.000000 0.000000 9 H 0.000000 0.000000 0.851926 0.000000 10 H 0.000000 0.000000 0.000000 0.851926 Mulliken charges: 1 1 C -0.114249 2 C -0.114250 3 H 0.138606 4 H 0.138607 5 C -0.325005 6 H 0.152573 7 C -0.325005 8 H 0.152573 9 H 0.148074 10 H 0.148074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024358 2 C 0.024357 5 C -0.024357 7 C -0.024357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0829 Z= 0.0002 Tot= 0.0829 N-N= 7.061806484103D+01 E-N=-1.144051368238D+02 KE=-1.309656930009D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.031288 -1.011692 2 O -0.937671 -0.915897 3 O -0.806349 -0.792985 4 O -0.674892 -0.665413 5 O -0.618929 -0.583267 6 O -0.549134 -0.481715 7 O -0.520999 -0.489845 8 O -0.457344 -0.445132 9 O -0.438409 -0.426433 10 O -0.433767 -0.400795 11 O -0.351459 -0.335112 12 V 0.011930 -0.246458 13 V 0.073262 -0.205847 14 V 0.161325 -0.165320 15 V 0.189634 -0.195557 16 V 0.211478 -0.229685 17 V 0.215575 -0.131185 18 V 0.215600 -0.163504 19 V 0.228968 -0.221190 20 V 0.232597 -0.178729 21 V 0.233372 -0.181014 22 V 0.243157 -0.192575 Total kinetic energy from orbitals=-1.309656930009D+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 0.000085339 0.000052982 -0.000308199 2 6 -0.000086403 0.000053668 0.000307886 3 1 -0.001567427 -0.003301819 -0.000230696 4 1 0.001568448 -0.003303683 0.000233236 5 6 0.001369888 0.000172036 0.000021374 6 1 -0.001240888 0.003605718 -0.000308424 7 6 -0.001371483 0.000169833 -0.000032732 8 1 0.001241201 0.003607384 0.000313396 9 1 0.001033317 -0.000528147 0.000094400 10 1 -0.001031993 -0.000527971 -0.000090241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607384 RMS 0.001447575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003823900 RMS 0.001662318 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 --- 0.01151 0.02086 0.02086 0.02923 0.02923 Eigenvalues --- 0.02923 0.02923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33573 0.33573 0.35090 0.35091 0.35630 Eigenvalues --- 0.35740 0.35740 0.57890 0.57890 RFO step: Lambda=-2.58034105D-04 EMin= 1.15061199D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01070228 RMS(Int)= 0.00004613 Iteration 2 RMS(Cart)= 0.00006181 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77964 -0.00266 0.00000 -0.00746 -0.00746 2.77218 R2 2.08057 -0.00366 0.00000 -0.01089 -0.01089 2.06968 R3 2.52650 -0.00333 0.00000 -0.00575 -0.00575 2.52075 R4 2.08057 -0.00366 0.00000 -0.01089 -0.01089 2.06968 R5 2.52650 -0.00333 0.00000 -0.00575 -0.00575 2.52075 R6 2.05528 -0.00382 0.00000 -0.01088 -0.01088 2.04440 R7 2.04490 -0.00106 0.00000 -0.00296 -0.00296 2.04195 R8 2.05529 -0.00382 0.00000 -0.01089 -0.01089 2.04440 R9 2.04489 -0.00106 0.00000 -0.00295 -0.00295 2.04194 A1 1.99812 -0.00045 0.00000 -0.00217 -0.00217 1.99595 A2 2.18118 0.00076 0.00000 0.00347 0.00347 2.18465 A3 2.10384 -0.00031 0.00000 -0.00129 -0.00129 2.10256 A4 1.99813 -0.00045 0.00000 -0.00217 -0.00217 1.99595 A5 2.18118 0.00076 0.00000 0.00347 0.00347 2.18466 A6 2.10384 -0.00031 0.00000 -0.00129 -0.00129 2.10256 A7 2.16249 -0.00051 0.00000 -0.00318 -0.00319 2.15930 A8 2.14220 0.00075 0.00000 0.00471 0.00470 2.14691 A9 1.97850 -0.00024 0.00000 -0.00152 -0.00153 1.97697 A10 2.16248 -0.00051 0.00000 -0.00318 -0.00319 2.15930 A11 2.14221 0.00075 0.00000 0.00470 0.00470 2.14691 A12 1.97849 -0.00024 0.00000 -0.00152 -0.00152 1.97697 D1 0.18578 0.00021 0.00000 0.01649 0.01649 0.20227 D2 -2.94726 0.00017 0.00000 0.01453 0.01453 -2.93273 D3 -2.94723 0.00017 0.00000 0.01445 0.01445 -2.93277 D4 0.20292 0.00013 0.00000 0.01250 0.01250 0.21541 D5 -0.00324 0.00012 0.00000 0.00437 0.00437 0.00113 D6 3.13644 0.00004 0.00000 0.00155 0.00155 3.13799 D7 -3.13575 0.00007 0.00000 0.00222 0.00222 -3.13353 D8 0.00392 -0.00001 0.00000 -0.00060 -0.00060 0.00332 D9 -0.00330 0.00012 0.00000 0.00446 0.00446 0.00116 D10 3.13653 0.00003 0.00000 0.00139 0.00139 3.13792 D11 -3.13586 0.00008 0.00000 0.00239 0.00239 -3.13347 D12 0.00397 -0.00001 0.00000 -0.00067 -0.00067 0.00330 Item Value Threshold Converged? Maximum Force 0.003824 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.024759 0.001800 NO RMS Displacement 0.010687 0.001200 NO Predicted change in Energy=-1.292271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732206 0.575804 0.043304 2 6 0 -0.732205 0.575802 -0.043352 3 1 0 1.177207 1.568427 0.170565 4 1 0 -1.177212 1.568429 -0.170574 5 6 0 -1.506162 -0.508272 0.028270 6 1 0 -1.123679 -1.511559 0.160622 7 6 0 1.506165 -0.508268 -0.028318 8 1 0 1.123681 -1.511559 -0.160649 9 1 0 -2.583989 -0.467376 -0.036587 10 1 0 2.583988 -0.467381 0.036600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466973 0.000000 3 H 1.095227 2.162619 0.000000 4 H 2.162620 1.095228 2.379005 0.000000 5 C 2.487115 1.333925 3.396086 2.111974 0.000000 6 H 2.795561 2.133526 3.844541 3.098206 1.081848 7 C 1.333925 2.487114 2.111974 3.396088 3.012858 8 H 2.133526 2.795559 3.098207 3.844545 2.821055 9 H 3.477321 2.125411 4.281823 2.478200 1.080551 10 H 2.125412 3.477321 2.478204 4.281830 4.090363 6 7 8 9 10 6 H 0.000000 7 C 2.821059 0.000000 8 H 2.270208 1.081849 0.000000 9 H 1.806022 4.090367 3.853898 0.000000 10 H 3.853892 1.080550 1.806020 5.168495 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 -0.732287 0.576158 -0.041934 2 6 0 0.732287 0.576156 0.041942 3 1 0 -1.177529 1.568781 -0.168350 4 1 0 1.177533 1.568783 0.168319 5 6 0 1.506106 -0.507917 -0.031149 6 1 0 1.123374 -1.511204 -0.162775 7 6 0 -1.506108 -0.507915 0.031157 8 1 0 -1.123373 -1.511205 0.162762 9 1 0 2.584055 -0.467021 0.031662 10 1 0 -2.584052 -0.467028 -0.031715 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7740772 5.8570080 4.5835887 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 70.7189040353 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000094 0.000000 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) = 0.468444914554E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 0.000300620 0.001659447 0.000287075 2 6 -0.000300669 0.001660281 -0.000286294 3 1 -0.000128646 -0.000196496 0.000125924 4 1 0.000128837 -0.000196964 -0.000127558 5 6 -0.000916427 -0.001640476 0.000331867 6 1 -0.000363832 0.000390699 -0.000050268 7 6 0.000915376 -0.001642128 -0.000325913 8 1 0.000364129 0.000391620 0.000047682 9 1 0.000066503 -0.000213299 0.000004361 10 1 -0.000065891 -0.000212683 -0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660281 RMS 0.000682039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908623 RMS 0.000559317 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-04 DEPred=-1.29D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2084D-01 Trust test= 9.93D-01 RLast= 4.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.02086 0.02088 0.02917 0.02923 Eigenvalues --- 0.02923 0.02924 0.15546 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16120 0.21476 0.22000 Eigenvalues --- 0.29333 0.33573 0.34295 0.35090 0.35712 Eigenvalues --- 0.35740 0.38172 0.57890 0.72740 RFO step: Lambda=-3.28040801D-05 EMin= 1.05936792D-02 Quartic linear search produced a step of -0.00821. Iteration 1 RMS(Cart)= 0.01024828 RMS(Int)= 0.00004227 Iteration 2 RMS(Cart)= 0.00006200 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 0.00139 0.00006 0.00287 0.00293 2.77511 R2 2.06968 -0.00022 0.00009 -0.00210 -0.00201 2.06767 R3 2.52075 0.00191 0.00005 0.00250 0.00254 2.52330 R4 2.06968 -0.00022 0.00009 -0.00210 -0.00201 2.06767 R5 2.52075 0.00191 0.00005 0.00250 0.00254 2.52330 R6 2.04440 -0.00050 0.00009 -0.00287 -0.00278 2.04162 R7 2.04195 -0.00007 0.00002 -0.00060 -0.00058 2.04137 R8 2.04440 -0.00050 0.00009 -0.00287 -0.00278 2.04162 R9 2.04194 -0.00007 0.00002 -0.00060 -0.00058 2.04137 A1 1.99595 -0.00014 0.00002 -0.00099 -0.00097 1.99498 A2 2.18465 0.00021 -0.00003 0.00141 0.00138 2.18603 A3 2.10256 -0.00007 0.00001 -0.00042 -0.00041 2.10215 A4 1.99595 -0.00014 0.00002 -0.00099 -0.00097 1.99498 A5 2.18466 0.00021 -0.00003 0.00141 0.00138 2.18603 A6 2.10256 -0.00007 0.00001 -0.00042 -0.00041 2.10215 A7 2.15930 0.00013 0.00003 0.00038 0.00041 2.15971 A8 2.14691 0.00015 -0.00004 0.00155 0.00151 2.14842 A9 1.97697 -0.00028 0.00001 -0.00194 -0.00192 1.97505 A10 2.15930 0.00013 0.00003 0.00038 0.00041 2.15971 A11 2.14691 0.00015 -0.00004 0.00155 0.00151 2.14842 A12 1.97697 -0.00028 0.00001 -0.00193 -0.00192 1.97505 D1 0.20227 0.00016 -0.00014 0.01689 0.01676 0.21902 D2 -2.93273 0.00018 -0.00012 0.01751 0.01739 -2.91534 D3 -2.93277 0.00018 -0.00012 0.01757 0.01745 -2.91532 D4 0.21541 0.00020 -0.00010 0.01818 0.01808 0.23349 D5 0.00113 0.00000 -0.00004 0.00055 0.00052 0.00165 D6 3.13799 0.00001 -0.00001 0.00028 0.00027 3.13826 D7 -3.13353 0.00002 -0.00002 0.00127 0.00125 -3.13229 D8 0.00332 0.00003 0.00000 0.00100 0.00100 0.00432 D9 0.00116 0.00000 -0.00004 0.00052 0.00049 0.00164 D10 3.13792 0.00001 -0.00001 0.00037 0.00036 3.13828 D11 -3.13347 0.00002 -0.00002 0.00118 0.00116 -3.13231 D12 0.00330 0.00003 0.00001 0.00103 0.00103 0.00433 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.027281 0.001800 NO RMS Displacement 0.010252 0.001200 NO Predicted change in Energy=-1.642006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732803 0.575135 0.046249 2 6 0 -0.732803 0.575135 -0.046261 3 1 0 1.175380 1.566353 0.183381 4 1 0 -1.175380 1.566351 -0.183406 5 6 0 -1.509927 -0.507874 0.031953 6 1 0 -1.130887 -1.509406 0.175059 7 6 0 1.509926 -0.507874 -0.031970 8 1 0 1.130886 -1.509404 -0.175085 9 1 0 -2.587148 -0.467185 -0.037800 10 1 0 2.587149 -0.467185 0.037762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468523 0.000000 3 H 1.094163 2.162501 0.000000 4 H 2.162501 1.094163 2.379203 0.000000 5 C 2.490573 1.335271 3.396502 2.112040 0.000000 6 H 2.799151 2.133721 3.844377 3.096895 1.080378 7 C 1.335271 2.490572 2.112040 3.396500 3.020530 8 H 2.133720 2.799149 3.096895 3.844372 2.831928 9 H 3.480743 2.127228 4.282619 2.479831 1.080244 10 H 2.127229 3.480743 2.479833 4.282617 4.097282 6 7 8 9 10 6 H 0.000000 7 C 2.831929 0.000000 8 H 2.288715 1.080378 0.000000 9 H 1.803394 4.097281 3.863786 0.000000 10 H 3.863789 1.080244 1.803394 5.174849 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 -0.732854 0.575580 -0.045441 2 6 0 0.732854 0.575580 0.045437 3 1 0 -1.175584 1.566798 -0.182078 4 1 0 1.175582 1.566796 0.182092 5 6 0 1.509890 -0.507429 -0.033644 6 1 0 1.130692 -1.508960 -0.176329 7 6 0 -1.509890 -0.507430 0.033641 8 1 0 -1.130690 -1.508960 0.176333 9 1 0 2.587189 -0.466740 0.034911 10 1 0 -2.587190 -0.466741 -0.034892 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7945647 5.8312527 4.5713154 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 70.6871826018 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000079 0.000000 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) = 0.468243224109E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.000123682 -0.000240199 0.000119653 2 6 -0.000123564 -0.000240537 -0.000120281 3 1 0.000046807 0.000203517 0.000207230 4 1 -0.000046870 0.000203733 -0.000206484 5 6 0.000328578 0.000196273 0.000188004 6 1 0.000036376 -0.000204548 0.000027218 7 6 -0.000328614 0.000196289 -0.000189831 8 1 -0.000036403 -0.000204639 -0.000026315 9 1 -0.000019050 0.000045035 -0.000005928 10 1 0.000019059 0.000045076 0.000006733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328614 RMS 0.000163793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339083 RMS 0.000158506 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-05 DEPred=-1.64D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.0454D-01 1.0750D-01 Trust test= 1.23D+00 RLast= 3.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00482 0.02086 0.02086 0.02922 0.02923 Eigenvalues --- 0.02923 0.02924 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16213 0.22000 0.23429 Eigenvalues --- 0.33573 0.34202 0.35090 0.35705 0.35740 Eigenvalues --- 0.37454 0.39668 0.57890 0.84435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63312022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29697 -0.29697 Iteration 1 RMS(Cart)= 0.01794810 RMS(Int)= 0.00014346 Iteration 2 RMS(Cart)= 0.00021778 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77511 -0.00017 0.00087 -0.00030 0.00057 2.77568 R2 2.06767 0.00023 -0.00060 -0.00084 -0.00144 2.06623 R3 2.52330 -0.00022 0.00076 -0.00015 0.00061 2.52390 R4 2.06767 0.00023 -0.00060 -0.00084 -0.00144 2.06623 R5 2.52330 -0.00022 0.00076 -0.00015 0.00061 2.52390 R6 2.04162 0.00021 -0.00082 -0.00123 -0.00206 2.03956 R7 2.04137 0.00002 -0.00017 -0.00040 -0.00058 2.04079 R8 2.04162 0.00021 -0.00083 -0.00123 -0.00206 2.03956 R9 2.04137 0.00002 -0.00017 -0.00040 -0.00057 2.04079 A1 1.99498 0.00013 -0.00029 0.00014 -0.00015 1.99483 A2 2.18603 -0.00034 0.00041 -0.00120 -0.00079 2.18524 A3 2.10215 0.00021 -0.00012 0.00105 0.00093 2.10308 A4 1.99498 0.00013 -0.00029 0.00014 -0.00015 1.99483 A5 2.18603 -0.00034 0.00041 -0.00120 -0.00079 2.18525 A6 2.10215 0.00021 -0.00012 0.00105 0.00093 2.10308 A7 2.15971 0.00008 0.00012 0.00051 0.00063 2.16034 A8 2.14842 -0.00009 0.00045 0.00027 0.00072 2.14914 A9 1.97505 0.00000 -0.00057 -0.00078 -0.00135 1.97370 A10 2.15971 0.00008 0.00012 0.00051 0.00063 2.16034 A11 2.14842 -0.00009 0.00045 0.00026 0.00071 2.14914 A12 1.97505 0.00000 -0.00057 -0.00078 -0.00135 1.97370 D1 0.21902 0.00017 0.00498 0.02721 0.03219 0.25121 D2 -2.91534 0.00018 0.00516 0.02807 0.03323 -2.88211 D3 -2.91532 0.00018 0.00518 0.02804 0.03322 -2.88210 D4 0.23349 0.00020 0.00537 0.02890 0.03427 0.26776 D5 0.00165 -0.00001 0.00015 0.00017 0.00032 0.00197 D6 3.13826 -0.00001 0.00008 -0.00016 -0.00008 3.13818 D7 -3.13229 0.00001 0.00037 0.00105 0.00142 -3.13087 D8 0.00432 0.00001 0.00030 0.00072 0.00102 0.00534 D9 0.00164 -0.00001 0.00014 0.00018 0.00032 0.00197 D10 3.13828 -0.00001 0.00011 -0.00020 -0.00009 3.13819 D11 -3.13231 0.00001 0.00034 0.00109 0.00143 -3.13088 D12 0.00433 0.00001 0.00031 0.00072 0.00102 0.00535 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.050883 0.001800 NO RMS Displacement 0.017949 0.001200 NO Predicted change in Energy=-1.166248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732566 0.574421 0.052045 2 6 0 -0.732566 0.574422 -0.052062 3 1 0 1.172460 1.563135 0.208460 4 1 0 -1.172459 1.563134 -0.208483 5 6 0 -1.510934 -0.507112 0.038665 6 1 0 -1.134495 -1.505354 0.201985 7 6 0 1.510933 -0.507113 -0.038685 8 1 0 1.134495 -1.505352 -0.202010 9 1 0 -2.587297 -0.468069 -0.039980 10 1 0 2.587298 -0.468066 0.039946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468826 0.000000 3 H 1.093402 2.162071 0.000000 4 H 2.162070 1.093401 2.381698 0.000000 5 C 2.490619 1.335591 3.393428 2.112242 0.000000 6 H 2.798904 2.133437 3.838972 3.096053 1.079289 7 C 1.335591 2.490619 2.112243 3.393427 3.022856 8 H 2.133436 2.798904 3.096052 3.838969 2.837728 9 H 3.480911 2.127666 4.280571 2.481118 1.079939 10 H 2.127665 3.480911 2.481117 4.280568 4.098418 6 7 8 9 10 6 H 0.000000 7 C 2.837727 0.000000 8 H 2.304675 1.079288 0.000000 9 H 1.801427 4.098416 3.867033 0.000000 10 H 3.867036 1.079940 1.801428 5.175213 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 -0.732566 0.574850 -0.052055 2 6 0 0.732566 0.574851 0.052051 3 1 0 -1.172461 1.563564 -0.208470 4 1 0 1.172458 1.563563 0.208473 5 6 0 1.510934 -0.506683 -0.038675 6 1 0 1.134495 -1.504925 -0.201995 7 6 0 -1.510933 -0.506684 0.038675 8 1 0 -1.134495 -1.504924 0.202000 9 1 0 2.587297 -0.467640 0.039970 10 1 0 -2.587298 -0.467638 -0.039956 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8086167 5.8222158 4.5718162 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 70.6849519722 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 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) = 0.468022520235E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.000114364 -0.000926027 0.000044435 2 6 -0.000114209 -0.000926518 -0.000044604 3 1 0.000210774 0.000488589 0.000287279 4 1 -0.000211003 0.000489072 -0.000286990 5 6 0.000531922 0.000937438 0.000099971 6 1 0.000327606 -0.000675317 0.000111609 7 6 -0.000531338 0.000938222 -0.000101054 8 1 -0.000327756 -0.000675870 -0.000111159 9 1 -0.000183673 0.000175305 -0.000020216 10 1 0.000183312 0.000175105 0.000020729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938222 RMS 0.000451084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756253 RMS 0.000340640 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.21D-05 DEPred=-1.17D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 5.0454D-01 2.0008D-01 Trust test= 1.89D+00 RLast= 6.67D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.02086 0.02086 0.02922 0.02923 Eigenvalues --- 0.02923 0.02933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16069 0.16781 0.22000 0.22761 Eigenvalues --- 0.33573 0.34093 0.35090 0.35700 0.35740 Eigenvalues --- 0.38735 0.54733 0.57890 1.55969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.72031230D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.94895 0.13246 -2.08141 Iteration 1 RMS(Cart)= 0.10880278 RMS(Int)= 0.03171044 Iteration 2 RMS(Cart)= 0.04943115 RMS(Int)= 0.00099789 Iteration 3 RMS(Cart)= 0.00150363 RMS(Int)= 0.00001014 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77568 -0.00034 0.00721 -0.00124 0.00597 2.78165 R2 2.06623 0.00057 -0.00699 -0.00513 -0.01212 2.05411 R3 2.52390 -0.00074 0.00648 -0.00099 0.00548 2.52939 R4 2.06623 0.00057 -0.00700 -0.00513 -0.01213 2.05410 R5 2.52390 -0.00074 0.00648 -0.00099 0.00548 2.52938 R6 2.03956 0.00076 -0.00979 -0.00723 -0.01702 2.02254 R7 2.04079 0.00019 -0.00233 -0.00226 -0.00459 2.03620 R8 2.03956 0.00076 -0.00980 -0.00724 -0.01704 2.02252 R9 2.04079 0.00019 -0.00232 -0.00225 -0.00457 2.03622 A1 1.99483 0.00020 -0.00231 0.00087 -0.00146 1.99338 A2 2.18524 -0.00041 0.00133 -0.00725 -0.00593 2.17932 A3 2.10308 0.00021 0.00096 0.00634 0.00728 2.11036 A4 1.99483 0.00020 -0.00231 0.00087 -0.00146 1.99338 A5 2.18525 -0.00041 0.00133 -0.00725 -0.00593 2.17931 A6 2.10308 0.00021 0.00096 0.00634 0.00729 2.11036 A7 2.16034 0.00002 0.00208 0.00287 0.00495 2.16529 A8 2.14914 -0.00018 0.00455 0.00170 0.00625 2.15539 A9 1.97370 0.00016 -0.00663 -0.00459 -0.01122 1.96247 A10 2.16034 0.00002 0.00209 0.00288 0.00496 2.16530 A11 2.14914 -0.00018 0.00454 0.00168 0.00622 2.15535 A12 1.97370 0.00016 -0.00663 -0.00457 -0.01120 1.96250 D1 0.25121 0.00019 0.09761 0.18228 0.27992 0.53113 D2 -2.88211 0.00020 0.10096 0.18789 0.28885 -2.59326 D3 -2.88210 0.00020 0.10107 0.18777 0.28883 -2.59327 D4 0.26776 0.00021 0.10442 0.19338 0.29777 0.56553 D5 0.00197 -0.00001 0.00170 0.00125 0.00293 0.00490 D6 3.13818 -0.00002 0.00040 -0.00144 -0.00104 3.13713 D7 -3.13087 0.00000 0.00537 0.00708 0.01246 -3.11841 D8 0.00534 -0.00001 0.00407 0.00440 0.00848 0.01382 D9 0.00197 -0.00001 0.00164 0.00131 0.00294 0.00490 D10 3.13819 -0.00002 0.00058 -0.00159 -0.00102 3.13717 D11 -3.13088 0.00000 0.00520 0.00727 0.01248 -3.11840 D12 0.00535 -0.00001 0.00414 0.00437 0.00852 0.01387 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.430894 0.001800 NO RMS Displacement 0.156252 0.001200 NO Predicted change in Energy=-9.000120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728990 0.559234 0.101273 2 6 0 -0.728993 0.559242 -0.101295 3 1 0 1.134741 1.515849 0.420337 4 1 0 -1.134732 1.515857 -0.420352 5 6 0 -1.529038 -0.495369 0.096913 6 1 0 -1.186817 -1.453198 0.430004 7 6 0 1.529029 -0.495382 -0.096934 8 1 0 1.186817 -1.453203 -0.430020 9 1 0 -2.595520 -0.469504 -0.054672 10 1 0 2.595523 -0.469480 0.054628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471987 0.000000 3 H 1.086990 2.158866 0.000000 4 H 2.158860 1.086984 2.420178 0.000000 5 C 2.492167 1.338493 3.353404 2.113780 0.000000 6 H 2.797904 2.131149 3.768948 3.088868 1.070282 7 C 1.338493 2.492170 2.113783 3.353401 3.064205 8 H 2.131146 2.797914 3.088866 3.768952 2.927623 9 H 3.483531 2.131764 4.252306 2.491843 1.077511 10 H 2.131754 3.483530 2.491818 4.252289 4.124859 6 7 8 9 10 6 H 0.000000 7 C 2.927610 0.000000 8 H 2.524635 1.070270 0.000000 9 H 1.785220 4.124847 3.926147 0.000000 10 H 3.926156 1.077520 1.785230 5.192194 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 -0.727623 0.560813 -0.110681 2 6 0 0.727624 0.560818 0.110682 3 1 0 -1.129222 1.517429 -0.434953 4 1 0 1.129215 1.517431 0.434948 5 6 0 1.530159 -0.493794 -0.077188 6 1 0 1.192262 -1.451623 -0.414667 7 6 0 -1.530156 -0.493801 0.077186 8 1 0 -1.192272 -1.451624 0.414659 9 1 0 2.594596 -0.467931 0.088145 10 1 0 -2.594605 -0.467897 -0.088125 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1483903 5.6730044 4.5683896 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 70.6196788147 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001571 0.000000 Ang= -0.18 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) = 0.468025755692E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490145 -0.006984166 -0.001703321 2 6 -0.000489747 -0.006986505 0.001705457 3 1 0.001343470 0.002895594 0.001451467 4 1 -0.001344910 0.002898389 -0.001453013 5 6 0.003043064 0.007329696 -0.001616966 6 1 0.002783939 -0.004501584 0.001478608 7 6 -0.003037193 0.007337692 0.001617110 8 1 -0.002785112 -0.004506307 -0.001479664 9 1 -0.001444166 0.001259849 -0.000409408 10 1 0.001440510 0.001257340 0.000409730 ------------------------------------------------------------------- Cartesian Forces: Max 0.007337692 RMS 0.003306032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005921772 RMS 0.002332917 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 3.24D-07 DEPred=-9.00D-05 R=-3.59D-03 Trust test=-3.59D-03 RLast= 5.80D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45567. Iteration 1 RMS(Cart)= 0.07152839 RMS(Int)= 0.00219613 Iteration 2 RMS(Cart)= 0.00328693 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78165 -0.00248 -0.00272 0.00000 -0.00272 2.77893 R2 2.05411 0.00348 0.00552 0.00000 0.00552 2.05963 R3 2.52939 -0.00592 -0.00250 0.00000 -0.00250 2.52689 R4 2.05410 0.00348 0.00553 0.00000 0.00553 2.05963 R5 2.52938 -0.00592 -0.00250 0.00000 -0.00250 2.52689 R6 2.02254 0.00538 0.00776 0.00000 0.00776 2.03030 R7 2.03620 0.00152 0.00209 0.00000 0.00209 2.03829 R8 2.02252 0.00538 0.00777 0.00000 0.00777 2.03028 R9 2.03622 0.00151 0.00208 0.00000 0.00208 2.03830 A1 1.99338 0.00096 0.00066 0.00000 0.00067 1.99405 A2 2.17932 -0.00170 0.00270 0.00000 0.00270 2.18202 A3 2.11036 0.00074 -0.00332 0.00000 -0.00332 2.10704 A4 1.99338 0.00097 0.00066 0.00000 0.00067 1.99405 A5 2.17931 -0.00170 0.00270 0.00000 0.00271 2.18202 A6 2.11036 0.00074 -0.00332 0.00000 -0.00332 2.10705 A7 2.16529 -0.00065 -0.00226 0.00000 -0.00226 2.16304 A8 2.15539 -0.00093 -0.00285 0.00000 -0.00285 2.15254 A9 1.96247 0.00158 0.00511 0.00000 0.00511 1.96759 A10 2.16530 -0.00065 -0.00226 0.00000 -0.00226 2.16304 A11 2.15535 -0.00093 -0.00283 0.00000 -0.00283 2.15252 A12 1.96250 0.00158 0.00510 0.00000 0.00511 1.96760 D1 0.53113 0.00023 -0.12755 0.00000 -0.12756 0.40357 D2 -2.59326 0.00012 -0.13162 0.00000 -0.13162 -2.72488 D3 -2.59327 0.00012 -0.13161 0.00000 -0.13161 -2.72488 D4 0.56553 0.00000 -0.13568 0.00000 -0.13568 0.42985 D5 0.00490 -0.00014 -0.00134 0.00000 -0.00133 0.00357 D6 3.13713 -0.00007 0.00048 0.00000 0.00048 3.13761 D7 -3.11841 -0.00026 -0.00568 0.00000 -0.00568 -3.12409 D8 0.01382 -0.00019 -0.00386 0.00000 -0.00387 0.00996 D9 0.00490 -0.00014 -0.00134 0.00000 -0.00134 0.00357 D10 3.13717 -0.00007 0.00046 0.00000 0.00047 3.13764 D11 -3.11840 -0.00026 -0.00569 0.00000 -0.00569 -3.12409 D12 0.01387 -0.00019 -0.00388 0.00000 -0.00389 0.00999 Item Value Threshold Converged? Maximum Force 0.005922 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.193198 0.001800 NO RMS Displacement 0.071429 0.001200 NO Predicted change in Energy=-7.258175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731007 0.568039 0.079075 2 6 0 -0.731009 0.568043 -0.079095 3 1 0 1.154645 1.541612 0.325233 4 1 0 -1.154639 1.541615 -0.325252 5 6 0 -1.519042 -0.501831 0.070566 6 1 0 -1.158782 -1.480792 0.327768 7 6 0 1.519037 -0.501838 -0.070586 8 1 0 1.158782 -1.480794 -0.327788 9 1 0 -2.590576 -0.470010 -0.048679 10 1 0 2.590577 -0.469997 0.048638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470547 0.000000 3 H 1.089912 2.160326 0.000000 4 H 2.160322 1.089908 2.399151 0.000000 5 C 2.491468 1.337171 3.374777 2.113086 0.000000 6 H 2.798367 2.132194 3.806163 3.092151 1.074386 7 C 1.337171 2.491470 2.113088 3.374774 3.041357 8 H 2.132192 2.798373 3.092149 3.806163 2.878854 9 H 3.482352 2.129899 4.267683 2.486975 1.078618 10 H 2.129893 3.482352 2.486961 4.267672 4.109802 6 7 8 9 10 6 H 0.000000 7 C 2.878846 0.000000 8 H 2.408497 1.074379 0.000000 9 H 1.792603 4.109794 3.893234 0.000000 10 H 3.893240 1.078623 1.792608 5.182067 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 -0.730463 0.568836 -0.083963 2 6 0 0.730464 0.568838 0.083963 3 1 0 -1.152448 1.542409 -0.332943 4 1 0 1.152443 1.542410 0.332943 5 6 0 1.519478 -0.501036 -0.060435 6 1 0 1.160942 -1.479997 -0.320037 7 6 0 -1.519476 -0.501040 0.060433 8 1 0 -1.160947 -1.479997 0.320033 9 1 0 2.590192 -0.469217 0.065960 10 1 0 -2.590197 -0.469198 -0.065942 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9468102 5.7540770 4.5707302 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 70.6560149466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with Jmol\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000646 0.000000 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000972 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467465512384E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-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 0.000165540 -0.004232106 -0.000665516 2 6 -0.000165207 -0.004233648 0.000666542 3 1 0.000871519 0.001807374 0.000812808 4 1 -0.000872450 0.001809154 -0.000813421 5 6 0.001800682 0.004422974 -0.000615817 6 1 0.001667367 -0.002771943 0.000710113 7 6 -0.001797191 0.004427679 0.000615049 8 1 -0.001668114 -0.002774782 -0.000710311 9 1 -0.000876338 0.000773380 -0.000173051 10 1 0.000874191 0.000771918 0.000173604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427679 RMS 0.001977345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003475964 RMS 0.001399107 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.02089 0.02096 0.02923 0.02923 Eigenvalues --- 0.02927 0.02935 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16074 0.16937 0.22000 0.23019 Eigenvalues --- 0.33573 0.34061 0.35090 0.35698 0.35740 Eigenvalues --- 0.38726 0.41664 0.57890 1.08653 RFO step: Lambda=-1.96541827D-04 EMin= 4.10729447D-04 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.10499648 RMS(Int)= 0.00493872 Iteration 2 RMS(Cart)= 0.00757753 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77893 -0.00152 0.00000 0.00214 0.00214 2.78107 R2 2.05963 0.00214 0.00000 0.00144 0.00144 2.06107 R3 2.52689 -0.00348 0.00000 -0.00016 -0.00016 2.52673 R4 2.05963 0.00214 0.00000 0.00144 0.00144 2.06107 R5 2.52689 -0.00348 0.00000 -0.00016 -0.00016 2.52673 R6 2.03030 0.00325 0.00000 0.00076 0.00076 2.03106 R7 2.03829 0.00091 0.00000 0.00020 0.00020 2.03849 R8 2.03028 0.00326 0.00000 0.00075 0.00076 2.03104 R9 2.03830 0.00091 0.00000 0.00020 0.00020 2.03850 A1 1.99405 0.00061 0.00000 0.00250 0.00249 1.99654 A2 2.18202 -0.00104 0.00000 -0.00974 -0.00974 2.17228 A3 2.10704 0.00044 0.00000 0.00719 0.00718 2.11422 A4 1.99405 0.00061 0.00000 0.00250 0.00249 1.99654 A5 2.18202 -0.00104 0.00000 -0.00974 -0.00975 2.17227 A6 2.10705 0.00044 0.00000 0.00719 0.00718 2.11423 A7 2.16304 -0.00031 0.00000 0.00269 0.00268 2.16572 A8 2.15254 -0.00060 0.00000 -0.00097 -0.00097 2.15157 A9 1.96759 0.00092 0.00000 -0.00172 -0.00172 1.96587 A10 2.16304 -0.00031 0.00000 0.00269 0.00269 2.16573 A11 2.15252 -0.00060 0.00000 -0.00098 -0.00098 2.15154 A12 1.96760 0.00092 0.00000 -0.00172 -0.00172 1.96588 D1 0.40357 0.00024 -0.00004 0.19301 0.19298 0.59656 D2 -2.72488 0.00021 -0.00004 0.19798 0.19794 -2.52694 D3 -2.72488 0.00020 -0.00004 0.19797 0.19793 -2.52695 D4 0.42985 0.00017 -0.00004 0.20294 0.20289 0.63274 D5 0.00357 -0.00006 0.00000 -0.00118 -0.00119 0.00238 D6 3.13761 -0.00006 0.00000 -0.00259 -0.00259 3.13502 D7 -3.12409 -0.00009 0.00000 0.00412 0.00412 -3.11996 D8 0.00996 -0.00009 0.00000 0.00272 0.00272 0.01268 D9 0.00357 -0.00005 0.00000 -0.00119 -0.00120 0.00237 D10 3.13764 -0.00006 0.00000 -0.00258 -0.00258 3.13506 D11 -3.12409 -0.00009 0.00000 0.00412 0.00412 -3.11997 D12 0.00999 -0.00009 0.00000 0.00274 0.00274 0.01272 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.287015 0.001800 NO RMS Displacement 0.105740 0.001200 NO Predicted change in Energy=-1.137124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727115 0.555531 0.112957 2 6 0 -0.727118 0.555538 -0.112979 3 1 0 1.127408 1.504979 0.470560 4 1 0 -1.127401 1.504988 -0.470577 5 6 0 -1.527415 -0.492172 0.109787 6 1 0 -1.187110 -1.442206 0.479649 7 6 0 1.527406 -0.492185 -0.109805 8 1 0 1.187112 -1.442212 -0.479670 9 1 0 -2.592898 -0.469119 -0.057113 10 1 0 2.592899 -0.469097 0.057073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471679 0.000000 3 H 1.090673 2.163613 0.000000 4 H 2.163610 1.090669 2.443339 0.000000 5 C 2.486080 1.337085 3.341684 2.117896 0.000000 6 H 2.790998 2.133960 3.747396 3.097168 1.074788 7 C 1.337086 2.486084 2.117897 3.341685 3.062704 8 H 2.133959 2.791011 3.097166 3.747405 2.935761 9 H 3.478694 2.129361 4.244547 2.493137 1.078722 10 H 2.129351 3.478693 2.493112 4.244533 4.120716 6 7 8 9 10 6 H 0.000000 7 C 2.935744 0.000000 8 H 2.560707 1.074780 0.000000 9 H 1.791997 4.120706 3.926059 0.000000 10 H 3.926064 1.078729 1.792006 5.187054 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 -0.725269 0.557279 -0.124267 2 6 0 0.725271 0.557283 0.124269 3 1 0 -1.119948 1.506728 -0.488056 4 1 0 1.119945 1.506732 0.488052 5 6 0 1.528935 -0.490429 -0.086019 6 1 0 1.194424 -1.440462 -0.461131 7 6 0 -1.528933 -0.490435 0.086015 8 1 0 -1.194437 -1.440463 0.461130 9 1 0 2.591692 -0.467379 0.097440 10 1 0 -2.591700 -0.467344 -0.097422 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1577895 5.6690806 4.5907547 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 70.6161048012 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001252 0.000000 Ang= 0.14 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) = 0.465944516397E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 0.000417745 -0.004519104 -0.001564837 2 6 -0.000417870 -0.004520246 0.001566668 3 1 0.000508497 0.001120573 0.000845777 4 1 -0.000509277 0.001121941 -0.000846778 5 6 0.001704836 0.004972653 -0.001315559 6 1 0.001920821 -0.002320485 0.000868921 7 6 -0.001700170 0.004979385 0.001314521 8 1 -0.001921760 -0.002323928 -0.000869285 9 1 -0.000882455 0.000745817 -0.000251541 10 1 0.000879634 0.000743396 0.000252114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979385 RMS 0.002096156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004420817 RMS 0.001474126 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.52D-04 DEPred=-1.14D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.5227D-01 1.1893D+00 Trust test= 1.34D+00 RLast= 3.96D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.02092 0.02119 0.02908 0.02923 Eigenvalues --- 0.02923 0.02935 0.14435 0.15999 0.16000 Eigenvalues --- 0.16000 0.16058 0.16765 0.22000 0.22883 Eigenvalues --- 0.26068 0.33573 0.34750 0.35090 0.35740 Eigenvalues --- 0.35892 0.38780 0.57890 0.86290 RFO step: Lambda=-2.54691232D-04 EMin= 5.96944982D-04 Quartic linear search produced a step of 0.44609. Iteration 1 RMS(Cart)= 0.05148594 RMS(Int)= 0.00116152 Iteration 2 RMS(Cart)= 0.00173122 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78107 -0.00180 0.00095 -0.00312 -0.00217 2.77890 R2 2.06107 0.00144 0.00064 0.00880 0.00944 2.07051 R3 2.52673 -0.00442 -0.00007 -0.00739 -0.00746 2.51927 R4 2.06107 0.00144 0.00064 0.00881 0.00945 2.07051 R5 2.52673 -0.00442 -0.00007 -0.00739 -0.00746 2.51927 R6 2.03106 0.00296 0.00034 0.01454 0.01488 2.04593 R7 2.03849 0.00093 0.00009 0.00445 0.00454 2.04303 R8 2.03104 0.00296 0.00034 0.01455 0.01489 2.04593 R9 2.03850 0.00092 0.00009 0.00444 0.00453 2.04303 A1 1.99654 0.00036 0.00111 0.00226 0.00337 1.99991 A2 2.17228 -0.00063 -0.00435 -0.00446 -0.00882 2.16346 A3 2.11422 0.00028 0.00320 0.00233 0.00552 2.11975 A4 1.99654 0.00036 0.00111 0.00226 0.00337 1.99991 A5 2.17227 -0.00063 -0.00435 -0.00446 -0.00881 2.16346 A6 2.11423 0.00028 0.00320 0.00232 0.00552 2.11975 A7 2.16572 -0.00089 0.00120 -0.00749 -0.00630 2.15943 A8 2.15157 -0.00030 -0.00043 -0.00308 -0.00351 2.14806 A9 1.96587 0.00118 -0.00077 0.01059 0.00982 1.97569 A10 2.16573 -0.00089 0.00120 -0.00750 -0.00630 2.15943 A11 2.15154 -0.00029 -0.00044 -0.00305 -0.00349 2.14805 A12 1.96588 0.00118 -0.00077 0.01058 0.00981 1.97570 D1 0.59656 0.00022 0.08609 0.02009 0.10617 0.70273 D2 -2.52694 0.00010 0.08830 0.01234 0.10064 -2.42630 D3 -2.52695 0.00010 0.08830 0.01234 0.10063 -2.42631 D4 0.63274 -0.00003 0.09051 0.00459 0.09510 0.72784 D5 0.00238 -0.00009 -0.00053 -0.00505 -0.00558 -0.00320 D6 3.13502 -0.00004 -0.00116 -0.00092 -0.00207 3.13295 D7 -3.11996 -0.00023 0.00184 -0.01329 -0.01145 -3.13142 D8 0.01268 -0.00017 0.00121 -0.00916 -0.00794 0.00473 D9 0.00237 -0.00009 -0.00053 -0.00504 -0.00557 -0.00320 D10 3.13506 -0.00004 -0.00115 -0.00097 -0.00212 3.13294 D11 -3.11997 -0.00022 0.00184 -0.01327 -0.01144 -3.13140 D12 0.01272 -0.00017 0.00122 -0.00921 -0.00799 0.00473 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.143177 0.001800 NO RMS Displacement 0.051595 0.001200 NO Predicted change in Energy=-1.593668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723888 0.548060 0.128827 2 6 0 -0.723889 0.548062 -0.128857 3 1 0 1.112609 1.483516 0.546325 4 1 0 -1.112611 1.483524 -0.546343 5 6 0 -1.525991 -0.485298 0.128157 6 1 0 -1.183236 -1.422295 0.548528 7 6 0 1.525991 -0.485300 -0.128186 8 1 0 1.183241 -1.422298 -0.548556 9 1 0 -2.590481 -0.466964 -0.059877 10 1 0 2.590480 -0.466960 0.059862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470530 0.000000 3 H 1.095667 2.168795 0.000000 4 H 2.168796 1.095668 2.479018 0.000000 5 C 2.475841 1.333138 3.318630 2.121814 0.000000 6 H 2.774089 2.133578 3.703329 3.106044 1.082661 7 C 1.333139 2.475843 2.121812 3.318636 3.062729 8 H 2.133580 2.774096 3.106044 3.703342 2.945479 9 H 3.471445 2.125842 4.229035 2.495026 1.081125 10 H 2.125838 3.471444 2.495015 4.229037 4.117078 6 7 8 9 10 6 H 0.000000 7 C 2.945473 0.000000 8 H 2.608411 1.082660 0.000000 9 H 1.806420 4.117080 3.923321 0.000000 10 H 3.923314 1.081127 1.806423 5.182344 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 -0.721241 0.550005 -0.142913 2 6 0 0.721243 0.550006 0.142915 3 1 0 -1.101758 1.485462 -0.567902 4 1 0 1.101763 1.485467 0.567893 5 6 0 1.528197 -0.483355 -0.098431 6 1 0 1.193692 -1.420351 -0.525396 7 6 0 -1.528198 -0.483354 0.098432 8 1 0 -1.193700 -1.420352 0.525396 9 1 0 2.588824 -0.465022 0.110297 10 1 0 -2.588823 -0.465013 -0.110310 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2740778 5.6583664 4.6292416 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 70.6349400230 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000454 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464746636553E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316067 0.000953634 0.000097668 2 6 0.000315706 0.000954607 -0.000097530 3 1 -0.000489493 -0.000903546 -0.000404009 4 1 0.000489713 -0.000904298 0.000403781 5 6 -0.001275645 -0.000831273 -0.000021772 6 1 -0.000079522 0.000917821 -0.000297727 7 6 0.001276126 -0.000830380 0.000022951 8 1 0.000079469 0.000917789 0.000297239 9 1 0.000335766 -0.000136916 0.000209246 10 1 -0.000336052 -0.000137439 -0.000209846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276126 RMS 0.000614870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099669 RMS 0.000502546 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.20D-04 DEPred=-1.59D-04 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 4.2426D-01 6.1734D-01 Trust test= 7.52D-01 RLast= 2.06D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.02093 0.02132 0.02890 0.02923 Eigenvalues --- 0.02923 0.02961 0.14801 0.15999 0.16000 Eigenvalues --- 0.16000 0.16095 0.16628 0.22000 0.24239 Eigenvalues --- 0.31308 0.33573 0.35090 0.35442 0.35740 Eigenvalues --- 0.35933 0.38804 0.57890 0.86011 RFO step: Lambda=-3.07974495D-05 EMin= 6.07994242D-04 Quartic linear search produced a step of -0.16064. Iteration 1 RMS(Cart)= 0.03913992 RMS(Int)= 0.00061555 Iteration 2 RMS(Cart)= 0.00089872 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77890 0.00018 0.00035 0.00063 0.00098 2.77988 R2 2.07051 -0.00110 -0.00152 -0.00192 -0.00344 2.06707 R3 2.51927 0.00063 0.00120 -0.00035 0.00085 2.52012 R4 2.07051 -0.00110 -0.00152 -0.00192 -0.00344 2.06707 R5 2.51927 0.00063 0.00120 -0.00035 0.00085 2.52012 R6 2.04593 -0.00094 -0.00239 -0.00100 -0.00339 2.04254 R7 2.04303 -0.00037 -0.00073 -0.00046 -0.00119 2.04184 R8 2.04593 -0.00093 -0.00239 -0.00100 -0.00339 2.04254 R9 2.04303 -0.00037 -0.00073 -0.00046 -0.00119 2.04184 A1 1.99991 -0.00054 -0.00054 -0.00114 -0.00168 1.99822 A2 2.16346 0.00086 0.00142 -0.00110 0.00031 2.16378 A3 2.11975 -0.00032 -0.00089 0.00222 0.00133 2.12108 A4 1.99991 -0.00054 -0.00054 -0.00114 -0.00168 1.99822 A5 2.16346 0.00086 0.00142 -0.00110 0.00031 2.16377 A6 2.11975 -0.00032 -0.00089 0.00222 0.00133 2.12108 A7 2.15943 -0.00045 0.00101 -0.00260 -0.00159 2.15783 A8 2.14806 0.00040 0.00056 0.00186 0.00242 2.15048 A9 1.97569 0.00005 -0.00158 0.00073 -0.00085 1.97484 A10 2.15943 -0.00045 0.00101 -0.00260 -0.00159 2.15784 A11 2.14805 0.00040 0.00056 0.00186 0.00242 2.15047 A12 1.97570 0.00005 -0.00158 0.00073 -0.00085 1.97485 D1 0.70273 0.00001 -0.01706 0.08406 0.06701 0.76974 D2 -2.42630 0.00006 -0.01617 0.08622 0.07006 -2.35625 D3 -2.42631 0.00006 -0.01617 0.08623 0.07007 -2.35625 D4 0.72784 0.00011 -0.01528 0.08839 0.07311 0.80095 D5 -0.00320 0.00003 0.00090 -0.00076 0.00014 -0.00306 D6 3.13295 -0.00011 0.00033 -0.00401 -0.00368 3.12927 D7 -3.13142 0.00008 0.00184 0.00158 0.00342 -3.12799 D8 0.00473 -0.00005 0.00128 -0.00167 -0.00040 0.00433 D9 -0.00320 0.00003 0.00089 -0.00076 0.00014 -0.00306 D10 3.13294 -0.00011 0.00034 -0.00400 -0.00366 3.12927 D11 -3.13140 0.00008 0.00184 0.00157 0.00341 -3.12799 D12 0.00473 -0.00005 0.00128 -0.00168 -0.00039 0.00434 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.097011 0.001800 NO RMS Displacement 0.039225 0.001200 NO Predicted change in Energy=-2.028404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722088 0.538695 0.139929 2 6 0 -0.722089 0.538698 -0.139953 3 1 0 1.096134 1.461315 0.593102 4 1 0 -1.096133 1.461320 -0.593122 5 6 0 -1.535760 -0.479716 0.141528 6 1 0 -1.205216 -1.401094 0.599864 7 6 0 1.535758 -0.479719 -0.141552 8 1 0 1.205218 -1.401096 -0.599891 9 1 0 -2.597257 -0.462182 -0.059435 10 1 0 2.597257 -0.462175 0.059410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471047 0.000000 3 H 1.093848 2.166685 0.000000 4 H 2.166686 1.093848 2.492622 0.000000 5 C 2.476902 1.333589 3.301271 2.121463 0.000000 6 H 2.772872 2.131557 3.672825 3.102987 1.080865 7 C 1.333589 2.476903 2.121462 3.301273 3.084536 8 H 2.131558 2.772878 3.102986 3.672830 2.985231 9 H 3.472686 2.127087 4.215066 2.497610 1.080495 10 H 2.127084 3.472686 2.497601 4.215064 4.133870 6 7 8 9 10 6 H 0.000000 7 C 2.985225 0.000000 8 H 2.692508 1.080863 0.000000 9 H 1.803888 4.133869 3.953792 0.000000 10 H 3.953790 1.080497 1.803891 5.195874 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 -0.718530 0.541902 -0.157188 2 6 0 0.718531 0.541903 0.157189 3 1 0 -1.081620 1.464522 -0.619185 4 1 0 1.081620 1.464524 0.619184 5 6 0 1.538708 -0.476512 -0.104732 6 1 0 1.219230 -1.397889 -0.570852 7 6 0 -1.538708 -0.476513 0.104732 8 1 0 -1.219235 -1.397890 0.570852 9 1 0 2.595089 -0.458979 0.121585 10 1 0 -2.595091 -0.458967 -0.121586 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5196463 5.5868742 4.6229684 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 70.6053085423 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001241 0.000000 Ang= -0.14 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) = 0.464573207883E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070011 -0.000291406 -0.000459066 2 6 -0.000070130 -0.000291343 0.000459158 3 1 -0.000143878 -0.000150656 0.000027770 4 1 0.000143850 -0.000150712 -0.000027834 5 6 -0.000424965 0.000392383 -0.000158078 6 1 0.000279642 0.000006832 -0.000076782 7 6 0.000425953 0.000394106 0.000158362 8 1 -0.000279829 0.000006162 0.000076591 9 1 0.000114205 0.000042678 0.000003445 10 1 -0.000114859 0.000041957 -0.000003567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459158 RMS 0.000231597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367475 RMS 0.000181538 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 DE= -1.73D-05 DEPred=-2.03D-05 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 7.1352D-01 4.2196D-01 Trust test= 8.55D-01 RLast= 1.41D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00090 0.02095 0.02194 0.02846 0.02923 Eigenvalues --- 0.02923 0.03166 0.14420 0.15834 0.15999 Eigenvalues --- 0.16000 0.16000 0.16207 0.21458 0.22000 Eigenvalues --- 0.29554 0.33573 0.34116 0.35090 0.35740 Eigenvalues --- 0.35955 0.38858 0.57890 0.86163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.44088786D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89121 0.10879 Iteration 1 RMS(Cart)= 0.01137722 RMS(Int)= 0.00005912 Iteration 2 RMS(Cart)= 0.00008760 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77988 -0.00008 -0.00011 -0.00019 -0.00030 2.77957 R2 2.06707 -0.00016 0.00037 -0.00074 -0.00037 2.06671 R3 2.52012 -0.00037 -0.00009 -0.00013 -0.00022 2.51990 R4 2.06707 -0.00016 0.00037 -0.00074 -0.00037 2.06671 R5 2.52012 -0.00037 -0.00009 -0.00013 -0.00022 2.51990 R6 2.04254 0.00005 0.00037 -0.00014 0.00023 2.04277 R7 2.04184 -0.00011 0.00013 -0.00047 -0.00034 2.04150 R8 2.04254 0.00005 0.00037 -0.00014 0.00023 2.04277 R9 2.04184 -0.00011 0.00013 -0.00047 -0.00035 2.04150 A1 1.99822 -0.00024 0.00018 -0.00158 -0.00140 1.99683 A2 2.16378 0.00033 -0.00003 0.00235 0.00231 2.16609 A3 2.12108 -0.00008 -0.00014 -0.00074 -0.00089 2.12019 A4 1.99822 -0.00024 0.00018 -0.00158 -0.00140 1.99683 A5 2.16377 0.00033 -0.00003 0.00235 0.00231 2.16609 A6 2.12108 -0.00008 -0.00014 -0.00074 -0.00089 2.12019 A7 2.15783 -0.00032 0.00017 -0.00210 -0.00192 2.15591 A8 2.15048 0.00011 -0.00026 0.00087 0.00061 2.15109 A9 1.97484 0.00021 0.00009 0.00123 0.00133 1.97617 A10 2.15784 -0.00032 0.00017 -0.00210 -0.00193 2.15591 A11 2.15047 0.00011 -0.00026 0.00088 0.00062 2.15109 A12 1.97485 0.00021 0.00009 0.00123 0.00132 1.97617 D1 0.76974 0.00004 -0.00729 -0.01017 -0.01746 0.75228 D2 -2.35625 -0.00002 -0.00762 -0.01196 -0.01958 -2.37582 D3 -2.35625 -0.00002 -0.00762 -0.01196 -0.01958 -2.37583 D4 0.80095 -0.00009 -0.00795 -0.01374 -0.02169 0.77926 D5 -0.00306 -0.00006 -0.00002 -0.00132 -0.00133 -0.00439 D6 3.12927 0.00003 0.00040 0.00029 0.00069 3.12996 D7 -3.12799 -0.00013 -0.00037 -0.00322 -0.00359 -3.13158 D8 0.00433 -0.00004 0.00004 -0.00161 -0.00157 0.00277 D9 -0.00306 -0.00006 -0.00001 -0.00132 -0.00133 -0.00439 D10 3.12927 0.00003 0.00040 0.00028 0.00068 3.12996 D11 -3.12799 -0.00013 -0.00037 -0.00322 -0.00359 -3.13158 D12 0.00434 -0.00004 0.00004 -0.00162 -0.00157 0.00277 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000182 0.000300 YES Maximum Displacement 0.031030 0.001800 NO RMS Displacement 0.011378 0.001200 NO Predicted change in Energy=-3.919704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722753 0.540412 0.136020 2 6 0 -0.722754 0.540413 -0.136044 3 1 0 1.099252 1.466685 0.579133 4 1 0 -1.099252 1.466687 -0.579153 5 6 0 -1.535165 -0.480932 0.137796 6 1 0 -1.200454 -1.407161 0.583444 7 6 0 1.535165 -0.480932 -0.137821 8 1 0 1.200455 -1.407160 -0.583471 9 1 0 -2.597331 -0.461984 -0.058473 10 1 0 2.597331 -0.461982 0.058450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470888 0.000000 3 H 1.093654 2.165447 0.000000 4 H 2.165447 1.093654 2.484964 0.000000 5 C 2.478173 1.333471 3.305774 2.120673 0.000000 6 H 2.773438 2.130471 3.680714 3.101754 1.080988 7 C 1.333471 2.478174 2.120673 3.305775 3.082676 8 H 2.130471 2.773439 3.101753 3.680716 2.976868 9 H 3.473555 2.127171 4.217941 2.497022 1.080313 10 H 2.127170 3.473555 2.497019 4.217941 4.133301 6 7 8 9 10 6 H 0.000000 7 C 2.976867 0.000000 8 H 2.669468 1.080987 0.000000 9 H 1.804628 4.133301 3.948691 0.000000 10 H 3.948690 1.080314 1.804629 5.195977 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 -0.719444 0.543451 -0.152572 2 6 0 0.719444 0.543451 0.152573 3 1 0 -1.085680 1.469723 -0.604202 4 1 0 1.085681 1.469725 0.604200 5 6 0 1.537922 -0.477894 -0.102564 6 1 0 1.213519 -1.404122 -0.555773 7 6 0 -1.537922 -0.477894 0.102564 8 1 0 -1.213521 -1.404122 0.555772 9 1 0 2.595307 -0.458946 0.118013 10 1 0 -2.595307 -0.458943 -0.118016 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5014619 5.5963123 4.6186060 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 70.6108607623 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000256 0.000000 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) = 0.464526564396E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046022 -0.000130105 -0.000096123 2 6 0.000045983 -0.000130035 0.000096186 3 1 -0.000021171 0.000028409 0.000019295 4 1 0.000021157 0.000028386 -0.000019392 5 6 -0.000181287 0.000073225 -0.000105330 6 1 0.000099183 -0.000009914 0.000018745 7 6 0.000181614 0.000073773 0.000105735 8 1 -0.000099225 -0.000010148 -0.000018937 9 1 0.000066466 0.000038313 0.000030977 10 1 -0.000066699 0.000038095 -0.000031157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181614 RMS 0.000080219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102241 RMS 0.000053116 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 DE= -4.66D-06 DEPred=-3.92D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 7.1352D-01 1.2023D-01 Trust test= 1.19D+00 RLast= 4.01D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00090 0.02095 0.02230 0.02637 0.02923 Eigenvalues --- 0.02923 0.03365 0.11397 0.15843 0.15999 Eigenvalues --- 0.16000 0.16000 0.16233 0.20711 0.22000 Eigenvalues --- 0.30132 0.33573 0.34197 0.35090 0.35740 Eigenvalues --- 0.36235 0.38902 0.57890 0.85294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.61392338D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25451 -0.22856 -0.02595 Iteration 1 RMS(Cart)= 0.00163195 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77957 -0.00005 -0.00005 -0.00016 -0.00021 2.77936 R2 2.06671 0.00002 -0.00018 0.00031 0.00013 2.06683 R3 2.51990 -0.00008 -0.00003 -0.00010 -0.00014 2.51976 R4 2.06671 0.00002 -0.00018 0.00031 0.00013 2.06683 R5 2.51990 -0.00008 -0.00003 -0.00010 -0.00014 2.51976 R6 2.04277 0.00005 -0.00003 0.00034 0.00031 2.04308 R7 2.04150 -0.00007 -0.00012 -0.00016 -0.00028 2.04122 R8 2.04277 0.00005 -0.00003 0.00034 0.00031 2.04308 R9 2.04150 -0.00007 -0.00012 -0.00016 -0.00028 2.04122 A1 1.99683 -0.00007 -0.00040 -0.00028 -0.00068 1.99615 A2 2.16609 0.00008 0.00060 0.00017 0.00076 2.16685 A3 2.12019 -0.00001 -0.00019 0.00010 -0.00009 2.12010 A4 1.99683 -0.00007 -0.00040 -0.00028 -0.00068 1.99615 A5 2.16609 0.00008 0.00060 0.00017 0.00076 2.16685 A6 2.12019 -0.00001 -0.00019 0.00010 -0.00009 2.12010 A7 2.15591 -0.00010 -0.00053 -0.00056 -0.00110 2.15481 A8 2.15109 0.00002 0.00022 0.00000 0.00022 2.15131 A9 1.97617 0.00008 0.00032 0.00055 0.00087 1.97704 A10 2.15591 -0.00010 -0.00053 -0.00056 -0.00110 2.15481 A11 2.15109 0.00002 0.00022 0.00000 0.00022 2.15131 A12 1.97617 0.00008 0.00031 0.00055 0.00087 1.97704 D1 0.75228 -0.00001 -0.00271 -0.00013 -0.00283 0.74945 D2 -2.37582 0.00000 -0.00317 0.00060 -0.00257 -2.37839 D3 -2.37583 0.00000 -0.00316 0.00060 -0.00256 -2.37839 D4 0.77926 0.00000 -0.00362 0.00133 -0.00230 0.77696 D5 -0.00439 0.00000 -0.00034 -0.00006 -0.00040 -0.00479 D6 3.12996 -0.00003 0.00008 -0.00166 -0.00158 3.12838 D7 -3.13158 0.00000 -0.00082 0.00072 -0.00011 -3.13169 D8 0.00277 -0.00003 -0.00041 -0.00088 -0.00129 0.00147 D9 -0.00439 0.00000 -0.00033 -0.00006 -0.00040 -0.00479 D10 3.12996 -0.00003 0.00008 -0.00166 -0.00158 3.12838 D11 -3.13158 0.00000 -0.00082 0.00071 -0.00011 -3.13169 D12 0.00277 -0.00003 -0.00041 -0.00088 -0.00129 0.00147 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004372 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-4.438763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722757 0.540082 0.135702 2 6 0 -0.722757 0.540082 -0.135725 3 1 0 1.099024 1.467214 0.577376 4 1 0 -1.099024 1.467214 -0.577397 5 6 0 -1.535579 -0.481159 0.136925 6 1 0 -1.200034 -1.407973 0.581131 7 6 0 1.535579 -0.481158 -0.136949 8 1 0 1.200034 -1.407971 -0.581158 9 1 0 -2.597869 -0.461143 -0.057756 10 1 0 2.597869 -0.461142 0.057731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470776 0.000000 3 H 1.093721 2.164941 0.000000 4 H 2.164942 1.093721 2.482925 0.000000 5 C 2.478511 1.333398 3.306250 2.120612 0.000000 6 H 2.773166 2.129928 3.681356 3.101466 1.081154 7 C 1.333398 2.478511 2.120612 3.306249 3.083345 8 H 2.129928 2.773166 3.101466 3.681355 2.976273 9 H 3.473677 2.127105 4.217697 2.497023 1.080168 10 H 2.127105 3.473677 2.497023 4.217697 4.134255 6 7 8 9 10 6 H 0.000000 7 C 2.976273 0.000000 8 H 2.666691 1.081154 0.000000 9 H 1.805161 4.134255 3.948988 0.000000 10 H 3.948988 1.080168 1.805161 5.197022 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 -0.719489 0.543306 -0.152092 2 6 0 0.719488 0.543306 0.152092 3 1 0 -1.085628 1.470438 -0.602196 4 1 0 1.085628 1.470438 0.602197 5 6 0 1.538293 -0.477935 -0.102028 6 1 0 1.212923 -1.404748 -0.553741 7 6 0 -1.538293 -0.477935 0.102028 8 1 0 -1.212922 -1.404748 0.553742 9 1 0 2.595888 -0.457918 0.116727 10 1 0 -2.595888 -0.457918 -0.116726 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5133526 5.5953394 4.6171332 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 70.6111075188 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\Reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 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) = 0.464522813878E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019105 0.000019384 -0.000021012 2 6 0.000019120 0.000019346 0.000020965 3 1 0.000007919 0.000019517 0.000020104 4 1 -0.000007918 0.000019534 -0.000020062 5 6 -0.000052137 -0.000032898 0.000047710 6 1 -0.000001874 -0.000000622 -0.000014737 7 6 0.000052119 -0.000032850 -0.000047747 8 1 0.000001882 -0.000000648 0.000014766 9 1 0.000027997 -0.000005374 -0.000015705 10 1 -0.000028004 -0.000005389 0.000015720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052137 RMS 0.000025014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049177 RMS 0.000017576 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 DE= -3.75D-07 DEPred=-4.44D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 6.46D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00092 0.02095 0.02214 0.02746 0.02923 Eigenvalues --- 0.02923 0.03665 0.10635 0.15847 0.15999 Eigenvalues --- 0.16000 0.16000 0.16233 0.20481 0.22000 Eigenvalues --- 0.29962 0.33573 0.34314 0.35090 0.35740 Eigenvalues --- 0.35982 0.38912 0.57890 0.87541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.08486816D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75935 0.31444 -0.06666 -0.00714 Iteration 1 RMS(Cart)= 0.00066002 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 0.00001 0.00004 -0.00002 0.00002 2.77938 R2 2.06683 0.00003 -0.00008 0.00013 0.00005 2.06688 R3 2.51976 0.00005 0.00002 0.00002 0.00004 2.51980 R4 2.06683 0.00003 -0.00008 0.00013 0.00005 2.06688 R5 2.51976 0.00005 0.00002 0.00002 0.00004 2.51980 R6 2.04308 -0.00001 -0.00008 0.00006 -0.00002 2.04306 R7 2.04122 -0.00002 0.00003 -0.00010 -0.00006 2.04116 R8 2.04308 -0.00001 -0.00008 0.00006 -0.00002 2.04306 R9 2.04122 -0.00002 0.00003 -0.00010 -0.00006 2.04116 A1 1.99615 0.00000 0.00005 -0.00005 0.00000 1.99615 A2 2.16685 0.00000 -0.00001 -0.00004 -0.00005 2.16680 A3 2.12010 0.00000 -0.00003 0.00008 0.00005 2.12015 A4 1.99615 0.00000 0.00005 -0.00005 0.00000 1.99615 A5 2.16685 0.00000 -0.00001 -0.00004 -0.00005 2.16680 A6 2.12010 0.00000 -0.00003 0.00008 0.00005 2.12015 A7 2.15481 0.00001 0.00011 -0.00011 0.00000 2.15481 A8 2.15131 -0.00001 0.00001 -0.00002 -0.00001 2.15130 A9 1.97704 0.00000 -0.00012 0.00013 0.00002 1.97705 A10 2.15481 0.00001 0.00011 -0.00011 0.00000 2.15481 A11 2.15131 -0.00001 0.00001 -0.00002 -0.00001 2.15130 A12 1.97704 0.00000 -0.00012 0.00013 0.00002 1.97705 D1 0.74945 0.00001 -0.00013 0.00186 0.00173 0.75117 D2 -2.37839 0.00000 -0.00033 0.00171 0.00139 -2.37701 D3 -2.37839 0.00000 -0.00033 0.00171 0.00138 -2.37701 D4 0.77696 -0.00001 -0.00053 0.00157 0.00104 0.77800 D5 -0.00479 -0.00001 0.00000 -0.00009 -0.00009 -0.00488 D6 3.12838 0.00002 0.00041 0.00018 0.00059 3.12897 D7 -3.13169 -0.00002 -0.00021 -0.00025 -0.00046 -3.13215 D8 0.00147 0.00001 0.00019 0.00003 0.00022 0.00170 D9 -0.00479 -0.00001 0.00000 -0.00009 -0.00009 -0.00488 D10 3.12838 0.00002 0.00040 0.00018 0.00059 3.12896 D11 -3.13169 -0.00002 -0.00021 -0.00025 -0.00046 -3.13215 D12 0.00147 0.00001 0.00019 0.00003 0.00022 0.00170 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.233334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0812 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0802 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3708 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1513 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4731 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3708 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1513 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.473 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.4618 -DE/DX = 0.0 ! ! A8 A(2,5,9) 123.2609 -DE/DX = 0.0 ! ! A9 A(6,5,9) 113.2758 -DE/DX = 0.0 ! ! A10 A(1,7,8) 123.4617 -DE/DX = 0.0 ! ! A11 A(1,7,10) 123.2609 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2758 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 42.9401 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2718 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -136.2717 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 44.5164 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.2745 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 179.2427 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -179.4328 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) 0.0845 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -0.2746 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 179.2428 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -179.4329 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 0.0845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722757 0.540082 0.135702 2 6 0 -0.722757 0.540082 -0.135725 3 1 0 1.099024 1.467214 0.577376 4 1 0 -1.099024 1.467214 -0.577397 5 6 0 -1.535579 -0.481159 0.136925 6 1 0 -1.200034 -1.407973 0.581131 7 6 0 1.535579 -0.481158 -0.136949 8 1 0 1.200034 -1.407971 -0.581158 9 1 0 -2.597869 -0.461143 -0.057756 10 1 0 2.597869 -0.461142 0.057731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470776 0.000000 3 H 1.093721 2.164941 0.000000 4 H 2.164942 1.093721 2.482925 0.000000 5 C 2.478511 1.333398 3.306250 2.120612 0.000000 6 H 2.773166 2.129928 3.681356 3.101466 1.081154 7 C 1.333398 2.478511 2.120612 3.306249 3.083345 8 H 2.129928 2.773166 3.101466 3.681355 2.976273 9 H 3.473677 2.127105 4.217697 2.497023 1.080168 10 H 2.127105 3.473677 2.497023 4.217697 4.134255 6 7 8 9 10 6 H 0.000000 7 C 2.976273 0.000000 8 H 2.666691 1.081154 0.000000 9 H 1.805161 4.134255 3.948988 0.000000 10 H 3.948988 1.080168 1.805161 5.197022 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 -0.719489 0.543306 -0.152092 2 6 0 0.719488 0.543306 0.152092 3 1 0 -1.085628 1.470438 -0.602196 4 1 0 1.085628 1.470438 0.602197 5 6 0 1.538293 -0.477935 -0.102028 6 1 0 1.212923 -1.404748 -0.553741 7 6 0 -1.538293 -0.477935 0.102028 8 1 0 -1.212922 -1.404748 0.553742 9 1 0 2.595888 -0.457918 0.116727 10 1 0 -2.595888 -0.457918 -0.116726 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5133526 5.5953394 4.6171332 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68311 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41340 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06363 0.15998 0.19573 0.21085 Alpha virt. eigenvalues -- 0.21448 0.21753 0.23286 0.23333 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68311 -0.61425 1 1 C 1S 0.50840 -0.32408 -0.28402 0.30962 -0.00231 2 1PX 0.05421 0.22631 -0.23240 -0.14601 -0.29121 3 1PY -0.08924 0.10314 -0.23139 0.13399 0.30512 4 1PZ 0.03967 -0.01369 0.01211 -0.12936 -0.11770 5 2 C 1S 0.50840 0.32408 -0.28402 -0.30962 -0.00231 6 1PX -0.05421 0.22631 0.23240 -0.14601 0.29121 7 1PY -0.08924 -0.10314 -0.23139 -0.13399 0.30512 8 1PZ -0.03967 -0.01369 -0.01211 -0.12936 0.11770 9 3 H 1S 0.18137 -0.13803 -0.19877 0.27751 0.26568 10 4 H 1S 0.18137 0.13803 -0.19877 -0.27751 0.26568 11 5 C 1S 0.36780 0.47756 0.37312 0.22780 0.04138 12 1PX -0.11685 -0.02856 0.10596 0.12953 0.34822 13 1PY 0.10341 0.09711 -0.13105 -0.29631 0.14087 14 1PZ 0.02198 0.02758 -0.01884 -0.11752 0.09441 15 6 H 1S 0.14536 0.17413 0.22757 0.26518 -0.14747 16 7 C 1S 0.36780 -0.47756 0.37312 -0.22780 0.04138 17 1PX 0.11685 -0.02856 -0.10596 0.12953 -0.34822 18 1PY 0.10341 -0.09711 -0.13105 0.29631 0.14087 19 1PZ -0.02198 0.02758 0.01884 -0.11752 -0.09441 20 8 H 1S 0.14536 -0.17413 0.22757 -0.26518 -0.14747 21 9 H 1S 0.12214 0.21091 0.22882 0.17471 0.25333 22 10 H 1S 0.12214 -0.21091 0.22882 -0.17471 0.25333 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41340 1 1 C 1S 0.00867 0.05356 0.08176 0.05078 0.02544 2 1PX -0.31054 -0.04388 0.06028 0.40074 -0.08545 3 1PY -0.30625 -0.24151 0.20691 -0.14846 0.32656 4 1PZ 0.00011 0.24750 -0.25009 0.11107 0.39004 5 2 C 1S 0.00867 -0.05356 -0.08176 0.05078 -0.02544 6 1PX 0.31054 -0.04388 0.06028 -0.40074 -0.08545 7 1PY -0.30625 0.24151 -0.20691 -0.14846 -0.32656 8 1PZ -0.00011 0.24750 -0.25009 -0.11107 0.39004 9 3 H 1S -0.11284 -0.17836 0.25744 -0.23391 0.14545 10 4 H 1S -0.11284 0.17836 -0.25744 -0.23391 -0.14545 11 5 C 1S -0.01896 -0.01258 0.01539 -0.00802 0.04589 12 1PX -0.15629 0.44858 0.19207 0.31095 -0.14256 13 1PY 0.40282 -0.07117 0.38452 0.11586 -0.06678 14 1PZ 0.16551 0.15106 0.08567 0.12701 0.42747 15 6 H 1S -0.27104 -0.09264 -0.31048 -0.21706 -0.04660 16 7 C 1S -0.01896 0.01258 -0.01539 -0.00802 -0.04589 17 1PX 0.15629 0.44858 0.19206 -0.31095 -0.14256 18 1PY 0.40282 0.07117 -0.38452 0.11586 0.06678 19 1PZ -0.16551 0.15106 0.08567 -0.12701 0.42747 20 8 H 1S -0.27104 0.09264 0.31048 -0.21706 0.04660 21 9 H 1S -0.09519 0.32552 0.17127 0.27261 -0.01829 22 10 H 1S -0.09519 -0.32552 -0.17127 0.27261 0.01829 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01942 0.06363 0.15998 0.19573 1 1 C 1S 0.00551 -0.00894 -0.00691 0.27191 -0.03596 2 1PX 0.07224 0.08601 -0.09132 0.57612 -0.04518 3 1PY -0.11045 -0.16843 0.21586 -0.02106 -0.35075 4 1PZ -0.41747 -0.41351 0.49340 0.12124 0.20095 5 2 C 1S 0.00551 0.00894 -0.00691 -0.27191 -0.03596 6 1PX -0.07224 0.08601 0.09132 0.57612 0.04518 7 1PY -0.11045 0.16843 0.21586 0.02106 -0.35075 8 1PZ 0.41747 -0.41351 -0.49340 0.12124 -0.20095 9 3 H 1S 0.06042 -0.04693 -0.06001 0.05917 0.39827 10 4 H 1S 0.06042 0.04693 -0.06001 -0.05917 0.39827 11 5 C 1S -0.02259 -0.02386 0.03306 0.00374 -0.08195 12 1PX -0.07032 -0.07652 -0.10611 0.13607 0.01761 13 1PY -0.23448 -0.23095 -0.13190 0.00099 -0.29755 14 1PZ 0.49396 0.48077 0.41001 0.03058 -0.09030 15 6 H 1S 0.00852 -0.00160 0.00255 0.09533 -0.25143 16 7 C 1S -0.02259 0.02386 0.03306 -0.00374 -0.08195 17 1PX 0.07032 -0.07652 0.10611 0.13607 -0.01761 18 1PY -0.23448 0.23095 -0.13190 -0.00099 -0.29755 19 1PZ -0.49396 0.48077 -0.41001 0.03058 0.09030 20 8 H 1S 0.00852 0.00160 0.00255 -0.09533 -0.25143 21 9 H 1S 0.01041 0.00726 -0.01037 -0.21668 0.08780 22 10 H 1S 0.01041 -0.00726 -0.01037 0.21668 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21448 0.21753 0.23286 0.23333 1 1 C 1S -0.24465 0.39118 0.26616 -0.04282 -0.23152 2 1PX -0.04827 -0.15173 -0.17578 -0.22250 0.20479 3 1PY -0.29900 -0.22479 -0.14661 0.12022 0.03977 4 1PZ 0.07850 0.03256 0.04452 -0.08805 0.00819 5 2 C 1S 0.24465 -0.39118 0.26616 0.04282 -0.23152 6 1PX -0.04827 -0.15173 0.17578 -0.22250 -0.20479 7 1PY 0.29900 0.22479 -0.14661 -0.12022 0.03977 8 1PZ 0.07850 0.03256 -0.04452 -0.08805 -0.00819 9 3 H 1S 0.43672 -0.15115 -0.10854 -0.14938 0.18269 10 4 H 1S -0.43672 0.15115 -0.10854 0.14938 0.18269 11 5 C 1S -0.07928 0.19054 -0.09205 0.17774 0.40804 12 1PX 0.07966 -0.22672 0.44265 0.37061 0.11872 13 1PY 0.18312 0.36075 -0.12654 0.07853 0.09104 14 1PZ 0.10788 0.11566 0.04465 0.10356 0.05578 15 6 H 1S 0.30280 0.13316 0.13414 0.08299 -0.15277 16 7 C 1S 0.07928 -0.19054 -0.09205 -0.17774 0.40804 17 1PX 0.07966 -0.22672 -0.44265 0.37062 -0.11871 18 1PY -0.18312 -0.36075 -0.12654 -0.07853 0.09104 19 1PZ 0.10788 0.11566 -0.04465 0.10356 -0.05578 20 8 H 1S -0.30280 -0.13316 0.13414 -0.08298 -0.15277 21 9 H 1S -0.04516 0.02371 -0.35013 -0.45980 -0.39257 22 10 H 1S 0.04516 -0.02371 -0.35013 0.45980 -0.39256 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17996 0.01340 2 1PX 0.11310 0.02076 3 1PY -0.15706 0.28361 4 1PZ 0.10924 -0.08050 5 2 C 1S -0.17996 -0.01340 6 1PX -0.11310 0.02076 7 1PY -0.15706 -0.28361 8 1PZ -0.10924 -0.08050 9 3 H 1S 0.28024 -0.20763 10 4 H 1S 0.28024 0.20763 11 5 C 1S -0.20019 -0.37786 12 1PX 0.07874 0.06705 13 1PY 0.30230 0.14905 14 1PZ 0.14613 0.06873 15 6 H 1S 0.42441 0.40843 16 7 C 1S -0.20019 0.37786 17 1PX -0.07874 0.06705 18 1PY 0.30230 -0.14905 19 1PZ -0.14613 0.06873 20 8 H 1S 0.42441 -0.40843 21 9 H 1S 0.02335 0.16836 22 10 H 1S 0.02335 -0.16836 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX -0.01170 0.97877 3 1PY 0.05838 -0.02668 1.03801 4 1PZ -0.02509 0.00890 -0.03112 0.99010 5 2 C 1S 0.26147 0.46088 -0.02302 0.10645 1.10584 6 1PX -0.46088 -0.63720 0.02245 -0.18281 0.01170 7 1PY -0.02302 -0.02245 0.09253 -0.01955 0.05838 8 1PZ -0.10645 -0.18281 0.01955 0.18132 0.02509 9 3 H 1S 0.56275 -0.27302 0.68054 -0.32701 -0.02064 10 4 H 1S -0.02064 -0.02967 0.01339 0.01622 0.56275 11 5 C 1S -0.00452 -0.01082 0.00787 -0.00458 0.32542 12 1PX 0.01840 0.02879 0.00177 0.02112 -0.32345 13 1PY 0.00053 -0.00663 -0.01066 -0.01218 0.38967 14 1PZ 0.01512 -0.00266 0.03007 -0.01009 0.09254 15 6 H 1S -0.01916 -0.02848 0.00013 -0.00391 0.00429 16 7 C 1S 0.32542 -0.30032 -0.39605 0.09569 -0.00452 17 1PX 0.32345 -0.11399 -0.40473 -0.05704 -0.01840 18 1PY 0.38967 -0.39562 -0.19168 0.39912 0.00053 19 1PZ -0.09254 -0.05570 0.40167 0.80015 -0.01512 20 8 H 1S 0.00429 0.01143 0.01452 -0.00335 -0.01916 21 9 H 1S 0.05262 0.07810 -0.00602 0.01768 -0.01424 22 10 H 1S -0.01424 -0.00120 0.00994 -0.00278 0.05262 6 7 8 9 10 6 1PX 0.97877 7 1PY 0.02668 1.03801 8 1PZ 0.00890 0.03112 0.99010 9 3 H 1S 0.02967 0.01339 -0.01622 0.85879 10 4 H 1S 0.27302 0.68054 0.32701 -0.00243 0.85879 11 5 C 1S 0.30032 -0.39605 -0.09569 0.03273 -0.00798 12 1PX -0.11399 0.40473 -0.05704 -0.04100 0.00465 13 1PY 0.39562 -0.19168 -0.39912 0.00369 -0.02166 14 1PZ -0.05570 -0.40167 0.80015 0.07027 -0.01318 15 6 H 1S -0.01143 0.01452 0.00335 0.00638 0.08891 16 7 C 1S 0.01082 0.00787 0.00458 -0.00798 0.03273 17 1PX 0.02879 -0.00177 0.02112 -0.00465 0.04100 18 1PY 0.00663 -0.01066 0.01218 -0.02166 0.00369 19 1PZ -0.00266 -0.03007 -0.01009 0.01318 -0.07027 20 8 H 1S 0.02848 0.00013 0.00391 0.08891 0.00638 21 9 H 1S 0.00120 0.00994 0.00278 -0.01136 -0.02233 22 10 H 1S -0.07810 -0.00602 -0.01768 -0.02233 -0.01136 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.03933 1.09646 13 1PY -0.05135 0.04588 1.06597 14 1PZ -0.00984 0.02894 0.02950 1.04947 15 6 H 1S 0.55355 -0.27025 -0.68648 -0.34022 0.84622 16 7 C 1S -0.01063 0.01276 0.01814 -0.03157 0.00229 17 1PX -0.01276 0.00766 -0.00470 0.00013 0.00958 18 1PY 0.01814 0.00470 0.04755 -0.09508 -0.00110 19 1PZ 0.03157 0.00013 0.09508 -0.13964 -0.00727 20 8 H 1S 0.00229 -0.00958 -0.00110 0.00727 0.01505 21 9 H 1S 0.55678 0.79047 0.04351 0.17523 -0.00048 22 10 H 1S 0.00387 -0.00205 -0.00699 0.00998 -0.00279 16 17 18 19 20 16 7 C 1S 1.11921 17 1PX -0.03933 1.09646 18 1PY -0.05135 -0.04588 1.06597 19 1PZ 0.00984 0.02894 -0.02950 1.04947 20 8 H 1S 0.55355 0.27025 -0.68648 0.34022 0.84622 21 9 H 1S 0.00387 0.00205 -0.00699 -0.00998 -0.00279 22 10 H 1S 0.55678 -0.79047 0.04351 -0.17523 -0.00048 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00860 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03801 4 1PZ 0.00000 0.00000 0.00000 0.99010 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10584 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97877 7 1PY 0.00000 1.03801 8 1PZ 0.00000 0.00000 0.99010 9 3 H 1S 0.00000 0.00000 0.00000 0.85879 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85879 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.00000 1.09646 13 1PY 0.00000 0.00000 1.06597 14 1PZ 0.00000 0.00000 0.00000 1.04947 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11921 17 1PX 0.00000 1.09646 18 1PY 0.00000 0.00000 1.06597 19 1PZ 0.00000 0.00000 0.00000 1.04947 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10584 2 1PX 0.97877 3 1PY 1.03801 4 1PZ 0.99010 5 2 C 1S 1.10584 6 1PX 0.97877 7 1PY 1.03801 8 1PZ 0.99010 9 3 H 1S 0.85879 10 4 H 1S 0.85879 11 5 C 1S 1.11921 12 1PX 1.09646 13 1PY 1.06597 14 1PZ 1.04947 15 6 H 1S 0.84622 16 7 C 1S 1.11921 17 1PX 1.09646 18 1PY 1.06597 19 1PZ 1.04947 20 8 H 1S 0.84622 21 9 H 1S 0.85116 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112719 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112719 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858788 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858788 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331113 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846223 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331113 0.000000 0.000000 0.000000 8 H 0.000000 0.846223 0.000000 0.000000 9 H 0.000000 0.000000 0.851156 0.000000 10 H 0.000000 0.000000 0.000000 0.851156 Mulliken charges: 1 1 C -0.112719 2 C -0.112719 3 H 0.141212 4 H 0.141212 5 C -0.331113 6 H 0.153777 7 C -0.331113 8 H 0.153777 9 H 0.148844 10 H 0.148844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028493 2 C 0.028493 5 C -0.028493 7 C -0.028493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061110751882D+01 E-N=-1.143425532721D+02 KE=-1.311235499822D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034323 -1.013632 2 O -0.942011 -0.919934 3 O -0.802834 -0.789253 4 O -0.683105 -0.673562 5 O -0.614253 -0.577735 6 O -0.544833 -0.475401 7 O -0.536661 -0.498268 8 O -0.471813 -0.460815 9 O -0.434989 -0.423356 10 O -0.413400 -0.383814 11 O -0.358978 -0.340408 12 V 0.019419 -0.241461 13 V 0.063631 -0.213443 14 V 0.159979 -0.164512 15 V 0.195734 -0.190148 16 V 0.210855 -0.215566 17 V 0.214477 -0.145331 18 V 0.217528 -0.160842 19 V 0.232861 -0.178419 20 V 0.233332 -0.205647 21 V 0.235892 -0.192194 22 V 0.242629 -0.194971 Total kinetic energy from orbitals=-1.311235499822D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|RT1714|12-Dec-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.7227568852,0.5400818599,0.13570238 82|C,-0.7227570714,0.5400819723,-0.1357245326|H,1.0990240548,1.4672137 079,0.5773756879|H,-1.0990243922,1.4672143116,-0.5773966811|C,-1.53557 89241,-0.4811591087,0.1369246767|H,-1.2000339397,-1.4079727061,0.58113 09127|C,1.5355790319,-0.4811584078,-0.1369490693|H,1.20003417,-1.40797 09541,-0.5811575582|H,-2.5978692519,-0.4611427386,-0.0577559699|H,2.59 78694374,-0.4611419363,0.0577311457||Version=EM64W-G09RevD.01|State=1- A|HF=0.0464523|RMSD=2.473e-009|RMSF=2.501e-005|Dipole=0.,0.0561966,-0. 0000004|PG=C01 [X(C4H6)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 13:22:33 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\Reactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7227568852,0.5400818599,0.1357023882 C,0,-0.7227570714,0.5400819723,-0.1357245326 H,0,1.0990240548,1.4672137079,0.5773756879 H,0,-1.0990243922,1.4672143116,-0.5773966811 C,0,-1.5355789241,-0.4811591087,0.1369246767 H,0,-1.2000339397,-1.4079727061,0.5811309127 C,0,1.5355790319,-0.4811584078,-0.1369490693 H,0,1.20003417,-1.4079709541,-0.5811575582 H,0,-2.5978692519,-0.4611427386,-0.0577559699 H,0,2.5978694374,-0.4611419363,0.0577311457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0812 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0802 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3708 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.1513 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.4731 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3708 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 124.1513 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.473 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.4618 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 123.2609 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 113.2758 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 123.4617 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 123.2609 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.2758 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 42.9401 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -136.2718 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -136.2717 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 44.5164 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.2745 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 179.2427 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -179.4328 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) 0.0845 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -0.2746 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) 179.2428 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -179.4329 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,9) 0.0845 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722757 0.540082 0.135702 2 6 0 -0.722757 0.540082 -0.135725 3 1 0 1.099024 1.467214 0.577376 4 1 0 -1.099024 1.467214 -0.577397 5 6 0 -1.535579 -0.481159 0.136925 6 1 0 -1.200034 -1.407973 0.581131 7 6 0 1.535579 -0.481158 -0.136949 8 1 0 1.200034 -1.407971 -0.581158 9 1 0 -2.597869 -0.461143 -0.057756 10 1 0 2.597869 -0.461142 0.057731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470776 0.000000 3 H 1.093721 2.164941 0.000000 4 H 2.164942 1.093721 2.482925 0.000000 5 C 2.478511 1.333398 3.306250 2.120612 0.000000 6 H 2.773166 2.129928 3.681356 3.101466 1.081154 7 C 1.333398 2.478511 2.120612 3.306249 3.083345 8 H 2.129928 2.773166 3.101466 3.681355 2.976273 9 H 3.473677 2.127105 4.217697 2.497023 1.080168 10 H 2.127105 3.473677 2.497023 4.217697 4.134255 6 7 8 9 10 6 H 0.000000 7 C 2.976273 0.000000 8 H 2.666691 1.081154 0.000000 9 H 1.805161 4.134255 3.948988 0.000000 10 H 3.948988 1.080168 1.805161 5.197022 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 -0.719489 0.543306 -0.152092 2 6 0 0.719488 0.543306 0.152092 3 1 0 -1.085628 1.470438 -0.602196 4 1 0 1.085628 1.470438 0.602197 5 6 0 1.538293 -0.477935 -0.102028 6 1 0 1.212923 -1.404748 -0.553741 7 6 0 -1.538293 -0.477935 0.102028 8 1 0 -1.212922 -1.404748 0.553742 9 1 0 2.595888 -0.457918 0.116727 10 1 0 -2.595888 -0.457918 -0.116726 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5133526 5.5953394 4.6171332 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359636248744 1.026699475503 -0.287413039289 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 C2 Shell 2 SP 6 bf 5 - 8 1.359636213575 1.026699605066 0.287412744841 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 H3 Shell 3 S 6 bf 9 - 9 -2.051540299382 2.778725518288 -1.137985356981 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 H4 Shell 4 S 6 bf 10 - 10 2.051539927920 2.778725054282 1.137986575632 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 C5 Shell 5 SP 6 bf 11 - 14 2.906952115356 -0.903165552634 -0.192805758451 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 H6 Shell 6 S 6 bf 15 - 15 2.292091369766 -2.654588649015 -1.046419449181 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 C7 Shell 7 SP 6 bf 16 - 19 -2.906952062964 -0.903165747179 0.192805644128 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.292090974218 -2.654588415201 1.046419905871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905517272911 -0.865340146369 0.220581644607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905517400333 -0.865340046526 -0.220580867325 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 70.6111075188 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\Reactant.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) = 0.464522813877E-01 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68311 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41340 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06363 0.15998 0.19573 0.21085 Alpha virt. eigenvalues -- 0.21448 0.21753 0.23286 0.23333 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68311 -0.61425 1 1 C 1S 0.50840 -0.32408 -0.28402 0.30962 -0.00231 2 1PX 0.05421 0.22631 -0.23240 -0.14601 -0.29121 3 1PY -0.08924 0.10314 -0.23139 0.13399 0.30512 4 1PZ 0.03967 -0.01369 0.01211 -0.12936 -0.11770 5 2 C 1S 0.50840 0.32408 -0.28402 -0.30962 -0.00231 6 1PX -0.05421 0.22631 0.23240 -0.14601 0.29121 7 1PY -0.08924 -0.10314 -0.23139 -0.13399 0.30512 8 1PZ -0.03967 -0.01369 -0.01211 -0.12936 0.11770 9 3 H 1S 0.18137 -0.13803 -0.19877 0.27751 0.26568 10 4 H 1S 0.18137 0.13803 -0.19877 -0.27751 0.26568 11 5 C 1S 0.36780 0.47756 0.37312 0.22780 0.04138 12 1PX -0.11685 -0.02856 0.10596 0.12953 0.34822 13 1PY 0.10341 0.09711 -0.13105 -0.29631 0.14087 14 1PZ 0.02198 0.02758 -0.01884 -0.11752 0.09441 15 6 H 1S 0.14536 0.17413 0.22757 0.26518 -0.14747 16 7 C 1S 0.36780 -0.47756 0.37312 -0.22780 0.04138 17 1PX 0.11685 -0.02856 -0.10596 0.12953 -0.34822 18 1PY 0.10341 -0.09711 -0.13105 0.29631 0.14087 19 1PZ -0.02198 0.02758 0.01884 -0.11752 -0.09441 20 8 H 1S 0.14536 -0.17413 0.22757 -0.26518 -0.14747 21 9 H 1S 0.12214 0.21091 0.22882 0.17471 0.25333 22 10 H 1S 0.12214 -0.21091 0.22882 -0.17471 0.25333 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41340 1 1 C 1S 0.00867 0.05356 0.08176 0.05078 0.02544 2 1PX -0.31054 -0.04388 0.06028 0.40074 -0.08545 3 1PY -0.30625 -0.24151 0.20691 -0.14846 0.32656 4 1PZ 0.00011 0.24750 -0.25009 0.11107 0.39004 5 2 C 1S 0.00867 -0.05356 -0.08176 0.05078 -0.02544 6 1PX 0.31054 -0.04388 0.06028 -0.40074 -0.08545 7 1PY -0.30625 0.24151 -0.20691 -0.14846 -0.32656 8 1PZ -0.00011 0.24750 -0.25009 -0.11107 0.39004 9 3 H 1S -0.11284 -0.17836 0.25744 -0.23391 0.14545 10 4 H 1S -0.11284 0.17836 -0.25744 -0.23391 -0.14545 11 5 C 1S -0.01896 -0.01258 0.01539 -0.00802 0.04589 12 1PX -0.15629 0.44858 0.19207 0.31095 -0.14256 13 1PY 0.40282 -0.07117 0.38452 0.11586 -0.06678 14 1PZ 0.16551 0.15106 0.08567 0.12701 0.42747 15 6 H 1S -0.27104 -0.09264 -0.31048 -0.21706 -0.04660 16 7 C 1S -0.01896 0.01258 -0.01539 -0.00802 -0.04589 17 1PX 0.15629 0.44858 0.19206 -0.31095 -0.14256 18 1PY 0.40282 0.07117 -0.38452 0.11586 0.06678 19 1PZ -0.16551 0.15106 0.08567 -0.12701 0.42747 20 8 H 1S -0.27104 0.09264 0.31048 -0.21706 0.04660 21 9 H 1S -0.09519 0.32552 0.17127 0.27261 -0.01829 22 10 H 1S -0.09519 -0.32552 -0.17127 0.27261 0.01829 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01942 0.06363 0.15998 0.19573 1 1 C 1S 0.00551 -0.00894 -0.00691 0.27191 -0.03596 2 1PX 0.07224 0.08601 -0.09132 0.57612 -0.04518 3 1PY -0.11045 -0.16843 0.21586 -0.02106 -0.35075 4 1PZ -0.41747 -0.41351 0.49340 0.12124 0.20095 5 2 C 1S 0.00551 0.00894 -0.00691 -0.27191 -0.03596 6 1PX -0.07224 0.08601 0.09132 0.57612 0.04518 7 1PY -0.11045 0.16843 0.21586 0.02106 -0.35075 8 1PZ 0.41747 -0.41351 -0.49340 0.12124 -0.20095 9 3 H 1S 0.06042 -0.04693 -0.06001 0.05917 0.39827 10 4 H 1S 0.06042 0.04693 -0.06001 -0.05917 0.39827 11 5 C 1S -0.02259 -0.02386 0.03306 0.00374 -0.08195 12 1PX -0.07032 -0.07652 -0.10611 0.13607 0.01761 13 1PY -0.23448 -0.23095 -0.13190 0.00099 -0.29755 14 1PZ 0.49396 0.48077 0.41001 0.03058 -0.09030 15 6 H 1S 0.00852 -0.00160 0.00255 0.09533 -0.25143 16 7 C 1S -0.02259 0.02386 0.03306 -0.00374 -0.08195 17 1PX 0.07032 -0.07652 0.10611 0.13607 -0.01761 18 1PY -0.23448 0.23095 -0.13190 -0.00099 -0.29755 19 1PZ -0.49396 0.48077 -0.41001 0.03058 0.09030 20 8 H 1S 0.00852 0.00160 0.00255 -0.09533 -0.25143 21 9 H 1S 0.01041 0.00726 -0.01037 -0.21668 0.08780 22 10 H 1S 0.01041 -0.00726 -0.01037 0.21668 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21448 0.21753 0.23286 0.23333 1 1 C 1S -0.24465 0.39118 0.26616 -0.04282 -0.23152 2 1PX -0.04827 -0.15173 -0.17578 -0.22250 0.20479 3 1PY -0.29900 -0.22479 -0.14661 0.12022 0.03977 4 1PZ 0.07850 0.03256 0.04452 -0.08805 0.00819 5 2 C 1S 0.24465 -0.39118 0.26616 0.04282 -0.23152 6 1PX -0.04827 -0.15173 0.17578 -0.22250 -0.20479 7 1PY 0.29900 0.22479 -0.14661 -0.12022 0.03977 8 1PZ 0.07850 0.03256 -0.04452 -0.08805 -0.00819 9 3 H 1S 0.43672 -0.15115 -0.10854 -0.14938 0.18269 10 4 H 1S -0.43672 0.15115 -0.10854 0.14938 0.18269 11 5 C 1S -0.07928 0.19054 -0.09205 0.17774 0.40804 12 1PX 0.07966 -0.22672 0.44265 0.37061 0.11872 13 1PY 0.18312 0.36075 -0.12654 0.07853 0.09104 14 1PZ 0.10788 0.11566 0.04465 0.10356 0.05578 15 6 H 1S 0.30280 0.13316 0.13414 0.08299 -0.15277 16 7 C 1S 0.07928 -0.19054 -0.09205 -0.17774 0.40804 17 1PX 0.07966 -0.22672 -0.44265 0.37062 -0.11871 18 1PY -0.18312 -0.36075 -0.12654 -0.07853 0.09104 19 1PZ 0.10788 0.11566 -0.04465 0.10356 -0.05578 20 8 H 1S -0.30280 -0.13316 0.13414 -0.08298 -0.15277 21 9 H 1S -0.04516 0.02371 -0.35013 -0.45980 -0.39256 22 10 H 1S 0.04516 -0.02371 -0.35013 0.45980 -0.39256 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17996 0.01340 2 1PX 0.11310 0.02076 3 1PY -0.15706 0.28361 4 1PZ 0.10924 -0.08050 5 2 C 1S -0.17996 -0.01340 6 1PX -0.11310 0.02076 7 1PY -0.15706 -0.28361 8 1PZ -0.10924 -0.08050 9 3 H 1S 0.28024 -0.20763 10 4 H 1S 0.28024 0.20763 11 5 C 1S -0.20019 -0.37786 12 1PX 0.07874 0.06705 13 1PY 0.30230 0.14905 14 1PZ 0.14613 0.06873 15 6 H 1S 0.42441 0.40843 16 7 C 1S -0.20019 0.37786 17 1PX -0.07874 0.06705 18 1PY 0.30230 -0.14905 19 1PZ -0.14613 0.06873 20 8 H 1S 0.42441 -0.40843 21 9 H 1S 0.02335 0.16836 22 10 H 1S 0.02335 -0.16836 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX -0.01170 0.97877 3 1PY 0.05838 -0.02668 1.03801 4 1PZ -0.02509 0.00890 -0.03112 0.99010 5 2 C 1S 0.26147 0.46088 -0.02302 0.10645 1.10584 6 1PX -0.46088 -0.63720 0.02245 -0.18281 0.01170 7 1PY -0.02302 -0.02245 0.09253 -0.01955 0.05838 8 1PZ -0.10645 -0.18281 0.01955 0.18132 0.02509 9 3 H 1S 0.56275 -0.27302 0.68054 -0.32701 -0.02064 10 4 H 1S -0.02064 -0.02967 0.01339 0.01622 0.56275 11 5 C 1S -0.00452 -0.01082 0.00787 -0.00458 0.32542 12 1PX 0.01840 0.02879 0.00177 0.02112 -0.32345 13 1PY 0.00053 -0.00663 -0.01066 -0.01218 0.38967 14 1PZ 0.01512 -0.00266 0.03007 -0.01009 0.09254 15 6 H 1S -0.01916 -0.02848 0.00013 -0.00391 0.00429 16 7 C 1S 0.32542 -0.30032 -0.39605 0.09569 -0.00452 17 1PX 0.32345 -0.11399 -0.40473 -0.05704 -0.01840 18 1PY 0.38967 -0.39562 -0.19168 0.39912 0.00053 19 1PZ -0.09254 -0.05570 0.40167 0.80015 -0.01512 20 8 H 1S 0.00429 0.01143 0.01452 -0.00335 -0.01916 21 9 H 1S 0.05262 0.07810 -0.00602 0.01768 -0.01424 22 10 H 1S -0.01424 -0.00120 0.00994 -0.00278 0.05262 6 7 8 9 10 6 1PX 0.97877 7 1PY 0.02668 1.03801 8 1PZ 0.00890 0.03112 0.99010 9 3 H 1S 0.02967 0.01339 -0.01622 0.85879 10 4 H 1S 0.27302 0.68054 0.32701 -0.00243 0.85879 11 5 C 1S 0.30032 -0.39605 -0.09569 0.03273 -0.00798 12 1PX -0.11399 0.40473 -0.05704 -0.04100 0.00465 13 1PY 0.39562 -0.19168 -0.39912 0.00369 -0.02166 14 1PZ -0.05570 -0.40167 0.80015 0.07027 -0.01318 15 6 H 1S -0.01143 0.01452 0.00335 0.00638 0.08891 16 7 C 1S 0.01082 0.00787 0.00458 -0.00798 0.03273 17 1PX 0.02879 -0.00177 0.02112 -0.00465 0.04100 18 1PY 0.00663 -0.01066 0.01218 -0.02166 0.00369 19 1PZ -0.00266 -0.03007 -0.01009 0.01318 -0.07027 20 8 H 1S 0.02848 0.00013 0.00391 0.08891 0.00638 21 9 H 1S 0.00120 0.00994 0.00278 -0.01136 -0.02233 22 10 H 1S -0.07810 -0.00602 -0.01768 -0.02233 -0.01136 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.03933 1.09646 13 1PY -0.05135 0.04588 1.06597 14 1PZ -0.00984 0.02894 0.02950 1.04947 15 6 H 1S 0.55355 -0.27025 -0.68648 -0.34022 0.84622 16 7 C 1S -0.01063 0.01276 0.01814 -0.03157 0.00229 17 1PX -0.01276 0.00766 -0.00470 0.00013 0.00958 18 1PY 0.01814 0.00470 0.04755 -0.09508 -0.00110 19 1PZ 0.03157 0.00013 0.09508 -0.13964 -0.00727 20 8 H 1S 0.00229 -0.00958 -0.00110 0.00727 0.01505 21 9 H 1S 0.55678 0.79047 0.04351 0.17523 -0.00048 22 10 H 1S 0.00387 -0.00205 -0.00699 0.00998 -0.00279 16 17 18 19 20 16 7 C 1S 1.11921 17 1PX -0.03933 1.09646 18 1PY -0.05135 -0.04588 1.06597 19 1PZ 0.00984 0.02894 -0.02950 1.04947 20 8 H 1S 0.55355 0.27025 -0.68648 0.34022 0.84622 21 9 H 1S 0.00387 0.00205 -0.00699 -0.00998 -0.00279 22 10 H 1S 0.55678 -0.79047 0.04351 -0.17523 -0.00048 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00860 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03801 4 1PZ 0.00000 0.00000 0.00000 0.99010 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10584 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97877 7 1PY 0.00000 1.03801 8 1PZ 0.00000 0.00000 0.99010 9 3 H 1S 0.00000 0.00000 0.00000 0.85879 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85879 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.00000 1.09646 13 1PY 0.00000 0.00000 1.06597 14 1PZ 0.00000 0.00000 0.00000 1.04947 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11921 17 1PX 0.00000 1.09646 18 1PY 0.00000 0.00000 1.06597 19 1PZ 0.00000 0.00000 0.00000 1.04947 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10584 2 1PX 0.97877 3 1PY 1.03801 4 1PZ 0.99010 5 2 C 1S 1.10584 6 1PX 0.97877 7 1PY 1.03801 8 1PZ 0.99010 9 3 H 1S 0.85879 10 4 H 1S 0.85879 11 5 C 1S 1.11921 12 1PX 1.09646 13 1PY 1.06597 14 1PZ 1.04947 15 6 H 1S 0.84622 16 7 C 1S 1.11921 17 1PX 1.09646 18 1PY 1.06597 19 1PZ 1.04947 20 8 H 1S 0.84622 21 9 H 1S 0.85116 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112719 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112719 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858788 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858788 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331113 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846223 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331113 0.000000 0.000000 0.000000 8 H 0.000000 0.846223 0.000000 0.000000 9 H 0.000000 0.000000 0.851156 0.000000 10 H 0.000000 0.000000 0.000000 0.851156 Mulliken charges: 1 1 C -0.112719 2 C -0.112719 3 H 0.141212 4 H 0.141212 5 C -0.331113 6 H 0.153777 7 C -0.331113 8 H 0.153777 9 H 0.148844 10 H 0.148844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028493 2 C 0.028493 5 C -0.028493 7 C -0.028493 APT charges: 1 1 C -0.085402 2 C -0.085402 3 H 0.149127 4 H 0.149127 5 C -0.427401 6 H 0.168123 7 C -0.427401 8 H 0.168123 9 H 0.195545 10 H 0.195545 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063724 2 C 0.063724 5 C -0.063733 7 C -0.063733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061110751882D+01 E-N=-1.143425532723D+02 KE=-1.311235499834D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034323 -1.013632 2 O -0.942011 -0.919934 3 O -0.802834 -0.789253 4 O -0.683105 -0.673562 5 O -0.614253 -0.577735 6 O -0.544833 -0.475401 7 O -0.536661 -0.498268 8 O -0.471813 -0.460815 9 O -0.434989 -0.423356 10 O -0.413400 -0.383814 11 O -0.358978 -0.340408 12 V 0.019419 -0.241461 13 V 0.063631 -0.213443 14 V 0.159979 -0.164512 15 V 0.195734 -0.190148 16 V 0.210855 -0.215566 17 V 0.214477 -0.145331 18 V 0.217528 -0.160842 19 V 0.232861 -0.178419 20 V 0.233332 -0.205647 21 V 0.235892 -0.192194 22 V 0.242629 -0.194971 Total kinetic energy from orbitals=-1.311235499834D+01 Exact polarizability: 50.212 0.000 36.611 -3.199 0.000 11.212 Approx polarizability: 30.374 0.000 29.176 -1.592 0.000 7.178 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 --- -8.4414 -4.2060 -1.6484 0.0589 0.2186 0.3635 Low frequencies --- 77.4576 281.9215 431.5533 Diagonal vibrational polarizability: 1.8265358 3.0087939 5.6211106 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.4576 281.9215 431.5533 Red. masses -- 1.6795 2.2370 1.3832 Frc consts -- 0.0059 0.1048 0.1518 IR Inten -- 0.2004 0.7294 7.4308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 2 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 3 1 -0.15 0.17 0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 4 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 5 6 -0.07 -0.06 0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 6 1 -0.17 -0.17 0.39 0.38 -0.11 0.22 -0.27 -0.06 0.29 7 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 8 1 0.17 -0.17 -0.39 -0.38 -0.11 -0.22 -0.27 0.06 0.29 9 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 10 1 0.04 -0.05 0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.6746 675.3561 915.4635 Red. masses -- 1.7114 1.3260 1.5077 Frc consts -- 0.3650 0.3563 0.7445 IR Inten -- 1.8364 0.5673 5.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 2 6 -0.09 -0.14 0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 3 1 0.02 0.12 -0.07 0.08 0.01 -0.08 0.02 0.06 0.03 4 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 5 6 0.05 -0.03 -0.02 -0.02 0.02 -0.01 0.12 0.01 0.03 6 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 7 6 0.05 0.03 -0.02 0.02 0.02 0.01 -0.12 0.01 -0.03 8 1 0.27 0.24 0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 9 1 0.11 0.38 -0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 10 1 0.11 -0.38 -0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.2573 972.9132 1038.7373 Red. masses -- 1.1658 1.3855 1.5463 Frc consts -- 0.6008 0.7727 0.9830 IR Inten -- 29.0512 4.7617 38.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 3 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 4 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 5 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 6 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 7 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 8 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 9 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.2380 1046.9444 1136.8501 Red. masses -- 1.3422 1.3379 1.6112 Frc consts -- 0.8639 0.8640 1.2269 IR Inten -- 18.0667 134.8724 0.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 2 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 3 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 4 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 5 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 6 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 7 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 8 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 9 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 10 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3450 1285.9790 1328.6772 Red. masses -- 1.1426 1.3863 1.0874 Frc consts -- 1.0677 1.3507 1.1310 IR Inten -- 0.3143 0.2124 10.9173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 3 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 4 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 5 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 6 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 7 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 8 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 9 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5577 1778.5802 1789.5671 Red. masses -- 1.2723 8.4036 9.0920 Frc consts -- 1.3673 15.6626 17.1556 IR Inten -- 24.4956 2.3244 0.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 2 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 3 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 5 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 6 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 7 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 8 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 9 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5428 2723.5661 2746.6335 Red. masses -- 1.0804 1.0834 1.0827 Frc consts -- 4.7150 4.7348 4.8124 IR Inten -- 34.8537 0.0700 73.2416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 2 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 3 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 4 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 5 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 6 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 7 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 8 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 9 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.7357 2784.4627 2790.5016 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8193 4.8377 IR Inten -- 128.2070 140.7589 74.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 4 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 5 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 6 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 7 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 8 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 0.15 -0.43 0.21 9 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 10 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88935 322.54365 390.87917 X 0.99998 0.00000 0.00658 Y 0.00000 1.00000 0.00000 Z -0.00658 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03248 0.26853 0.22159 Rotational constants (GHZ): 21.51335 5.59534 4.61713 Zero-point vibrational energy 206185.4 (Joules/Mol) 49.27950 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.44 405.62 620.91 865.67 971.69 (Kelvin) 1317.15 1345.62 1399.80 1494.51 1503.86 1506.32 1635.67 1811.91 1850.23 1911.67 1943.15 2558.98 2574.78 3915.69 3918.60 3951.79 3960.57 4006.22 4014.90 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084394 Thermal correction to Gibbs Free Energy= 0.051309 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.206 7.874 Vibration 1 0.599 1.964 3.954 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250814D-23 -23.600649 -54.342502 Total V=0 0.332228D+13 12.521436 28.831672 Vib (Bot) 0.436238D-35 -35.360276 -81.420045 Vib (Bot) 1 0.265982D+01 0.424853 0.978259 Vib (Bot) 2 0.681276D+00 -0.166677 -0.383787 Vib (Bot) 3 0.403258D+00 -0.394417 -0.908178 Vib (Bot) 4 0.247746D+00 -0.605993 -1.395351 Vib (V=0) 0.577841D+01 0.761809 1.754129 Vib (V=0) 1 0.320641D+01 0.506019 1.165152 Vib (V=0) 2 0.134507D+01 0.128744 0.296443 Vib (V=0) 3 0.114235D+01 0.057800 0.133090 Vib (V=0) 4 0.105801D+01 0.024491 0.056392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368142D+05 4.566015 10.513639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019105 0.000019384 -0.000021012 2 6 0.000019120 0.000019345 0.000020965 3 1 0.000007919 0.000019517 0.000020104 4 1 -0.000007918 0.000019534 -0.000020062 5 6 -0.000052137 -0.000032897 0.000047710 6 1 -0.000001874 -0.000000622 -0.000014737 7 6 0.000052119 -0.000032850 -0.000047747 8 1 0.000001882 -0.000000648 0.000014766 9 1 0.000027997 -0.000005374 -0.000015705 10 1 -0.000028004 -0.000005389 0.000015720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052137 RMS 0.000025014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049176 RMS 0.000017576 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10480 Eigenvalues --- 0.10540 0.10953 0.11246 0.13357 0.14023 Eigenvalues --- 0.26892 0.26925 0.27514 0.27649 0.28094 Eigenvalues --- 0.28162 0.42690 0.77730 0.78893 Angle between quadratic step and forces= 74.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063602 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R2 2.06683 0.00003 0.00000 0.00009 0.00009 2.06692 R3 2.51976 0.00005 0.00000 0.00006 0.00006 2.51982 R4 2.06683 0.00003 0.00000 0.00009 0.00009 2.06692 R5 2.51976 0.00005 0.00000 0.00006 0.00006 2.51982 R6 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R7 2.04122 -0.00002 0.00000 -0.00009 -0.00009 2.04113 R8 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R9 2.04122 -0.00002 0.00000 -0.00009 -0.00009 2.04113 A1 1.99615 0.00000 0.00000 0.00003 0.00003 1.99617 A2 2.16685 0.00000 0.00000 -0.00005 -0.00005 2.16680 A3 2.12010 0.00000 0.00000 0.00003 0.00003 2.12013 A4 1.99615 0.00000 0.00000 0.00003 0.00003 1.99617 A5 2.16685 0.00000 0.00000 -0.00005 -0.00005 2.16680 A6 2.12010 0.00000 0.00000 0.00003 0.00003 2.12013 A7 2.15481 0.00001 0.00000 0.00001 0.00001 2.15483 A8 2.15131 -0.00001 0.00000 -0.00005 -0.00005 2.15126 A9 1.97704 0.00000 0.00000 0.00004 0.00004 1.97708 A10 2.15481 0.00001 0.00000 0.00001 0.00001 2.15483 A11 2.15131 -0.00001 0.00000 -0.00005 -0.00005 2.15126 A12 1.97704 0.00000 0.00000 0.00004 0.00004 1.97708 D1 0.74945 0.00001 0.00000 0.00156 0.00156 0.75101 D2 -2.37839 0.00000 0.00000 0.00129 0.00129 -2.37710 D3 -2.37839 0.00000 0.00000 0.00129 0.00129 -2.37710 D4 0.77696 -0.00001 0.00000 0.00102 0.00102 0.77797 D5 -0.00479 -0.00001 0.00000 -0.00005 -0.00005 -0.00484 D6 3.12838 0.00002 0.00000 0.00055 0.00055 3.12893 D7 -3.13169 -0.00002 0.00000 -0.00034 -0.00034 -3.13203 D8 0.00147 0.00001 0.00000 0.00026 0.00026 0.00174 D9 -0.00479 -0.00001 0.00000 -0.00005 -0.00005 -0.00484 D10 3.12838 0.00002 0.00000 0.00055 0.00055 3.12893 D11 -3.13169 -0.00002 0.00000 -0.00034 -0.00034 -3.13203 D12 0.00147 0.00001 0.00000 0.00026 0.00026 0.00174 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-3.721339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0812 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0802 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3708 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1513 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4731 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3708 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1513 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.473 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.4618 -DE/DX = 0.0 ! ! A8 A(2,5,9) 123.2609 -DE/DX = 0.0 ! ! A9 A(6,5,9) 113.2758 -DE/DX = 0.0 ! ! A10 A(1,7,8) 123.4617 -DE/DX = 0.0 ! ! A11 A(1,7,10) 123.2609 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2758 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 42.9401 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2718 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -136.2717 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 44.5164 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.2745 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 179.2427 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -179.4328 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) 0.0845 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -0.2746 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 179.2428 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -179.4329 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 0.0845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|RT1714|12-Dec-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.7227568852,0.5400818599,0.1357023882|C,-0.7227 570714,0.5400819723,-0.1357245326|H,1.0990240548,1.4672137079,0.577375 6879|H,-1.0990243922,1.4672143116,-0.5773966811|C,-1.5355789241,-0.481 1591087,0.1369246767|H,-1.2000339397,-1.4079727061,0.5811309127|C,1.53 55790319,-0.4811584078,-0.1369490693|H,1.20003417,-1.4079709541,-0.581 1575582|H,-2.5978692519,-0.4611427386,-0.0577559699|H,2.5978694374,-0. 4611419363,0.0577311457||Version=EM64W-G09RevD.01|State=1-A|HF=0.04645 23|RMSD=3.188e-010|RMSF=2.501e-005|ZeroPoint=0.0785319|Thermal=0.08344 94|Dipole=0.,0.0561966,-0.0000004|DipoleDeriv=0.0632354,-0.0158231,0.0 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TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 13:22:38 2016.