Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.31233 2.46749 0.16134 H -2.90592 3.39153 0.16134 H -2.89749 1.54891 0.30266 C -0.96678 2.4613 0. H -0.51801 3.45513 -0.13069 C -0.23433 1.32109 -0.00004 C -0.77619 0.1213 -0.15796 H 0.84439 1.47132 0.14132 H -0.18263 -0.80276 -0.15798 H -1.85491 -0.02893 -0.29932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 114.5661 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7147 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5673 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0035 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9978 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9979 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0008 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 16.27 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -163.7292 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -163.7314 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 16.2694 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9993 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0011 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312328 2.467495 0.161344 2 1 0 -2.905918 3.391530 0.161345 3 1 0 -2.897487 1.548909 0.302663 4 6 0 -0.966781 2.461300 0.000000 5 1 0 -0.518007 3.455133 -0.130691 6 6 0 -0.234330 1.321089 -0.000044 7 6 0 -0.776193 0.121296 -0.157955 8 1 0 0.844386 1.471320 0.141320 9 1 0 -0.182628 -0.802755 -0.157984 10 1 0 -1.854909 -0.028935 -0.299323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.068889 2.406543 3.079514 1.098263 0.000000 6 C 2.378733 3.383807 2.689969 1.355200 2.156777 7 C 2.822466 3.915624 2.598102 2.353061 3.343931 8 H 3.310228 4.213358 3.746153 2.068903 2.421904 9 H 3.915626 5.011018 3.621184 3.360642 4.271163 10 H 2.579459 3.607827 1.984678 2.660758 3.735568 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414072 -0.518769 -0.046284 2 1 0 2.508714 -0.509423 0.042377 3 1 0 0.978809 -1.511370 -0.223687 4 6 0 0.661405 0.603636 0.055043 5 1 0 1.234726 1.523331 0.232938 6 6 0 -0.689326 0.592097 -0.054316 7 6 0 -1.406899 -0.518381 0.045583 8 1 0 -1.141447 1.577011 -0.232397 9 1 0 -2.501543 -0.527756 -0.043051 10 1 0 -0.954777 -1.503294 0.223667 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9607857 6.6133159 5.0003947 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.672208582648 -0.980331100521 -0.087464435925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.740782255993 -0.962669561867 0.080081160104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.849681333100 -2.856075007958 -0.422706570921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.249875148881 1.140706962597 0.104016845047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.333293793768 2.878678793834 0.440188749541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.302636600631 1.118901805661 -0.102643123924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.658653186863 -0.979598277895 0.086138679259 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 -2.157023136584 2.980118873009 -0.439166765911 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 -4.727230659209 -0.997315152026 -0.081354140390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.804267251282 -2.840814284044 0.422669780834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.6747072340 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) = 0.617040331477E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06727 -0.92774 -0.81800 -0.66698 -0.62886 Alpha occ. eigenvalues -- -0.55291 -0.51116 -0.45487 -0.44881 -0.43722 Alpha occ. eigenvalues -- -0.34220 Alpha virt. eigenvalues -- 0.00581 0.07848 0.17768 0.18620 0.21228 Alpha virt. eigenvalues -- 0.21547 0.21942 0.22232 0.23271 0.23540 Alpha virt. eigenvalues -- 0.24254 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06727 -0.92774 -0.81800 -0.66698 -0.62886 1 1 C 1S 0.32542 0.47691 0.39180 -0.26046 -0.07777 2 1PX -0.11972 -0.01188 0.06271 -0.12372 -0.34915 3 1PY 0.10463 0.11766 -0.12502 0.33164 -0.12282 4 1PZ 0.00788 0.01252 -0.00507 0.04986 -0.03107 5 2 H 1S 0.09681 0.21352 0.21517 -0.20350 -0.26208 6 3 H 1S 0.13578 0.15721 0.24539 -0.26928 0.12817 7 4 C 1S 0.51291 0.34168 -0.25591 0.29604 -0.00133 8 1PX -0.10871 0.23974 0.22858 0.19516 -0.31558 9 1PY -0.09133 -0.09906 -0.25307 0.14042 -0.28604 10 1PZ -0.01707 -0.00359 -0.00113 0.05850 -0.03883 11 5 H 1S 0.16875 0.17193 -0.16513 0.28005 -0.26791 12 6 C 1S 0.53589 -0.30470 -0.26700 -0.28172 -0.02908 13 1PX 0.09661 0.24306 -0.22114 0.16094 0.33318 14 1PY -0.09795 0.11005 -0.27044 -0.13265 -0.28977 15 1PZ 0.01749 -0.00407 0.00520 0.05537 0.04443 16 7 C 1S 0.35777 -0.46220 0.38697 0.24705 -0.07406 17 1PX 0.12503 -0.00412 -0.06429 -0.12609 0.35227 18 1PY 0.11682 -0.11123 -0.13419 -0.30821 -0.14516 19 1PZ -0.00874 0.01198 0.00646 0.04658 0.03627 20 8 H 1S 0.17969 -0.13638 -0.19965 -0.25063 -0.27892 21 9 H 1S 0.10710 -0.20770 0.21398 0.20166 -0.25979 22 10 H 1S 0.14636 -0.15018 0.24577 0.24427 0.14539 6 7 8 9 10 O O O O O Eigenvalues -- -0.55291 -0.51116 -0.45487 -0.44881 -0.43722 1 1 C 1S -0.01747 -0.05325 -0.00649 -0.01142 0.04743 2 1PX -0.08347 0.48398 -0.25942 -0.28542 -0.05998 3 1PY 0.41705 -0.04372 -0.36826 -0.04831 0.21401 4 1PZ 0.06504 0.10984 0.16235 -0.12313 0.33157 5 2 H 1S -0.06714 0.33186 -0.20056 -0.24655 0.00033 6 3 H 1S -0.27538 -0.12613 0.30289 0.16770 -0.14472 7 4 C 1S 0.00877 -0.04869 0.05530 -0.05024 -0.05863 8 1PX 0.26788 -0.02253 0.05739 0.40391 0.02101 9 1PY -0.30086 0.29581 0.20888 0.13009 -0.32005 10 1PZ 0.00889 0.16959 0.38397 -0.09138 0.35562 11 5 H 1S -0.07849 0.17521 0.25117 0.21864 -0.21052 12 6 C 1S 0.02633 0.04739 -0.06040 -0.01537 0.04171 13 1PX -0.27401 0.01785 -0.10530 -0.38344 -0.10983 14 1PY -0.35872 -0.24075 -0.12508 0.12548 0.33190 15 1PZ 0.01051 0.17215 0.37786 -0.18410 0.36342 16 7 C 1S -0.02644 0.04639 -0.00418 0.00173 -0.03741 17 1PX 0.13779 0.46199 -0.11359 0.38146 0.03501 18 1PY 0.46813 -0.01085 0.29744 -0.13204 -0.20053 19 1PZ -0.06175 0.12440 0.20553 -0.05429 0.36382 20 8 H 1S -0.13649 -0.15576 -0.14068 0.24952 0.26637 21 9 H 1S -0.11636 -0.31946 0.06989 -0.30278 -0.07193 22 10 H 1S -0.29371 0.15941 -0.19170 0.23775 0.18167 11 12 13 14 15 O V V V V Eigenvalues -- -0.34220 0.00581 0.07848 0.17768 0.18620 1 1 C 1S -0.01166 -0.01026 0.01880 -0.07406 -0.09429 2 1PX -0.03082 -0.03756 -0.04434 0.22565 -0.06429 3 1PY -0.09216 -0.10149 -0.02964 -0.18577 -0.32112 4 1PZ 0.57990 0.57196 0.39209 -0.00070 -0.03568 5 2 H 1S 0.00708 0.00252 -0.00494 -0.20156 0.17000 6 3 H 1S 0.00007 -0.00005 0.00363 0.00305 -0.26986 7 4 C 1S 0.00172 0.00412 -0.00166 -0.16352 0.05917 8 1PX -0.03212 0.03418 0.03855 0.50918 -0.18146 9 1PY -0.04091 0.06121 0.09403 -0.19160 -0.38006 10 1PZ 0.42439 -0.42697 -0.55236 -0.00288 -0.10258 11 5 H 1S 0.02138 0.02197 -0.03715 0.03803 0.42137 12 6 C 1S 0.00326 -0.00387 -0.00435 0.11397 -0.04578 13 1PX 0.03033 0.03450 -0.04547 0.52348 -0.22502 14 1PY -0.03327 -0.05824 0.09233 -0.10476 -0.33387 15 1PZ -0.38982 -0.39460 0.57589 0.07659 0.06907 16 7 C 1S -0.01248 0.00962 0.01643 0.01256 -0.08283 17 1PX 0.02891 -0.03816 0.04559 0.22468 -0.12247 18 1PY -0.08828 0.09730 -0.03694 -0.03824 -0.33061 19 1PZ -0.55442 0.54905 -0.42307 0.01578 0.01828 20 8 H 1S 0.02427 -0.02315 -0.03476 0.28665 0.27245 21 9 H 1S 0.00809 -0.00232 -0.00557 0.26952 -0.06342 22 10 H 1S -0.00015 0.00014 0.00418 -0.18236 -0.18218 16 17 18 19 20 V V V V V Eigenvalues -- 0.21228 0.21547 0.21942 0.22232 0.23271 1 1 C 1S -0.16057 -0.03506 0.28981 -0.40698 0.04607 2 1PX 0.32713 0.36067 0.04004 -0.04110 0.26053 3 1PY -0.24466 0.14777 0.25444 0.28482 -0.18029 4 1PZ -0.01429 0.05844 0.04212 0.04125 -0.00624 5 2 H 1S -0.18601 -0.32069 -0.26536 0.30601 -0.23981 6 3 H 1S 0.00384 0.33482 0.03057 0.47783 -0.07811 7 4 C 1S 0.13665 0.22965 -0.43967 -0.02970 0.37952 8 1PX 0.16433 0.04042 -0.08817 -0.01727 -0.09513 9 1PY -0.39487 0.13071 0.03778 -0.08247 -0.03471 10 1PZ -0.03736 0.00566 -0.00684 -0.02914 -0.01107 11 5 H 1S 0.14679 -0.28820 0.32827 0.08040 -0.17550 12 6 C 1S 0.18955 0.05473 0.45340 0.02107 -0.05343 13 1PX -0.03350 -0.12730 -0.06653 -0.05088 -0.37454 14 1PY 0.16859 -0.35170 -0.05216 -0.21766 0.08612 15 1PZ -0.00484 0.03285 -0.00156 0.03662 -0.04261 16 7 C 1S -0.11808 0.02337 -0.22514 -0.40404 -0.23268 17 1PX -0.29939 -0.30207 -0.05571 0.04021 0.39207 18 1PY 0.23525 -0.28505 -0.28898 0.06824 -0.11703 19 1PZ -0.06783 0.02042 0.03814 -0.00613 0.04717 20 8 H 1S -0.28412 0.20772 -0.30972 0.13583 -0.16525 21 9 H 1S -0.21092 -0.29728 0.12371 0.31564 0.49012 22 10 H 1S 0.44017 -0.15803 -0.05936 0.27058 -0.07044 21 22 V V Eigenvalues -- 0.23540 0.24254 1 1 C 1S -0.25468 0.27407 2 1PX -0.24175 -0.15725 3 1PY -0.17261 -0.16662 4 1PZ -0.04252 -0.03444 5 2 H 1S 0.37835 -0.03507 6 3 H 1S -0.02964 -0.39235 7 4 C 1S 0.12518 0.00297 8 1PX 0.38149 0.12024 9 1PY 0.06983 0.30419 10 1PZ 0.04204 0.03758 11 5 H 1S -0.28414 -0.24643 12 6 C 1S 0.43295 0.09774 13 1PX -0.07406 0.03528 14 1PY 0.04948 -0.35757 15 1PZ -0.01495 0.04089 16 7 C 1S -0.02374 -0.38363 17 1PX -0.07748 -0.18163 18 1PY -0.31356 0.09146 19 1PZ 0.03968 -0.02636 20 8 H 1S -0.33089 0.19742 21 9 H 1S -0.03743 0.08904 22 10 H 1S -0.19881 0.41285 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13287 2 1PX 0.03493 1.10027 3 1PY -0.05287 0.04690 1.06714 4 1PZ -0.00337 0.01254 0.01856 1.01545 5 2 H 1S 0.55714 0.80886 0.03146 0.06888 0.85412 6 3 H 1S 0.55251 -0.33998 -0.72595 -0.13359 -0.00957 7 4 C 1S 0.30490 -0.27702 0.39869 0.03272 -0.01561 8 1PX 0.27028 -0.10633 0.34250 -0.03321 -0.00787 9 1PY -0.43697 0.35231 -0.38842 -0.16763 0.01191 10 1PZ -0.03728 -0.03653 -0.16319 0.92152 -0.00013 11 5 H 1S -0.00443 0.00410 -0.01233 -0.00560 -0.02008 12 6 C 1S -0.00074 0.01184 0.00852 0.00669 0.04845 13 1PX -0.00756 0.01872 -0.01050 -0.00396 0.06751 14 1PY 0.01267 0.00444 0.00625 0.01918 -0.00605 15 1PZ -0.00002 0.00618 -0.01218 -0.00102 0.00484 16 7 C 1S -0.02921 0.02019 0.01449 -0.01494 0.01166 17 1PX -0.02065 0.00670 0.00210 0.01339 0.00749 18 1PY 0.01491 -0.00263 -0.02140 -0.06906 -0.00675 19 1PZ 0.01582 0.01136 0.07076 -0.29986 -0.00419 20 8 H 1S 0.04654 -0.03892 0.04652 0.03947 -0.01231 21 9 H 1S 0.01172 -0.00745 -0.00601 0.00420 0.00315 22 10 H 1S 0.00232 -0.01733 -0.00277 0.00769 -0.00063 6 7 8 9 10 6 3 H 1S 0.84971 7 4 C 1S 0.00241 1.08885 8 1PX -0.00566 0.02179 0.99879 9 1PY 0.02478 0.06539 0.03574 1.05282 10 1PZ 0.00363 0.01040 0.00387 0.01230 0.99287 11 5 H 1S 0.08479 0.55377 0.39395 0.69632 0.12631 12 6 C 1S -0.01731 0.29728 -0.48211 -0.00886 -0.04080 13 1PX -0.02133 0.50611 -0.62904 0.00022 -0.07357 14 1PY 0.00098 -0.01294 0.00331 0.10557 0.01096 15 1PZ 0.00028 0.04492 -0.07696 -0.01014 0.31246 16 7 C 1S 0.00144 -0.00171 0.00457 0.00914 -0.00059 17 1PX 0.01588 -0.01471 0.01762 -0.00898 0.00543 18 1PY -0.00149 0.00905 0.00726 0.00249 0.01196 19 1PZ -0.00769 -0.00618 -0.00216 -0.01675 -0.00013 20 8 H 1S 0.00725 -0.01334 0.01143 0.00806 -0.01120 21 9 H 1S -0.00012 0.05420 -0.07042 -0.00465 -0.00459 22 10 H 1S 0.05143 -0.02112 0.02526 0.00059 0.00007 11 12 13 14 15 11 5 H 1S 0.85607 12 6 C 1S -0.01995 1.08019 13 1PX -0.02292 -0.03373 1.00145 14 1PY -0.00210 0.06098 -0.03843 1.05140 15 1PZ 0.00829 -0.01067 0.00504 -0.01156 0.99170 16 7 C 1S 0.04633 0.32384 -0.27338 -0.42963 0.03523 17 1PX 0.03914 0.27756 -0.08882 -0.33716 -0.04035 18 1PY 0.04570 0.42119 -0.34770 -0.37430 0.15914 19 1PZ -0.03842 -0.03636 -0.03648 0.16524 0.92158 20 8 H 1S -0.01707 0.54949 -0.35933 0.71683 -0.12722 21 9 H 1S -0.01413 -0.01291 0.00302 0.01016 0.00018 22 10 H 1S 0.00862 0.00169 0.00686 0.01847 -0.00267 16 17 18 19 20 16 7 C 1S 1.12464 17 1PX -0.03646 1.10534 18 1PY -0.05973 -0.04563 1.06651 19 1PZ 0.00482 0.01392 -0.01762 1.01594 20 8 H 1S -0.00812 -0.00073 -0.02373 0.00752 0.85566 21 9 H 1S 0.55242 -0.81159 0.01185 -0.06896 -0.02387 22 10 H 1S 0.55207 0.35107 -0.71925 0.13400 0.09175 21 22 21 9 H 1S 0.85190 22 10 H 1S -0.00852 0.84628 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13287 2 1PX 0.00000 1.10027 3 1PY 0.00000 0.00000 1.06714 4 1PZ 0.00000 0.00000 0.00000 1.01545 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85412 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84971 7 4 C 1S 0.00000 1.08885 8 1PX 0.00000 0.00000 0.99879 9 1PY 0.00000 0.00000 0.00000 1.05282 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99287 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85607 12 6 C 1S 0.00000 1.08019 13 1PX 0.00000 0.00000 1.00145 14 1PY 0.00000 0.00000 0.00000 1.05140 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99170 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 1.12464 17 1PX 0.00000 1.10534 18 1PY 0.00000 0.00000 1.06651 19 1PZ 0.00000 0.00000 0.00000 1.01594 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85566 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85190 22 10 H 1S 0.00000 0.84628 Gross orbital populations: 1 1 1 C 1S 1.13287 2 1PX 1.10027 3 1PY 1.06714 4 1PZ 1.01545 5 2 H 1S 0.85412 6 3 H 1S 0.84971 7 4 C 1S 1.08885 8 1PX 0.99879 9 1PY 1.05282 10 1PZ 0.99287 11 5 H 1S 0.85607 12 6 C 1S 1.08019 13 1PX 1.00145 14 1PY 1.05140 15 1PZ 0.99170 16 7 C 1S 1.12464 17 1PX 1.10534 18 1PY 1.06651 19 1PZ 1.01594 20 8 H 1S 0.85566 21 9 H 1S 0.85190 22 10 H 1S 0.84628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.315738 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854117 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849714 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856069 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.312436 0.000000 0.000000 0.000000 8 H 0.000000 0.855664 0.000000 0.000000 9 H 0.000000 0.000000 0.851901 0.000000 10 H 0.000000 0.000000 0.000000 0.846282 Mulliken charges: 1 1 C -0.315738 2 H 0.145883 3 H 0.150286 4 C -0.133340 5 H 0.143931 6 C -0.124740 7 C -0.312436 8 H 0.144336 9 H 0.148099 10 H 0.153718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019568 4 C 0.010591 6 C 0.019596 7 C -0.010619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0501 Y= -0.0163 Z= -0.0028 Tot= 0.0528 N-N= 7.167470723398D+01 E-N=-1.163590507429D+02 KE=-1.315492991219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.067270 -1.042033 2 O -0.927737 -0.905282 3 O -0.817995 -0.801238 4 O -0.666981 -0.659727 5 O -0.628858 -0.592516 6 O -0.552915 -0.485415 7 O -0.511160 -0.480449 8 O -0.454873 -0.436249 9 O -0.448805 -0.432918 10 O -0.437219 -0.412024 11 O -0.342200 -0.329614 12 V 0.005806 -0.249741 13 V 0.078480 -0.201561 14 V 0.177680 -0.157167 15 V 0.186195 -0.183589 16 V 0.212280 -0.175031 17 V 0.215472 -0.181756 18 V 0.219425 -0.202890 19 V 0.222321 -0.222944 20 V 0.232712 -0.169350 21 V 0.235404 -0.175164 22 V 0.242541 -0.182181 Total kinetic energy from orbitals=-1.315492991219D+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 -0.002201733 0.005976289 0.000109311 2 1 0.004836004 -0.009465140 0.000199100 3 1 0.002930985 0.009087896 -0.000532097 4 6 -0.083351574 0.094553117 0.002664035 5 1 0.008147297 -0.001992162 -0.000329816 6 6 0.065293733 -0.061454907 0.001459139 7 6 -0.001667244 -0.034740166 -0.003230586 8 1 0.004223540 -0.006304669 -0.000398195 9 1 -0.006491725 0.006447352 -0.000223529 10 1 0.008280715 -0.002107610 0.000282639 ------------------------------------------------------------------- Cartesian Forces: Max 0.094553117 RMS 0.029261570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120226120 RMS 0.022582044 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02890 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.53930 0.53930 0.60481 RFO step: Lambda=-3.26973290D-02 EMin= 2.68137381D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14482387 RMS(Int)= 0.00352535 Iteration 2 RMS(Cart)= 0.00382071 RMS(Int)= 0.00009542 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00009538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01058 0.00000 -0.02848 -0.02848 2.04695 R2 2.07542 -0.00923 0.00000 -0.02485 -0.02485 2.05056 R3 2.56096 -0.00553 0.00000 -0.00966 -0.00966 2.55129 R4 2.07542 0.00157 0.00000 0.00422 0.00422 2.07963 R5 2.56096 0.12023 0.00000 0.21019 0.21019 2.77114 R6 2.50562 0.02784 0.00000 0.04367 0.04367 2.54928 R7 2.07542 0.00323 0.00000 0.00871 0.00871 2.08412 R8 2.07542 -0.00893 0.00000 -0.02405 -0.02405 2.05137 R9 2.07542 -0.00788 0.00000 -0.02122 -0.02122 2.05420 A1 1.99956 -0.00243 0.00000 -0.01260 -0.01261 1.98694 A2 2.14180 -0.00022 0.00000 -0.00114 -0.00115 2.14065 A3 2.14183 0.00265 0.00000 0.01374 0.01373 2.15556 A4 1.99956 -0.00002 0.00000 0.01045 0.01043 2.00998 A5 2.14180 0.01712 0.00000 0.06776 0.06774 2.20953 A6 2.14183 -0.01710 0.00000 -0.07821 -0.07823 2.06360 A7 2.14178 0.01806 0.00000 0.07148 0.07147 2.21325 A8 1.99958 -0.00191 0.00000 0.00122 0.00121 2.00078 A9 2.14183 -0.01615 0.00000 -0.07270 -0.07271 2.06912 A10 2.14180 0.00049 0.00000 0.00255 0.00255 2.14434 A11 2.14183 0.00315 0.00000 0.01632 0.01632 2.15815 A12 1.99956 -0.00364 0.00000 -0.01887 -0.01888 1.98068 D1 0.00006 0.00032 0.00000 0.00546 0.00563 0.00569 D2 -3.14155 -0.00041 0.00000 -0.00690 -0.00706 3.13457 D3 -3.14156 0.00082 0.00000 0.01376 0.01393 -3.12763 D4 0.00001 0.00008 0.00000 0.00141 0.00124 0.00126 D5 0.28397 0.00117 0.00000 0.01957 0.01951 0.30348 D6 -2.85761 0.00062 0.00000 0.01052 0.01025 -2.84736 D7 -2.85765 0.00038 0.00000 0.00621 0.00648 -2.85117 D8 0.28395 -0.00018 0.00000 -0.00284 -0.00278 0.28117 D9 -3.14158 -0.00025 0.00000 -0.00409 -0.00399 3.13762 D10 0.00002 0.00017 0.00000 0.00261 0.00272 0.00273 D11 0.00000 0.00035 0.00000 0.00570 0.00560 0.00559 D12 -3.14159 0.00078 0.00000 0.01240 0.01230 -3.12929 Item Value Threshold Converged? Maximum Force 0.120226 0.000450 NO RMS Force 0.022582 0.000300 NO Maximum Displacement 0.394405 0.001800 NO RMS Displacement 0.145816 0.001200 NO Predicted change in Energy=-1.752500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384176 2.585272 0.176930 2 1 0 -2.911899 3.531218 0.180307 3 1 0 -3.026423 1.724138 0.330017 4 6 0 -1.047813 2.497339 0.006239 5 1 0 -0.528490 3.458767 -0.124323 6 6 0 -0.246847 1.269034 -0.005100 7 6 0 -0.700446 0.009831 -0.173975 8 1 0 0.836142 1.425095 0.133119 9 1 0 -0.046554 -0.856669 -0.174679 10 1 0 -1.747689 -0.237645 -0.327860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083198 0.000000 3 H 1.085112 1.816884 0.000000 4 C 1.350087 2.138697 2.148853 0.000000 5 H 2.072997 2.403890 3.074904 1.100494 0.000000 6 C 2.516702 3.500622 2.836453 1.466426 2.210987 7 C 3.096930 4.173273 2.933092 2.518101 3.453576 8 H 3.423212 4.299511 3.879124 2.171426 2.462583 9 H 4.175531 5.252596 3.974280 3.504942 4.342555 10 H 2.937480 3.977178 2.432397 2.842813 3.897606 6 7 8 9 10 6 C 0.000000 7 C 1.349023 0.000000 8 H 1.102871 2.111488 0.000000 9 H 2.141842 1.085540 2.465834 0.000000 10 H 2.150996 1.087035 3.106991 1.816732 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544836 -0.505229 -0.042547 2 1 0 2.621802 -0.431689 0.047194 3 1 0 1.187847 -1.513208 -0.226951 4 6 0 0.730623 0.566982 0.058229 5 1 0 1.240095 1.526619 0.233219 6 6 0 -0.731283 0.568489 -0.056820 7 6 0 -1.550934 -0.498414 0.041934 8 1 0 -1.177459 1.561345 -0.234268 9 1 0 -2.629875 -0.422873 -0.050680 10 1 0 -1.201869 -1.511161 0.226710 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1531984 5.5911026 4.4487151 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 70.2965470202 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000076 0.002309 0.002230 Ang= -0.37 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) = 0.484181640811E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014135071 -0.007948044 -0.001131603 2 1 0.000970472 -0.002353216 0.000006146 3 1 0.001657297 0.002483619 -0.000543863 4 6 -0.020702527 0.005032876 0.001970329 5 1 0.006547410 -0.006434750 -0.000624424 6 6 -0.001479158 -0.012440514 -0.001682649 7 6 0.001073061 0.015895346 0.001469878 8 1 -0.004040366 0.001294520 -0.000194632 9 1 -0.002027729 0.003142773 0.000065808 10 1 0.003866470 0.001327390 0.000665009 ------------------------------------------------------------------- Cartesian Forces: Max 0.020702527 RMS 0.006550721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020264106 RMS 0.005872099 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.33D-02 DEPred=-1.75D-02 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0465D-01 Trust test= 7.58D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.02883 Eigenvalues --- 0.03069 0.03069 0.15162 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16178 0.22000 0.23522 Eigenvalues --- 0.33085 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33979 0.49633 0.56987 0.72554 RFO step: Lambda=-2.25564397D-03 EMin= 2.68134931D-02 Quartic linear search produced a step of -0.10642. Iteration 1 RMS(Cart)= 0.03897736 RMS(Int)= 0.00038173 Iteration 2 RMS(Cart)= 0.00048251 RMS(Int)= 0.00004912 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04695 -0.00253 0.00303 -0.01089 -0.00786 2.03909 R2 2.05056 -0.00303 0.00264 -0.01166 -0.00901 2.04155 R3 2.55129 -0.01731 0.00103 -0.03010 -0.02907 2.52222 R4 2.07963 -0.00246 -0.00045 -0.00581 -0.00625 2.07338 R5 2.77114 -0.00915 -0.02237 0.01851 -0.00386 2.76729 R6 2.54928 -0.02026 -0.00465 -0.02276 -0.02740 2.52188 R7 2.08412 -0.00381 -0.00093 -0.00867 -0.00960 2.07453 R8 2.05137 -0.00373 0.00256 -0.01337 -0.01081 2.04056 R9 2.05420 -0.00412 0.00226 -0.01397 -0.01172 2.04248 A1 1.98694 -0.00030 0.00134 -0.00318 -0.00184 1.98510 A2 2.14065 0.00030 0.00012 0.00155 0.00167 2.14232 A3 2.15556 0.00000 -0.00146 0.00166 0.00020 2.15576 A4 2.00998 0.01196 -0.00111 0.06253 0.06141 2.07139 A5 2.20953 -0.00549 -0.00721 -0.01288 -0.02009 2.18945 A6 2.06360 -0.00647 0.00833 -0.04959 -0.04127 2.02233 A7 2.21325 -0.00597 -0.00761 -0.01431 -0.02192 2.19133 A8 2.00078 0.00103 -0.00013 0.00086 0.00073 2.00151 A9 2.06912 0.00494 0.00774 0.01348 0.02121 2.09033 A10 2.14434 -0.00011 -0.00027 -0.00027 -0.00054 2.14380 A11 2.15815 -0.00036 -0.00174 -0.00005 -0.00178 2.15637 A12 1.98068 0.00047 0.00201 0.00033 0.00234 1.98301 D1 0.00569 0.00000 -0.00060 -0.00152 -0.00222 0.00347 D2 3.13457 0.00005 0.00075 0.00339 0.00424 3.13881 D3 -3.12763 -0.00013 -0.00148 -0.00688 -0.00846 -3.13609 D4 0.00126 -0.00008 -0.00013 -0.00197 -0.00200 -0.00075 D5 0.30348 -0.00009 -0.00208 -0.00445 -0.00642 0.29705 D6 -2.84736 0.00000 -0.00109 -0.00114 -0.00213 -2.84949 D7 -2.85117 0.00009 -0.00069 0.00133 0.00054 -2.85063 D8 0.28117 0.00017 0.00030 0.00464 0.00483 0.28601 D9 3.13762 0.00005 0.00042 0.00207 0.00250 3.14012 D10 0.00273 -0.00002 -0.00029 -0.00044 -0.00073 0.00201 D11 0.00559 -0.00001 -0.00060 -0.00128 -0.00188 0.00371 D12 -3.12929 -0.00008 -0.00131 -0.00380 -0.00511 -3.13440 Item Value Threshold Converged? Maximum Force 0.020264 0.000450 NO RMS Force 0.005872 0.000300 NO Maximum Displacement 0.101194 0.001800 NO RMS Displacement 0.038873 0.001200 NO Predicted change in Energy=-1.316324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371419 2.557686 0.174674 2 1 0 -2.920553 3.486539 0.177929 3 1 0 -2.991644 1.685283 0.320878 4 6 0 -1.048461 2.501706 0.007101 5 1 0 -0.494894 3.439035 -0.129979 6 6 0 -0.244904 1.277537 -0.004194 7 6 0 -0.717517 0.040587 -0.170139 8 1 0 0.832628 1.435269 0.134347 9 1 0 -0.083041 -0.833165 -0.172223 10 1 0 -1.764390 -0.184095 -0.317719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079040 0.000000 3 H 1.080343 1.808317 0.000000 4 C 1.334703 2.122217 2.130954 0.000000 5 H 2.095456 2.445585 3.084263 1.097184 0.000000 6 C 2.488542 3.474472 2.795803 1.464384 2.179538 7 C 3.031514 4.104766 2.849171 2.489588 3.405969 8 H 3.395197 4.277380 3.836973 2.166097 2.418111 9 H 4.105469 5.180146 3.878878 3.476428 4.292213 10 H 2.851017 3.880198 2.325626 2.798498 3.843688 6 7 8 9 10 6 C 0.000000 7 C 1.334522 0.000000 8 H 1.097792 2.107321 0.000000 9 H 2.123557 1.079817 2.465406 0.000000 10 H 2.131550 1.080835 3.093737 1.808146 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513924 -0.505167 -0.043430 2 1 0 2.588133 -0.454956 0.045341 3 1 0 1.138432 -1.502303 -0.221944 4 6 0 0.730128 0.570463 0.057150 5 1 0 1.196915 1.547462 0.234339 6 6 0 -0.729829 0.571049 -0.056632 7 6 0 -1.516357 -0.502452 0.042952 8 1 0 -1.175331 1.558532 -0.234261 9 1 0 -2.591187 -0.451082 -0.047089 10 1 0 -1.144159 -1.501011 0.223376 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0092412 5.7955608 4.5701194 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 70.6841138952 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000293 -0.000484 -0.001197 Ang= 0.15 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) = 0.469216628099E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000901107 -0.002111571 0.000202712 2 1 -0.000980331 0.000186938 0.000197629 3 1 -0.000717310 0.000186548 0.000244501 4 6 -0.001084063 0.004109662 -0.000636902 5 1 0.002484953 -0.002414438 -0.000161698 6 6 0.004011198 0.000014591 0.000669358 7 6 -0.001388919 0.000125210 -0.000207280 8 1 -0.001253756 0.000915779 -0.000030200 9 1 -0.000294123 -0.000506841 -0.000142152 10 1 0.000123458 -0.000505877 -0.000135967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109662 RMS 0.001402940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003946566 RMS 0.001163213 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-03 DEPred=-1.32D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 8.4853D-01 2.8726D-01 Trust test= 1.14D+00 RLast= 9.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02679 0.02681 0.02682 0.02688 0.02886 Eigenvalues --- 0.03069 0.03070 0.11767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16084 0.16184 0.21995 0.22326 Eigenvalues --- 0.33562 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.34366 0.53935 0.56948 0.76778 RFO step: Lambda=-2.46591669D-04 EMin= 2.67938169D-02 Quartic linear search produced a step of 0.13968. Iteration 1 RMS(Cart)= 0.01359966 RMS(Int)= 0.00013404 Iteration 2 RMS(Cart)= 0.00013625 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03909 0.00066 -0.00110 0.00235 0.00126 2.04035 R2 2.04155 0.00029 -0.00126 0.00121 -0.00005 2.04150 R3 2.52222 0.00258 -0.00406 0.00696 0.00290 2.52512 R4 2.07338 -0.00079 -0.00087 -0.00231 -0.00318 2.07020 R5 2.76729 0.00062 -0.00054 0.00448 0.00394 2.77122 R6 2.52188 0.00144 -0.00383 0.00482 0.00099 2.52288 R7 2.07453 -0.00110 -0.00134 -0.00314 -0.00448 2.07004 R8 2.04056 0.00024 -0.00151 0.00112 -0.00039 2.04017 R9 2.04248 0.00000 -0.00164 0.00041 -0.00123 2.04125 A1 1.98510 -0.00100 -0.00026 -0.00721 -0.00747 1.97763 A2 2.14232 0.00057 0.00023 0.00399 0.00421 2.14653 A3 2.15576 0.00044 0.00003 0.00320 0.00322 2.15898 A4 2.07139 0.00395 0.00858 0.02394 0.03252 2.10391 A5 2.18945 -0.00089 -0.00281 -0.00298 -0.00578 2.18366 A6 2.02233 -0.00306 -0.00576 -0.02100 -0.02676 1.99557 A7 2.19133 -0.00123 -0.00306 -0.00460 -0.00767 2.18366 A8 2.00151 -0.00052 0.00010 -0.00510 -0.00501 1.99651 A9 2.09033 0.00175 0.00296 0.00969 0.01265 2.10298 A10 2.14380 0.00039 -0.00008 0.00286 0.00278 2.14658 A11 2.15637 0.00034 -0.00025 0.00267 0.00242 2.15879 A12 1.98301 -0.00073 0.00033 -0.00555 -0.00522 1.97779 D1 0.00347 0.00000 -0.00031 -0.00036 -0.00065 0.00282 D2 3.13881 -0.00014 0.00059 -0.00582 -0.00525 3.13356 D3 -3.13609 0.00021 -0.00118 0.00879 0.00763 -3.12846 D4 -0.00075 0.00007 -0.00028 0.00333 0.00303 0.00228 D5 0.29705 0.00029 -0.00090 0.01213 0.01120 0.30825 D6 -2.84949 0.00017 -0.00030 0.00740 0.00709 -2.84240 D7 -2.85063 0.00018 0.00008 0.00695 0.00704 -2.84360 D8 0.28601 0.00006 0.00067 0.00222 0.00293 0.28893 D9 3.14012 -0.00012 0.00035 -0.00450 -0.00416 3.13596 D10 0.00201 0.00002 -0.00010 0.00077 0.00066 0.00267 D11 0.00371 0.00001 -0.00026 0.00048 0.00023 0.00394 D12 -3.13440 0.00015 -0.00071 0.00576 0.00505 -3.12935 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.042913 0.001800 NO RMS Displacement 0.013571 0.001200 NO Predicted change in Energy=-1.501990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372835 2.552753 0.174230 2 1 0 -2.932463 3.476095 0.178467 3 1 0 -2.988624 1.678938 0.330223 4 6 0 -1.048379 2.505555 0.003598 5 1 0 -0.472185 3.426364 -0.138655 6 6 0 -0.241546 1.281002 -0.000780 7 6 0 -0.720494 0.046390 -0.170183 8 1 0 0.831965 1.446066 0.141594 9 1 0 -0.093245 -0.832311 -0.172324 10 1 0 -1.766389 -0.174471 -0.325495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079705 0.000000 3 H 1.080316 1.804427 0.000000 4 C 1.336236 2.126570 2.134135 0.000000 5 H 2.115080 2.481130 3.099324 1.095502 0.000000 6 C 2.488046 3.477297 2.795416 1.466468 2.162125 7 C 3.021706 4.096003 2.839020 2.487006 3.389229 8 H 3.390658 4.277066 3.832325 2.162696 2.387661 9 H 4.095765 5.171709 3.865507 3.476288 4.275634 10 H 2.838178 3.865274 2.314941 2.793990 3.830912 6 7 8 9 10 6 C 0.000000 7 C 1.335048 0.000000 8 H 1.095419 2.113392 0.000000 9 H 2.125444 1.079612 2.479024 0.000000 10 H 2.132835 1.080184 3.097702 1.804335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510617 -0.505832 -0.043802 2 1 0 2.585977 -0.464653 0.043755 3 1 0 1.134839 -1.501048 -0.232002 4 6 0 0.730333 0.573909 0.060336 5 1 0 1.168089 1.561937 0.240042 6 6 0 -0.731183 0.573261 -0.060073 7 6 0 -1.509815 -0.506214 0.043944 8 1 0 -1.170626 1.560237 -0.240935 9 1 0 -2.584958 -0.466367 -0.045734 10 1 0 -1.133033 -1.500850 0.232444 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8137657 5.8264613 4.5820155 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 70.6948729134 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000035 -0.000928 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) = 0.467704272544E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.001915755 -0.000062688 0.000253424 2 1 -0.000262124 0.000146075 -0.000115247 3 1 -0.000172770 -0.000079699 -0.000052091 4 6 -0.001793537 0.001572484 0.000049082 5 1 -0.000372129 -0.000357310 -0.000170939 6 6 0.001168683 -0.000937799 0.000177199 7 6 0.000105824 0.000377193 -0.000327138 8 1 -0.000385715 -0.000012118 0.000167322 9 1 0.000058977 -0.000420388 0.000033352 10 1 -0.000262963 -0.000225749 -0.000014965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915755 RMS 0.000655325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456683 RMS 0.000399262 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.51D-04 DEPred=-1.50D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 8.4853D-01 1.5316D-01 Trust test= 1.01D+00 RLast= 5.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02554 0.02681 0.02681 0.02709 0.02888 Eigenvalues --- 0.03069 0.03077 0.11411 0.16000 0.16000 Eigenvalues --- 0.16006 0.16105 0.16311 0.21999 0.22271 Eigenvalues --- 0.33317 0.33875 0.33875 0.33875 0.33919 Eigenvalues --- 0.34653 0.56254 0.58246 0.76248 RFO step: Lambda=-2.12649671D-05 EMin= 2.55354864D-02 Quartic linear search produced a step of 0.02618. Iteration 1 RMS(Cart)= 0.00460317 RMS(Int)= 0.00001318 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04035 0.00026 0.00003 0.00077 0.00081 2.04115 R2 2.04150 0.00016 0.00000 0.00037 0.00037 2.04187 R3 2.52512 -0.00146 0.00008 -0.00298 -0.00290 2.52222 R4 2.07020 -0.00047 -0.00008 -0.00169 -0.00177 2.06842 R5 2.77122 0.00139 0.00010 0.00297 0.00307 2.77430 R6 2.52288 0.00032 0.00003 0.00033 0.00036 2.52323 R7 2.07004 -0.00036 -0.00012 -0.00144 -0.00156 2.06848 R8 2.04017 0.00038 -0.00001 0.00101 0.00100 2.04117 R9 2.04125 0.00030 -0.00003 0.00073 0.00070 2.04195 A1 1.97763 -0.00015 -0.00020 -0.00136 -0.00156 1.97607 A2 2.14653 0.00011 0.00011 0.00100 0.00111 2.14764 A3 2.15898 0.00004 0.00008 0.00041 0.00048 2.15947 A4 2.10391 -0.00008 0.00085 0.00181 0.00266 2.10657 A5 2.18366 -0.00007 -0.00015 -0.00091 -0.00107 2.18260 A6 1.99557 0.00015 -0.00070 -0.00088 -0.00158 1.99399 A7 2.18366 -0.00002 -0.00020 -0.00079 -0.00099 2.18267 A8 1.99651 -0.00005 -0.00013 -0.00064 -0.00077 1.99573 A9 2.10298 0.00007 0.00033 0.00143 0.00176 2.10474 A10 2.14658 0.00015 0.00007 0.00109 0.00116 2.14774 A11 2.15879 0.00010 0.00006 0.00071 0.00078 2.15956 A12 1.97779 -0.00024 -0.00014 -0.00178 -0.00192 1.97587 D1 0.00282 0.00010 -0.00002 0.00378 0.00377 0.00659 D2 3.13356 0.00013 -0.00014 0.00506 0.00493 3.13849 D3 -3.12846 -0.00009 0.00020 -0.00318 -0.00298 -3.13145 D4 0.00228 -0.00005 0.00008 -0.00190 -0.00182 0.00045 D5 0.30825 0.00021 0.00029 0.00840 0.00869 0.31694 D6 -2.84240 0.00020 0.00019 0.00800 0.00819 -2.83421 D7 -2.84360 0.00024 0.00018 0.00963 0.00981 -2.83379 D8 0.28893 0.00023 0.00008 0.00923 0.00931 0.29824 D9 3.13596 0.00005 -0.00011 0.00152 0.00141 3.13737 D10 0.00267 -0.00004 0.00002 -0.00131 -0.00129 0.00137 D11 0.00394 0.00006 0.00001 0.00195 0.00196 0.00590 D12 -3.12935 -0.00003 0.00013 -0.00088 -0.00075 -3.13010 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.011997 0.001800 NO RMS Displacement 0.004604 0.001200 NO Predicted change in Energy=-1.072274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371371 2.552968 0.177450 2 1 0 -2.933907 3.475051 0.176065 3 1 0 -2.986415 1.678951 0.336571 4 6 0 -1.048887 2.506822 0.003284 5 1 0 -0.472403 3.425401 -0.144860 6 6 0 -0.241009 1.281005 0.000820 7 6 0 -0.720354 0.046887 -0.172495 8 1 0 0.830963 1.446744 0.147596 9 1 0 -0.094724 -0.833619 -0.172146 10 1 0 -1.766090 -0.173830 -0.331610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080132 0.000000 3 H 1.080512 1.804022 0.000000 4 C 1.334701 2.126175 2.133182 0.000000 5 H 2.114498 2.482833 3.098729 1.094563 0.000000 6 C 2.487475 3.477966 2.794342 1.468095 2.161759 7 C 3.021384 4.095561 2.838629 2.487994 3.387714 8 H 3.388151 4.276574 3.829100 2.162968 2.387337 9 H 4.095646 5.171735 3.864412 3.478469 4.275820 10 H 2.839179 3.864695 2.316993 2.795073 3.829226 6 7 8 9 10 6 C 0.000000 7 C 1.335237 0.000000 8 H 1.094594 2.113917 0.000000 9 H 2.126723 1.080141 2.481770 0.000000 10 H 2.133759 1.080554 3.098480 1.803944 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509913 -0.505579 -0.045757 2 1 0 2.585296 -0.468016 0.048178 3 1 0 1.133503 -1.500090 -0.237507 4 6 0 0.731701 0.573435 0.061682 5 1 0 1.167262 1.560260 0.247507 6 6 0 -0.731195 0.573641 -0.061757 7 6 0 -1.510092 -0.505555 0.045548 8 1 0 -1.168287 1.559923 -0.247052 9 1 0 -2.585556 -0.467555 -0.047382 10 1 0 -1.134180 -1.500172 0.237964 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8127809 5.8250444 4.5828033 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 70.6945571997 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000002 0.000207 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467560332948E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.000140476 0.000118915 0.000039456 2 1 -0.000114539 0.000071203 0.000083275 3 1 -0.000128009 -0.000068201 0.000107506 4 6 0.000334370 0.000289352 -0.000188485 5 1 -0.000207834 0.000072344 -0.000176272 6 6 0.000208431 -0.000697683 0.000106295 7 6 0.000194265 0.000415692 -0.000111038 8 1 -0.000084569 -0.000055462 0.000206889 9 1 0.000018707 -0.000089158 -0.000028193 10 1 -0.000080344 -0.000057002 -0.000039433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697683 RMS 0.000203426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544720 RMS 0.000168322 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-05 DEPred=-1.07D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2566D-02 Trust test= 1.34D+00 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01118 0.02681 0.02682 0.02886 0.02950 Eigenvalues --- 0.03069 0.03247 0.13616 0.15794 0.16000 Eigenvalues --- 0.16003 0.16072 0.16164 0.21991 0.22213 Eigenvalues --- 0.33040 0.33814 0.33875 0.33875 0.33916 Eigenvalues --- 0.34127 0.52234 0.72471 0.78698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.09540786D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52050 -0.52050 Iteration 1 RMS(Cart)= 0.01103026 RMS(Int)= 0.00005665 Iteration 2 RMS(Cart)= 0.00008647 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04115 0.00012 0.00042 0.00072 0.00114 2.04229 R2 2.04187 0.00014 0.00019 0.00063 0.00083 2.04270 R3 2.52222 0.00041 -0.00151 0.00023 -0.00128 2.52094 R4 2.06842 -0.00002 -0.00092 -0.00078 -0.00170 2.06672 R5 2.77430 0.00054 0.00160 0.00218 0.00378 2.77808 R6 2.52323 -0.00027 0.00019 -0.00092 -0.00073 2.52250 R7 2.06848 -0.00006 -0.00081 -0.00100 -0.00181 2.06667 R8 2.04117 0.00008 0.00052 0.00048 0.00100 2.04217 R9 2.04195 0.00010 0.00036 0.00041 0.00077 2.04272 A1 1.97607 -0.00010 -0.00081 -0.00168 -0.00249 1.97358 A2 2.14764 0.00005 0.00058 0.00097 0.00154 2.14918 A3 2.15947 0.00005 0.00025 0.00069 0.00094 2.16041 A4 2.10657 -0.00022 0.00138 0.00099 0.00237 2.10894 A5 2.18260 0.00001 -0.00055 -0.00076 -0.00132 2.18128 A6 1.99399 0.00020 -0.00082 -0.00024 -0.00106 1.99292 A7 2.18267 -0.00001 -0.00052 -0.00099 -0.00151 2.18117 A8 1.99573 0.00003 -0.00040 -0.00012 -0.00052 1.99521 A9 2.10474 -0.00003 0.00092 0.00110 0.00202 2.10675 A10 2.14774 0.00003 0.00060 0.00066 0.00126 2.14900 A11 2.15956 0.00003 0.00040 0.00053 0.00094 2.16050 A12 1.97587 -0.00006 -0.00100 -0.00120 -0.00220 1.97367 D1 0.00659 -0.00004 0.00196 -0.00154 0.00042 0.00700 D2 3.13849 -0.00008 0.00256 -0.00353 -0.00096 3.13752 D3 -3.13145 0.00009 -0.00155 0.00455 0.00300 -3.12845 D4 0.00045 0.00005 -0.00095 0.00256 0.00161 0.00207 D5 0.31694 0.00025 0.00452 0.01668 0.02120 0.33814 D6 -2.83421 0.00024 0.00426 0.01546 0.01972 -2.81449 D7 -2.83379 0.00022 0.00511 0.01481 0.01992 -2.81387 D8 0.29824 0.00020 0.00484 0.01359 0.01844 0.31668 D9 3.13737 -0.00003 0.00074 -0.00125 -0.00051 3.13686 D10 0.00137 0.00001 -0.00067 0.00018 -0.00049 0.00088 D11 0.00590 -0.00001 0.00102 0.00005 0.00107 0.00697 D12 -3.13010 0.00003 -0.00039 0.00148 0.00109 -3.12900 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.032367 0.001800 NO RMS Displacement 0.011032 0.001200 NO Predicted change in Energy=-1.025544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370466 2.553664 0.180813 2 1 0 -2.935892 3.474665 0.174779 3 1 0 -2.984211 1.680808 0.353699 4 6 0 -1.049630 2.507611 -0.000555 5 1 0 -0.473434 3.423422 -0.159891 6 6 0 -0.240543 1.280202 0.004649 7 6 0 -0.719362 0.047431 -0.176547 8 1 0 0.828744 1.446340 0.162944 9 1 0 -0.095718 -0.835116 -0.171105 10 1 0 -1.763683 -0.172645 -0.348113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.080949 1.803406 0.000000 4 C 1.334025 2.126951 2.133472 0.000000 5 H 2.114543 2.485625 3.099110 1.093663 0.000000 6 C 2.487833 3.479873 2.794644 1.470096 2.162106 7 C 3.022425 4.096629 2.842292 2.488481 3.384978 8 H 3.385474 4.276298 3.824917 2.163636 2.389298 9 H 4.096603 5.173049 3.866353 3.480353 4.275270 10 H 2.842659 3.866570 2.327556 2.795433 3.825163 6 7 8 9 10 6 C 0.000000 7 C 1.334850 0.000000 8 H 1.093634 2.113962 0.000000 9 H 2.127541 1.080671 2.484201 0.000000 10 H 2.134283 1.080960 3.098866 1.803416 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510306 -0.504758 -0.048383 2 1 0 2.585917 -0.470202 0.050882 3 1 0 1.135463 -1.497532 -0.254154 4 6 0 0.732379 0.572913 0.065975 5 1 0 1.164708 1.557962 0.263128 6 6 0 -0.731769 0.573247 -0.066139 7 6 0 -1.510566 -0.504785 0.048514 8 1 0 -1.165965 1.557520 -0.262904 9 1 0 -2.586145 -0.469569 -0.050173 10 1 0 -1.136074 -1.497882 0.253427 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8173035 5.8177131 4.5828152 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 70.6866898190 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000036 0.000002 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) = 0.467399389208E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.001125253 0.000247811 0.000334095 2 1 0.000155522 -0.000096215 0.000016790 3 1 0.000071169 0.000003767 -0.000013298 4 6 0.001396537 -0.001051970 -0.000155899 5 1 -0.000081984 0.000398340 -0.000289963 6 6 -0.000774734 0.000416918 -0.000014239 7 6 0.000030140 -0.000197257 -0.000164267 8 1 0.000268305 -0.000029048 0.000300898 9 1 -0.000019469 0.000200018 -0.000014161 10 1 0.000079767 0.000107636 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396537 RMS 0.000442413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940939 RMS 0.000246542 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.61D-05 DEPred=-1.03D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2181D-01 Trust test= 1.57D+00 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00307 0.02681 0.02692 0.02889 0.03000 Eigenvalues --- 0.03069 0.03314 0.13422 0.15999 0.16003 Eigenvalues --- 0.16023 0.16177 0.16784 0.22012 0.22394 Eigenvalues --- 0.33474 0.33875 0.33875 0.33876 0.33989 Eigenvalues --- 0.37548 0.60203 0.77953 0.91801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.47632992D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01231 -0.64240 -0.36991 Iteration 1 RMS(Cart)= 0.02745038 RMS(Int)= 0.00034089 Iteration 2 RMS(Cart)= 0.00051224 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 -0.00016 0.00145 0.00054 0.00199 2.04429 R2 2.04270 -0.00005 0.00097 0.00063 0.00161 2.04430 R3 2.52094 0.00094 -0.00237 0.00077 -0.00160 2.51934 R4 2.06672 0.00033 -0.00238 -0.00033 -0.00270 2.06402 R5 2.77808 -0.00064 0.00497 0.00023 0.00520 2.78328 R6 2.52250 -0.00011 -0.00061 -0.00018 -0.00079 2.52171 R7 2.06667 0.00030 -0.00241 -0.00036 -0.00278 2.06389 R8 2.04217 -0.00017 0.00138 0.00056 0.00195 2.04412 R9 2.04272 -0.00010 0.00104 0.00059 0.00163 2.04435 A1 1.97358 0.00009 -0.00310 -0.00117 -0.00427 1.96931 A2 2.14918 -0.00007 0.00197 0.00073 0.00270 2.15188 A3 2.16041 -0.00002 0.00113 0.00045 0.00158 2.16199 A4 2.10894 -0.00028 0.00338 -0.00021 0.00317 2.11211 A5 2.18128 0.00002 -0.00173 -0.00130 -0.00303 2.17825 A6 1.99292 0.00027 -0.00166 0.00151 -0.00015 1.99277 A7 2.18117 0.00002 -0.00189 -0.00137 -0.00326 2.17790 A8 1.99521 0.00005 -0.00082 -0.00033 -0.00115 1.99406 A9 2.10675 -0.00006 0.00269 0.00170 0.00439 2.11114 A10 2.14900 -0.00007 0.00171 0.00063 0.00234 2.15134 A11 2.16050 -0.00005 0.00124 0.00036 0.00159 2.16210 A12 1.97367 0.00013 -0.00294 -0.00099 -0.00393 1.96974 D1 0.00700 -0.00002 0.00182 0.00163 0.00345 0.01046 D2 3.13752 -0.00003 0.00085 0.00139 0.00224 3.13976 D3 -3.12845 0.00000 0.00193 -0.00068 0.00125 -3.12720 D4 0.00207 0.00000 0.00096 -0.00092 0.00003 0.00210 D5 0.33814 0.00024 0.02468 0.02813 0.05281 0.39095 D6 -2.81449 0.00024 0.02299 0.02739 0.05039 -2.76410 D7 -2.81387 0.00023 0.02379 0.02789 0.05168 -2.76219 D8 0.31668 0.00024 0.02211 0.02716 0.04927 0.36595 D9 3.13686 -0.00002 0.00001 -0.00042 -0.00042 3.13644 D10 0.00088 0.00002 -0.00097 0.00010 -0.00088 0.00001 D11 0.00697 -0.00003 0.00181 0.00037 0.00219 0.00916 D12 -3.12900 0.00001 0.00083 0.00089 0.00173 -3.12728 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.078308 0.001800 NO RMS Displacement 0.027461 0.001200 NO Predicted change in Energy=-2.093324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367970 2.555290 0.191461 2 1 0 -2.939375 3.473618 0.170542 3 1 0 -2.978315 1.685646 0.395138 4 6 0 -1.050802 2.508208 -0.009092 5 1 0 -0.477444 3.418396 -0.198274 6 6 0 -0.240338 1.278617 0.014070 7 6 0 -0.717216 0.048610 -0.186882 8 1 0 0.822625 1.445439 0.201422 9 1 0 -0.097930 -0.838092 -0.168865 10 1 0 -1.757430 -0.169350 -0.388846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081790 0.000000 3 H 1.081798 1.802444 0.000000 4 C 1.333179 2.128612 2.134319 0.000000 5 H 2.114458 2.490016 3.099826 1.092232 0.000000 6 C 2.487604 3.482428 2.794173 1.472848 2.163321 7 C 3.025157 4.098344 2.851527 2.488476 3.378324 8 H 3.378130 4.274003 3.813446 2.164145 2.396350 9 H 4.098531 5.174925 3.870914 3.482990 4.273475 10 H 2.851872 3.870546 2.355037 2.795148 3.814000 6 7 8 9 10 6 C 0.000000 7 C 1.334433 0.000000 8 H 1.092164 2.114951 0.000000 9 H 2.129368 1.081703 2.489789 0.000000 10 H 2.135537 1.081823 3.100426 1.802650 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511307 -0.502697 -0.055886 2 1 0 2.586463 -0.474794 0.060426 3 1 0 1.140237 -1.490776 -0.293150 4 6 0 0.732791 0.571455 0.076319 5 1 0 1.159133 1.550943 0.303933 6 6 0 -0.732076 0.571998 -0.076797 7 6 0 -1.511782 -0.502782 0.055938 8 1 0 -1.159123 1.551463 -0.302848 9 1 0 -2.587118 -0.473302 -0.057483 10 1 0 -1.141031 -1.491375 0.291670 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8299862 5.8017282 4.5855193 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 70.6719656493 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000122 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467113565380E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.002593680 0.000390218 0.000366228 2 1 0.000672393 -0.000384100 0.000086873 3 1 0.000490094 0.000183264 -0.000065269 4 6 0.002434899 -0.002864492 -0.000056183 5 1 0.000213884 0.000841485 -0.000431204 6 6 -0.002233245 0.001734608 -0.000243239 7 6 -0.000118869 -0.001035800 -0.000186663 8 1 0.000796380 -0.000084310 0.000451272 9 1 -0.000105921 0.000780016 -0.000011626 10 1 0.000444066 0.000439110 0.000089811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864492 RMS 0.001064830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199219 RMS 0.000581323 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.86D-05 DEPred=-2.09D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0906D-01 Trust test= 1.37D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.02682 0.02699 0.02897 0.03007 Eigenvalues --- 0.03070 0.03332 0.12145 0.16000 0.16007 Eigenvalues --- 0.16041 0.16172 0.17611 0.22015 0.22729 Eigenvalues --- 0.33478 0.33875 0.33875 0.33884 0.34018 Eigenvalues --- 0.43048 0.63663 0.78502 1.01874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.38653123D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66468 -2.43979 0.48208 0.29303 Iteration 1 RMS(Cart)= 0.06377669 RMS(Int)= 0.00181147 Iteration 2 RMS(Cart)= 0.00276740 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04429 -0.00068 0.00220 0.00063 0.00283 2.04712 R2 2.04430 -0.00044 0.00192 0.00056 0.00248 2.04678 R3 2.51934 0.00148 -0.00082 -0.00096 -0.00179 2.51756 R4 2.06402 0.00089 -0.00266 -0.00078 -0.00344 2.06058 R5 2.78328 -0.00220 0.00482 -0.00074 0.00408 2.78736 R6 2.52171 -0.00023 -0.00085 -0.00009 -0.00094 2.52078 R7 2.06389 0.00084 -0.00276 -0.00058 -0.00334 2.06055 R8 2.04412 -0.00070 0.00217 0.00085 0.00303 2.04715 R9 2.04435 -0.00053 0.00191 0.00079 0.00270 2.04705 A1 1.96931 0.00044 -0.00472 -0.00068 -0.00539 1.96392 A2 2.15188 -0.00027 0.00297 0.00084 0.00381 2.15569 A3 2.16199 -0.00017 0.00176 -0.00018 0.00158 2.16357 A4 2.11211 -0.00030 0.00267 0.00027 0.00293 2.11505 A5 2.17825 0.00009 -0.00371 -0.00246 -0.00617 2.17208 A6 1.99277 0.00021 0.00103 0.00217 0.00320 1.99597 A7 2.17790 0.00009 -0.00397 -0.00249 -0.00646 2.17144 A8 1.99406 0.00015 -0.00128 -0.00012 -0.00141 1.99265 A9 2.11114 -0.00024 0.00523 0.00260 0.00782 2.11896 A10 2.15134 -0.00025 0.00257 0.00096 0.00353 2.15487 A11 2.16210 -0.00022 0.00170 -0.00002 0.00168 2.16377 A12 1.96974 0.00047 -0.00427 -0.00093 -0.00520 1.96454 D1 0.01046 -0.00011 0.00432 -0.00127 0.00305 0.01351 D2 3.13976 -0.00013 0.00303 -0.00341 -0.00038 3.13938 D3 -3.12720 0.00004 0.00063 0.00396 0.00459 -3.12261 D4 0.00210 0.00002 -0.00066 0.00182 0.00116 0.00326 D5 0.39095 0.00024 0.06892 0.05315 0.12206 0.51301 D6 -2.76410 0.00028 0.06620 0.05207 0.11827 -2.64583 D7 -2.76219 0.00022 0.06772 0.05113 0.11884 -2.64335 D8 0.36595 0.00026 0.06500 0.05005 0.11505 0.48100 D9 3.13644 -0.00004 -0.00071 -0.00039 -0.00111 3.13533 D10 0.00001 0.00005 -0.00070 -0.00064 -0.00135 -0.00135 D11 0.00916 -0.00008 0.00224 0.00078 0.00302 0.01218 D12 -3.12728 0.00001 0.00224 0.00052 0.00278 -3.12450 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.179196 0.001800 NO RMS Displacement 0.063855 0.001200 NO Predicted change in Energy=-3.107146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362808 2.559998 0.214663 2 1 0 -2.943289 3.473237 0.164186 3 1 0 -2.963076 1.701501 0.489965 4 6 0 -1.054355 2.505664 -0.029977 5 1 0 -0.490313 3.402758 -0.287023 6 6 0 -0.243675 1.275141 0.035278 7 6 0 -0.711305 0.050322 -0.210745 8 1 0 0.802938 1.443045 0.290964 9 1 0 -0.100285 -0.842985 -0.163737 10 1 0 -1.738028 -0.162299 -0.482899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083287 0.000000 3 H 1.083111 1.801546 0.000000 4 C 1.332234 2.131189 2.135469 0.000000 5 H 2.113805 2.495125 3.100410 1.090411 0.000000 6 C 2.484705 3.483699 2.789922 1.475007 2.165978 7 C 3.034289 4.103495 2.878864 2.485772 3.360578 8 H 3.357879 4.262859 3.780114 2.163724 2.418065 9 H 4.103960 5.178800 3.885525 3.484478 4.265401 10 H 2.878862 3.884391 2.433302 2.791160 3.782168 6 7 8 9 10 6 C 0.000000 7 C 1.333937 0.000000 8 H 1.090397 2.117622 0.000000 9 H 2.132281 1.083305 2.499699 0.000000 10 H 2.137249 1.083252 3.103627 1.802053 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514905 -0.497083 -0.071964 2 1 0 2.587500 -0.480092 0.078908 3 1 0 1.154923 -1.470359 -0.382249 4 6 0 0.730901 0.566107 0.100699 5 1 0 1.144510 1.530338 0.397655 6 6 0 -0.730209 0.567042 -0.101296 7 6 0 -1.515956 -0.496855 0.072234 8 1 0 -1.139541 1.533722 -0.396160 9 1 0 -2.589006 -0.477379 -0.075190 10 1 0 -1.156235 -1.471498 0.379003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9162482 5.7599406 4.5975190 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 70.6505357806 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000504 0.000152 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466458733113E-01 A.U. after 13 cycles NFock= 12 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 -0.004405103 0.000570615 0.000769902 2 1 0.001385453 -0.000835265 0.000072237 3 1 0.001072154 0.000452730 -0.000345280 4 6 0.002687529 -0.004156796 0.000323150 5 1 0.000800104 0.001239672 -0.000753863 6 6 -0.003485721 0.002540758 -0.000869345 7 6 -0.000222185 -0.002164063 -0.000219303 8 1 0.001413119 -0.000259837 0.000699680 9 1 -0.000278211 0.001679649 -0.000006132 10 1 0.001032861 0.000932536 0.000328954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405103 RMS 0.001667435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126102 RMS 0.000948405 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.55D-05 DEPred=-3.11D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1388D-01 Trust test= 2.11D+00 RLast= 2.38D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.02682 0.02712 0.02903 0.03017 Eigenvalues --- 0.03074 0.03349 0.10953 0.16000 0.16018 Eigenvalues --- 0.16051 0.16172 0.18344 0.22014 0.22970 Eigenvalues --- 0.33471 0.33875 0.33875 0.33886 0.34027 Eigenvalues --- 0.48813 0.63949 0.79000 1.33875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.89730939D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.02862 -4.01514 1.21685 1.32974 -0.56007 Iteration 1 RMS(Cart)= 0.09285877 RMS(Int)= 0.00375964 Iteration 2 RMS(Cart)= 0.00564756 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04712 -0.00145 0.00135 -0.00025 0.00111 2.04822 R2 2.04678 -0.00104 0.00141 -0.00015 0.00126 2.04804 R3 2.51756 0.00201 -0.00109 0.00097 -0.00012 2.51744 R4 2.06058 0.00161 -0.00129 0.00018 -0.00111 2.05947 R5 2.78736 -0.00313 -0.00324 0.00241 -0.00084 2.78652 R6 2.52078 -0.00062 0.00043 -0.00183 -0.00141 2.51937 R7 2.06055 0.00148 -0.00073 -0.00047 -0.00120 2.05935 R8 2.04715 -0.00154 0.00206 -0.00095 0.00111 2.04826 R9 2.04705 -0.00124 0.00204 -0.00080 0.00123 2.04828 A1 1.96392 0.00090 -0.00142 -0.00008 -0.00150 1.96241 A2 2.15569 -0.00053 0.00181 0.00077 0.00258 2.15827 A3 2.16357 -0.00037 -0.00040 -0.00067 -0.00107 2.16250 A4 2.11505 -0.00009 -0.00069 0.00467 0.00398 2.11903 A5 2.17208 0.00027 -0.00608 -0.00179 -0.00787 2.16421 A6 1.99597 -0.00018 0.00673 -0.00286 0.00387 1.99983 A7 2.17144 0.00025 -0.00603 -0.00233 -0.00836 2.16308 A8 1.99265 0.00035 -0.00060 0.00140 0.00081 1.99346 A9 2.11896 -0.00059 0.00658 0.00094 0.00752 2.12649 A10 2.15487 -0.00049 0.00219 0.00031 0.00250 2.15737 A11 2.16377 -0.00048 -0.00005 -0.00117 -0.00122 2.16255 A12 1.96454 0.00097 -0.00213 0.00085 -0.00128 1.96326 D1 0.01351 -0.00017 0.00111 0.00002 0.00113 0.01464 D2 3.13938 -0.00015 -0.00172 0.00169 -0.00003 3.13935 D3 -3.12261 -0.00005 0.00285 -0.00479 -0.00195 -3.12456 D4 0.00326 -0.00003 0.00002 -0.00312 -0.00310 0.00016 D5 0.51301 0.00018 0.13127 0.04500 0.17629 0.68930 D6 -2.64583 0.00026 0.12924 0.04534 0.17457 -2.47126 D7 -2.64335 0.00020 0.12859 0.04663 0.17522 -2.46813 D8 0.48100 0.00028 0.12655 0.04696 0.17350 0.65450 D9 3.13533 -0.00006 -0.00024 -0.00164 -0.00188 3.13346 D10 -0.00135 0.00007 -0.00135 -0.00010 -0.00145 -0.00279 D11 0.01218 -0.00015 0.00205 -0.00200 0.00004 0.01222 D12 -3.12450 -0.00003 0.00094 -0.00046 0.00047 -3.12403 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.250582 0.001800 NO RMS Displacement 0.093085 0.001200 NO Predicted change in Energy=-1.724379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356729 2.570898 0.250142 2 1 0 -2.945101 3.476589 0.158925 3 1 0 -2.938282 1.735547 0.622377 4 6 0 -1.063051 2.496553 -0.058973 5 1 0 -0.513359 3.367343 -0.415728 6 6 0 -0.254905 1.269389 0.064759 7 6 0 -0.699146 0.051254 -0.245396 8 1 0 0.761751 1.437526 0.419328 9 1 0 -0.097988 -0.846525 -0.159258 10 1 0 -1.697386 -0.152191 -0.615501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083872 0.000000 3 H 1.083778 1.801684 0.000000 4 C 1.332171 2.133087 2.135382 0.000000 5 H 2.115590 2.501106 3.101721 1.089822 0.000000 6 C 2.479104 3.481057 2.780064 1.474565 2.167736 7 C 3.056426 4.115909 2.933189 2.479247 3.325654 8 H 3.322360 4.238672 3.717565 2.163381 2.459150 9 H 4.116831 5.186194 3.917310 3.481030 4.242051 10 H 2.932454 3.914662 2.575989 2.779918 3.718729 6 7 8 9 10 6 C 0.000000 7 C 1.333191 0.000000 8 H 1.089761 2.120809 0.000000 9 H 2.133518 1.083890 2.508147 0.000000 10 H 2.136444 1.083905 3.105709 1.802312 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525032 -0.485492 -0.093700 2 1 0 2.590229 -0.479269 0.106539 3 1 0 1.186506 -1.430357 -0.502606 4 6 0 0.724515 0.554328 0.135711 5 1 0 1.111486 1.492058 0.533992 6 6 0 -0.724735 0.555031 -0.136346 7 6 0 -1.525655 -0.485682 0.093527 8 1 0 -1.104964 1.496867 -0.531253 9 1 0 -2.591782 -0.476875 -0.101698 10 1 0 -1.186416 -1.431541 0.499872 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1706755 5.6757847 4.6191145 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 70.6270646999 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000050 0.001420 -0.000055 Ang= -0.16 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) = 0.465487048824E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.004438963 0.000637205 0.000606851 2 1 0.001764415 -0.001030633 0.000151329 3 1 0.001339035 0.000567333 -0.000507397 4 6 0.001191409 -0.003296984 0.000839160 5 1 0.001047105 0.001187249 -0.000856853 6 6 -0.003050623 0.002093434 -0.001356590 7 6 -0.000235734 -0.002941906 -0.000286596 8 1 0.001550486 -0.000329985 0.000825923 9 1 -0.000350019 0.002037841 -0.000006623 10 1 0.001182890 0.001076446 0.000590797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438963 RMS 0.001612268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125494 RMS 0.000937969 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 7 8 9 DE= -9.72D-05 DEPred=-1.72D-05 R= 5.63D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.2006D+00 1.0505D+00 Trust test= 5.63D+00 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.02682 0.02713 0.02906 0.03015 Eigenvalues --- 0.03084 0.03349 0.10679 0.16000 0.16013 Eigenvalues --- 0.16052 0.16166 0.18075 0.22016 0.23085 Eigenvalues --- 0.33347 0.33875 0.33875 0.33879 0.34028 Eigenvalues --- 0.50718 0.59581 0.78956 0.85426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.56106439D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88363 -2.63250 0.04888 3.46143 -1.76144 Iteration 1 RMS(Cart)= 0.05426225 RMS(Int)= 0.00131790 Iteration 2 RMS(Cart)= 0.00194698 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04822 -0.00183 -0.00536 -0.00079 -0.00615 2.04208 R2 2.04804 -0.00133 -0.00450 -0.00017 -0.00467 2.04338 R3 2.51744 0.00136 0.00349 -0.00049 0.00299 2.52043 R4 2.05947 0.00176 0.00664 0.00042 0.00706 2.06652 R5 2.78652 -0.00213 -0.01005 0.00147 -0.00858 2.77794 R6 2.51937 -0.00043 0.00044 0.00118 0.00162 2.52099 R7 2.05935 0.00166 0.00630 0.00077 0.00707 2.06642 R8 2.04826 -0.00188 -0.00587 -0.00031 -0.00618 2.04208 R9 2.04828 -0.00149 -0.00505 0.00020 -0.00486 2.04343 A1 1.96241 0.00112 0.01097 0.00100 0.01198 1.97439 A2 2.15827 -0.00065 -0.00625 -0.00071 -0.00697 2.15130 A3 2.16250 -0.00047 -0.00473 -0.00029 -0.00502 2.15748 A4 2.11903 0.00003 -0.00283 -0.00146 -0.00429 2.11473 A5 2.16421 0.00049 0.00667 0.00050 0.00717 2.17138 A6 1.99983 -0.00053 -0.00379 0.00097 -0.00282 1.99702 A7 2.16308 0.00055 0.00681 0.00120 0.00801 2.17109 A8 1.99346 0.00030 0.00421 -0.00119 0.00301 1.99648 A9 2.12649 -0.00085 -0.01094 0.00002 -0.01092 2.11557 A10 2.15737 -0.00059 -0.00571 -0.00042 -0.00613 2.15124 A11 2.16255 -0.00055 -0.00507 -0.00003 -0.00509 2.15745 A12 1.96326 0.00114 0.01077 0.00045 0.01122 1.97448 D1 0.01464 -0.00027 -0.00947 -0.00220 -0.01167 0.00296 D2 3.13935 -0.00026 -0.00485 -0.00146 -0.00632 3.13303 D3 -3.12456 -0.00002 -0.00659 -0.00156 -0.00816 -3.13271 D4 0.00016 0.00000 -0.00198 -0.00082 -0.00280 -0.00264 D5 0.68930 0.00004 -0.11012 0.00639 -0.10372 0.58558 D6 -2.47126 0.00015 -0.10351 0.00799 -0.09553 -2.56679 D7 -2.46813 0.00006 -0.10580 0.00707 -0.09871 -2.56684 D8 0.65450 0.00017 -0.09918 0.00866 -0.09052 0.56397 D9 3.13346 -0.00006 0.00009 0.00034 0.00044 3.13390 D10 -0.00279 0.00003 0.00172 -0.00200 -0.00027 -0.00306 D11 0.01222 -0.00019 -0.00707 -0.00136 -0.00845 0.00378 D12 -3.12403 -0.00010 -0.00544 -0.00370 -0.00915 -3.13318 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.153275 0.001800 NO RMS Displacement 0.054184 0.001200 NO Predicted change in Energy=-1.081618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363317 2.563463 0.230063 2 1 0 -2.937605 3.476642 0.166531 3 1 0 -2.952658 1.711961 0.541267 4 6 0 -1.059245 2.499011 -0.042235 5 1 0 -0.499961 3.388205 -0.346210 6 6 0 -0.251770 1.273773 0.045758 7 6 0 -0.707518 0.049768 -0.225887 8 1 0 0.785954 1.437690 0.349083 9 1 0 -0.095242 -0.838342 -0.161698 10 1 0 -1.722833 -0.155789 -0.535996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080620 0.000000 3 H 1.081308 1.804094 0.000000 4 C 1.333755 2.127811 2.131885 0.000000 5 H 2.117636 2.492555 3.100505 1.093557 0.000000 6 C 2.481108 3.475763 2.780708 1.470023 2.164731 7 C 3.044376 4.107402 2.896906 2.481175 3.347047 8 H 3.346556 4.249182 3.753583 2.164323 2.437523 9 H 4.107300 5.177436 3.893973 3.475844 4.249887 10 H 2.896791 3.894069 2.482229 2.780667 3.753842 6 7 8 9 10 6 C 0.000000 7 C 1.334048 0.000000 8 H 1.093502 2.118343 0.000000 9 H 2.128043 1.080620 2.493537 0.000000 10 H 2.132161 1.081335 3.101057 1.804170 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519919 -0.493019 -0.081375 2 1 0 2.587239 -0.470220 0.086100 3 1 0 1.164906 -1.453711 -0.428166 4 6 0 0.726032 0.560639 0.114717 5 1 0 1.129531 1.516962 0.458954 6 6 0 -0.725979 0.560894 -0.114702 7 6 0 -1.520097 -0.492942 0.081490 8 1 0 -1.128578 1.517547 -0.458906 9 1 0 -2.587314 -0.470226 -0.086652 10 1 0 -1.165034 -1.453785 0.427895 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0623506 5.7311042 4.6105318 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 70.6674897542 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000881 -0.000135 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465219639239E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.000858022 0.000200535 0.000155559 2 1 0.000215944 -0.000103249 0.000010591 3 1 0.000146577 0.000105068 0.000097632 4 6 0.000348988 -0.000271789 -0.000255982 5 1 0.000072049 0.000152594 -0.000075290 6 6 -0.000293123 0.000148709 0.000139495 7 6 -0.000001526 -0.000525586 0.000023855 8 1 0.000180944 -0.000081769 0.000065867 9 1 -0.000003539 0.000260641 -0.000045487 10 1 0.000191708 0.000114844 -0.000116239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858022 RMS 0.000243376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548106 RMS 0.000190938 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 2 3 4 5 6 7 8 9 10 DE= -2.67D-05 DEPred=-1.08D-04 R= 2.47D-01 Trust test= 2.47D-01 RLast= 1.98D-01 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.02666 0.02704 0.02931 0.03007 Eigenvalues --- 0.03094 0.03704 0.10383 0.14815 0.16002 Eigenvalues --- 0.16044 0.16056 0.16263 0.21998 0.22430 Eigenvalues --- 0.32602 0.33869 0.33876 0.33884 0.34038 Eigenvalues --- 0.34154 0.53872 0.70975 0.77752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.14812361D-06. DidBck=T Rises=F En-DIIS coefs: 0.58239 0.41761 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10776919 RMS(Int)= 0.05751474 Iteration 2 RMS(Cart)= 0.09182218 RMS(Int)= 0.00322868 Iteration 3 RMS(Cart)= 0.00442938 RMS(Int)= 0.00001508 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00001464 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 -0.00020 0.00257 -0.00746 -0.00489 2.03719 R2 2.04338 -0.00013 0.00195 -0.00477 -0.00282 2.04055 R3 2.52043 0.00055 -0.00125 -0.00023 -0.00148 2.51895 R4 2.06652 0.00018 -0.00295 0.00552 0.00258 2.06910 R5 2.77794 0.00011 0.00358 -0.00352 0.00006 2.77801 R6 2.52099 0.00010 -0.00068 0.00006 -0.00062 2.52037 R7 2.06642 0.00018 -0.00295 0.00560 0.00265 2.06907 R8 2.04208 -0.00022 0.00258 -0.00744 -0.00486 2.03722 R9 2.04343 -0.00017 0.00203 -0.00483 -0.00281 2.04062 A1 1.97439 0.00012 -0.00500 0.01437 0.00935 1.98374 A2 2.15130 -0.00013 0.00291 -0.00486 -0.00197 2.14933 A3 2.15748 0.00001 0.00210 -0.00957 -0.00749 2.14999 A4 2.11473 -0.00018 0.00179 0.01058 0.01237 2.12710 A5 2.17138 0.00032 -0.00300 -0.00566 -0.00867 2.16272 A6 1.99702 -0.00014 0.00118 -0.00497 -0.00380 1.99322 A7 2.17109 0.00034 -0.00335 -0.00467 -0.00802 2.16307 A8 1.99648 -0.00006 -0.00126 0.00363 0.00237 1.99884 A9 2.11557 -0.00028 0.00456 0.00101 0.00557 2.12114 A10 2.15124 -0.00013 0.00256 -0.00386 -0.00133 2.14991 A11 2.15745 0.00000 0.00213 -0.00956 -0.00746 2.14999 A12 1.97448 0.00013 -0.00469 0.01336 0.00864 1.98312 D1 0.00296 0.00002 0.00487 -0.01199 -0.00710 -0.00413 D2 3.13303 -0.00008 0.00264 -0.01789 -0.01527 3.11776 D3 -3.13271 0.00018 0.00341 0.00201 0.00543 -3.12729 D4 -0.00264 0.00007 0.00117 -0.00390 -0.00275 -0.00539 D5 0.58558 0.00028 0.04332 0.32696 0.37027 0.95584 D6 -2.56679 0.00018 0.03990 0.32378 0.36365 -2.20314 D7 -2.56684 0.00018 0.04122 0.32151 0.36275 -2.20409 D8 0.56397 0.00008 0.03780 0.31832 0.35614 0.92011 D9 3.13390 -0.00012 -0.00018 -0.01538 -0.01556 3.11833 D10 -0.00306 0.00010 0.00011 0.00023 0.00035 -0.00271 D11 0.00378 -0.00001 0.00353 -0.01200 -0.00848 -0.00470 D12 -3.13318 0.00020 0.00382 0.00361 0.00743 -3.12575 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.510252 0.001800 NO RMS Displacement 0.197149 0.001200 NO Predicted change in Energy=-1.328060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358607 2.603095 0.303125 2 1 0 -2.928445 3.508071 0.167273 3 1 0 -2.902670 1.820495 0.810602 4 6 0 -1.094842 2.470179 -0.099427 5 1 0 -0.559216 3.282956 -0.600773 6 6 0 -0.293128 1.254680 0.102776 7 6 0 -0.669222 0.039467 -0.298006 8 1 0 0.666513 1.421173 0.602956 9 1 0 -0.062072 -0.840885 -0.161840 10 1 0 -1.602507 -0.152850 -0.806010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078032 0.000000 3 H 1.079815 1.806225 0.000000 4 C 1.332973 2.123782 2.125672 0.000000 5 H 2.125336 2.500763 3.102023 1.094920 0.000000 6 C 2.474786 3.467972 2.762404 1.470057 2.163258 7 C 3.128509 4.165548 3.064207 2.475671 3.259446 8 H 3.261624 4.179556 3.597450 2.167055 2.533300 9 H 4.165486 5.218988 4.012180 3.468956 4.176827 10 H 3.065469 4.013445 2.863206 2.763560 3.596573 6 7 8 9 10 6 C 0.000000 7 C 1.333722 0.000000 8 H 1.094902 2.122505 0.000000 9 H 2.124807 1.078050 2.496529 0.000000 10 H 2.126384 1.079850 3.100191 1.805904 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559885 -0.460509 -0.116548 2 1 0 2.605445 -0.438078 0.145092 3 1 0 1.268511 -1.345883 -0.661721 4 6 0 0.711405 0.521780 0.186780 5 1 0 1.033136 1.416714 0.729396 6 6 0 -0.710436 0.521985 -0.186629 7 6 0 -1.559943 -0.460543 0.116343 8 1 0 -1.037476 1.414442 -0.730114 9 1 0 -2.605439 -0.438269 -0.145641 10 1 0 -1.269643 -1.345202 0.663316 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1162226 5.4469337 4.6231171 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 70.5632895191 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000131 0.005366 -0.000056 Ang= 0.62 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) = 0.465290244341E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.001664725 0.000029981 0.000167198 2 1 -0.000965238 0.000589024 -0.000275893 3 1 -0.000825712 -0.000434627 0.000054604 4 6 0.000196024 0.001167752 0.000119455 5 1 -0.000519124 -0.000310416 0.000190665 6 6 0.000951583 -0.001957740 -0.000221139 7 6 0.000679640 0.002268659 -0.000230269 8 1 -0.000617769 0.000232751 -0.000156921 9 1 0.000171050 -0.001023723 0.000315776 10 1 -0.000735180 -0.000561660 0.000036525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268659 RMS 0.000812214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071157 RMS 0.000486004 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 9 10 11 DE= 7.06D-06 DEPred=-1.33D-04 R=-5.32D-02 Trust test=-5.32D-02 RLast= 7.27D-01 DXMaxT set to 5.25D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.02671 0.02705 0.02930 0.03013 Eigenvalues --- 0.03095 0.03895 0.10547 0.14852 0.16002 Eigenvalues --- 0.16044 0.16069 0.16282 0.21977 0.22189 Eigenvalues --- 0.33045 0.33870 0.33876 0.33881 0.34033 Eigenvalues --- 0.34714 0.54077 0.70490 0.77745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.12474183D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34101 0.42980 0.64373 -0.86448 0.44993 Iteration 1 RMS(Cart)= 0.10670530 RMS(Int)= 0.00447484 Iteration 2 RMS(Cart)= 0.00646297 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03719 0.00104 0.00382 -0.00005 0.00377 2.04095 R2 2.04055 0.00076 0.00234 0.00004 0.00238 2.04293 R3 2.51895 0.00012 0.00104 0.00014 0.00118 2.52013 R4 2.06910 -0.00057 -0.00223 0.00018 -0.00205 2.06705 R5 2.77801 0.00107 -0.00026 0.00117 0.00091 2.77892 R6 2.52037 -0.00069 -0.00013 -0.00021 -0.00034 2.52004 R7 2.06907 -0.00058 -0.00236 0.00023 -0.00213 2.06694 R8 2.03722 0.00097 0.00371 -0.00004 0.00367 2.04089 R9 2.04062 0.00072 0.00226 0.00001 0.00227 2.04289 A1 1.98374 -0.00054 -0.00710 0.00027 -0.00682 1.97691 A2 2.14933 0.00025 0.00225 -0.00044 0.00182 2.15115 A3 2.14999 0.00030 0.00493 0.00017 0.00511 2.15510 A4 2.12710 -0.00036 -0.00683 -0.00087 -0.00771 2.11940 A5 2.16272 0.00019 0.00358 0.00127 0.00485 2.16757 A6 1.99322 0.00017 0.00332 -0.00038 0.00293 1.99615 A7 2.16307 0.00014 0.00289 0.00144 0.00434 2.16741 A8 1.99884 -0.00042 -0.00128 -0.00089 -0.00217 1.99667 A9 2.12114 0.00029 -0.00157 -0.00053 -0.00210 2.11903 A10 2.14991 0.00017 0.00173 -0.00047 0.00125 2.15116 A11 2.14999 0.00031 0.00482 0.00024 0.00505 2.15504 A12 1.98312 -0.00046 -0.00645 0.00032 -0.00615 1.97697 D1 -0.00413 0.00019 0.00645 -0.00046 0.00599 0.00186 D2 3.11776 0.00042 0.01167 0.00019 0.01187 3.12963 D3 -3.12729 -0.00043 -0.00458 -0.00091 -0.00550 -3.13278 D4 -0.00539 -0.00020 0.00065 -0.00027 0.00039 -0.00501 D5 0.95584 -0.00034 -0.20207 0.00408 -0.19798 0.75786 D6 -2.20314 -0.00015 -0.19860 0.00547 -0.19313 -2.39626 D7 -2.20409 -0.00013 -0.19726 0.00468 -0.19259 -2.39668 D8 0.92011 0.00006 -0.19379 0.00607 -0.18773 0.73238 D9 3.11833 0.00041 0.00988 0.00265 0.01253 3.13087 D10 -0.00271 -0.00029 -0.00016 -0.00247 -0.00262 -0.00534 D11 -0.00470 0.00022 0.00618 0.00117 0.00734 0.00264 D12 -3.12575 -0.00048 -0.00385 -0.00396 -0.00781 -3.13356 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.268083 0.001800 NO RMS Displacement 0.106099 0.001200 NO Predicted change in Energy=-6.899143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360673 2.579664 0.265424 2 1 0 -2.935294 3.488611 0.165005 3 1 0 -2.932066 1.755612 0.669360 4 6 0 -1.072972 2.487898 -0.069070 5 1 0 -0.524617 3.346266 -0.467797 6 6 0 -0.267457 1.265760 0.072406 7 6 0 -0.691358 0.046210 -0.261281 8 1 0 0.737784 1.430720 0.470686 9 1 0 -0.083160 -0.840474 -0.159912 10 1 0 -1.674382 -0.153887 -0.664147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080027 0.000000 3 H 1.081072 1.804902 0.000000 4 C 1.333597 2.127078 2.130200 0.000000 5 H 2.120471 2.496410 3.101471 1.093834 0.000000 6 C 2.478942 3.473757 2.774247 1.470541 2.164822 7 C 3.079354 4.131234 2.967983 2.478793 3.310714 8 H 3.310988 4.221357 3.689555 2.165132 2.478653 9 H 4.131019 5.194344 3.942539 3.473620 4.221193 10 H 2.967726 3.942738 2.646922 2.773957 3.689389 6 7 8 9 10 6 C 0.000000 7 C 1.333545 0.000000 8 H 1.093777 2.120163 0.000000 9 H 2.127008 1.079994 2.495983 0.000000 10 H 2.130105 1.081053 3.101188 1.804893 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536433 -0.479580 -0.100321 2 1 0 2.594794 -0.459171 0.113951 3 1 0 1.207853 -1.410310 -0.541334 4 6 0 0.720132 0.545281 0.148260 5 1 0 1.090362 1.475658 0.588491 6 6 0 -0.720215 0.545309 -0.148204 7 6 0 -1.536367 -0.479580 0.100472 8 1 0 -1.090836 1.475273 -0.588835 9 1 0 -2.594513 -0.459703 -0.114751 10 1 0 -1.207562 -1.410326 0.541239 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4611856 5.6095848 4.6162307 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 70.6168601134 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000089 -0.003460 -0.000002 Ang= -0.40 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) = 0.464532588154E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000122000 -0.000050249 -0.000074443 2 1 -0.000012956 0.000050135 0.000010737 3 1 0.000008790 -0.000013480 0.000046457 4 6 -0.000104479 0.000086645 -0.000054464 5 1 -0.000012364 -0.000000238 0.000020586 6 6 0.000000411 -0.000131079 0.000068614 7 6 -0.000072227 0.000047086 0.000149079 8 1 0.000014468 0.000048552 -0.000022064 9 1 0.000064428 -0.000044254 -0.000056560 10 1 -0.000008072 0.000006882 -0.000087940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149079 RMS 0.000063741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119041 RMS 0.000042046 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.58D-05 DEPred=-6.90D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 8.8340D-01 1.1604D+00 Trust test= 1.10D+00 RLast= 3.87D-01 DXMaxT set to 8.83D-01 ITU= 1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.02675 0.02710 0.02935 0.03016 Eigenvalues --- 0.03106 0.04298 0.10754 0.14647 0.16002 Eigenvalues --- 0.16040 0.16063 0.16234 0.21836 0.22075 Eigenvalues --- 0.33268 0.33867 0.33875 0.33877 0.34039 Eigenvalues --- 0.34786 0.52678 0.71200 0.77562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.20970513D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86174 0.10786 -0.03047 0.06791 -0.00704 Iteration 1 RMS(Cart)= 0.01256538 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00009668 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04095 0.00005 0.00001 0.00012 0.00013 2.04109 R2 2.04293 0.00002 0.00005 0.00006 0.00011 2.04304 R3 2.52013 -0.00012 -0.00030 -0.00003 -0.00033 2.51980 R4 2.06705 -0.00001 -0.00023 0.00010 -0.00013 2.06692 R5 2.77892 0.00006 0.00039 0.00006 0.00045 2.77937 R6 2.52004 0.00000 -0.00004 -0.00017 -0.00021 2.51982 R7 2.06694 0.00001 -0.00023 0.00015 -0.00007 2.06687 R8 2.04089 0.00007 0.00002 0.00014 0.00017 2.04106 R9 2.04289 0.00004 0.00008 0.00006 0.00013 2.04303 A1 1.97691 0.00001 -0.00008 0.00015 0.00007 1.97699 A2 2.15115 0.00000 0.00025 -0.00009 0.00016 2.15131 A3 2.15510 -0.00001 -0.00018 -0.00005 -0.00023 2.15487 A4 2.11940 0.00000 0.00098 -0.00015 0.00083 2.12022 A5 2.16757 -0.00003 -0.00090 0.00009 -0.00081 2.16676 A6 1.99615 0.00003 -0.00009 0.00007 -0.00002 1.99613 A7 2.16741 0.00000 -0.00090 0.00019 -0.00072 2.16669 A8 1.99667 -0.00005 0.00005 -0.00037 -0.00032 1.99636 A9 2.11903 0.00004 0.00084 0.00018 0.00102 2.12006 A10 2.15116 0.00000 0.00026 -0.00011 0.00015 2.15131 A11 2.15504 0.00000 -0.00017 -0.00004 -0.00020 2.15484 A12 1.97697 0.00000 -0.00010 0.00015 0.00004 1.97701 D1 0.00186 -0.00001 0.00011 -0.00010 0.00000 0.00186 D2 3.12963 -0.00003 -0.00079 0.00025 -0.00054 3.12909 D3 -3.13278 0.00005 0.00108 -0.00050 0.00057 -3.13221 D4 -0.00501 0.00002 0.00018 -0.00015 0.00003 -0.00498 D5 0.75786 0.00005 0.02367 -0.00008 0.02359 0.78145 D6 -2.39626 0.00001 0.02269 -0.00019 0.02250 -2.37376 D7 -2.39668 0.00003 0.02284 0.00024 0.02308 -2.37360 D8 0.73238 -0.00001 0.02186 0.00014 0.02200 0.75438 D9 3.13087 -0.00008 -0.00130 -0.00078 -0.00208 3.12879 D10 -0.00534 0.00005 0.00036 0.00022 0.00058 -0.00476 D11 0.00264 -0.00004 -0.00024 -0.00067 -0.00091 0.00173 D12 -3.13356 0.00009 0.00141 0.00034 0.00175 -3.13181 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.032893 0.001800 NO RMS Displacement 0.012574 0.001200 NO Predicted change in Energy=-1.123872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360131 2.582186 0.269996 2 1 0 -2.935073 3.490447 0.164577 3 1 0 -2.928816 1.762590 0.686767 4 6 0 -1.075076 2.486189 -0.072685 5 1 0 -0.528345 3.339562 -0.483980 6 6 0 -0.269956 1.264415 0.076441 7 6 0 -0.689071 0.045590 -0.265392 8 1 0 0.730273 1.430073 0.486761 9 1 0 -0.081208 -0.840993 -0.160267 10 1 0 -1.666793 -0.153677 -0.681543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080096 0.000000 3 H 1.081129 1.805051 0.000000 4 C 1.333421 2.127067 2.129957 0.000000 5 H 2.120740 2.497145 3.101573 1.093766 0.000000 6 C 2.478471 3.473591 2.773124 1.470778 2.164964 7 C 3.084381 4.134784 2.978448 2.478439 3.305128 8 H 3.305291 4.217073 3.679607 2.165098 2.484473 9 H 4.134825 5.197253 3.950315 3.473555 4.216843 10 H 2.978438 3.950202 2.671527 2.773037 3.679377 6 7 8 9 10 6 C 0.000000 7 C 1.333433 0.000000 8 H 1.093739 2.120629 0.000000 9 H 2.127064 1.080082 2.496976 0.000000 10 H 2.129949 1.081124 3.101472 1.805052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538800 -0.477487 -0.102588 2 1 0 2.595956 -0.457799 0.117960 3 1 0 1.214320 -1.403476 -0.556568 4 6 0 0.719304 0.542886 0.152904 5 1 0 1.084422 1.469124 0.605779 6 6 0 -0.719324 0.542886 -0.152939 7 6 0 -1.538752 -0.477560 0.102543 8 1 0 -1.084705 1.469081 -0.605622 9 1 0 -2.595950 -0.457830 -0.117730 10 1 0 -1.214211 -1.403451 0.556666 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5239740 5.5918453 4.6172795 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 70.6094554252 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000337 0.000013 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522776870E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.000002984 -0.000012395 -0.000021166 2 1 0.000000887 0.000014664 0.000004416 3 1 0.000005888 -0.000007472 0.000006569 4 6 -0.000007147 0.000013443 0.000007426 5 1 0.000000721 0.000004073 0.000002829 6 6 -0.000007686 -0.000047090 -0.000013246 7 6 -0.000002681 0.000024098 -0.000012163 8 1 0.000007687 0.000020588 0.000010822 9 1 0.000011728 -0.000012706 0.000007353 10 1 -0.000012380 0.000002797 0.000007160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047090 RMS 0.000013717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020837 RMS 0.000009122 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.81D-07 DEPred=-1.12D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 1.4857D+00 1.3722D-01 Trust test= 8.73D-01 RLast= 4.57D-02 DXMaxT set to 8.83D-01 ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.02675 0.02704 0.02931 0.03034 Eigenvalues --- 0.03159 0.04488 0.10778 0.14403 0.15923 Eigenvalues --- 0.16002 0.16036 0.16150 0.21679 0.22040 Eigenvalues --- 0.33148 0.33837 0.33867 0.33876 0.34036 Eigenvalues --- 0.34640 0.50774 0.71780 0.77328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.27540593D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92431 0.04991 0.00709 0.01610 0.00260 Iteration 1 RMS(Cart)= 0.00175357 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00001 0.00000 0.00004 0.00004 2.04112 R2 2.04304 0.00001 0.00000 0.00002 0.00001 2.04305 R3 2.51980 -0.00001 0.00001 -0.00001 0.00000 2.51980 R4 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R5 2.77937 0.00001 -0.00004 0.00003 -0.00001 2.77936 R6 2.51982 -0.00001 0.00003 -0.00002 0.00001 2.51983 R7 2.06687 0.00001 -0.00001 0.00005 0.00004 2.06691 R8 2.04106 0.00002 0.00000 0.00006 0.00006 2.04112 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 1.97699 0.00001 -0.00004 0.00007 0.00003 1.97702 A2 2.15131 0.00000 0.00000 -0.00003 -0.00003 2.15128 A3 2.15487 -0.00001 0.00004 -0.00004 -0.00001 2.15486 A4 2.12022 0.00000 -0.00008 -0.00002 -0.00010 2.12012 A5 2.16676 -0.00001 0.00008 -0.00001 0.00007 2.16682 A6 1.99613 0.00001 0.00000 0.00003 0.00003 1.99616 A7 2.16669 0.00000 0.00007 0.00003 0.00010 2.16679 A8 1.99636 -0.00002 0.00003 -0.00015 -0.00012 1.99624 A9 2.12006 0.00002 -0.00010 0.00012 0.00002 2.12007 A10 2.15131 0.00000 0.00000 -0.00003 -0.00003 2.15128 A11 2.15484 0.00000 0.00004 -0.00002 0.00001 2.15485 A12 1.97701 0.00001 -0.00004 0.00005 0.00002 1.97703 D1 0.00186 -0.00001 0.00001 -0.00017 -0.00016 0.00170 D2 3.12909 -0.00001 0.00004 -0.00025 -0.00021 3.12887 D3 -3.13221 0.00001 0.00002 0.00023 0.00025 -3.13196 D4 -0.00498 0.00000 0.00005 0.00015 0.00020 -0.00478 D5 0.78145 -0.00001 -0.00333 0.00004 -0.00329 0.77816 D6 -2.37376 0.00000 -0.00327 0.00012 -0.00316 -2.37692 D7 -2.37360 -0.00001 -0.00331 -0.00003 -0.00334 -2.37694 D8 0.75438 0.00000 -0.00325 0.00004 -0.00321 0.75117 D9 3.12879 0.00001 0.00012 0.00008 0.00020 3.12899 D10 -0.00476 -0.00001 0.00002 -0.00013 -0.00011 -0.00487 D11 0.00173 0.00000 0.00006 0.00000 0.00006 0.00180 D12 -3.13181 -0.00001 -0.00005 -0.00021 -0.00026 -3.13207 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004552 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-3.184388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360212 2.581795 0.269234 2 1 0 -2.935066 3.490237 0.164712 3 1 0 -2.929197 1.761575 0.684382 4 6 0 -1.074793 2.486426 -0.072255 5 1 0 -0.527798 3.340535 -0.481682 6 6 0 -0.269627 1.264567 0.075877 7 6 0 -0.689416 0.045647 -0.264808 8 1 0 0.731283 1.430300 0.484568 9 1 0 -0.081466 -0.840975 -0.160219 10 1 0 -1.667903 -0.153724 -0.679134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080116 0.000000 3 H 1.081135 1.805093 0.000000 4 C 1.333421 2.127066 2.129959 0.000000 5 H 2.120684 2.497034 3.101538 1.093772 0.000000 6 C 2.478512 3.473624 2.773195 1.470773 2.164986 7 C 3.083634 4.134323 2.976910 2.478506 3.305970 8 H 3.306001 4.217554 3.680867 2.165032 2.483530 9 H 4.134303 5.196923 3.949202 3.473619 4.217532 10 H 2.976870 3.949207 2.668035 2.773171 3.680852 6 7 8 9 10 6 C 0.000000 7 C 1.333437 0.000000 8 H 1.093762 2.120663 0.000000 9 H 2.127076 1.080112 2.496998 0.000000 10 H 2.129970 1.081135 3.101521 1.805096 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538424 -0.477823 -0.102227 2 1 0 2.595825 -0.457979 0.117225 3 1 0 1.213311 -1.404397 -0.554570 4 6 0 0.719446 0.543210 0.152286 5 1 0 1.085338 1.470065 0.603285 6 6 0 -0.719446 0.543225 -0.152287 7 6 0 -1.538424 -0.477825 0.102249 8 1 0 -1.085391 1.470038 -0.603303 9 1 0 -2.595805 -0.458028 -0.117286 10 1 0 -1.213276 -1.404421 0.554522 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5149826 5.5943946 4.6171664 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 70.6104323760 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\xlt15\Desktop\EXCERSIE 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000049 0.000009 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) = 0.464522459206E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009635 0.000001217 0.000011012 2 1 0.000000431 0.000002342 -0.000003965 3 1 0.000001287 -0.000004499 -0.000002872 4 6 0.000009191 0.000007366 -0.000003550 5 1 -0.000000053 0.000000162 -0.000001326 6 6 -0.000003324 -0.000022794 -0.000004216 7 6 -0.000003962 0.000006255 0.000006673 8 1 0.000002097 0.000006854 0.000001382 9 1 0.000004926 -0.000000578 -0.000001241 10 1 -0.000000959 0.000003675 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022794 RMS 0.000006233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009453 RMS 0.000003720 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.18D-08 DEPred=-3.18D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 6.52D-03 DXMaxT set to 8.83D-01 ITU= 0 1 1 -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.02677 0.02697 0.02926 0.03042 Eigenvalues --- 0.03650 0.04597 0.10844 0.14015 0.14742 Eigenvalues --- 0.16002 0.16033 0.16118 0.21536 0.21953 Eigenvalues --- 0.33003 0.33703 0.33864 0.33876 0.34014 Eigenvalues --- 0.34455 0.48744 0.72693 0.77430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00297213D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89608 0.11887 -0.01987 -0.00052 0.00544 Iteration 1 RMS(Cart)= 0.00020019 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00000 0.00001 0.00000 0.00001 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.51980 0.00001 0.00000 0.00002 0.00002 2.51982 R4 2.06693 0.00000 -0.00001 0.00001 0.00000 2.06693 R5 2.77936 0.00000 0.00000 0.00001 0.00001 2.77937 R6 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R7 2.06691 0.00000 -0.00001 0.00002 0.00001 2.06692 R8 2.04112 0.00000 0.00001 0.00001 0.00001 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97702 0.00000 -0.00002 0.00005 0.00003 1.97705 A2 2.15128 0.00000 0.00001 -0.00002 -0.00001 2.15127 A3 2.15486 0.00000 0.00001 -0.00003 -0.00002 2.15484 A4 2.12012 0.00000 -0.00001 0.00001 0.00000 2.12012 A5 2.16682 0.00000 0.00000 -0.00001 -0.00001 2.16682 A6 1.99616 0.00000 0.00000 0.00000 0.00001 1.99617 A7 2.16679 0.00000 0.00000 0.00001 0.00001 2.16681 A8 1.99624 -0.00001 0.00001 -0.00005 -0.00004 1.99619 A9 2.12007 0.00001 -0.00001 0.00004 0.00003 2.12011 A10 2.15128 0.00000 0.00001 -0.00002 -0.00001 2.15126 A11 2.15485 0.00000 0.00001 -0.00003 -0.00002 2.15484 A12 1.97703 0.00000 -0.00002 0.00005 0.00003 1.97706 D1 0.00170 0.00000 0.00003 0.00002 0.00005 0.00175 D2 3.12887 0.00000 0.00004 0.00004 0.00008 3.12895 D3 -3.13196 0.00000 -0.00002 -0.00007 -0.00009 -3.13204 D4 -0.00478 0.00000 -0.00001 -0.00005 -0.00006 -0.00484 D5 0.77816 0.00000 -0.00035 -0.00002 -0.00036 0.77779 D6 -2.37692 0.00000 -0.00036 -0.00001 -0.00037 -2.37729 D7 -2.37694 0.00000 -0.00033 0.00000 -0.00034 -2.37727 D8 0.75117 0.00000 -0.00035 0.00001 -0.00035 0.75083 D9 3.12899 0.00000 -0.00003 -0.00004 -0.00007 3.12892 D10 -0.00487 0.00000 0.00003 0.00000 0.00004 -0.00484 D11 0.00180 0.00000 -0.00001 -0.00005 -0.00006 0.00174 D12 -3.13207 0.00000 0.00005 -0.00001 0.00004 -3.13202 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.731271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2749 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2593 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4644 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.474 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1499 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3715 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1482 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.376 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4713 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2592 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.464 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0974 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2713 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4478 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2739 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5851 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.1874 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1884 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 43.0391 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.2779 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2792 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1029 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360212 2.581795 0.269234 2 1 0 -2.935066 3.490237 0.164712 3 1 0 -2.929197 1.761575 0.684382 4 6 0 -1.074793 2.486426 -0.072255 5 1 0 -0.527798 3.340535 -0.481682 6 6 0 -0.269627 1.264567 0.075877 7 6 0 -0.689416 0.045647 -0.264808 8 1 0 0.731283 1.430300 0.484568 9 1 0 -0.081466 -0.840975 -0.160219 10 1 0 -1.667903 -0.153724 -0.679134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080116 0.000000 3 H 1.081135 1.805093 0.000000 4 C 1.333421 2.127066 2.129959 0.000000 5 H 2.120684 2.497034 3.101538 1.093772 0.000000 6 C 2.478512 3.473624 2.773195 1.470773 2.164986 7 C 3.083634 4.134323 2.976910 2.478506 3.305970 8 H 3.306001 4.217554 3.680867 2.165032 2.483530 9 H 4.134303 5.196923 3.949202 3.473619 4.217532 10 H 2.976870 3.949207 2.668035 2.773171 3.680852 6 7 8 9 10 6 C 0.000000 7 C 1.333437 0.000000 8 H 1.093762 2.120663 0.000000 9 H 2.127076 1.080112 2.496998 0.000000 10 H 2.129970 1.081135 3.101521 1.805096 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538424 -0.477823 -0.102227 2 1 0 2.595825 -0.457979 0.117225 3 1 0 1.213311 -1.404397 -0.554570 4 6 0 0.719446 0.543210 0.152286 5 1 0 1.085338 1.470065 0.603285 6 6 0 -0.719446 0.543225 -0.152287 7 6 0 -1.538424 -0.477825 0.102249 8 1 0 -1.085391 1.470038 -0.603303 9 1 0 -2.595805 -0.458028 -0.117286 10 1 0 -1.213276 -1.404421 0.554522 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5149826 5.5943946 4.6171664 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36782 -0.47758 0.37312 0.22775 -0.04130 2 1PX -0.11686 0.02857 0.10604 0.12953 -0.34814 3 1PY 0.10338 -0.09706 -0.13104 -0.29622 -0.14093 4 1PZ 0.02203 -0.02764 -0.01884 -0.11766 -0.09466 5 2 H 1S 0.12216 -0.21093 0.22887 0.17465 -0.25328 6 3 H 1S 0.14536 -0.17416 0.22755 0.26517 0.14755 7 4 C 1S 0.50841 -0.32404 -0.28404 -0.30964 0.00226 8 1PX -0.05420 -0.22631 0.23244 -0.14595 -0.29116 9 1PY -0.08924 0.10313 -0.23130 -0.13393 -0.30508 10 1PZ -0.03971 0.01370 -0.01213 -0.12956 -0.11792 11 5 H 1S 0.18136 -0.13799 -0.19872 -0.27754 -0.26570 12 6 C 1S 0.50839 0.32406 -0.28403 0.30965 0.00228 13 1PX 0.05421 -0.22630 -0.23245 -0.14598 0.29115 14 1PY -0.08923 -0.10312 -0.23130 0.13395 -0.30508 15 1PZ 0.03971 0.01370 0.01213 -0.12957 0.11792 16 7 C 1S 0.36780 0.47758 0.37313 -0.22775 -0.04131 17 1PX 0.11686 0.02857 -0.10603 0.12951 0.34815 18 1PY 0.10337 0.09706 -0.13104 0.29623 -0.14090 19 1PZ -0.02204 -0.02766 0.01882 -0.11765 0.09465 20 8 H 1S 0.18136 0.13801 -0.19871 0.27756 -0.26569 21 9 H 1S 0.12215 0.21094 0.22888 -0.17464 -0.25329 22 10 H 1S 0.14535 0.17416 0.22756 -0.26518 0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01894 -0.01252 -0.01538 -0.00805 0.04586 2 1PX -0.15651 0.44841 -0.19216 0.31087 -0.14287 3 1PY 0.40269 -0.07139 -0.38440 0.11578 -0.06714 4 1PZ 0.16568 0.15126 -0.08613 0.12735 0.42742 5 2 H 1S -0.09527 0.32546 -0.17138 0.27261 -0.01833 6 3 H 1S -0.27098 -0.09252 0.31052 -0.21708 -0.04654 7 4 C 1S 0.00865 -0.05359 0.08177 0.05076 -0.02543 8 1PX 0.31056 -0.04400 -0.06036 -0.40068 -0.08558 9 1PY -0.30633 0.24129 0.20668 -0.14846 -0.32683 10 1PZ -0.00019 0.24783 0.25007 -0.11122 0.38971 11 5 H 1S -0.11290 0.17837 0.25736 -0.23392 -0.14546 12 6 C 1S 0.00864 0.05359 -0.08177 0.05077 0.02545 13 1PX -0.31055 -0.04410 -0.06034 0.40070 -0.08549 14 1PY -0.30623 -0.24138 -0.20669 -0.14848 0.32682 15 1PZ 0.00013 0.24784 0.25008 0.11112 0.38970 16 7 C 1S -0.01895 0.01253 0.01539 -0.00805 -0.04584 17 1PX 0.15637 0.44844 -0.19220 -0.31084 -0.14294 18 1PY 0.40266 0.07152 0.38443 0.11573 0.06711 19 1PZ -0.16570 0.15122 -0.08614 -0.12743 0.42737 20 8 H 1S -0.11282 -0.17841 -0.25738 -0.23391 0.14543 21 9 H 1S -0.09518 -0.32548 0.17140 0.27259 0.01838 22 10 H 1S -0.27100 0.09243 -0.31056 -0.21707 0.04651 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.02269 -0.02397 -0.03305 0.00371 -0.08191 2 1PX 0.07056 -0.07671 0.10637 0.13603 0.01764 3 1PY 0.23484 -0.23127 0.13215 0.00095 -0.29744 4 1PZ -0.49368 0.48051 -0.40994 0.03069 -0.09044 5 2 H 1S -0.01037 0.00733 0.01034 -0.21664 0.08777 6 3 H 1S -0.00858 -0.00158 -0.00258 0.09533 -0.25140 7 4 C 1S -0.00548 0.00902 0.00689 -0.27190 -0.03605 8 1PX 0.07225 0.08609 -0.09148 0.57612 0.04528 9 1PY 0.11066 0.16875 -0.21622 0.02105 -0.35058 10 1PZ -0.41744 -0.41342 0.49316 0.12140 -0.20128 11 5 H 1S -0.06058 0.04698 0.06010 -0.05920 0.39831 12 6 C 1S -0.00548 -0.00902 0.00688 0.27192 -0.03597 13 1PX -0.07225 0.08609 0.09146 0.57612 -0.04522 14 1PY 0.11070 -0.16876 -0.21622 -0.02101 -0.35059 15 1PZ 0.41747 -0.41344 -0.49314 0.12136 0.20130 16 7 C 1S 0.02271 0.02400 -0.03302 -0.00370 -0.08195 17 1PX -0.07059 -0.07673 -0.10638 0.13602 -0.01763 18 1PY 0.23483 0.23126 0.13212 -0.00092 -0.29746 19 1PZ 0.49371 0.48053 0.40992 0.03070 0.09044 20 8 H 1S -0.06056 -0.04698 0.06011 0.05914 0.39828 21 9 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08782 22 10 H 1S -0.00858 0.00157 -0.00259 -0.09531 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07949 0.19043 -0.09234 -0.17798 0.40703 2 1PX -0.07985 -0.22661 0.44257 -0.37081 0.11872 3 1PY -0.18251 0.36085 -0.12681 -0.07884 0.09184 4 1PZ -0.10784 0.11596 0.04468 -0.10403 0.05636 5 2 H 1S 0.04518 0.02357 -0.34985 0.46025 -0.39206 6 3 H 1S -0.30251 0.13354 0.13408 -0.08327 -0.15131 7 4 C 1S -0.24519 -0.39080 0.26642 -0.04245 -0.23199 8 1PX 0.04803 -0.15173 0.17602 0.22273 -0.20472 9 1PY -0.29873 0.22516 -0.14669 0.12029 0.03934 10 1PZ -0.07867 0.03271 -0.04459 0.08827 -0.00851 11 5 H 1S 0.43703 0.15052 -0.10867 -0.14977 0.18331 12 6 C 1S 0.24508 0.39095 0.26629 0.04319 -0.23186 13 1PX 0.04810 -0.15183 -0.17595 0.22209 0.20536 14 1PY 0.29879 -0.22521 -0.14649 -0.12037 0.03899 15 1PZ -0.07871 0.03272 0.04456 0.08823 0.00877 16 7 C 1S -0.07942 -0.19049 -0.09230 0.17685 0.40758 17 1PX -0.07972 -0.22682 -0.44248 -0.37045 -0.11980 18 1PY 0.18259 -0.36090 -0.12657 0.07845 0.09200 19 1PZ -0.10782 0.11593 -0.04479 -0.10384 -0.05667 20 8 H 1S -0.43699 -0.15061 -0.10874 0.14915 0.18375 21 9 H 1S -0.04509 -0.02374 -0.34983 -0.45911 -0.39343 22 10 H 1S 0.30247 -0.13343 0.13428 0.08358 -0.15115 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20161 0.37804 2 1PX 0.07826 -0.06672 3 1PY 0.30191 -0.14904 4 1PZ 0.14615 -0.06873 5 2 H 1S 0.02468 -0.16876 6 3 H 1S 0.42498 -0.40844 7 4 C 1S -0.17915 0.01336 8 1PX -0.11229 -0.02097 9 1PY -0.15710 0.28335 10 1PZ -0.10937 0.08054 11 5 H 1S 0.27954 -0.20738 12 6 C 1S -0.17913 -0.01343 13 1PX 0.11238 -0.02091 14 1PY -0.15711 -0.28334 15 1PZ 0.10939 0.08054 16 7 C 1S -0.20152 -0.37800 17 1PX -0.07838 -0.06672 18 1PY 0.30193 0.14910 19 1PZ -0.14616 -0.06872 20 8 H 1S 0.27958 0.20742 21 9 H 1S 0.02453 0.16874 22 10 H 1S 0.42497 0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05133 0.04587 1.06593 4 1PZ -0.00989 0.02897 0.02953 1.04956 5 2 H 1S 0.55679 0.79037 0.04341 0.17569 0.85116 6 3 H 1S 0.55356 -0.27008 -0.68628 -0.34075 -0.00047 7 4 C 1S 0.32542 -0.32351 0.38962 0.09262 -0.01424 8 1PX 0.30039 -0.11400 0.39579 -0.05572 0.00119 9 1PY -0.39592 0.40497 -0.19108 -0.40222 0.00992 10 1PZ -0.09593 -0.05718 -0.39964 0.79958 0.00282 11 5 H 1S -0.00798 0.00465 -0.02166 -0.01318 -0.02233 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 0.05262 13 1PX -0.01081 0.02878 -0.00663 -0.00264 0.07809 14 1PY 0.00785 0.00177 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 0.02116 -0.01217 -0.01012 0.01770 16 7 C 1S -0.01060 0.01277 0.01820 -0.03164 0.00386 17 1PX -0.01277 0.00769 -0.00472 0.00010 0.00206 18 1PY 0.01819 0.00471 0.04771 -0.09508 -0.00700 19 1PZ 0.03163 0.00009 0.09509 -0.13931 -0.01000 20 8 H 1S 0.03270 -0.04104 0.00359 0.07035 -0.01135 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01001 0.00861 22 10 H 1S 0.00229 -0.00957 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10585 8 1PX -0.01144 0.01169 0.97876 9 1PY 0.01451 0.05837 0.02666 1.03797 10 1PZ 0.00338 0.02512 0.00894 0.03116 0.99013 11 5 H 1S 0.08890 0.56274 0.27285 0.68031 0.32762 12 6 C 1S -0.01915 0.26148 -0.46085 -0.02298 -0.10661 13 1PX -0.02848 0.46084 -0.63708 -0.02241 -0.18307 14 1PY 0.00013 -0.02298 0.02240 0.09257 0.01956 15 1PZ -0.00392 0.10660 -0.18307 -0.01956 0.18109 16 7 C 1S 0.00229 -0.00453 0.01081 0.00785 0.00458 17 1PX 0.00957 -0.01839 0.02878 -0.00177 0.02116 18 1PY -0.00111 0.00050 0.00663 -0.01071 0.01217 19 1PZ -0.00728 -0.01514 -0.00265 -0.03009 -0.01012 20 8 H 1S 0.00638 -0.02064 0.02969 0.01341 -0.01622 21 9 H 1S -0.00279 0.05261 -0.07809 -0.00600 -0.01770 22 10 H 1S 0.01502 -0.01915 0.02847 0.00013 0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01342 0.05837 -0.02666 1.03798 15 1PZ 0.01623 -0.02513 0.00894 -0.03115 0.99013 16 7 C 1S 0.03270 0.32541 -0.30040 -0.39591 0.09597 17 1PX 0.04104 0.32350 -0.11399 -0.40498 -0.05720 18 1PY 0.00359 0.38961 -0.39579 -0.19109 0.39963 19 1PZ -0.07035 -0.09262 -0.05572 0.40224 0.79957 20 8 H 1S -0.00239 0.56275 -0.27287 0.68030 -0.32763 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00991 -0.00283 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00339 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09644 18 1PY -0.05133 -0.04587 1.06593 19 1PZ 0.00990 0.02897 -0.02953 1.04956 20 8 H 1S -0.00798 -0.00465 -0.02166 0.01317 0.85877 21 9 H 1S 0.55679 -0.79036 0.04339 -0.17572 -0.02232 22 10 H 1S 0.55356 0.27010 -0.68628 0.34073 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09644 18 1PY 0.00000 0.00000 1.06593 19 1PZ 0.00000 0.00000 0.00000 1.04956 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04956 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 C 1S 1.11920 17 1PX 1.09644 18 1PY 1.06593 19 1PZ 1.04956 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331131 0.000000 0.000000 0.000000 8 H 0.000000 0.858772 0.000000 0.000000 9 H 0.000000 0.000000 0.851164 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.148838 3 H 0.153779 4 C -0.112709 5 H 0.141228 6 C -0.112715 7 C -0.331131 8 H 0.141228 9 H 0.148836 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028515 4 C 0.028519 6 C 0.028513 7 C -0.028517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= -0.0002 Tot= 0.1427 N-N= 7.061043237596D+01 E-N=-1.143412879329D+02 KE=-1.311231317030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942012 -0.919941 3 O -0.802819 -0.789240 4 O -0.683126 -0.673582 5 O -0.614223 -0.577708 6 O -0.544817 -0.475381 7 O -0.536717 -0.498302 8 O -0.471848 -0.460862 9 O -0.434986 -0.423351 10 O -0.413323 -0.383744 11 O -0.359002 -0.340430 12 V 0.019439 -0.241450 13 V 0.063592 -0.213473 14 V 0.159983 -0.164500 15 V 0.195745 -0.190145 16 V 0.210838 -0.215664 17 V 0.214465 -0.145245 18 V 0.217530 -0.160811 19 V 0.232870 -0.178389 20 V 0.233340 -0.205534 21 V 0.235899 -0.192315 22 V 0.242624 -0.195017 Total kinetic energy from orbitals=-1.311231317030D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C4H6|XLT15|06-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-2.3602115219,2.5817945271,0. 2692339992|H,-2.9350664291,3.4902366718,0.1647124295|H,-2.9291974539,1 .7615752539,0.6843817997|C,-1.0747927291,2.4864256852,-0.0722547324|H, -0.52779752,3.340534557,-0.4816821658|C,-0.2696268153,1.2645670432,0.0 758771734|C,-0.6894160472,0.0456473517,-0.2648084683|H,0.7312827397,1. 4302997116,0.4845678272|H,-0.0814658475,-0.8409749833,-0.1602187865|H, -1.6679034655,-0.1537244483,-0.679134386||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0464522|RMSD=6.486e-009|RMSF=6.233e-006|Dipole=0.0468863,0 .0309004,0.0000375|PG=C01 [X(C4H6)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:21:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3602115219,2.5817945271,0.2692339992 H,0,-2.9350664291,3.4902366718,0.1647124295 H,0,-2.9291974539,1.7615752539,0.6843817997 C,0,-1.0747927291,2.4864256852,-0.0722547324 H,0,-0.52779752,3.340534557,-0.4816821658 C,0,-0.2696268153,1.2645670432,0.0758771734 C,0,-0.6894160472,0.0456473517,-0.2648084683 H,0,0.7312827397,1.4302997116,0.4845678272 H,0,-0.0814658475,-0.8409749833,-0.1602187865 H,0,-1.6679034655,-0.1537244483,-0.679134386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2749 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2593 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4644 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.474 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1499 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3715 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1482 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.376 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4713 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2592 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.464 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2755 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0974 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.2713 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.4478 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.2739 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 44.5851 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -136.1874 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -136.1884 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 43.0391 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) 179.2779 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) -0.2792 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.1029 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360212 2.581795 0.269234 2 1 0 -2.935066 3.490237 0.164712 3 1 0 -2.929197 1.761575 0.684382 4 6 0 -1.074793 2.486426 -0.072255 5 1 0 -0.527798 3.340535 -0.481682 6 6 0 -0.269627 1.264567 0.075877 7 6 0 -0.689416 0.045647 -0.264808 8 1 0 0.731283 1.430300 0.484568 9 1 0 -0.081466 -0.840975 -0.160219 10 1 0 -1.667903 -0.153724 -0.679134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080116 0.000000 3 H 1.081135 1.805093 0.000000 4 C 1.333421 2.127066 2.129959 0.000000 5 H 2.120684 2.497034 3.101538 1.093772 0.000000 6 C 2.478512 3.473624 2.773195 1.470773 2.164986 7 C 3.083634 4.134323 2.976910 2.478506 3.305970 8 H 3.306001 4.217554 3.680867 2.165032 2.483530 9 H 4.134303 5.196923 3.949202 3.473619 4.217532 10 H 2.976870 3.949207 2.668035 2.773171 3.680852 6 7 8 9 10 6 C 0.000000 7 C 1.333437 0.000000 8 H 1.093762 2.120663 0.000000 9 H 2.127076 1.080112 2.496998 0.000000 10 H 2.129970 1.081135 3.101521 1.805096 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538424 -0.477823 -0.102227 2 1 0 2.595825 -0.457979 0.117225 3 1 0 1.213311 -1.404397 -0.554570 4 6 0 0.719446 0.543210 0.152286 5 1 0 1.085338 1.470065 0.603285 6 6 0 -0.719446 0.543225 -0.152287 7 6 0 -1.538424 -0.477825 0.102249 8 1 0 -1.085391 1.470038 -0.603303 9 1 0 -2.595805 -0.458028 -0.117286 10 1 0 -1.213276 -1.404421 0.554522 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5149826 5.5943946 4.6171664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907199576177 -0.902954808230 -0.193181353054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.905397896394 -0.865455536039 0.221523701796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.292825168606 -2.653926035614 -1.047986228457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359555387479 1.026518589698 0.287779494024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.050991067525 2.778020352947 1.140043346320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359555635004 1.026545684275 -0.287780242232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.907199677569 -0.902957873502 0.193222228900 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 -2.051092148620 2.777969501745 -1.140077964069 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 -4.905359772014 -0.865546725770 -0.221638595796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.292760118397 -2.653971110711 1.047894974385 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 70.6104323760 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\xlt15\Desktop\EXCERSIE 1\butadiene.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) = 0.464522459205E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-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 -- -1.03431 -0.94201 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36782 -0.47758 0.37312 0.22775 -0.04130 2 1PX -0.11686 0.02857 0.10604 0.12953 -0.34814 3 1PY 0.10338 -0.09706 -0.13104 -0.29622 -0.14093 4 1PZ 0.02203 -0.02764 -0.01884 -0.11766 -0.09466 5 2 H 1S 0.12216 -0.21093 0.22887 0.17465 -0.25328 6 3 H 1S 0.14536 -0.17416 0.22755 0.26517 0.14755 7 4 C 1S 0.50841 -0.32404 -0.28404 -0.30964 0.00226 8 1PX -0.05420 -0.22631 0.23244 -0.14595 -0.29116 9 1PY -0.08924 0.10313 -0.23130 -0.13393 -0.30508 10 1PZ -0.03971 0.01370 -0.01213 -0.12956 -0.11792 11 5 H 1S 0.18136 -0.13799 -0.19872 -0.27754 -0.26570 12 6 C 1S 0.50839 0.32406 -0.28403 0.30965 0.00228 13 1PX 0.05421 -0.22630 -0.23245 -0.14598 0.29115 14 1PY -0.08923 -0.10312 -0.23130 0.13395 -0.30508 15 1PZ 0.03971 0.01370 0.01213 -0.12957 0.11792 16 7 C 1S 0.36780 0.47758 0.37313 -0.22775 -0.04131 17 1PX 0.11686 0.02857 -0.10603 0.12951 0.34815 18 1PY 0.10337 0.09706 -0.13104 0.29623 -0.14090 19 1PZ -0.02204 -0.02766 0.01882 -0.11765 0.09465 20 8 H 1S 0.18136 0.13801 -0.19871 0.27756 -0.26569 21 9 H 1S 0.12215 0.21094 0.22888 -0.17464 -0.25329 22 10 H 1S 0.14535 0.17416 0.22756 -0.26518 0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01894 -0.01252 -0.01538 -0.00805 0.04586 2 1PX -0.15651 0.44841 -0.19216 0.31087 -0.14287 3 1PY 0.40269 -0.07139 -0.38440 0.11578 -0.06714 4 1PZ 0.16568 0.15126 -0.08613 0.12735 0.42742 5 2 H 1S -0.09527 0.32546 -0.17138 0.27261 -0.01833 6 3 H 1S -0.27098 -0.09252 0.31052 -0.21708 -0.04654 7 4 C 1S 0.00865 -0.05359 0.08177 0.05076 -0.02543 8 1PX 0.31056 -0.04400 -0.06036 -0.40068 -0.08558 9 1PY -0.30633 0.24129 0.20668 -0.14846 -0.32683 10 1PZ -0.00019 0.24783 0.25007 -0.11122 0.38971 11 5 H 1S -0.11290 0.17837 0.25736 -0.23392 -0.14546 12 6 C 1S 0.00864 0.05359 -0.08177 0.05077 0.02545 13 1PX -0.31055 -0.04410 -0.06034 0.40070 -0.08549 14 1PY -0.30623 -0.24138 -0.20669 -0.14848 0.32682 15 1PZ 0.00013 0.24784 0.25008 0.11112 0.38970 16 7 C 1S -0.01895 0.01253 0.01539 -0.00805 -0.04584 17 1PX 0.15637 0.44844 -0.19220 -0.31084 -0.14294 18 1PY 0.40266 0.07152 0.38443 0.11573 0.06711 19 1PZ -0.16570 0.15122 -0.08614 -0.12743 0.42737 20 8 H 1S -0.11282 -0.17841 -0.25738 -0.23391 0.14543 21 9 H 1S -0.09518 -0.32548 0.17140 0.27259 0.01838 22 10 H 1S -0.27100 0.09243 -0.31056 -0.21707 0.04651 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.02269 -0.02397 -0.03305 0.00371 -0.08191 2 1PX 0.07056 -0.07671 0.10637 0.13603 0.01764 3 1PY 0.23484 -0.23127 0.13215 0.00095 -0.29744 4 1PZ -0.49368 0.48051 -0.40994 0.03069 -0.09044 5 2 H 1S -0.01037 0.00733 0.01034 -0.21664 0.08777 6 3 H 1S -0.00858 -0.00158 -0.00258 0.09533 -0.25140 7 4 C 1S -0.00548 0.00902 0.00689 -0.27190 -0.03605 8 1PX 0.07225 0.08609 -0.09148 0.57612 0.04528 9 1PY 0.11066 0.16875 -0.21622 0.02105 -0.35058 10 1PZ -0.41744 -0.41342 0.49316 0.12140 -0.20128 11 5 H 1S -0.06058 0.04698 0.06010 -0.05920 0.39831 12 6 C 1S -0.00548 -0.00902 0.00688 0.27192 -0.03597 13 1PX -0.07225 0.08609 0.09146 0.57612 -0.04522 14 1PY 0.11070 -0.16876 -0.21622 -0.02101 -0.35059 15 1PZ 0.41747 -0.41344 -0.49314 0.12136 0.20130 16 7 C 1S 0.02271 0.02400 -0.03302 -0.00370 -0.08195 17 1PX -0.07059 -0.07673 -0.10638 0.13602 -0.01763 18 1PY 0.23483 0.23126 0.13212 -0.00092 -0.29746 19 1PZ 0.49371 0.48053 0.40992 0.03070 0.09044 20 8 H 1S -0.06056 -0.04698 0.06011 0.05914 0.39828 21 9 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08782 22 10 H 1S -0.00858 0.00157 -0.00259 -0.09531 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07949 0.19043 -0.09234 -0.17798 0.40702 2 1PX -0.07985 -0.22661 0.44257 -0.37081 0.11872 3 1PY -0.18251 0.36085 -0.12681 -0.07884 0.09184 4 1PZ -0.10784 0.11596 0.04468 -0.10403 0.05636 5 2 H 1S 0.04518 0.02357 -0.34985 0.46025 -0.39206 6 3 H 1S -0.30251 0.13354 0.13408 -0.08327 -0.15131 7 4 C 1S -0.24519 -0.39080 0.26642 -0.04245 -0.23199 8 1PX 0.04803 -0.15173 0.17602 0.22274 -0.20471 9 1PY -0.29873 0.22516 -0.14669 0.12029 0.03934 10 1PZ -0.07867 0.03271 -0.04459 0.08827 -0.00851 11 5 H 1S 0.43703 0.15052 -0.10867 -0.14977 0.18331 12 6 C 1S 0.24508 0.39095 0.26629 0.04319 -0.23186 13 1PX 0.04810 -0.15183 -0.17595 0.22209 0.20536 14 1PY 0.29879 -0.22521 -0.14649 -0.12037 0.03899 15 1PZ -0.07871 0.03272 0.04456 0.08823 0.00877 16 7 C 1S -0.07942 -0.19049 -0.09230 0.17685 0.40758 17 1PX -0.07972 -0.22682 -0.44248 -0.37044 -0.11980 18 1PY 0.18259 -0.36090 -0.12657 0.07845 0.09200 19 1PZ -0.10782 0.11593 -0.04479 -0.10384 -0.05667 20 8 H 1S -0.43700 -0.15061 -0.10874 0.14915 0.18375 21 9 H 1S -0.04509 -0.02374 -0.34983 -0.45911 -0.39343 22 10 H 1S 0.30247 -0.13343 0.13428 0.08358 -0.15115 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20161 0.37804 2 1PX 0.07826 -0.06672 3 1PY 0.30191 -0.14904 4 1PZ 0.14615 -0.06873 5 2 H 1S 0.02468 -0.16876 6 3 H 1S 0.42498 -0.40844 7 4 C 1S -0.17915 0.01336 8 1PX -0.11229 -0.02097 9 1PY -0.15710 0.28335 10 1PZ -0.10937 0.08054 11 5 H 1S 0.27954 -0.20737 12 6 C 1S -0.17913 -0.01343 13 1PX 0.11238 -0.02091 14 1PY -0.15711 -0.28334 15 1PZ 0.10939 0.08054 16 7 C 1S -0.20152 -0.37800 17 1PX -0.07838 -0.06672 18 1PY 0.30193 0.14910 19 1PZ -0.14616 -0.06872 20 8 H 1S 0.27958 0.20742 21 9 H 1S 0.02453 0.16874 22 10 H 1S 0.42497 0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05133 0.04587 1.06593 4 1PZ -0.00989 0.02897 0.02953 1.04956 5 2 H 1S 0.55679 0.79037 0.04341 0.17569 0.85116 6 3 H 1S 0.55356 -0.27008 -0.68628 -0.34075 -0.00047 7 4 C 1S 0.32542 -0.32351 0.38962 0.09262 -0.01424 8 1PX 0.30039 -0.11400 0.39579 -0.05572 0.00119 9 1PY -0.39592 0.40497 -0.19108 -0.40222 0.00992 10 1PZ -0.09593 -0.05718 -0.39964 0.79958 0.00282 11 5 H 1S -0.00798 0.00465 -0.02166 -0.01318 -0.02233 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 0.05262 13 1PX -0.01081 0.02878 -0.00663 -0.00264 0.07809 14 1PY 0.00785 0.00177 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 0.02116 -0.01217 -0.01012 0.01770 16 7 C 1S -0.01060 0.01277 0.01820 -0.03164 0.00386 17 1PX -0.01277 0.00769 -0.00472 0.00010 0.00206 18 1PY 0.01819 0.00471 0.04771 -0.09508 -0.00700 19 1PZ 0.03163 0.00009 0.09509 -0.13931 -0.01000 20 8 H 1S 0.03270 -0.04104 0.00359 0.07035 -0.01135 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01001 0.00861 22 10 H 1S 0.00229 -0.00957 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10585 8 1PX -0.01144 0.01169 0.97876 9 1PY 0.01451 0.05837 0.02666 1.03797 10 1PZ 0.00338 0.02512 0.00894 0.03116 0.99013 11 5 H 1S 0.08890 0.56274 0.27285 0.68031 0.32762 12 6 C 1S -0.01915 0.26148 -0.46085 -0.02298 -0.10661 13 1PX -0.02848 0.46084 -0.63708 -0.02241 -0.18307 14 1PY 0.00013 -0.02298 0.02240 0.09257 0.01956 15 1PZ -0.00392 0.10660 -0.18307 -0.01956 0.18109 16 7 C 1S 0.00229 -0.00453 0.01081 0.00785 0.00458 17 1PX 0.00957 -0.01839 0.02878 -0.00177 0.02116 18 1PY -0.00111 0.00050 0.00663 -0.01071 0.01217 19 1PZ -0.00728 -0.01514 -0.00265 -0.03009 -0.01012 20 8 H 1S 0.00638 -0.02064 0.02969 0.01341 -0.01622 21 9 H 1S -0.00279 0.05261 -0.07809 -0.00600 -0.01770 22 10 H 1S 0.01502 -0.01915 0.02847 0.00013 0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01342 0.05837 -0.02666 1.03798 15 1PZ 0.01623 -0.02513 0.00894 -0.03115 0.99013 16 7 C 1S 0.03270 0.32541 -0.30040 -0.39591 0.09597 17 1PX 0.04104 0.32350 -0.11399 -0.40498 -0.05720 18 1PY 0.00359 0.38961 -0.39579 -0.19109 0.39963 19 1PZ -0.07035 -0.09262 -0.05572 0.40224 0.79957 20 8 H 1S -0.00239 0.56275 -0.27287 0.68030 -0.32763 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00991 -0.00283 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00339 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09644 18 1PY -0.05133 -0.04587 1.06593 19 1PZ 0.00990 0.02897 -0.02953 1.04956 20 8 H 1S -0.00798 -0.00465 -0.02166 0.01317 0.85877 21 9 H 1S 0.55679 -0.79036 0.04339 -0.17572 -0.02232 22 10 H 1S 0.55356 0.27010 -0.68628 0.34073 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09644 18 1PY 0.00000 0.00000 1.06593 19 1PZ 0.00000 0.00000 0.00000 1.04956 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04956 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 C 1S 1.11920 17 1PX 1.09644 18 1PY 1.06593 19 1PZ 1.04956 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331131 0.000000 0.000000 0.000000 8 H 0.000000 0.858772 0.000000 0.000000 9 H 0.000000 0.000000 0.851164 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.148838 3 H 0.153779 4 C -0.112709 5 H 0.141228 6 C -0.112715 7 C -0.331131 8 H 0.141228 9 H 0.148836 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028515 4 C 0.028519 6 C 0.028513 7 C -0.028517 APT charges: 1 1 C -0.427450 2 H 0.195532 3 H 0.168154 4 C -0.085367 5 H 0.149126 6 C -0.085377 7 C -0.427448 8 H 0.149129 9 H 0.195530 10 H 0.168153 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063765 4 C 0.063759 6 C 0.063752 7 C -0.063764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= -0.0002 Tot= 0.1427 N-N= 7.061043237596D+01 E-N=-1.143412879317D+02 KE=-1.311231317027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942012 -0.919941 3 O -0.802819 -0.789240 4 O -0.683126 -0.673582 5 O -0.614223 -0.577708 6 O -0.544817 -0.475381 7 O -0.536717 -0.498302 8 O -0.471848 -0.460862 9 O -0.434986 -0.423351 10 O -0.413323 -0.383744 11 O -0.359002 -0.340430 12 V 0.019439 -0.241450 13 V 0.063592 -0.213473 14 V 0.159983 -0.164500 15 V 0.195745 -0.190145 16 V 0.210838 -0.215664 17 V 0.214465 -0.145245 18 V 0.217530 -0.160811 19 V 0.232870 -0.178389 20 V 0.233340 -0.205534 21 V 0.235899 -0.192315 22 V 0.242624 -0.195017 Total kinetic energy from orbitals=-1.311231317027D+01 Exact polarizability: 50.206 0.000 36.603 -3.204 0.000 11.227 Approx polarizability: 30.369 0.000 29.168 -1.595 0.000 7.188 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 --- -2.9749 -1.0003 -0.1710 0.3732 0.5897 2.4531 Low frequencies --- 77.8329 281.9492 431.3110 Diagonal vibrational polarizability: 1.8278320 2.9983928 5.6199536 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 -- 77.8329 281.9492 431.3110 Red. masses -- 1.6802 2.2351 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7316 7.4258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 3 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 8 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6860 675.1869 915.3917 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8405 0.5699 5.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 2 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 3 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 4 6 0.09 0.14 -0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 5 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 6 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 7 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 8 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 9 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 10 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3293 972.9603 1038.6769 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9844 4.7910 38.7257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 2 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 3 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 8 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 9 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1621 1046.8581 1136.8721 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1011 134.8253 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 2 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 3 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 4 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 5 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 7 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 8 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 9 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 10 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3608 1285.9639 1328.6347 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3135 0.2109 10.9230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 2 1 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 3 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 7 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 8 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5156 1778.4137 1789.4667 Red. masses -- 1.2726 8.4042 9.0935 Frc consts -- 1.3676 15.6608 17.1565 IR Inten -- 24.4796 2.3355 0.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 3 1 -0.42 0.12 -0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 4 6 0.08 0.00 0.02 0.27 -0.33 -0.07 -0.38 0.29 0.05 5 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.28 0.07 8 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 9 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.10 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5689 2723.6057 2746.5623 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3619 0.0507 73.6287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 2 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 3 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 4 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 5 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 0.19 0.50 0.24 6 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 7 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 8 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 9 1 0.39 0.02 0.07 0.42 0.02 0.08 0.29 0.01 0.05 10 1 0.11 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6273 2784.5816 2790.6167 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8197 4.8381 IR Inten -- 128.3577 140.9456 74.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 1 -0.24 0.01 -0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 3 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 4 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.52 -0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 8 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 9 1 0.24 0.01 0.05 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88300 322.59812 390.87637 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03256 0.26849 0.22159 Rotational constants (GHZ): 21.51498 5.59439 4.61717 Zero-point vibrational energy 206183.2 (Joules/Mol) 49.27896 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.66 620.56 865.69 971.44 (Kelvin) 1317.04 1345.73 1399.87 1494.42 1503.75 1506.19 1635.70 1811.94 1850.21 1911.61 1943.09 2558.74 2574.64 3915.73 3918.66 3951.69 3960.41 4006.39 4015.07 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250096D-23 -23.601894 -54.345368 Total V=0 0.330972D+13 12.519792 28.827886 Vib (Bot) 0.434971D-35 -35.361540 -81.422954 Vib (Bot) 1 0.264685D+01 0.422729 0.973370 Vib (Bot) 2 0.681199D+00 -0.166726 -0.383900 Vib (Bot) 3 0.403561D+00 -0.394090 -0.907427 Vib (Bot) 4 0.247738D+00 -0.606007 -1.395382 Vib (V=0) 0.575633D+01 0.760146 1.750301 Vib (V=0) 1 0.319366D+01 0.504289 1.161168 Vib (V=0) 2 0.134500D+01 0.128724 0.296397 Vib (V=0) 3 0.114254D+01 0.057873 0.133257 Vib (V=0) 4 0.105801D+01 0.024489 0.056389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368158D+05 4.566034 10.513682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009635 0.000001217 0.000011011 2 1 0.000000431 0.000002342 -0.000003965 3 1 0.000001287 -0.000004499 -0.000002872 4 6 0.000009192 0.000007367 -0.000003550 5 1 -0.000000053 0.000000162 -0.000001326 6 6 -0.000003324 -0.000022794 -0.000004216 7 6 -0.000003962 0.000006255 0.000006674 8 1 0.000002097 0.000006854 0.000001383 9 1 0.000004925 -0.000000578 -0.000001240 10 1 -0.000000959 0.000003674 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022794 RMS 0.000006233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009453 RMS 0.000003720 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 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14013 Eigenvalues --- 0.26893 0.26927 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42689 0.77718 0.78881 Angle between quadratic step and forces= 65.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010770 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.51980 0.00001 0.00000 0.00002 0.00002 2.51982 R4 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R5 2.77936 0.00000 0.00000 0.00002 0.00002 2.77938 R6 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R7 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R8 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97702 0.00000 0.00000 0.00006 0.00006 1.97708 A2 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A3 2.15486 0.00000 0.00000 -0.00003 -0.00003 2.15483 A4 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A5 2.16682 0.00000 0.00000 -0.00003 -0.00003 2.16680 A6 1.99616 0.00000 0.00000 0.00002 0.00002 1.99617 A7 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99624 -0.00001 0.00000 -0.00006 -0.00006 1.99617 A9 2.12007 0.00001 0.00000 0.00006 0.00006 2.12013 A10 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A11 2.15485 0.00000 0.00000 -0.00003 -0.00003 2.15483 A12 1.97703 0.00000 0.00000 0.00005 0.00005 1.97708 D1 0.00170 0.00000 0.00000 0.00004 0.00004 0.00174 D2 3.12887 0.00000 0.00000 0.00006 0.00006 3.12893 D3 -3.13196 0.00000 0.00000 -0.00008 -0.00008 -3.13203 D4 -0.00478 0.00000 0.00000 -0.00006 -0.00006 -0.00484 D5 0.77816 0.00000 0.00000 -0.00018 -0.00018 0.77798 D6 -2.37692 0.00000 0.00000 -0.00018 -0.00018 -2.37710 D7 -2.37694 0.00000 0.00000 -0.00016 -0.00016 -2.37710 D8 0.75117 0.00000 0.00000 -0.00016 -0.00016 0.75101 D9 3.12899 0.00000 0.00000 -0.00006 -0.00006 3.12893 D10 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D11 0.00180 0.00000 0.00000 -0.00006 -0.00006 0.00174 D12 -3.13207 0.00000 0.00000 0.00003 0.00003 -3.13203 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.753782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2749 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2593 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4644 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.474 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1499 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3715 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1482 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.376 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4713 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2592 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.464 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0974 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2713 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4478 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2739 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5851 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.1874 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1884 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 43.0391 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.2779 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2792 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1029 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C4H6|XLT15|06-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.3602115219,2.5817945271,0.2692339992|H,-2.9350 664291,3.4902366718,0.1647124295|H,-2.9291974539,1.7615752539,0.684381 7997|C,-1.0747927291,2.4864256852,-0.0722547324|H,-0.52779752,3.340534 557,-0.4816821658|C,-0.2696268153,1.2645670432,0.0758771734|C,-0.68941 60472,0.0456473517,-0.2648084683|H,0.7312827397,1.4302997116,0.4845678 272|H,-0.0814658475,-0.8409749833,-0.1602187865|H,-1.6679034655,-0.153 7244483,-0.679134386||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522| RMSD=1.251e-009|RMSF=6.233e-006|ZeroPoint=0.078531|Thermal=0.0834481|D ipole=0.0468863,0.0309005,0.0000375|DipoleDeriv=-0.426334,0.1082358,0. 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SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:21:08 2018.