Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9480. 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 21-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene _opt_2_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.65325 0.69659 0. H -3.12009 -0.23111 0. H -4.72325 0.69659 0. C -2.97798 1.87157 0. H -3.51114 2.79928 0. C -1.43798 1.87157 0. H -0.90481 2.7976 -0.05583 C -0.75573 0.70275 0.07046 H -1.28338 -0.22642 0.12648 H 0.31425 0.7091 0.07008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 176.55 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -3.45 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -3.45 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 176.55 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.653251 0.696594 0.000000 2 1 0 -3.120087 -0.231111 0.000000 3 1 0 -4.723251 0.696594 0.000000 4 6 0 -2.977976 1.871572 0.000000 5 1 0 -3.511140 2.799277 0.000000 6 6 0 -1.437976 1.871572 0.000000 7 1 0 -0.904813 2.797595 -0.055827 8 6 0 -0.755733 0.702749 0.070464 9 1 0 -1.283376 -0.226420 0.126481 10 1 0 0.314248 0.709095 0.070082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.459947 3.752814 4.358646 2.271265 2.606926 8 C 2.898381 2.543075 3.968148 2.511867 3.463042 9 H 2.546421 1.841067 3.563803 2.699859 3.759491 10 H 3.968137 3.561398 5.038002 3.492135 4.359744 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 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 1.447994 -0.548492 0.011152 2 1 0 0.915860 -1.476061 0.047880 3 1 0 2.517845 -0.547924 -0.006686 4 6 0 0.771603 0.625598 -0.012851 5 1 0 1.303737 1.553167 -0.049579 6 6 0 -0.768182 0.624782 0.012823 7 1 0 -1.301297 1.551781 0.049716 8 6 0 -1.450300 -0.545991 -0.011151 9 1 0 -0.922706 -1.476143 -0.048047 10 1 0 -2.520132 -0.540204 0.006879 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1320414 6.1216498 4.6391351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.736312548090 -1.036498808684 0.021073857367 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 1.730725447301 -2.789350604896 0.090480562218 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 4.758038218071 -1.035426987119 -0.012635513303 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 1.458118965724 1.182208848656 -0.024284855393 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 2.463706066513 2.935060644868 -0.093691560245 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 -1.451654428456 1.180666226964 0.024231435103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.459094346241 2.932441454964 0.093949191411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.740669425265 -1.031773142035 -0.021071644566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.743661604733 -2.789506396373 -0.090795225562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.762359741469 -1.020836860857 0.012999790417 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 70.7594927879 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=887893. 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) = 0.556868888700E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.02994 -0.93487 -0.79720 -0.67858 -0.62885 Alpha occ. eigenvalues -- -0.54400 -0.52112 -0.46289 -0.44573 -0.42784 Alpha occ. eigenvalues -- -0.35269 Alpha virt. eigenvalues -- 0.01119 0.06526 0.14709 0.19014 0.20945 Alpha virt. eigenvalues -- 0.21594 0.21825 0.22646 0.23492 0.23700 Alpha virt. eigenvalues -- 0.24975 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02994 -0.93487 -0.79720 -0.67858 -0.62885 1 1 C 1S 0.39590 -0.46801 -0.33526 -0.25998 0.07163 2 1PX -0.10392 0.00410 -0.07360 -0.09827 0.38463 3 1PY 0.10513 -0.11540 0.17410 0.30188 0.14165 4 1PZ -0.00201 0.00277 -0.00263 -0.00948 -0.00833 5 2 H 1S 0.18071 -0.15716 -0.24130 -0.23979 -0.17675 6 3 H 1S 0.13791 -0.21727 -0.20067 -0.19398 0.27999 7 4 C 1S 0.47566 -0.33697 0.33528 0.31134 -0.01643 8 1PX -0.04129 -0.20892 -0.17720 0.16131 0.33956 9 1PY -0.11620 0.11073 0.24022 0.16648 0.22446 10 1PZ 0.00321 -0.00112 -0.00176 -0.01119 -0.00871 11 5 H 1S 0.16837 -0.16022 0.22981 0.29188 0.22617 12 6 C 1S 0.47597 0.33633 0.33516 -0.31130 -0.01656 13 1PX 0.04078 -0.21060 0.17726 0.15974 -0.33965 14 1PY -0.11569 -0.11018 0.23980 -0.16569 0.22553 15 1PZ -0.00319 -0.00110 0.00176 -0.01118 0.00880 16 7 H 1S 0.16881 0.16064 0.22939 -0.29095 0.22693 17 8 C 1S 0.39553 0.46865 -0.33413 0.26118 0.07028 18 1PX 0.10421 0.00450 0.07368 -0.10091 -0.38310 19 1PY 0.10479 0.11529 0.17367 -0.30210 0.14459 20 1PZ 0.00201 0.00278 0.00263 -0.00949 0.00843 21 9 H 1S 0.18034 0.15757 -0.24090 0.24056 -0.17760 22 10 H 1S 0.13786 0.21768 -0.19970 0.19528 0.27872 6 7 8 9 10 O O O O O Eigenvalues -- -0.54400 -0.52112 -0.46289 -0.44573 -0.42784 1 1 C 1S -0.01007 -0.04403 -0.00862 -0.00685 -0.00466 2 1PX -0.08469 0.49554 -0.15129 -0.32190 0.01498 3 1PY 0.44207 -0.03316 -0.41410 -0.03662 0.00220 4 1PZ -0.01345 -0.01618 0.00473 0.00572 0.44668 5 2 H 1S -0.27342 -0.14567 0.30300 0.17516 0.00367 6 3 H 1S -0.07494 0.33565 -0.11550 -0.26661 0.00371 7 4 C 1S 0.00322 -0.06418 0.06272 -0.06039 0.00155 8 1PX 0.20171 0.02282 0.00089 0.47708 0.00972 9 1PY -0.38498 0.29039 0.34126 0.09193 0.03235 10 1PZ 0.00362 -0.02303 -0.02749 -0.01005 0.54693 11 5 H 1S -0.17494 0.15976 0.28668 0.22276 0.01369 12 6 C 1S 0.00275 0.06467 -0.06402 -0.06031 -0.00142 13 1PX -0.20168 0.01906 -0.00990 -0.47694 0.01059 14 1PY -0.38262 -0.29133 -0.34113 0.10122 -0.03267 15 1PZ -0.00357 -0.02304 -0.02728 0.01184 0.54670 16 7 H 1S -0.17356 -0.15894 -0.28294 0.22973 -0.01414 17 8 C 1S -0.00965 0.04373 0.00877 -0.00816 0.00467 18 1PX 0.08541 0.49845 -0.14242 0.32177 0.01446 19 1PY 0.43916 0.03218 0.41571 -0.04648 -0.00215 20 1PZ 0.01342 -0.01626 0.00480 -0.00494 0.44633 21 9 H 1S -0.27231 0.14580 -0.30059 0.17970 -0.00405 22 10 H 1S -0.07365 -0.33779 0.11015 -0.26723 -0.00321 11 12 13 14 15 O V V V V Eigenvalues -- -0.35269 0.01119 0.06526 0.14709 0.19014 1 1 C 1S -0.00224 0.00144 -0.00230 0.01097 0.08407 2 1PX -0.00589 0.00809 0.00875 0.08656 -0.07337 3 1PY -0.01820 0.01982 0.00890 -0.01358 0.39734 4 1PZ -0.56015 0.54797 0.43040 -0.00118 -0.00795 5 2 H 1S -0.00045 0.00028 -0.00067 0.06001 0.24583 6 3 H 1S 0.00182 -0.00038 0.00065 -0.17508 0.00660 7 4 C 1S 0.00056 -0.00063 0.00058 -0.31831 -0.06619 8 1PX -0.00764 -0.00756 -0.00882 0.59584 -0.04679 9 1PY -0.00958 -0.01331 -0.01834 -0.04022 0.40713 10 1PZ -0.43055 -0.44661 -0.56016 -0.00881 -0.01685 11 5 H 1S 0.00336 -0.00341 0.00473 0.02048 -0.30544 12 6 C 1S 0.00058 0.00063 0.00061 0.32018 -0.06701 13 1PX 0.00766 -0.00759 0.00888 0.59434 0.05070 14 1PY -0.00964 0.01336 -0.01844 0.03746 0.41030 15 1PZ 0.43067 -0.44634 0.56047 -0.00895 0.01691 16 7 H 1S 0.00339 0.00342 0.00473 -0.01970 -0.30600 17 8 C 1S -0.00223 -0.00144 -0.00230 -0.01295 0.08549 18 1PX 0.00595 0.00808 -0.00880 0.08523 0.07775 19 1PY -0.01833 -0.01989 0.00899 0.01091 0.39987 20 1PZ 0.56064 0.54738 -0.43087 -0.00121 0.00802 21 9 H 1S -0.00042 -0.00027 -0.00066 -0.05979 0.24600 22 10 H 1S 0.00179 0.00037 0.00064 0.17532 0.00811 16 17 18 19 20 V V V V V Eigenvalues -- 0.20945 0.21594 0.21825 0.22646 0.23492 1 1 C 1S -0.17761 0.13964 -0.01889 0.41988 -0.27185 2 1PX 0.24769 -0.40422 0.11751 0.03638 -0.34715 3 1PY -0.37876 0.05366 0.20376 -0.15823 -0.07590 4 1PZ 0.00833 0.00506 -0.00963 0.00418 0.00790 5 2 H 1S -0.08082 -0.24941 0.28339 -0.35675 -0.00975 6 3 H 1S -0.09947 0.28598 -0.09742 -0.33170 0.48991 7 4 C 1S 0.38774 -0.28350 0.17482 0.02643 0.04133 8 1PX 0.13764 -0.17240 0.05840 0.00339 0.22758 9 1PY -0.25634 0.06983 0.34861 0.18966 0.05095 10 1PZ 0.00336 0.00030 -0.00873 -0.00790 -0.00548 11 5 H 1S -0.15841 0.22883 -0.43839 -0.15478 -0.16121 12 6 C 1S -0.37769 -0.28797 -0.18172 0.02687 -0.02741 13 1PX 0.13215 0.17565 0.06227 -0.00311 0.21560 14 1PY 0.25203 0.08712 -0.34673 0.18572 -0.04300 15 1PZ 0.00334 0.00003 -0.00879 0.00784 -0.00503 16 7 H 1S 0.15168 0.21970 0.44371 -0.15184 0.14153 17 8 C 1S 0.17388 0.14261 0.01761 0.41861 0.26613 18 1PX 0.23865 0.40987 0.13005 -0.03441 -0.33173 19 1PY 0.37113 0.06764 -0.20137 -0.16244 0.06403 20 1PZ 0.00831 -0.00466 -0.00981 -0.00439 0.00731 21 9 H 1S 0.08390 -0.23880 -0.28693 -0.36116 -0.00179 22 10 H 1S 0.09144 0.28861 0.11122 -0.32823 -0.47262 21 22 V V Eigenvalues -- 0.23700 0.24975 1 1 C 1S 0.14459 -0.32744 2 1PX 0.22141 0.15569 3 1PY 0.22868 0.18698 4 1PZ -0.01057 -0.00854 5 2 H 1S 0.15201 0.46222 6 3 H 1S -0.29431 0.07905 7 4 C 1S -0.26318 -0.01484 8 1PX -0.21728 -0.06718 9 1PY -0.11115 -0.26253 10 1PZ 0.00752 0.00725 11 5 H 1S 0.33830 0.20224 12 6 C 1S -0.26757 0.01446 13 1PX 0.23201 -0.06672 14 1PY -0.11528 0.26150 15 1PZ -0.00791 0.00725 16 7 H 1S 0.35037 -0.20110 17 8 C 1S 0.16074 0.32663 18 1PX -0.23765 0.15466 19 1PY 0.23461 -0.18789 20 1PZ 0.01105 -0.00859 21 9 H 1S 0.15132 -0.46185 22 10 H 1S -0.32048 -0.07863 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12615 2 1PX 0.03440 1.10666 3 1PY -0.06042 0.04263 1.07112 4 1PZ 0.00120 -0.00261 -0.00286 1.02792 5 2 H 1S 0.56201 -0.39456 -0.70042 0.02789 0.84560 6 3 H 1S 0.56564 0.80464 -0.00190 -0.01340 -0.01115 7 4 C 1S 0.30830 -0.26902 0.43742 -0.00853 0.00631 8 1PX 0.23376 -0.05613 0.31290 0.00776 -0.01035 9 1PY -0.43636 0.32129 -0.45075 0.03779 0.01325 10 1PZ 0.00874 0.00789 0.03742 0.97156 -0.00025 11 5 H 1S -0.00886 0.00465 -0.02637 0.00118 0.08135 12 6 C 1S -0.00698 0.02471 0.00207 -0.00101 -0.02057 13 1PX -0.01221 0.03437 -0.01755 0.00050 -0.02943 14 1PY 0.00741 0.00716 0.00481 -0.00277 -0.00056 15 1PZ -0.00022 -0.00094 0.00277 0.00671 0.00050 16 7 H 1S 0.03262 -0.02666 0.04132 -0.00593 0.00925 17 8 C 1S -0.03091 0.02129 0.01826 0.00215 0.00183 18 1PX -0.02125 0.00850 0.01377 -0.00232 0.01910 19 1PY 0.01829 -0.01399 -0.03962 0.01179 -0.00230 20 1PZ -0.00216 -0.00233 -0.01176 -0.22915 0.00150 21 9 H 1S 0.00170 -0.01887 -0.00204 -0.00151 0.06652 22 10 H 1S 0.01072 -0.00515 -0.00838 -0.00062 -0.00260 6 7 8 9 10 6 3 H 1S 0.85046 7 4 C 1S -0.01277 1.12226 8 1PX 0.00861 0.01287 0.97409 9 1PY 0.00952 0.06425 0.03139 1.04032 10 1PZ -0.00026 -0.00210 -0.00073 -0.00261 0.97223 11 5 H 1S -0.01419 0.58404 0.36936 0.69945 -0.02663 12 6 C 1S 0.05206 0.24855 -0.46393 -0.00565 0.00810 13 1PX 0.07918 0.46288 -0.69281 0.00221 0.01523 14 1PY -0.00337 -0.00579 -0.00186 0.07302 -0.00163 15 1PZ -0.00117 -0.00811 0.01527 0.00161 0.22954 16 7 H 1S -0.01327 -0.02647 0.03898 0.00103 0.00109 17 8 C 1S 0.01072 -0.00689 0.01238 0.00751 0.00022 18 1PX 0.00510 -0.02483 0.03485 -0.00689 -0.00095 19 1PY -0.00827 0.00201 0.01762 0.00490 -0.00274 20 1PZ 0.00064 0.00101 0.00048 0.00276 0.00621 21 9 H 1S -0.00256 -0.02044 0.02931 -0.00042 -0.00047 22 10 H 1S 0.00520 0.05194 -0.07929 -0.00330 0.00116 11 12 13 14 15 11 5 H 1S 0.86263 12 6 C 1S -0.02658 1.12222 13 1PX -0.03887 -0.01210 0.97418 14 1PY 0.00120 0.06395 -0.03156 1.04079 15 1PZ -0.00109 0.00209 -0.00075 0.00265 0.97200 16 7 H 1S -0.00668 0.58320 -0.36950 0.70016 0.02678 17 8 C 1S 0.03255 0.30830 -0.23466 -0.43588 -0.00877 18 1PX 0.02683 0.27146 -0.05844 -0.32367 0.00784 19 1PY 0.04130 0.43596 -0.31331 -0.44839 -0.03756 20 1PZ 0.00591 0.00852 0.00780 -0.03790 0.97154 21 9 H 1S 0.00907 0.00646 0.01027 0.01336 0.00025 22 10 H 1S -0.01318 -0.01297 -0.00868 0.00948 0.00027 16 17 18 19 20 16 7 H 1S 0.86299 17 8 C 1S -0.00867 1.12611 18 1PX -0.00475 -0.03484 1.10613 19 1PY -0.02582 -0.06013 -0.04285 1.07162 20 1PZ -0.00117 -0.00119 -0.00261 0.00286 1.02840 21 9 H 1S 0.08136 0.56181 0.39100 -0.70263 -0.02803 22 10 H 1S -0.01434 0.56586 -0.80445 0.00227 0.01356 21 22 21 9 H 1S 0.84574 22 10 H 1S -0.01113 0.85036 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12615 2 1PX 0.00000 1.10666 3 1PY 0.00000 0.00000 1.07112 4 1PZ 0.00000 0.00000 0.00000 1.02792 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84560 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85046 7 4 C 1S 0.00000 1.12226 8 1PX 0.00000 0.00000 0.97409 9 1PY 0.00000 0.00000 0.00000 1.04032 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97223 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86263 12 6 C 1S 0.00000 1.12222 13 1PX 0.00000 0.00000 0.97418 14 1PY 0.00000 0.00000 0.00000 1.04079 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97200 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86299 17 8 C 1S 0.00000 1.12611 18 1PX 0.00000 0.00000 1.10613 19 1PY 0.00000 0.00000 0.00000 1.07162 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02840 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 0.84574 22 10 H 1S 0.00000 0.85036 Gross orbital populations: 1 1 1 C 1S 1.12615 2 1PX 1.10666 3 1PY 1.07112 4 1PZ 1.02792 5 2 H 1S 0.84560 6 3 H 1S 0.85046 7 4 C 1S 1.12226 8 1PX 0.97409 9 1PY 1.04032 10 1PZ 0.97223 11 5 H 1S 0.86263 12 6 C 1S 1.12222 13 1PX 0.97418 14 1PY 1.04079 15 1PZ 0.97200 16 7 H 1S 0.86299 17 8 C 1S 1.12611 18 1PX 1.10613 19 1PY 1.07162 20 1PZ 1.02840 21 9 H 1S 0.84574 22 10 H 1S 0.85036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331858 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845597 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108903 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862629 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862993 0.000000 0.000000 0.000000 8 C 0.000000 4.332265 0.000000 0.000000 9 H 0.000000 0.000000 0.845743 0.000000 10 H 0.000000 0.000000 0.000000 0.850356 Mulliken charges: 1 1 C -0.331858 2 H 0.154403 3 H 0.149536 4 C -0.108903 5 H 0.137371 6 C -0.109190 7 H 0.137007 8 C -0.332265 9 H 0.154257 10 H 0.149644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027920 4 C 0.028467 6 C 0.027816 8 C -0.028364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.1372 Z= 0.0001 Tot= 0.1372 N-N= 7.075949278788D+01 E-N=-1.146660179677D+02 KE=-1.309415254539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.029944 -1.011504 2 O -0.934873 -0.913639 3 O -0.797202 -0.788605 4 O -0.678578 -0.672575 5 O -0.628853 -0.592656 6 O -0.544002 -0.482487 7 O -0.521117 -0.486625 8 O -0.462886 -0.442647 9 O -0.445734 -0.425886 10 O -0.427836 -0.395529 11 O -0.352695 -0.334923 12 V 0.011193 -0.247291 13 V 0.065258 -0.210876 14 V 0.147092 -0.173915 15 V 0.190135 -0.165353 16 V 0.209452 -0.145969 17 V 0.215936 -0.184374 18 V 0.218252 -0.202317 19 V 0.226461 -0.221490 20 V 0.234920 -0.189504 21 V 0.236995 -0.184676 22 V 0.249750 -0.189581 Total kinetic energy from orbitals=-1.309415254539D+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 0.013869726 0.033255542 -0.000133212 2 1 -0.004186560 -0.008735319 -0.000063246 3 1 -0.004219269 -0.006623467 0.000004023 4 6 0.034313984 -0.027412623 -0.000188798 5 1 0.003936603 0.009130526 -0.000052308 6 6 -0.033467867 -0.026623085 0.001816921 7 1 -0.004086403 0.009488341 -0.000519631 8 6 -0.014613238 0.032778507 -0.001842606 9 1 0.004220697 -0.008688950 0.000588141 10 1 0.004232327 -0.006569471 0.000390716 ------------------------------------------------------------------- Cartesian Forces: Max 0.034313984 RMS 0.015129518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043714484 RMS 0.010859546 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.37767711D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08353599 RMS(Int)= 0.00300879 Iteration 2 RMS(Cart)= 0.00340120 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00003965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00549 0.00000 0.01421 0.01421 2.03622 R2 2.02201 0.00422 0.00000 0.01093 0.01093 2.03294 R3 2.56096 -0.01824 0.00000 -0.03298 -0.03298 2.52798 R4 2.02201 0.00595 0.00000 0.01542 0.01542 2.03743 R5 2.91018 -0.04371 0.00000 -0.14622 -0.14622 2.76396 R6 2.02201 0.00620 0.00000 0.01607 0.01607 2.03807 R7 2.56096 -0.01826 0.00000 -0.03301 -0.03301 2.52795 R8 2.02201 0.00549 0.00000 0.01423 0.01423 2.03624 R9 2.02201 0.00419 0.00000 0.01086 0.01086 2.03287 A1 2.09241 -0.00984 0.00000 -0.05665 -0.05665 2.03576 A2 2.09836 0.00630 0.00000 0.03623 0.03623 2.13459 A3 2.09241 0.00355 0.00000 0.02042 0.02042 2.11283 A4 2.09836 0.00088 0.00000 0.01566 0.01566 2.11402 A5 2.09241 0.01434 0.00000 0.06132 0.06132 2.15374 A6 2.09241 -0.01522 0.00000 -0.07699 -0.07699 2.01542 A7 2.09241 -0.01507 0.00000 -0.07682 -0.07682 2.01559 A8 2.09836 0.01340 0.00000 0.05733 0.05732 2.15568 A9 2.09241 0.00167 0.00000 0.01950 0.01949 2.11191 A10 2.09836 0.00629 0.00000 0.03617 0.03617 2.13453 A11 2.09241 0.00354 0.00000 0.02035 0.02035 2.11276 A12 2.09241 -0.00982 0.00000 -0.05652 -0.05652 2.03589 D1 3.14159 -0.00012 0.00000 -0.00361 -0.00367 3.13792 D2 0.00000 0.00001 0.00000 0.00089 0.00095 0.00095 D3 0.00000 -0.00007 0.00000 -0.00234 -0.00239 -0.00239 D4 3.14159 0.00006 0.00000 0.00217 0.00222 -3.13937 D5 3.08138 -0.00011 0.00000 -0.00692 -0.00692 3.07446 D6 -0.06021 -0.00024 0.00000 -0.01140 -0.01128 -0.07149 D7 -0.06021 0.00002 0.00000 -0.00243 -0.00255 -0.06276 D8 3.08138 -0.00011 0.00000 -0.00691 -0.00691 3.07447 D9 0.00000 0.00001 0.00000 0.00086 0.00091 0.00091 D10 3.14159 0.00006 0.00000 0.00212 0.00218 -3.13941 D11 3.14159 -0.00012 0.00000 -0.00362 -0.00368 3.13791 D12 0.00000 -0.00007 0.00000 -0.00235 -0.00241 -0.00241 Item Value Threshold Converged? Maximum Force 0.043714 0.000450 NO RMS Force 0.010860 0.000300 NO Maximum Displacement 0.205872 0.001800 NO RMS Displacement 0.084107 0.001200 NO Predicted change in Energy=-7.262638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673445 0.712069 -0.003204 2 1 0 -3.229030 -0.269522 -0.008464 3 1 0 -4.748375 0.754914 -0.003622 4 6 0 -2.938233 1.829659 0.002164 5 1 0 -3.403018 2.802492 0.004003 6 6 0 -1.475611 1.831229 0.000286 7 1 0 -1.012683 2.803450 -0.060127 8 6 0 -0.735759 0.719069 0.072723 9 1 0 -1.176144 -0.262250 0.137129 10 1 0 0.338943 0.766408 0.070313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077521 0.000000 3 H 1.075783 1.832458 0.000000 4 C 1.337749 2.119253 2.105165 0.000000 5 H 2.107855 3.076962 2.450024 1.078162 0.000000 6 C 2.466375 2.736367 3.445207 1.462624 2.158301 7 H 3.384785 3.789197 4.260878 2.158679 2.391195 8 C 2.938675 2.683338 4.013502 2.467646 3.385209 9 H 2.684307 2.058055 3.716890 2.738477 3.790691 10 H 4.013430 3.716152 5.087868 3.446017 4.260552 6 7 8 9 10 6 C 0.000000 7 H 1.078502 0.000000 8 C 1.337732 2.106888 0.000000 9 H 2.119213 3.076385 1.077531 0.000000 10 H 2.105078 2.448152 1.075747 1.832509 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 1.469012 -0.523220 0.010997 2 1 0 1.026688 -1.504831 0.053918 3 1 0 2.543682 -0.478874 -0.009668 4 6 0 0.731642 0.592670 -0.014393 5 1 0 1.194411 1.565660 -0.054008 6 6 0 -0.730700 0.592245 0.014372 7 1 0 -1.194340 1.565193 0.054074 8 6 0 -1.469581 -0.522626 -0.010994 9 1 0 -1.028536 -1.504820 -0.053998 10 1 0 -2.544148 -0.476743 0.009785 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2491080 6.1102071 4.6955570 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 71.0568419897 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000615 -0.000402 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.480158418751E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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 0.000199169 0.006570642 -0.000042025 2 1 -0.002943867 -0.003070585 -0.000035625 3 1 -0.002616284 -0.004144872 0.000006904 4 6 -0.000500151 -0.006424679 -0.000351615 5 1 -0.003099407 0.006946932 0.000124671 6 6 0.000834154 -0.006032651 0.000721640 7 1 0.002934581 0.006899627 -0.000540592 8 6 -0.000417420 0.006440576 -0.000345926 9 1 0.002964818 -0.003053042 0.000219915 10 1 0.002644407 -0.004131948 0.000242653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946932 RMS 0.003478723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008960277 RMS 0.003726796 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.67D-03 DEPred=-7.26D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9927D-01 Trust test= 1.06D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01524 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12842 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16348 0.19897 0.22000 Eigenvalues --- 0.33574 0.37008 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39244 0.53930 0.58018 RFO step: Lambda=-1.97805870D-03 EMin= 2.36819784D-03 Quartic linear search produced a step of 0.06402. Iteration 1 RMS(Cart)= 0.06269169 RMS(Int)= 0.00106415 Iteration 2 RMS(Cart)= 0.00121929 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03622 0.00158 0.00091 0.00547 0.00638 2.04260 R2 2.03294 0.00245 0.00070 0.00770 0.00840 2.04134 R3 2.52798 0.00349 -0.00211 0.00449 0.00238 2.53035 R4 2.03743 0.00760 0.00099 0.02264 0.02363 2.06106 R5 2.76396 0.00896 -0.00936 0.02352 0.01416 2.77812 R6 2.03807 0.00751 0.00103 0.02241 0.02344 2.06152 R7 2.52795 0.00350 -0.00211 0.00451 0.00239 2.53034 R8 2.03624 0.00158 0.00091 0.00547 0.00638 2.04262 R9 2.03287 0.00246 0.00070 0.00772 0.00842 2.04129 A1 2.03576 -0.00556 -0.00363 -0.03965 -0.04328 1.99248 A2 2.13459 0.00248 0.00232 0.01834 0.02066 2.15524 A3 2.11283 0.00307 0.00131 0.02132 0.02263 2.13546 A4 2.11402 -0.00314 0.00100 -0.01397 -0.01296 2.10105 A5 2.15374 0.00669 0.00393 0.03584 0.03977 2.19350 A6 2.01542 -0.00355 -0.00493 -0.02187 -0.02680 1.98863 A7 2.01559 -0.00353 -0.00492 -0.02200 -0.02692 1.98867 A8 2.15568 0.00642 0.00367 0.03428 0.03795 2.19363 A9 2.11191 -0.00288 0.00125 -0.01227 -0.01102 2.10088 A10 2.13453 0.00249 0.00232 0.01838 0.02070 2.15523 A11 2.11276 0.00308 0.00130 0.02133 0.02263 2.13539 A12 2.03589 -0.00557 -0.00362 -0.03971 -0.04333 1.99257 D1 3.13792 0.00000 -0.00023 0.00070 0.00047 3.13839 D2 0.00095 -0.00003 0.00006 -0.00174 -0.00168 -0.00073 D3 -0.00239 -0.00001 -0.00015 0.00026 0.00010 -0.00229 D4 -3.13937 -0.00004 0.00014 -0.00218 -0.00204 -3.14141 D5 3.07446 -0.00010 -0.00044 -0.01922 -0.01966 3.05480 D6 -0.07149 -0.00007 -0.00072 -0.01691 -0.01763 -0.08913 D7 -0.06276 -0.00013 -0.00016 -0.02154 -0.02170 -0.08446 D8 3.07447 -0.00010 -0.00044 -0.01923 -0.01968 3.05480 D9 0.00091 -0.00003 0.00006 -0.00173 -0.00167 -0.00075 D10 -3.13941 -0.00004 0.00014 -0.00215 -0.00202 -3.14143 D11 3.13791 0.00000 -0.00024 0.00069 0.00045 3.13837 D12 -0.00241 -0.00001 -0.00015 0.00026 0.00011 -0.00231 Item Value Threshold Converged? Maximum Force 0.008960 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.199997 0.001800 NO RMS Displacement 0.063045 0.001200 NO Predicted change in Energy=-1.062709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720824 0.720581 -0.009303 2 1 0 -3.334864 -0.288924 -0.025757 3 1 0 -4.799321 0.781584 -0.005267 4 6 0 -2.941498 1.809346 0.004053 5 1 0 -3.385561 2.805427 0.017508 6 6 0 -1.471389 1.811607 -0.000439 7 1 0 -1.030434 2.806720 -0.073835 8 6 0 -0.688386 0.728266 0.078291 9 1 0 -1.070946 -0.279724 0.155493 10 1 0 0.389869 0.792637 0.070458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080896 0.000000 3 H 1.080228 1.814123 0.000000 4 C 1.339006 2.135032 2.123179 0.000000 5 H 2.111800 3.095068 2.468841 1.090665 0.000000 6 C 2.500075 2.808097 3.483691 1.470118 2.156863 7 H 3.405046 3.859497 4.279064 2.157078 2.356899 8 C 3.033712 2.837137 4.112129 2.500151 3.404855 9 H 2.837186 2.271180 3.879819 2.808222 3.859357 10 H 4.112098 3.879776 5.189754 3.483692 4.278784 6 7 8 9 10 6 C 0.000000 7 H 1.090907 0.000000 8 C 1.338999 2.111896 0.000000 9 H 2.135026 3.095217 1.080906 0.000000 10 H 2.123112 2.468726 1.080203 1.814158 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 1.516796 -0.510349 0.013069 2 1 0 1.133552 -1.519546 0.067688 3 1 0 2.594848 -0.447695 -0.014717 4 6 0 0.734878 0.576217 -0.017153 5 1 0 1.176305 1.572182 -0.069553 6 6 0 -0.734839 0.576157 0.017147 7 1 0 -1.176484 1.572290 0.069557 8 6 0 -1.516804 -0.510368 -0.013066 9 1 0 -1.133589 -1.519584 -0.067706 10 1 0 -2.594822 -0.447591 0.014743 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8156042 5.7983823 4.5375740 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 70.6286193881 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000388 -0.000122 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.470088331395E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004051015 0.004500488 0.000051000 2 1 -0.000870606 0.000193484 -0.000014866 3 1 0.000025421 -0.001142648 -0.000058221 4 6 -0.000034043 -0.005168085 0.000108452 5 1 -0.001145768 0.001626878 0.000082661 6 6 0.000110635 -0.005060327 0.000194996 7 1 0.001082476 0.001519196 -0.000173320 8 6 -0.004086012 0.004474645 -0.000320343 9 1 0.000874882 0.000200496 0.000002125 10 1 -0.000008001 -0.001144128 0.000127516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168085 RMS 0.002141494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753265 RMS 0.001477507 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= -1.01D-03 DEPred=-1.06D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4852D-01 Trust test= 9.48D-01 RLast= 1.16D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01530 0.01530 0.02681 0.02681 Eigenvalues --- 0.02681 0.02682 0.10675 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16501 0.21997 0.22458 Eigenvalues --- 0.33276 0.37119 0.37230 0.37230 0.37230 Eigenvalues --- 0.37271 0.38154 0.53930 0.63485 RFO step: Lambda=-2.10374755D-04 EMin= 2.36496967D-03 Quartic linear search produced a step of -0.00394. Iteration 1 RMS(Cart)= 0.01697602 RMS(Int)= 0.00014671 Iteration 2 RMS(Cart)= 0.00018785 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04260 -0.00049 -0.00003 -0.00047 -0.00050 2.04210 R2 2.04134 -0.00009 -0.00003 0.00089 0.00086 2.04220 R3 2.53035 -0.00475 -0.00001 -0.00882 -0.00883 2.52153 R4 2.06106 0.00195 -0.00009 0.00855 0.00846 2.06952 R5 2.77812 -0.00203 -0.00006 -0.00571 -0.00577 2.77235 R6 2.06152 0.00184 -0.00009 0.00820 0.00811 2.06963 R7 2.53034 -0.00475 -0.00001 -0.00881 -0.00882 2.52152 R8 2.04262 -0.00050 -0.00003 -0.00048 -0.00051 2.04211 R9 2.04129 -0.00008 -0.00003 0.00093 0.00090 2.04219 A1 1.99248 -0.00128 0.00017 -0.01399 -0.01382 1.97866 A2 2.15524 0.00024 -0.00008 0.00429 0.00421 2.15945 A3 2.13546 0.00104 -0.00009 0.00970 0.00961 2.14507 A4 2.10105 0.00046 0.00005 -0.00027 -0.00022 2.10083 A5 2.19350 -0.00171 -0.00016 -0.00261 -0.00276 2.19074 A6 1.98863 0.00125 0.00011 0.00288 0.00298 1.99161 A7 1.98867 0.00124 0.00011 0.00280 0.00291 1.99157 A8 2.19363 -0.00172 -0.00015 -0.00287 -0.00302 2.19061 A9 2.10088 0.00047 0.00004 0.00007 0.00012 2.10100 A10 2.15523 0.00024 -0.00008 0.00429 0.00421 2.15944 A11 2.13539 0.00105 -0.00009 0.00976 0.00967 2.14506 A12 1.99257 -0.00129 0.00017 -0.01405 -0.01388 1.97869 D1 3.13839 -0.00003 0.00000 -0.00128 -0.00128 3.13711 D2 -0.00073 -0.00001 0.00001 -0.00016 -0.00016 -0.00089 D3 -0.00229 0.00002 0.00000 0.00066 0.00066 -0.00163 D4 -3.14141 0.00005 0.00001 0.00178 0.00179 -3.13962 D5 3.05480 -0.00007 0.00008 -0.02851 -0.02844 3.02636 D6 -0.08913 -0.00009 0.00007 -0.02957 -0.02950 -0.11863 D7 -0.08446 -0.00005 0.00009 -0.02745 -0.02737 -0.11183 D8 3.05480 -0.00007 0.00008 -0.02851 -0.02843 3.02636 D9 -0.00075 -0.00001 0.00001 -0.00014 -0.00013 -0.00089 D10 -3.14143 0.00005 0.00001 0.00179 0.00180 -3.13963 D11 3.13837 -0.00003 0.00000 -0.00126 -0.00126 3.13711 D12 -0.00231 0.00002 0.00000 0.00067 0.00067 -0.00163 Item Value Threshold Converged? Maximum Force 0.004753 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.043147 0.001800 NO RMS Displacement 0.016961 0.001200 NO Predicted change in Energy=-1.057983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713870 0.723554 -0.014298 2 1 0 -3.329892 -0.285978 -0.048590 3 1 0 -4.793439 0.771411 -0.003444 4 6 0 -2.939864 1.810202 0.009390 5 1 0 -3.388337 2.808841 0.039840 6 6 0 -1.472881 1.812249 -0.005829 7 1 0 -1.027829 2.808842 -0.096338 8 6 0 -0.695321 0.731539 0.083101 9 1 0 -1.076004 -0.275354 0.178086 10 1 0 0.384081 0.782212 0.069282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080634 0.000000 3 H 1.080684 1.806123 0.000000 4 C 1.334335 2.132946 2.124851 0.000000 5 H 2.111237 3.096634 2.475339 1.095141 0.000000 6 C 2.491458 2.802298 3.479864 1.467064 2.159689 7 H 3.401466 3.857420 4.282473 2.159708 2.364433 8 C 3.020131 2.827305 4.099226 2.491370 3.401381 9 H 2.827219 2.265283 3.866264 2.802138 3.857234 10 H 4.099223 3.866332 5.178042 3.479794 4.282433 6 7 8 9 10 6 C 0.000000 7 H 1.095199 0.000000 8 C 1.334332 2.111385 0.000000 9 H 2.132937 3.096755 1.080636 0.000000 10 H 2.124835 2.475510 1.080679 1.806137 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 1.509989 -0.508498 0.017123 2 1 0 1.129157 -1.517190 0.089781 3 1 0 2.588981 -0.459164 -0.017810 4 6 0 0.733137 0.575635 -0.022962 5 1 0 1.178555 1.573662 -0.092807 6 6 0 -0.733208 0.575657 0.022962 7 1 0 -1.178582 1.573768 0.092802 8 6 0 -1.509947 -0.508553 -0.017123 9 1 0 -1.128998 -1.517202 -0.089776 10 1 0 -2.588939 -0.459313 0.017810 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8335086 5.8388362 4.5650911 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 70.6971106834 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000032 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469006350088E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 -0.000421387 -0.000796624 -0.000144961 2 1 -0.000210060 -0.000137174 -0.000005881 3 1 0.000098836 -0.000315477 0.000002212 4 6 -0.000280598 0.001339561 0.000181534 5 1 -0.000152180 -0.000080910 0.000081881 6 6 0.000264646 0.001338458 -0.000263439 7 1 0.000148479 -0.000121670 -0.000073720 8 6 0.000434905 -0.000773315 0.000191117 9 1 0.000212018 -0.000135199 0.000014002 10 1 -0.000094660 -0.000317649 0.000017257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339561 RMS 0.000444164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329745 RMS 0.000445930 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= -1.08D-04 DEPred=-1.06D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 8.4853D-01 1.9476D-01 Trust test= 1.02D+00 RLast= 6.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01527 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02683 0.10228 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16119 0.21505 0.22000 Eigenvalues --- 0.33821 0.36755 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.37497 0.53930 0.76677 RFO step: Lambda=-3.62815601D-05 EMin= 2.13019275D-03 Quartic linear search produced a step of 0.02620. Iteration 1 RMS(Cart)= 0.02502023 RMS(Int)= 0.00028446 Iteration 2 RMS(Cart)= 0.00042890 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04210 0.00005 -0.00001 0.00011 0.00010 2.04220 R2 2.04220 -0.00011 0.00002 -0.00022 -0.00019 2.04200 R3 2.52153 0.00133 -0.00023 0.00125 0.00102 2.52254 R4 2.06952 -0.00001 0.00022 0.00085 0.00107 2.07058 R5 2.77235 0.00097 -0.00015 0.00178 0.00163 2.77398 R6 2.06963 -0.00004 0.00021 0.00072 0.00093 2.07055 R7 2.52152 0.00133 -0.00023 0.00125 0.00102 2.52254 R8 2.04211 0.00005 -0.00001 0.00010 0.00009 2.04220 R9 2.04219 -0.00011 0.00002 -0.00020 -0.00018 2.04201 A1 1.97866 -0.00038 -0.00036 -0.00397 -0.00433 1.97433 A2 2.15945 0.00012 0.00011 0.00131 0.00142 2.16087 A3 2.14507 0.00026 0.00025 0.00266 0.00291 2.14798 A4 2.10083 0.00017 -0.00001 0.00068 0.00068 2.10150 A5 2.19074 -0.00070 -0.00007 -0.00350 -0.00357 2.18717 A6 1.99161 0.00053 0.00008 0.00281 0.00289 1.99450 A7 1.99157 0.00053 0.00008 0.00283 0.00291 1.99448 A8 2.19061 -0.00068 -0.00008 -0.00344 -0.00352 2.18709 A9 2.10100 0.00015 0.00000 0.00061 0.00061 2.10161 A10 2.15944 0.00012 0.00011 0.00131 0.00142 2.16085 A11 2.14506 0.00026 0.00025 0.00268 0.00293 2.14799 A12 1.97869 -0.00038 -0.00036 -0.00399 -0.00435 1.97434 D1 3.13711 -0.00001 -0.00003 -0.00087 -0.00091 3.13620 D2 -0.00089 0.00000 0.00000 0.00045 0.00044 -0.00044 D3 -0.00163 -0.00002 0.00002 -0.00091 -0.00089 -0.00251 D4 -3.13962 0.00000 0.00005 0.00041 0.00046 -3.13916 D5 3.02636 -0.00010 -0.00074 -0.04563 -0.04638 2.97999 D6 -0.11863 -0.00012 -0.00077 -0.04688 -0.04766 -0.16628 D7 -0.11183 -0.00009 -0.00072 -0.04438 -0.04510 -0.15693 D8 3.02636 -0.00010 -0.00074 -0.04563 -0.04638 2.97999 D9 -0.00089 0.00000 0.00000 0.00045 0.00045 -0.00044 D10 -3.13963 0.00000 0.00005 0.00043 0.00047 -3.13916 D11 3.13711 -0.00001 -0.00003 -0.00087 -0.00090 3.13620 D12 -0.00163 -0.00002 0.00002 -0.00090 -0.00088 -0.00251 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.070220 0.001800 NO RMS Displacement 0.025014 0.001200 NO Predicted change in Energy=-1.841035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.711774 0.724114 -0.023509 2 1 0 -3.326878 -0.283785 -0.085748 3 1 0 -4.791315 0.765372 -0.000145 4 6 0 -2.940182 1.812621 0.017564 5 1 0 -3.390569 2.809796 0.075573 6 6 0 -1.472598 1.814154 -0.014136 7 1 0 -1.025616 2.807552 -0.132057 8 6 0 -0.697416 0.732649 0.092260 9 1 0 -1.078996 -0.270944 0.215040 10 1 0 0.381988 0.775989 0.066360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080685 0.000000 3 H 1.080582 1.803506 0.000000 4 C 1.334873 2.134274 2.126907 0.000000 5 H 2.112595 3.098439 2.479414 1.095706 0.000000 6 C 2.490418 2.800862 3.480520 1.467928 2.162860 7 H 3.401167 3.854129 4.285835 2.162831 2.374050 8 C 3.016592 2.824694 4.095072 2.490366 3.401161 9 H 2.824635 2.267953 3.860254 2.800760 3.854060 10 H 4.095076 3.860303 5.173741 3.480489 4.285865 6 7 8 9 10 6 C 0.000000 7 H 1.095690 0.000000 8 C 1.334871 2.112642 0.000000 9 H 2.134263 3.098461 1.080684 0.000000 10 H 2.126912 2.479509 1.080584 1.803511 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 1.508113 -0.508678 0.024142 2 1 0 1.127082 -1.514895 0.125257 3 1 0 2.586760 -0.466327 -0.024677 4 6 0 0.733233 0.576800 -0.032286 5 1 0 1.179858 1.572535 -0.130321 6 6 0 -0.733273 0.576818 0.032288 7 1 0 -1.179842 1.572561 0.130314 8 6 0 -1.508093 -0.508701 -0.024142 9 1 0 -1.126993 -1.514891 -0.125250 10 1 0 -2.586745 -0.466416 0.024665 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7653051 5.8460189 4.5704872 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 70.6917255914 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000021 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468682942128E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 -0.000231410 -0.000343828 -0.000112056 2 1 0.000026471 -0.000028217 -0.000043448 3 1 0.000106450 0.000022695 -0.000004998 4 6 -0.000321426 0.000811826 0.000189282 5 1 0.000185405 -0.000456876 0.000071564 6 6 0.000302441 0.000790281 -0.000236806 7 1 -0.000175753 -0.000459472 -0.000044315 8 6 0.000241215 -0.000332289 0.000132047 9 1 -0.000025790 -0.000026714 0.000045128 10 1 -0.000107603 0.000022594 0.000003604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811826 RMS 0.000286568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488213 RMS 0.000175674 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= -3.23D-05 DEPred=-1.84D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 8.4853D-01 2.8013D-01 Trust test= 1.76D+00 RLast= 9.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00024 0.01520 0.01527 0.02680 0.02681 Eigenvalues --- 0.02681 0.02691 0.12225 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16790 0.21999 0.25333 Eigenvalues --- 0.35061 0.37155 0.37230 0.37230 0.37230 Eigenvalues --- 0.37325 0.45135 0.53930 0.92820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.12570029D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.40932 -3.40932 Iteration 1 RMS(Cart)= 0.11522820 RMS(Int)= 0.13922045 Iteration 2 RMS(Cart)= 0.10924425 RMS(Int)= 0.06956738 Iteration 3 RMS(Cart)= 0.10965505 RMS(Int)= 0.00484665 Iteration 4 RMS(Cart)= 0.00718085 RMS(Int)= 0.00003475 Iteration 5 RMS(Cart)= 0.00002051 RMS(Int)= 0.00003366 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 0.00004 0.00033 0.00054 0.00087 2.04307 R2 2.04200 -0.00011 -0.00066 -0.00107 -0.00173 2.04027 R3 2.52254 0.00035 0.00347 -0.00004 0.00342 2.52597 R4 2.07058 -0.00049 0.00364 0.00470 0.00834 2.07892 R5 2.77398 0.00024 0.00556 0.00548 0.01104 2.78502 R6 2.07055 -0.00048 0.00316 0.00402 0.00718 2.07774 R7 2.52254 0.00035 0.00347 -0.00001 0.00346 2.52601 R8 2.04220 0.00004 0.00031 0.00053 0.00083 2.04303 R9 2.04201 -0.00011 -0.00061 -0.00101 -0.00163 2.04038 A1 1.97433 0.00003 -0.01476 -0.02528 -0.04005 1.93428 A2 2.16087 0.00000 0.00484 0.00841 0.01324 2.17411 A3 2.14798 -0.00003 0.00993 0.01686 0.02677 2.17476 A4 2.10150 0.00009 0.00230 0.00343 0.00568 2.10718 A5 2.18717 -0.00021 -0.01218 -0.01752 -0.02975 2.15742 A6 1.99450 0.00013 0.00986 0.01404 0.02385 2.01836 A7 1.99448 0.00013 0.00991 0.01412 0.02397 2.01845 A8 2.18709 -0.00020 -0.01199 -0.01737 -0.02941 2.15767 A9 2.10161 0.00007 0.00207 0.00320 0.00523 2.10683 A10 2.16085 0.00000 0.00483 0.00844 0.01327 2.17412 A11 2.14799 -0.00003 0.01000 0.01695 0.02695 2.17494 A12 1.97434 0.00003 -0.01484 -0.02541 -0.04026 1.93408 D1 3.13620 -0.00005 -0.00309 -0.01421 -0.01726 3.11895 D2 -0.00044 -0.00002 0.00150 0.00014 0.00161 0.00117 D3 -0.00251 -0.00001 -0.00303 -0.00647 -0.00946 -0.01198 D4 -3.13916 0.00002 0.00157 0.00788 0.00941 -3.12976 D5 2.97999 -0.00014 -0.15811 -0.43612 -0.59423 2.38576 D6 -0.16628 -0.00017 -0.16248 -0.44971 -0.61226 -0.77855 D7 -0.15693 -0.00011 -0.15375 -0.42252 -0.57620 -0.73313 D8 2.97999 -0.00014 -0.15812 -0.43611 -0.59424 2.38575 D9 -0.00044 -0.00002 0.00152 0.00017 0.00166 0.00122 D10 -3.13916 0.00002 0.00161 0.00791 0.00948 -3.12968 D11 3.13620 -0.00005 -0.00308 -0.01417 -0.01721 3.11899 D12 -0.00251 -0.00001 -0.00300 -0.00644 -0.00940 -0.01191 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.888527 0.001800 NO RMS Displacement 0.318812 0.001200 NO Predicted change in Energy=-1.745804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730507 0.752431 -0.144124 2 1 0 -3.393948 -0.188852 -0.555936 3 1 0 -4.798415 0.742116 0.014446 4 6 0 -2.933607 1.792145 0.121708 5 1 0 -3.347355 2.729832 0.521476 6 6 0 -1.479293 1.787307 -0.116928 7 1 0 -1.068690 2.699960 -0.572285 8 6 0 -0.678763 0.768267 0.210926 9 1 0 -1.012027 -0.147658 0.678737 10 1 0 0.389251 0.751971 0.053180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081145 0.000000 3 H 1.079666 1.778922 0.000000 4 C 1.336683 2.143704 2.142796 0.000000 5 H 2.121307 3.111544 2.512702 1.100118 0.000000 6 C 2.477836 2.786366 3.482277 1.473770 2.187595 7 H 3.325877 3.708413 4.253029 2.187160 2.527750 8 C 3.072369 2.979326 4.124417 2.478024 3.326494 9 H 2.979495 2.683219 3.945847 2.786680 3.709237 10 H 4.124480 3.945728 5.187820 3.482534 4.253641 6 7 8 9 10 6 C 0.000000 7 H 1.099491 0.000000 8 C 1.336704 2.120589 0.000000 9 H 2.143714 3.110819 1.081125 0.000000 10 H 2.142969 2.512262 1.079724 1.778829 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 1.532719 -0.479584 0.102178 2 1 0 1.219775 -1.408609 0.558086 3 1 0 2.591547 -0.492929 -0.108499 4 6 0 0.720472 0.550378 -0.155026 5 1 0 1.111116 1.476297 -0.602609 6 6 0 -0.720299 0.550357 0.155098 7 1 0 -1.110802 1.475616 0.602629 8 6 0 -1.532843 -0.479372 -0.102214 9 1 0 -1.220189 -1.408402 -0.558265 10 1 0 -2.591735 -0.492652 0.108442 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1797060 5.6104295 4.6143295 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 70.5233079007 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000026 -0.002752 0.000035 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468884000432E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.001212978 0.001012612 0.000095464 2 1 0.002661416 0.000806015 0.000174202 3 1 0.000019251 0.002790571 0.001056331 4 6 -0.002577543 -0.001970272 -0.002184736 5 1 0.003119485 -0.002716474 -0.001044973 6 6 0.002538176 -0.002019303 0.002410977 7 1 -0.003013083 -0.002378489 0.001071873 8 6 -0.001224687 0.000959708 -0.000135593 9 1 -0.002673401 0.000775600 -0.000214958 10 1 -0.000062591 0.002740032 -0.001228586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119485 RMS 0.001863208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006171087 RMS 0.002396534 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 2.01D-05 DEPred=-1.75D-04 R=-1.15D-01 Trust test=-1.15D-01 RLast= 1.19D+00 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.41159. Iteration 1 RMS(Cart)= 0.10880272 RMS(Int)= 0.01662320 Iteration 2 RMS(Cart)= 0.02553582 RMS(Int)= 0.00028966 Iteration 3 RMS(Cart)= 0.00044329 RMS(Int)= 0.00000811 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00006 -0.00036 0.00000 -0.00036 2.04271 R2 2.04027 0.00011 0.00071 0.00000 0.00071 2.04099 R3 2.52597 -0.00617 -0.00141 0.00000 -0.00141 2.52456 R4 2.07892 -0.00387 -0.00343 0.00000 -0.00343 2.07549 R5 2.78502 -0.00469 -0.00454 0.00000 -0.00454 2.78048 R6 2.07774 -0.00354 -0.00296 0.00000 -0.00296 2.07478 R7 2.52601 -0.00617 -0.00143 0.00000 -0.00143 2.52458 R8 2.04303 0.00007 -0.00034 0.00000 -0.00034 2.04269 R9 2.04038 0.00008 0.00067 0.00000 0.00067 2.04105 A1 1.93428 0.00392 0.01648 0.00000 0.01649 1.95077 A2 2.17411 -0.00175 -0.00545 0.00000 -0.00545 2.16866 A3 2.17476 -0.00217 -0.01102 0.00000 -0.01102 2.16374 A4 2.10718 0.00128 -0.00234 0.00000 -0.00233 2.10486 A5 2.15742 0.00110 0.01224 0.00000 0.01226 2.16967 A6 2.01836 -0.00238 -0.00982 0.00000 -0.00981 2.00855 A7 2.01845 -0.00237 -0.00987 0.00000 -0.00985 2.00860 A8 2.15767 0.00103 0.01211 0.00000 0.01212 2.16979 A9 2.10683 0.00134 -0.00215 0.00000 -0.00214 2.10469 A10 2.17412 -0.00174 -0.00546 0.00000 -0.00546 2.16866 A11 2.17494 -0.00219 -0.01109 0.00000 -0.01109 2.16385 A12 1.93408 0.00393 0.01657 0.00000 0.01657 1.95065 D1 3.11895 0.00034 0.00710 0.00000 0.00709 3.12604 D2 0.00117 0.00009 -0.00066 0.00000 -0.00065 0.00051 D3 -0.01198 0.00013 0.00389 0.00000 0.00389 -0.00809 D4 -3.12976 -0.00013 -0.00387 0.00000 -0.00386 -3.13362 D5 2.38576 0.00003 0.24458 0.00000 0.24457 2.63034 D6 -0.77855 0.00032 0.25200 0.00000 0.25202 -0.52653 D7 -0.73313 -0.00026 0.23716 0.00000 0.23714 -0.49599 D8 2.38575 0.00003 0.24458 0.00000 0.24458 2.63033 D9 0.00122 0.00009 -0.00068 0.00000 -0.00067 0.00054 D10 -3.12968 -0.00013 -0.00390 0.00000 -0.00389 -3.13357 D11 3.11899 0.00034 0.00708 0.00000 0.00708 3.12607 D12 -0.01191 0.00013 0.00387 0.00000 0.00386 -0.00805 Item Value Threshold Converged? Maximum Force 0.006171 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.355122 0.001800 NO RMS Displacement 0.132869 0.001200 NO Predicted change in Energy=-2.429400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.715276 0.736234 -0.096233 2 1 0 -3.348112 -0.243455 -0.368014 3 1 0 -4.789945 0.745724 0.010955 4 6 0 -2.938108 1.808698 0.078586 5 1 0 -3.377277 2.780620 0.340818 6 6 0 -1.474768 1.806492 -0.074860 7 1 0 -1.038888 2.761955 -0.395081 8 6 0 -0.693944 0.749153 0.164122 9 1 0 -1.057773 -0.213638 0.494424 10 1 0 0.380737 0.755737 0.056483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080956 0.000000 3 H 1.080043 1.789127 0.000000 4 C 1.335938 2.139833 2.136303 0.000000 5 H 2.117728 3.106175 2.499049 1.098302 0.000000 6 C 2.483101 2.792425 3.481809 1.471365 2.177443 7 H 3.369853 3.790216 4.277906 2.177176 2.451521 8 C 3.032557 2.883235 4.098865 2.483188 3.370216 9 H 2.883306 2.447517 3.883713 2.792566 3.790683 10 H 4.098905 3.883670 5.170892 3.481946 4.278278 6 7 8 9 10 6 C 0.000000 7 H 1.097926 0.000000 8 C 1.335950 2.117325 0.000000 9 H 2.139835 3.105758 1.080943 0.000000 10 H 2.136406 2.498831 1.080078 1.789075 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 1.514450 -0.497272 0.073711 2 1 0 1.160400 -1.468941 0.388312 3 1 0 2.584338 -0.489247 -0.073834 4 6 0 0.728334 0.568169 -0.104020 5 1 0 1.154716 1.532480 -0.411542 6 6 0 -0.728245 0.568178 0.104049 7 1 0 -1.154505 1.532127 0.411533 8 6 0 -1.514520 -0.497153 -0.073723 9 1 0 -1.160616 -1.468849 -0.388362 10 1 0 -2.584447 -0.489098 0.073791 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8178687 5.7633326 4.5995340 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 70.6205930469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000737 0.000022 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000018 0.002415 -0.000013 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467121819634E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 0.000387585 0.000308804 -0.000072559 2 1 0.001491418 0.000517398 -0.000044799 3 1 0.000030307 0.001726558 0.000393395 4 6 -0.001119617 -0.000720118 -0.000619899 5 1 0.001926934 -0.001864646 -0.000352580 6 6 0.001083621 -0.000801190 0.000709526 7 1 -0.001854736 -0.001672366 0.000407632 8 6 -0.000390484 0.000286916 0.000062007 9 1 -0.001498514 0.000507781 0.000016851 10 1 -0.000056516 0.001710863 -0.000499576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926934 RMS 0.000999949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196147 RMS 0.001369220 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.01522 0.01531 0.02681 0.02681 Eigenvalues --- 0.02682 0.02711 0.12653 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.17601 0.22000 0.27602 Eigenvalues --- 0.35772 0.36504 0.37230 0.37230 0.37230 Eigenvalues --- 0.37270 0.39821 0.53930 1.20485 RFO step: Lambda=-1.36770155D-04 EMin= 2.46251031D-04 Quartic linear search produced a step of -0.00625. Iteration 1 RMS(Cart)= 0.08773092 RMS(Int)= 0.00337178 Iteration 2 RMS(Cart)= 0.00502181 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04271 0.00005 0.00000 0.00024 0.00024 2.04295 R2 2.04099 0.00002 0.00001 -0.00093 -0.00093 2.04006 R3 2.52456 -0.00320 -0.00001 0.00128 0.00126 2.52582 R4 2.07549 -0.00250 -0.00003 -0.00375 -0.00379 2.07170 R5 2.78048 -0.00277 -0.00004 0.00006 0.00002 2.78050 R6 2.07478 -0.00231 -0.00003 -0.00373 -0.00376 2.07102 R7 2.52458 -0.00320 -0.00001 0.00128 0.00127 2.52584 R8 2.04269 0.00006 0.00000 0.00025 0.00024 2.04293 R9 2.04105 0.00000 0.00001 -0.00094 -0.00093 2.04012 A1 1.95077 0.00228 0.00015 0.00172 0.00187 1.95264 A2 2.16866 -0.00094 -0.00005 -0.00186 -0.00191 2.16675 A3 2.16374 -0.00133 -0.00010 0.00014 0.00005 2.16379 A4 2.10486 0.00062 -0.00002 0.00614 0.00612 2.11098 A5 2.16967 0.00081 0.00011 -0.00968 -0.00957 2.16010 A6 2.00855 -0.00143 -0.00009 0.00354 0.00345 2.01200 A7 2.00860 -0.00142 -0.00009 0.00360 0.00351 2.01211 A8 2.16979 0.00077 0.00011 -0.00951 -0.00940 2.16039 A9 2.10469 0.00065 -0.00002 0.00591 0.00589 2.11058 A10 2.16866 -0.00094 -0.00005 -0.00185 -0.00190 2.16676 A11 2.16385 -0.00135 -0.00010 0.00014 0.00004 2.16389 A12 1.95065 0.00229 0.00015 0.00172 0.00186 1.95251 D1 3.12604 0.00000 0.00006 0.00011 0.00017 3.12621 D2 0.00051 -0.00003 -0.00001 0.00036 0.00035 0.00086 D3 -0.00809 0.00003 0.00003 -0.00105 -0.00102 -0.00911 D4 -3.13362 0.00000 -0.00003 -0.00081 -0.00084 -3.13446 D5 2.63034 -0.00020 0.00218 -0.16644 -0.16426 2.46608 D6 -0.52653 -0.00015 0.00225 -0.16664 -0.16439 -0.69092 D7 -0.49599 -0.00025 0.00212 -0.16624 -0.16412 -0.66011 D8 2.63033 -0.00020 0.00218 -0.16643 -0.16425 2.46608 D9 0.00054 -0.00003 -0.00001 0.00034 0.00033 0.00088 D10 -3.13357 -0.00001 -0.00003 -0.00082 -0.00085 -3.13442 D11 3.12607 0.00000 0.00006 0.00010 0.00017 3.12623 D12 -0.00805 0.00003 0.00003 -0.00105 -0.00102 -0.00907 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.237035 0.001800 NO RMS Displacement 0.087907 0.001200 NO Predicted change in Energy=-7.465883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721703 0.744664 -0.129436 2 1 0 -3.365616 -0.208980 -0.493447 3 1 0 -4.791407 0.745738 0.016043 4 6 0 -2.934760 1.799028 0.106267 5 1 0 -3.354254 2.747324 0.462119 6 6 0 -1.478184 1.795092 -0.101878 7 1 0 -1.061735 2.721204 -0.514145 8 6 0 -0.687562 0.759577 0.196751 9 1 0 -1.040307 -0.171642 0.617604 10 1 0 0.382173 0.755514 0.051322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081082 0.000000 3 H 1.079552 1.789957 0.000000 4 C 1.336607 2.139484 2.136516 0.000000 5 H 2.120284 3.106923 2.504145 1.096299 0.000000 6 C 2.477405 2.780653 3.477427 1.471378 2.178182 7 H 3.336187 3.727502 4.253707 2.177967 2.491870 8 C 3.051660 2.930264 4.107845 2.477608 3.336585 9 H 2.930455 2.577381 3.908223 2.780999 3.728121 10 H 4.107869 3.908062 5.173710 3.477640 4.254051 6 7 8 9 10 6 C 0.000000 7 H 1.095936 0.000000 8 C 1.336619 2.119754 0.000000 9 H 2.139493 3.106424 1.081071 0.000000 10 H 2.136614 2.503709 1.079583 1.789900 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 1.522859 -0.487497 0.094260 2 1 0 1.186471 -1.430341 0.502459 3 1 0 2.584870 -0.489060 -0.099553 4 6 0 0.722905 0.558024 -0.136995 5 1 0 1.123020 1.495871 -0.539762 6 6 0 -0.722733 0.557982 0.137023 7 1 0 -1.122847 1.495394 0.539819 8 6 0 -1.522971 -0.487326 -0.094277 9 1 0 -1.186868 -1.430205 -0.502604 10 1 0 -2.585006 -0.488753 0.099577 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0117096 5.6892640 4.6225554 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 70.6042738730 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000008 -0.001296 0.000009 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.466243577478E-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 0.001144889 0.001467732 0.000409333 2 1 0.001484002 0.000581090 0.000003105 3 1 -0.000135407 0.001652980 0.000446999 4 6 -0.002206643 -0.002581224 -0.001327557 5 1 0.001650334 -0.001166155 -0.000430153 6 6 0.002209496 -0.002592815 0.001535540 7 1 -0.001597703 -0.000966848 0.000425702 8 6 -0.001167825 0.001401522 -0.000479125 9 1 -0.001491561 0.000569233 -0.000034298 10 1 0.000110419 0.001634485 -0.000549547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592815 RMS 0.001334296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539739 RMS 0.001513074 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.78D-05 DEPred=-7.47D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 4.2426D-01 9.8703D-01 Trust test= 1.18D+00 RLast= 3.29D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.01524 0.01591 0.02681 0.02681 Eigenvalues --- 0.02703 0.02778 0.08709 0.15535 0.15999 Eigenvalues --- 0.16000 0.16000 0.16090 0.21999 0.25687 Eigenvalues --- 0.35149 0.37099 0.37230 0.37230 0.37230 Eigenvalues --- 0.37437 0.39484 0.53930 0.83067 RFO step: Lambda=-2.70901658D-04 EMin= 8.31119258D-04 Quartic linear search produced a step of 0.23141. Iteration 1 RMS(Cart)= 0.02392045 RMS(Int)= 0.00025156 Iteration 2 RMS(Cart)= 0.00031946 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04295 -0.00002 0.00006 -0.00006 0.00000 2.04295 R2 2.04006 0.00020 -0.00021 0.00031 0.00010 2.04016 R3 2.52582 -0.00454 0.00029 -0.00364 -0.00335 2.52247 R4 2.07170 -0.00178 -0.00088 -0.00761 -0.00849 2.06322 R5 2.78050 -0.00204 0.00001 -0.00246 -0.00245 2.77805 R6 2.07102 -0.00158 -0.00087 -0.00692 -0.00779 2.06323 R7 2.52584 -0.00454 0.00029 -0.00366 -0.00337 2.52247 R8 2.04293 -0.00002 0.00006 -0.00004 0.00002 2.04295 R9 2.04012 0.00018 -0.00022 0.00025 0.00004 2.04015 A1 1.95264 0.00224 0.00043 0.02349 0.02392 1.97656 A2 2.16675 -0.00101 -0.00044 -0.01078 -0.01122 2.15553 A3 2.16379 -0.00123 0.00001 -0.01273 -0.01273 2.15106 A4 2.11098 0.00046 0.00142 0.00773 0.00914 2.12012 A5 2.16010 0.00124 -0.00222 0.00223 0.00002 2.16012 A6 2.01200 -0.00169 0.00080 -0.01000 -0.00920 2.00280 A7 2.01211 -0.00169 0.00081 -0.01003 -0.00922 2.00289 A8 2.16039 0.00118 -0.00218 0.00211 -0.00006 2.16033 A9 2.11058 0.00051 0.00136 0.00788 0.00924 2.11982 A10 2.16676 -0.00101 -0.00044 -0.01078 -0.01122 2.15555 A11 2.16389 -0.00125 0.00001 -0.01284 -0.01283 2.15106 A12 1.95251 0.00225 0.00043 0.02360 0.02403 1.97654 D1 3.12621 0.00002 0.00004 -0.00087 -0.00083 3.12538 D2 0.00086 0.00001 0.00008 0.00207 0.00215 0.00302 D3 -0.00911 0.00010 -0.00024 0.00316 0.00292 -0.00619 D4 -3.13446 0.00009 -0.00019 0.00609 0.00590 -3.12856 D5 2.46608 -0.00007 -0.03801 -0.00179 -0.03980 2.42628 D6 -0.69092 -0.00005 -0.03804 -0.00442 -0.04244 -0.73336 D7 -0.66011 -0.00010 -0.03798 0.00085 -0.03715 -0.69726 D8 2.46608 -0.00007 -0.03801 -0.00178 -0.03979 2.42629 D9 0.00088 0.00001 0.00008 0.00202 0.00210 0.00298 D10 -3.13442 0.00008 -0.00020 0.00603 0.00584 -3.12859 D11 3.12623 0.00002 0.00004 -0.00091 -0.00087 3.12536 D12 -0.00907 0.00010 -0.00024 0.00311 0.00286 -0.00620 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.055683 0.001800 NO RMS Displacement 0.023964 0.001200 NO Predicted change in Energy=-1.403802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.724709 0.744232 -0.137475 2 1 0 -3.363550 -0.199026 -0.522913 3 1 0 -4.793092 0.760474 0.016929 4 6 0 -2.933124 1.789441 0.112957 5 1 0 -3.335667 2.732388 0.488264 6 6 0 -1.479743 1.785132 -0.107949 7 1 0 -1.080126 2.705012 -0.539439 8 6 0 -0.684583 0.759620 0.204834 9 1 0 -1.042496 -0.159937 0.646475 10 1 0 0.383736 0.770184 0.049518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081080 0.000000 3 H 1.079605 1.804345 0.000000 4 C 1.334835 2.131572 2.127787 0.000000 5 H 2.120299 3.101039 2.496936 1.091809 0.000000 6 C 2.474716 2.767275 3.470418 1.470079 2.167306 7 H 3.316633 3.694285 4.228107 2.167370 2.478788 8 C 3.059375 2.936917 4.112803 2.474854 3.316683 9 H 2.937068 2.599286 3.912857 2.767524 3.694483 10 H 4.112780 3.912697 5.176939 3.470514 4.228085 6 7 8 9 10 6 C 0.000000 7 H 1.091813 0.000000 8 C 1.334836 2.120128 0.000000 9 H 2.131581 3.100926 1.081080 0.000000 10 H 2.127785 2.496662 1.079602 1.804334 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 1.526487 -0.484317 0.098473 2 1 0 1.187042 -1.416140 0.528841 3 1 0 2.586230 -0.470969 -0.107227 4 6 0 0.720635 0.551575 -0.145075 5 1 0 1.101902 1.483461 -0.567295 6 6 0 -0.720530 0.551523 0.145062 7 1 0 -1.101937 1.483313 0.567377 8 6 0 -1.526542 -0.484248 -0.098474 9 1 0 -1.187276 -1.416091 -0.528942 10 1 0 -2.586261 -0.470775 0.107330 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2234628 5.6700389 4.6363547 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 70.6600763494 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000579 -0.000015 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464784030867E-01 A.U. after 11 cycles NFock= 10 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 0.000348194 0.001149734 0.000202773 2 1 0.000038532 0.000018668 0.000094654 3 1 -0.000222243 0.000023713 0.000092582 4 6 -0.000872476 -0.001815345 -0.001342950 5 1 -0.000070281 0.000599239 0.000439893 6 6 0.000914062 -0.001712648 0.001443493 7 1 0.000051813 0.000585464 -0.000478622 8 6 -0.000371003 0.001118810 -0.000261569 9 1 -0.000039479 0.000012684 -0.000095991 10 1 0.000222882 0.000019680 -0.000094261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815345 RMS 0.000728603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151194 RMS 0.000496197 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 Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.46D-04 DEPred=-1.40D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 7.1352D-01 2.7938D-01 Trust test= 1.04D+00 RLast= 9.31D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01536 0.01612 0.02681 0.02682 Eigenvalues --- 0.02705 0.02793 0.09229 0.15078 0.15999 Eigenvalues --- 0.16000 0.16000 0.16088 0.21999 0.25047 Eigenvalues --- 0.35054 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37375 0.43350 0.53930 0.78264 RFO step: Lambda=-3.45008121D-05 EMin= 8.53169712D-04 Quartic linear search produced a step of 0.05029. Iteration 1 RMS(Cart)= 0.01752641 RMS(Int)= 0.00013682 Iteration 2 RMS(Cart)= 0.00014975 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04295 -0.00004 0.00000 0.00011 0.00011 2.04306 R2 2.04016 0.00023 0.00001 0.00067 0.00068 2.04084 R3 2.52247 -0.00110 -0.00017 -0.00190 -0.00207 2.52040 R4 2.06322 0.00069 -0.00043 0.00206 0.00163 2.06485 R5 2.77805 0.00069 -0.00012 0.00137 0.00125 2.77929 R6 2.06323 0.00070 -0.00039 0.00206 0.00167 2.06489 R7 2.52247 -0.00110 -0.00017 -0.00190 -0.00207 2.52040 R8 2.04295 -0.00004 0.00000 0.00011 0.00011 2.04306 R9 2.04015 0.00023 0.00000 0.00068 0.00068 2.04083 A1 1.97656 0.00005 0.00120 -0.00031 0.00088 1.97744 A2 2.15553 -0.00003 -0.00056 -0.00027 -0.00084 2.15469 A3 2.15106 -0.00002 -0.00064 0.00063 -0.00001 2.15105 A4 2.12012 -0.00040 0.00046 0.00044 0.00088 2.12100 A5 2.16012 0.00115 0.00000 0.00309 0.00308 2.16319 A6 2.00280 -0.00075 -0.00046 -0.00337 -0.00385 1.99895 A7 2.00289 -0.00076 -0.00046 -0.00343 -0.00391 1.99898 A8 2.16033 0.00112 0.00000 0.00295 0.00293 2.16326 A9 2.11982 -0.00036 0.00046 0.00064 0.00109 2.12091 A10 2.15555 -0.00003 -0.00056 -0.00028 -0.00084 2.15470 A11 2.15106 -0.00002 -0.00065 0.00063 -0.00002 2.15104 A12 1.97654 0.00006 0.00121 -0.00031 0.00089 1.97744 D1 3.12538 0.00014 -0.00004 0.00944 0.00941 3.13479 D2 0.00302 0.00001 0.00011 -0.00071 -0.00061 0.00241 D3 -0.00619 0.00002 0.00015 0.00294 0.00309 -0.00310 D4 -3.12856 -0.00010 0.00030 -0.00721 -0.00692 -3.13548 D5 2.42628 -0.00006 -0.00200 -0.03243 -0.03443 2.39185 D6 -0.73336 0.00005 -0.00213 -0.02286 -0.02501 -0.75837 D7 -0.69726 -0.00018 -0.00187 -0.04200 -0.04385 -0.74111 D8 2.42629 -0.00006 -0.00200 -0.03243 -0.03443 2.39185 D9 0.00298 0.00001 0.00011 -0.00070 -0.00060 0.00238 D10 -3.12859 -0.00010 0.00029 -0.00720 -0.00692 -3.13550 D11 3.12536 0.00014 -0.00004 0.00945 0.00941 3.13477 D12 -0.00620 0.00002 0.00014 0.00294 0.00309 -0.00311 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.042973 0.001800 NO RMS Displacement 0.017528 0.001200 NO Predicted change in Energy=-1.769469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.729796 0.747270 -0.146146 2 1 0 -3.373393 -0.192567 -0.544328 3 1 0 -4.797189 0.764656 0.017230 4 6 0 -2.933210 1.784789 0.114362 5 1 0 -3.328442 2.723084 0.511004 6 6 0 -1.479554 1.780459 -0.109108 7 1 0 -1.087351 2.694465 -0.561602 8 6 0 -0.679500 0.763199 0.213314 9 1 0 -1.032757 -0.152138 0.667442 10 1 0 0.387836 0.774303 0.049033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081140 0.000000 3 H 1.079964 1.805220 0.000000 4 C 1.333739 2.130157 2.127093 0.000000 5 H 2.120559 3.101091 2.497293 1.092671 0.000000 6 C 2.476376 2.769273 3.471962 1.470739 2.165980 7 H 3.308578 3.682559 4.221624 2.166018 2.484713 8 C 3.071445 2.957122 4.122356 2.476418 3.308574 9 H 2.957174 2.636019 3.928643 2.769351 3.682600 10 H 4.122344 3.928582 5.185132 3.471987 4.221598 6 7 8 9 10 6 C 0.000000 7 H 1.092695 0.000000 8 C 1.333739 2.120524 0.000000 9 H 2.130161 3.101076 1.081141 0.000000 10 H 2.127088 2.497213 1.079962 1.805216 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 1.532335 -0.480530 0.101834 2 1 0 1.199690 -1.408538 0.545695 3 1 0 2.589956 -0.466296 -0.116240 4 6 0 0.720196 0.547345 -0.148694 5 1 0 1.091702 1.473923 -0.592953 6 6 0 -0.720164 0.547328 0.148687 7 1 0 -1.091725 1.473894 0.592983 8 6 0 -1.532350 -0.480512 -0.101833 9 1 0 -1.199764 -1.408523 -0.545732 10 1 0 -2.589959 -0.466242 0.116287 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3713551 5.6314911 4.6294723 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 70.6396500231 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000590 -0.000009 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464601079728E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056135 0.000173575 0.000292376 2 1 -0.000059635 0.000031267 -0.000095253 3 1 -0.000100422 0.000037916 -0.000158157 4 6 0.000058811 -0.000659854 0.000070408 5 1 -0.000122856 0.000419241 0.000022034 6 6 -0.000042015 -0.000651522 -0.000036571 7 1 0.000112053 0.000412233 -0.000043841 8 6 0.000049518 0.000152209 -0.000299446 9 1 0.000059157 0.000037208 0.000092721 10 1 0.000101524 0.000047727 0.000155728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659854 RMS 0.000229614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582510 RMS 0.000228202 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 6 7 8 9 10 DE= -1.83D-05 DEPred=-1.77D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 7.1352D-01 2.1802D-01 Trust test= 1.03D+00 RLast= 7.27D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00082 0.01539 0.01988 0.02654 0.02681 Eigenvalues --- 0.02681 0.03892 0.08944 0.13266 0.16000 Eigenvalues --- 0.16000 0.16000 0.16094 0.20472 0.22002 Eigenvalues --- 0.34945 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37294 0.39388 0.53930 0.79697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.53445663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04526 -0.04526 Iteration 1 RMS(Cart)= 0.01283362 RMS(Int)= 0.00005680 Iteration 2 RMS(Cart)= 0.00008900 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 -0.00001 0.00001 0.00009 0.00009 2.04315 R2 2.04084 0.00008 0.00003 0.00042 0.00045 2.04129 R3 2.52040 -0.00007 -0.00009 -0.00084 -0.00094 2.51946 R4 2.06485 0.00041 0.00007 0.00123 0.00131 2.06616 R5 2.77929 0.00030 0.00006 0.00036 0.00041 2.77971 R6 2.06489 0.00040 0.00008 0.00124 0.00132 2.06621 R7 2.52040 -0.00007 -0.00009 -0.00085 -0.00094 2.51946 R8 2.04306 -0.00001 0.00001 0.00009 0.00009 2.04315 R9 2.04083 0.00008 0.00003 0.00042 0.00045 2.04128 A1 1.97744 -0.00005 0.00004 0.00090 0.00093 1.97837 A2 2.15469 0.00004 -0.00004 -0.00055 -0.00060 2.15410 A3 2.15105 0.00000 0.00000 -0.00036 -0.00036 2.15069 A4 2.12100 -0.00024 0.00004 0.00043 0.00047 2.12147 A5 2.16319 0.00058 0.00014 0.00272 0.00285 2.16605 A6 1.99895 -0.00034 -0.00017 -0.00320 -0.00338 1.99558 A7 1.99898 -0.00035 -0.00018 -0.00324 -0.00342 1.99556 A8 2.16326 0.00057 0.00013 0.00264 0.00276 2.16602 A9 2.12091 -0.00023 0.00005 0.00056 0.00060 2.12151 A10 2.15470 0.00004 -0.00004 -0.00056 -0.00060 2.15410 A11 2.15104 0.00000 0.00000 -0.00036 -0.00036 2.15068 A12 1.97744 -0.00005 0.00004 0.00091 0.00094 1.97838 D1 3.13479 -0.00018 0.00043 -0.00380 -0.00338 3.13141 D2 0.00241 0.00000 -0.00003 0.00256 0.00253 0.00494 D3 -0.00310 0.00006 0.00014 0.00122 0.00136 -0.00173 D4 -3.13548 0.00024 -0.00031 0.00759 0.00727 -3.12820 D5 2.39185 -0.00003 -0.00156 -0.01740 -0.01896 2.37289 D6 -0.75837 -0.00020 -0.00113 -0.02336 -0.02448 -0.78285 D7 -0.74111 0.00015 -0.00199 -0.01146 -0.01345 -0.75456 D8 2.39185 -0.00003 -0.00156 -0.01741 -0.01897 2.37288 D9 0.00238 0.00000 -0.00003 0.00258 0.00255 0.00493 D10 -3.13550 0.00024 -0.00031 0.00760 0.00729 -3.12821 D11 3.13477 -0.00018 0.00043 -0.00379 -0.00337 3.13140 D12 -0.00311 0.00006 0.00014 0.00123 0.00137 -0.00174 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.027058 0.001800 NO RMS Displacement 0.012868 0.001200 NO Predicted change in Energy=-7.662000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.735400 0.748515 -0.149475 2 1 0 -3.384856 -0.188859 -0.558646 3 1 0 -4.802819 0.771589 0.014601 4 6 0 -2.932706 1.778836 0.118215 5 1 0 -3.321672 2.716948 0.523303 6 6 0 -1.479982 1.774315 -0.112622 7 1 0 -1.094123 2.687655 -0.573525 8 6 0 -0.673893 0.764667 0.216566 9 1 0 -1.021361 -0.147519 0.681491 10 1 0 0.393458 0.781372 0.051292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081190 0.000000 3 H 1.080202 1.806015 0.000000 4 C 1.333243 2.129414 2.126642 0.000000 5 H 2.120973 3.101342 2.497398 1.093363 0.000000 6 C 2.478011 2.771559 3.473168 1.470957 2.164435 7 H 3.304002 3.677229 4.215641 2.164450 2.483115 8 C 3.083354 2.976489 4.133869 2.477993 3.303970 9 H 2.976474 2.669412 3.948282 2.771528 3.677176 10 H 4.133867 3.948295 5.196416 3.473151 4.215617 6 7 8 9 10 6 C 0.000000 7 H 1.093393 0.000000 8 C 1.333241 2.121019 0.000000 9 H 2.129412 3.101382 1.081191 0.000000 10 H 2.126635 2.497440 1.080200 1.806018 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 1.538257 -0.477593 0.102708 2 1 0 1.212655 -1.402796 0.557631 3 1 0 2.595546 -0.457687 -0.117700 4 6 0 0.719308 0.542848 -0.153343 5 1 0 1.083490 1.468976 -0.606225 6 6 0 -0.719323 0.542852 0.153340 7 1 0 -1.083500 1.469020 0.606217 8 6 0 -1.538248 -0.477606 -0.102706 9 1 0 -1.212623 -1.402805 -0.557621 10 1 0 -2.595535 -0.457714 0.117700 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5207337 5.5948354 4.6197829 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 70.6158180190 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000575 -0.000005 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464530445764E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000181899 -0.000067716 -0.000041005 2 1 -0.000093460 -0.000022108 0.000027063 3 1 0.000033682 -0.000091727 -0.000016132 4 6 0.000282400 0.000064918 -0.000094653 5 1 -0.000140571 0.000117115 0.000090210 6 6 -0.000283389 0.000079125 0.000085386 7 1 0.000136860 0.000097354 -0.000090469 8 6 0.000184605 -0.000062198 0.000043671 9 1 0.000093810 -0.000023424 -0.000026035 10 1 -0.000032038 -0.000091339 0.000021963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283389 RMS 0.000113085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292749 RMS 0.000103876 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 6 7 8 9 10 11 DE= -7.06D-06 DEPred=-7.66D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 7.1352D-01 1.2345D-01 Trust test= 9.22D-01 RLast= 4.12D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00088 0.01541 0.02000 0.02646 0.02681 Eigenvalues --- 0.02682 0.04230 0.09197 0.12537 0.15999 Eigenvalues --- 0.16000 0.16000 0.16089 0.18297 0.22000 Eigenvalues --- 0.34958 0.37141 0.37230 0.37230 0.37230 Eigenvalues --- 0.37558 0.38565 0.53930 0.80419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.20460427D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92976 0.09278 -0.02254 Iteration 1 RMS(Cart)= 0.00235135 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04315 -0.00002 0.00000 -0.00005 -0.00005 2.04310 R2 2.04129 -0.00004 -0.00002 -0.00006 -0.00007 2.04121 R3 2.51946 0.00029 0.00002 0.00027 0.00028 2.51975 R4 2.06616 0.00018 -0.00006 0.00074 0.00069 2.06684 R5 2.77971 0.00009 0.00000 -0.00015 -0.00016 2.77955 R6 2.06621 0.00017 -0.00006 0.00069 0.00063 2.06685 R7 2.51946 0.00029 0.00002 0.00027 0.00029 2.51975 R8 2.04315 -0.00002 0.00000 -0.00005 -0.00005 2.04310 R9 2.04128 -0.00004 -0.00002 -0.00005 -0.00007 2.04121 A1 1.97837 -0.00013 -0.00005 -0.00132 -0.00137 1.97701 A2 2.15410 0.00007 0.00002 0.00070 0.00073 2.15482 A3 2.15069 0.00006 0.00003 0.00062 0.00064 2.15133 A4 2.12147 -0.00013 -0.00001 -0.00095 -0.00097 2.12051 A5 2.16605 0.00009 -0.00013 0.00072 0.00059 2.16664 A6 1.99558 0.00004 0.00015 0.00023 0.00038 1.99596 A7 1.99556 0.00004 0.00015 0.00023 0.00039 1.99595 A8 2.16602 0.00010 -0.00013 0.00073 0.00060 2.16663 A9 2.12151 -0.00014 -0.00002 -0.00097 -0.00098 2.12053 A10 2.15410 0.00007 0.00002 0.00070 0.00073 2.15482 A11 2.15068 0.00006 0.00003 0.00062 0.00065 2.15133 A12 1.97838 -0.00013 -0.00005 -0.00133 -0.00137 1.97701 D1 3.13141 0.00003 0.00045 0.00022 0.00067 3.13208 D2 0.00494 0.00001 -0.00019 0.00015 -0.00004 0.00490 D3 -0.00173 -0.00001 -0.00003 -0.00001 -0.00003 -0.00176 D4 -3.12820 -0.00003 -0.00067 -0.00008 -0.00074 -3.12895 D5 2.37289 0.00000 0.00056 0.00340 0.00395 2.37684 D6 -0.78285 0.00002 0.00116 0.00345 0.00461 -0.77824 D7 -0.75456 -0.00002 -0.00004 0.00334 0.00330 -0.75126 D8 2.37288 0.00000 0.00056 0.00340 0.00396 2.37684 D9 0.00493 0.00001 -0.00019 0.00016 -0.00003 0.00490 D10 -3.12821 -0.00003 -0.00067 -0.00007 -0.00074 -3.12895 D11 3.13140 0.00003 0.00045 0.00023 0.00068 3.13208 D12 -0.00174 -0.00001 -0.00003 0.00000 -0.00002 -0.00177 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.006022 0.001800 NO RMS Displacement 0.002351 0.001200 NO Predicted change in Energy=-7.109459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.735477 0.748447 -0.148853 2 1 0 -3.385397 -0.190186 -0.555460 3 1 0 -4.802985 0.771185 0.014433 4 6 0 -2.932815 1.779393 0.117273 5 1 0 -3.323080 2.718200 0.520478 6 6 0 -1.479882 1.774924 -0.111715 7 1 0 -1.092727 2.689046 -0.570773 8 6 0 -0.673814 0.764563 0.215947 9 1 0 -1.020806 -0.149036 0.678385 10 1 0 0.393629 0.780983 0.051485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081164 0.000000 3 H 1.080163 1.805150 0.000000 4 C 1.333394 2.129939 2.127110 0.000000 5 H 2.120849 3.101649 2.497412 1.093727 0.000000 6 C 2.478456 2.773005 3.473676 1.470874 2.164906 7 H 3.305764 3.680564 4.217426 2.164903 2.483175 8 C 3.083362 2.976457 4.134091 2.478448 3.305760 9 H 2.976447 2.667462 3.948736 2.772988 3.680549 10 H 4.134092 3.948746 5.196756 3.473670 4.217427 6 7 8 9 10 6 C 0.000000 7 H 1.093729 0.000000 8 C 1.333393 2.120862 0.000000 9 H 2.129937 3.101658 1.081164 0.000000 10 H 2.127110 2.497432 1.080164 1.805151 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 1.538287 -0.477849 0.102269 2 1 0 1.212961 -1.404388 0.554603 3 1 0 2.595734 -0.458257 -0.117217 4 6 0 0.719484 0.543266 -0.152337 5 1 0 1.085116 1.470148 -0.603381 6 6 0 -0.719490 0.543269 0.152337 7 1 0 -1.085113 1.470160 0.603376 8 6 0 -1.538283 -0.477853 -0.102269 9 1 0 -1.212946 -1.404390 -0.554598 10 1 0 -2.595732 -0.458270 0.117213 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5115661 5.5951135 4.6175685 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 70.6109620185 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522749883E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000052185 -0.000027562 0.000001956 2 1 -0.000003350 0.000011881 0.000002547 3 1 0.000022349 0.000004767 -0.000003160 4 6 0.000082493 0.000011451 -0.000009752 5 1 -0.000030489 -0.000000181 0.000004878 6 6 -0.000084837 0.000012259 0.000008855 7 1 0.000031256 -0.000002168 -0.000004196 8 6 0.000053789 -0.000026894 -0.000000899 9 1 0.000003399 0.000011577 -0.000003197 10 1 -0.000022425 0.000004870 0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084837 RMS 0.000028808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041913 RMS 0.000016243 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 6 7 8 9 10 11 12 DE= -7.70D-07 DEPred=-7.11D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.66D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00087 0.01540 0.02004 0.02658 0.02681 Eigenvalues --- 0.02682 0.04384 0.09322 0.13252 0.15999 Eigenvalues --- 0.16000 0.16000 0.16069 0.16567 0.21999 Eigenvalues --- 0.34986 0.36937 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.39400 0.53930 0.79551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.81341268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10452 -0.09565 -0.01420 0.00533 Iteration 1 RMS(Cart)= 0.00019205 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04310 -0.00001 0.00000 -0.00003 -0.00004 2.04307 R2 2.04121 -0.00002 -0.00001 -0.00006 -0.00007 2.04115 R3 2.51975 0.00003 0.00003 0.00002 0.00005 2.51980 R4 2.06684 0.00001 0.00007 -0.00001 0.00007 2.06691 R5 2.77955 -0.00002 -0.00002 -0.00008 -0.00009 2.77946 R6 2.06685 0.00001 0.00007 -0.00001 0.00006 2.06691 R7 2.51975 0.00003 0.00003 0.00002 0.00005 2.51980 R8 2.04310 -0.00001 -0.00001 -0.00003 -0.00004 2.04307 R9 2.04121 -0.00002 -0.00001 -0.00006 -0.00007 2.04115 A1 1.97701 0.00000 -0.00014 0.00012 -0.00002 1.97699 A2 2.15482 0.00000 0.00008 -0.00004 0.00003 2.15486 A3 2.15133 -0.00001 0.00006 -0.00008 -0.00002 2.15131 A4 2.12051 -0.00004 -0.00010 -0.00017 -0.00027 2.12023 A5 2.16664 0.00002 0.00007 0.00005 0.00012 2.16676 A6 1.99596 0.00002 0.00003 0.00012 0.00015 1.99611 A7 1.99595 0.00002 0.00003 0.00013 0.00016 1.99611 A8 2.16663 0.00002 0.00007 0.00006 0.00013 2.16676 A9 2.12053 -0.00004 -0.00010 -0.00018 -0.00029 2.12024 A10 2.15482 0.00000 0.00008 -0.00004 0.00004 2.15486 A11 2.15133 -0.00001 0.00006 -0.00008 -0.00002 2.15131 A12 1.97701 0.00000 -0.00014 0.00012 -0.00002 1.97699 D1 3.13208 0.00000 -0.00001 -0.00002 -0.00003 3.13205 D2 0.00490 0.00000 0.00002 -0.00008 -0.00006 0.00484 D3 -0.00176 0.00000 -0.00001 0.00007 0.00006 -0.00170 D4 -3.12895 0.00000 0.00002 0.00001 0.00003 -3.12892 D5 2.37684 0.00000 0.00043 -0.00025 0.00018 2.37702 D6 -0.77824 0.00000 0.00040 -0.00019 0.00021 -0.77803 D7 -0.75126 0.00000 0.00046 -0.00030 0.00015 -0.75111 D8 2.37684 0.00000 0.00043 -0.00025 0.00018 2.37702 D9 0.00490 0.00000 0.00002 -0.00008 -0.00006 0.00484 D10 -3.12895 0.00000 0.00002 0.00001 0.00003 -3.12891 D11 3.13208 0.00000 -0.00001 -0.00002 -0.00003 3.13205 D12 -0.00177 0.00000 -0.00001 0.00007 0.00007 -0.00170 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-2.218830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4709 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2742 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4624 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4961 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1392 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.36 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3596 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1385 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4972 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4622 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2622 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2743 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4549 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2806 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1011 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2754 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1828 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5901 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0443 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1828 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2806 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2755 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4549 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.735477 0.748447 -0.148853 2 1 0 -3.385397 -0.190186 -0.555460 3 1 0 -4.802985 0.771185 0.014433 4 6 0 -2.932815 1.779393 0.117273 5 1 0 -3.323080 2.718200 0.520478 6 6 0 -1.479882 1.774924 -0.111715 7 1 0 -1.092727 2.689046 -0.570773 8 6 0 -0.673814 0.764563 0.215947 9 1 0 -1.020806 -0.149036 0.678385 10 1 0 0.393629 0.780983 0.051485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081164 0.000000 3 H 1.080163 1.805150 0.000000 4 C 1.333394 2.129939 2.127110 0.000000 5 H 2.120849 3.101649 2.497412 1.093727 0.000000 6 C 2.478456 2.773005 3.473676 1.470874 2.164906 7 H 3.305764 3.680564 4.217426 2.164903 2.483175 8 C 3.083362 2.976457 4.134091 2.478448 3.305760 9 H 2.976447 2.667462 3.948736 2.772988 3.680549 10 H 4.134092 3.948746 5.196756 3.473670 4.217427 6 7 8 9 10 6 C 0.000000 7 H 1.093729 0.000000 8 C 1.333393 2.120862 0.000000 9 H 2.129937 3.101658 1.081164 0.000000 10 H 2.127110 2.497432 1.080164 1.805151 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 1.538287 -0.477849 0.102269 2 1 0 1.212961 -1.404388 0.554603 3 1 0 2.595734 -0.458257 -0.117217 4 6 0 0.719484 0.543266 -0.152337 5 1 0 1.085116 1.470148 -0.603381 6 6 0 -0.719490 0.543269 0.152337 7 1 0 -1.085113 1.470160 0.603376 8 6 0 -1.538283 -0.477853 -0.102269 9 1 0 -1.212946 -1.404390 -0.554598 10 1 0 -2.595732 -0.458270 0.117213 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5115661 5.5951135 4.6175685 ********************************************************************** 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 -0.94199 -0.80282 -0.68312 -0.61421 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06359 0.15995 0.19576 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94199 -0.80282 -0.68312 -0.61421 1 1 C 1S 0.36781 0.47759 0.37311 0.22775 -0.04137 2 1PX -0.11687 -0.02856 0.10599 0.12947 -0.34823 3 1PY 0.10338 0.09707 -0.13106 -0.29621 -0.14079 4 1PZ -0.02205 -0.02766 0.01883 0.11767 0.09463 5 2 H 1S 0.14536 0.17415 0.22755 0.26515 0.14749 6 3 H 1S 0.12214 0.21092 0.22884 0.17465 -0.25335 7 4 C 1S 0.50839 0.32407 -0.28402 -0.30967 0.00227 8 1PX -0.05421 0.22629 0.23239 -0.14593 -0.29113 9 1PY -0.08925 -0.10315 -0.23137 -0.13396 -0.30506 10 1PZ 0.03973 0.01371 0.01215 0.12960 0.11794 11 5 H 1S 0.18136 0.13797 -0.19880 -0.27757 -0.26566 12 6 C 1S 0.50839 -0.32407 -0.28402 0.30967 0.00226 13 1PX 0.05421 0.22628 -0.23239 -0.14593 0.29113 14 1PY -0.08925 0.10315 -0.23137 0.13397 -0.30506 15 1PZ -0.03973 0.01371 -0.01215 0.12959 -0.11793 16 7 H 1S 0.18136 -0.13797 -0.19880 0.27757 -0.26566 17 8 C 1S 0.36781 -0.47759 0.37311 -0.22775 -0.04137 18 1PX 0.11687 -0.02856 -0.10599 0.12947 0.34823 19 1PY 0.10339 -0.09707 -0.13107 0.29621 -0.14078 20 1PZ 0.02205 -0.02766 -0.01883 0.11767 -0.09463 21 9 H 1S 0.14537 -0.17415 0.22755 -0.26515 0.14749 22 10 H 1S 0.12214 -0.21092 0.22885 -0.17464 -0.25335 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41332 1 1 C 1S -0.01896 -0.01251 0.01535 -0.00806 -0.04583 2 1PX -0.15626 0.44837 0.19234 0.31087 0.14292 3 1PY 0.40274 -0.07166 0.38437 0.11564 0.06721 4 1PZ -0.16574 -0.15118 -0.08629 -0.12732 0.42740 5 2 H 1S -0.27105 -0.09237 -0.31060 -0.21704 0.04647 6 3 H 1S -0.09516 0.32545 0.17145 0.27258 0.01839 7 4 C 1S 0.00868 -0.05356 -0.08178 0.05078 0.02543 8 1PX 0.31052 -0.04406 0.06036 -0.40079 0.08557 9 1PY -0.30624 0.24139 -0.20666 -0.14840 0.32679 10 1PZ 0.00018 -0.24789 0.24990 0.11125 0.38974 11 5 H 1S -0.11290 0.17846 -0.25734 -0.23388 0.14538 12 6 C 1S 0.00868 0.05356 0.08178 0.05078 -0.02543 13 1PX -0.31052 -0.04406 0.06035 0.40079 0.08556 14 1PY -0.30625 -0.24138 0.20666 -0.14841 -0.32679 15 1PZ -0.00018 -0.24789 0.24991 -0.11123 0.38974 16 7 H 1S -0.11290 -0.17846 0.25734 -0.23388 -0.14537 17 8 C 1S -0.01896 0.01251 -0.01535 -0.00806 0.04583 18 1PX 0.15626 0.44836 0.19235 -0.31087 0.14293 19 1PY 0.40275 0.07166 -0.38437 0.11563 -0.06721 20 1PZ 0.16574 -0.15119 -0.08628 0.12732 0.42739 21 9 H 1S -0.27105 0.09237 0.31060 -0.21704 -0.04647 22 10 H 1S -0.09517 -0.32544 -0.17145 0.27258 -0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06359 0.15995 0.19576 1 1 C 1S 0.02271 0.02399 -0.03301 0.00367 -0.08174 2 1PX 0.07058 0.07675 0.10638 0.13601 0.01735 3 1PY 0.23482 0.23127 0.13216 0.00090 -0.29745 4 1PZ 0.49369 0.48050 0.40994 -0.03068 0.09053 5 2 H 1S -0.00856 0.00157 -0.00260 0.09536 -0.25164 6 3 H 1S -0.01040 -0.00735 0.01033 -0.21661 0.08789 7 4 C 1S -0.00548 -0.00902 0.00689 -0.27182 -0.03613 8 1PX 0.07228 -0.08611 -0.09149 0.57615 0.04519 9 1PY 0.11072 -0.16878 -0.21622 0.02107 -0.35047 10 1PZ 0.41746 -0.41343 -0.49313 -0.12143 0.20123 11 5 H 1S -0.06055 -0.04696 0.06008 -0.05923 0.39829 12 6 C 1S -0.00548 0.00902 0.00689 0.27181 -0.03615 13 1PX -0.07228 -0.08611 0.09149 0.57615 -0.04519 14 1PY 0.11072 0.16878 -0.21622 -0.02107 -0.35047 15 1PZ -0.41746 -0.41343 0.49314 -0.12143 -0.20122 16 7 H 1S -0.06055 0.04696 0.06008 0.05923 0.39830 17 8 C 1S 0.02271 -0.02399 -0.03301 -0.00367 -0.08173 18 1PX -0.07058 0.07675 -0.10638 0.13602 -0.01734 19 1PY 0.23482 -0.23126 0.13216 -0.00089 -0.29744 20 1PZ -0.49369 0.48050 -0.40995 -0.03068 -0.09052 21 9 H 1S -0.00856 -0.00157 -0.00260 -0.09536 -0.25164 22 10 H 1S -0.01040 0.00735 0.01033 0.21661 0.08788 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21753 0.23286 0.23333 1 1 C 1S -0.07963 0.19039 -0.09224 0.17742 0.40745 2 1PX 0.07990 -0.22654 0.44255 0.37058 0.11932 3 1PY 0.18246 0.36099 -0.12696 0.07839 0.09198 4 1PZ -0.10781 -0.11604 -0.04465 -0.10385 -0.05657 5 2 H 1S 0.30258 0.13367 0.13394 0.08323 -0.15123 6 3 H 1S -0.04507 0.02360 -0.34991 -0.45961 -0.39289 7 4 C 1S 0.24528 -0.39080 0.26634 0.04294 -0.23196 8 1PX -0.04811 -0.15176 0.17594 -0.22227 -0.20516 9 1PY 0.29858 0.22521 -0.14674 -0.12020 0.03923 10 1PZ -0.07866 -0.03274 0.04465 0.08822 0.00863 11 5 H 1S -0.43698 0.15047 -0.10852 0.14924 0.18353 12 6 C 1S -0.24530 0.39083 0.26630 -0.04273 -0.23199 13 1PX -0.04810 -0.15178 -0.17593 -0.22246 0.20495 14 1PY -0.29857 -0.22523 -0.14673 0.12017 0.03934 15 1PZ -0.07866 -0.03274 -0.04466 0.08823 -0.00854 16 7 H 1S 0.43699 -0.15047 -0.10849 -0.14942 0.18338 17 8 C 1S 0.07965 -0.19040 -0.09222 -0.17779 0.40728 18 1PX 0.07992 -0.22657 -0.44251 0.37070 -0.11898 19 1PY -0.18245 -0.36102 -0.12695 -0.07849 0.09191 20 1PZ -0.10781 -0.11604 0.04465 -0.10391 0.05648 21 9 H 1S -0.30258 -0.13368 0.13393 -0.08311 -0.15129 22 10 H 1S 0.04507 -0.02362 -0.34990 0.45998 -0.39246 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20156 0.37791 2 1PX 0.07848 -0.06697 3 1PY 0.30181 -0.14898 4 1PZ -0.14615 0.06873 5 2 H 1S 0.42490 -0.40837 6 3 H 1S 0.02453 -0.16850 7 4 C 1S -0.17914 0.01338 8 1PX -0.11229 -0.02086 9 1PY -0.15725 0.28354 10 1PZ 0.10944 -0.08064 11 5 H 1S 0.27970 -0.20761 12 6 C 1S -0.17914 -0.01338 13 1PX 0.11228 -0.02086 14 1PY -0.15724 -0.28355 15 1PZ -0.10944 -0.08064 16 7 H 1S 0.27968 0.20761 17 8 C 1S -0.20156 -0.37793 18 1PX -0.07847 -0.06697 19 1PY 0.30180 0.14897 20 1PZ 0.14614 0.06873 21 9 H 1S 0.42490 0.40837 22 10 H 1S 0.02455 0.16850 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09646 3 1PY -0.05134 0.04586 1.06591 4 1PZ 0.00991 -0.02898 -0.02952 1.04957 5 2 H 1S 0.55356 -0.27022 -0.68622 0.34076 0.84621 6 3 H 1S 0.55677 0.79038 0.04323 -0.17569 -0.00047 7 4 C 1S 0.32545 -0.32344 0.38968 -0.09267 0.00428 8 1PX 0.30038 -0.11388 0.39582 0.05572 -0.01145 9 1PY -0.39592 0.40492 -0.19110 0.40230 0.01450 10 1PZ 0.09598 0.05722 0.39967 0.79954 -0.00338 11 5 H 1S -0.00799 0.00465 -0.02169 0.01318 0.08891 12 6 C 1S -0.00453 0.01839 0.00050 -0.01515 -0.01916 13 1PX -0.01082 0.02878 -0.00663 0.00264 -0.02850 14 1PY 0.00785 0.00177 -0.01071 -0.03009 0.00012 15 1PZ 0.00458 -0.02116 0.01217 -0.01012 0.00394 16 7 H 1S 0.03268 -0.04102 0.00359 -0.07033 0.00639 17 8 C 1S -0.01060 0.01277 0.01820 0.03163 0.00229 18 1PX -0.01277 0.00768 -0.00471 -0.00011 0.00958 19 1PY 0.01820 0.00471 0.04769 0.09506 -0.00111 20 1PZ -0.03163 -0.00011 -0.09506 -0.13925 0.00728 21 9 H 1S 0.00229 -0.00958 -0.00111 -0.00728 0.01503 22 10 H 1S 0.00386 -0.00206 -0.00700 -0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01423 1.10587 8 1PX 0.00119 0.01169 0.97877 9 1PY 0.00992 0.05837 0.02666 1.03796 10 1PZ -0.00283 -0.02513 -0.00894 -0.03115 0.99012 11 5 H 1S -0.02232 0.56278 0.27277 0.68030 -0.32765 12 6 C 1S 0.05262 0.26139 -0.46079 -0.02299 0.10662 13 1PX 0.07811 0.46080 -0.63714 -0.02242 0.18312 14 1PY -0.00601 -0.02299 0.02242 0.09254 -0.01957 15 1PZ -0.01771 -0.10662 0.18312 0.01957 0.18100 16 7 H 1S -0.01135 -0.02063 0.02968 0.01342 0.01623 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 -0.00458 18 1PX 0.00206 -0.01839 0.02878 -0.00177 -0.02116 19 1PY -0.00700 0.00050 0.00663 -0.01071 -0.01217 20 1PZ 0.01001 0.01515 0.00264 0.03009 -0.01012 21 9 H 1S -0.00279 -0.01916 0.02850 0.00012 -0.00394 22 10 H 1S 0.00861 0.05262 -0.07811 -0.00601 0.01771 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10587 13 1PX -0.02968 -0.01170 0.97877 14 1PY 0.01342 0.05837 -0.02666 1.03796 15 1PZ -0.01623 0.02513 -0.00894 0.03115 0.99012 16 7 H 1S -0.00237 0.56278 -0.27276 0.68030 0.32765 17 8 C 1S 0.03268 0.32545 -0.30038 -0.39592 -0.09598 18 1PX 0.04102 0.32344 -0.11387 -0.40492 0.05722 19 1PY 0.00359 0.38969 -0.39582 -0.19111 -0.39966 20 1PZ 0.07033 0.09267 0.05572 -0.40229 0.79955 21 9 H 1S 0.00639 0.00428 0.01145 0.01450 0.00338 22 10 H 1S -0.01135 -0.01423 -0.00119 0.00992 0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00799 1.11920 18 1PX -0.00465 -0.03933 1.09646 19 1PY -0.02169 -0.05134 -0.04586 1.06591 20 1PZ -0.01318 -0.00991 -0.02898 0.02952 1.04957 21 9 H 1S 0.08891 0.55356 0.27023 -0.68621 -0.34076 22 10 H 1S -0.02232 0.55677 -0.79038 0.04322 0.17569 21 22 21 9 H 1S 0.84621 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09646 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84621 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10587 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04957 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 0.84621 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09646 3 1PY 1.06591 4 1PZ 1.04957 5 2 H 1S 0.84621 6 3 H 1S 0.85116 7 4 C 1S 1.10587 8 1PX 0.97877 9 1PY 1.03796 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10587 13 1PX 0.97877 14 1PY 1.03796 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06591 20 1PZ 1.04957 21 9 H 1S 0.84621 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846215 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112722 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112721 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331136 0.000000 0.000000 9 H 0.000000 0.000000 0.846214 0.000000 10 H 0.000000 0.000000 0.000000 0.851155 Mulliken charges: 1 1 C -0.331137 2 H 0.153785 3 H 0.148845 4 C -0.112722 5 H 0.141227 6 C -0.112721 7 H 0.141228 8 C -0.331136 9 H 0.153786 10 H 0.148845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028507 4 C 0.028505 6 C 0.028507 8 C -0.028506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061096201848D+01 E-N=-1.143424536902D+02 KE=-1.311228786749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034312 -1.013621 2 O -0.941988 -0.919917 3 O -0.802815 -0.789243 4 O -0.683122 -0.673583 5 O -0.614210 -0.577699 6 O -0.544823 -0.475404 7 O -0.536714 -0.498292 8 O -0.471859 -0.460885 9 O -0.434957 -0.423321 10 O -0.413324 -0.383741 11 O -0.359015 -0.340438 12 V 0.019456 -0.241442 13 V 0.063592 -0.213474 14 V 0.159954 -0.164517 15 V 0.195764 -0.190180 16 V 0.210845 -0.215694 17 V 0.214474 -0.145229 18 V 0.217528 -0.160779 19 V 0.232859 -0.178419 20 V 0.233329 -0.205534 21 V 0.235898 -0.192318 22 V 0.242627 -0.194980 Total kinetic energy from orbitals=-1.311228786749D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C4H6|AR3015|21-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-3.7354772506,0.7484468631,-0.148852 7389|H,-3.3853971157,-0.1901855866,-0.5554595482|H,-4.802985361,0.7711 846075,0.014433048|C,-2.9328153219,1.7793930377,0.1172732188|H,-3.3230 801411,2.7181995592,0.5204781721|C,-1.4798816691,1.7749240592,-0.11171 50062|H,-1.0927267941,2.6890462876,-0.5707733661|C,-0.6738141199,0.764 5626112,0.2159469987|H,-1.0208063934,-0.1490364398,0.6783849813|H,0.39 36294668,0.7809832509,0.0514847803||Version=EM64W-G09RevD.01|State=1-A |HF=0.0464523|RMSD=3.617e-009|RMSF=2.881e-005|Dipole=-0.0000947,0.0560 33,-0.001689|PG=C01 [X(C4H6)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 20:43:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7354772506,0.7484468631,-0.1488527389 H,0,-3.3853971157,-0.1901855866,-0.5554595482 H,0,-4.802985361,0.7711846075,0.014433048 C,0,-2.9328153219,1.7793930377,0.1172732188 H,0,-3.3230801411,2.7181995592,0.5204781721 C,0,-1.4798816691,1.7749240592,-0.1117150062 H,0,-1.0927267941,2.6890462876,-0.5707733661 C,0,-0.6738141199,0.7645626112,0.2159469987 H,0,-1.0208063934,-0.1490364398,0.6783849813 H,0,0.3936294668,0.7809832509,0.0514847803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4709 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2742 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4624 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2621 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4961 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1392 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.36 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3596 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1385 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4972 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4622 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2622 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2743 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4549 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2806 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1011 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2754 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.1828 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.5901 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.0443 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1828 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2806 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.2755 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4549 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.1012 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 -3.735477 0.748447 -0.148853 2 1 0 -3.385397 -0.190186 -0.555460 3 1 0 -4.802985 0.771185 0.014433 4 6 0 -2.932815 1.779393 0.117273 5 1 0 -3.323080 2.718200 0.520478 6 6 0 -1.479882 1.774924 -0.111715 7 1 0 -1.092727 2.689046 -0.570773 8 6 0 -0.673814 0.764563 0.215947 9 1 0 -1.020806 -0.149036 0.678385 10 1 0 0.393629 0.780983 0.051485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081164 0.000000 3 H 1.080163 1.805150 0.000000 4 C 1.333394 2.129939 2.127110 0.000000 5 H 2.120849 3.101649 2.497412 1.093727 0.000000 6 C 2.478456 2.773005 3.473676 1.470874 2.164906 7 H 3.305764 3.680564 4.217426 2.164903 2.483175 8 C 3.083362 2.976457 4.134091 2.478448 3.305760 9 H 2.976447 2.667462 3.948736 2.772988 3.680549 10 H 4.134092 3.948746 5.196756 3.473670 4.217427 6 7 8 9 10 6 C 0.000000 7 H 1.093729 0.000000 8 C 1.333393 2.120862 0.000000 9 H 2.129937 3.101658 1.081164 0.000000 10 H 2.127110 2.497432 1.080164 1.805151 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 1.538287 -0.477849 0.102269 2 1 0 1.212961 -1.404388 0.554603 3 1 0 2.595734 -0.458257 -0.117217 4 6 0 0.719484 0.543266 -0.152337 5 1 0 1.085116 1.470148 -0.603381 6 6 0 -0.719490 0.543269 0.152337 7 1 0 -1.085113 1.470160 0.603376 8 6 0 -1.538283 -0.477853 -0.102269 9 1 0 -1.212946 -1.404390 -0.554598 10 1 0 -2.595732 -0.458270 0.117213 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5115661 5.5951135 4.6175685 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.906940562198 -0.903004241115 0.193261089485 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 2.292164567133 -2.653908391937 1.048047754622 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 4.905226216783 -0.865979642279 -0.221508256878 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 1.359627069750 1.026624145803 -0.287874528718 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 2.050571715760 2.778177798489 -1.140224655534 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 -1.359639454495 1.026629864492 0.287875076028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.050566215662 2.778199439004 1.140216147215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.906934390325 -0.903011824725 -0.193260660177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.292136688390 -2.653912555335 -1.048038045841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905222318389 -0.866004314673 0.221501196709 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 70.6109620185 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\Butadiene_opt_2_MO.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=887893. 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) = 0.464522749883E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.16D-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=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.67 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 -0.94199 -0.80282 -0.68312 -0.61421 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06359 0.15995 0.19576 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94199 -0.80282 -0.68312 -0.61421 1 1 C 1S 0.36781 0.47759 0.37311 0.22775 -0.04137 2 1PX -0.11687 -0.02856 0.10599 0.12947 -0.34823 3 1PY 0.10338 0.09707 -0.13106 -0.29621 -0.14079 4 1PZ -0.02205 -0.02766 0.01883 0.11767 0.09463 5 2 H 1S 0.14536 0.17415 0.22755 0.26515 0.14749 6 3 H 1S 0.12214 0.21092 0.22884 0.17465 -0.25335 7 4 C 1S 0.50839 0.32407 -0.28402 -0.30967 0.00227 8 1PX -0.05421 0.22629 0.23239 -0.14593 -0.29113 9 1PY -0.08925 -0.10315 -0.23137 -0.13396 -0.30506 10 1PZ 0.03973 0.01371 0.01215 0.12960 0.11794 11 5 H 1S 0.18136 0.13797 -0.19880 -0.27757 -0.26566 12 6 C 1S 0.50839 -0.32407 -0.28402 0.30967 0.00226 13 1PX 0.05421 0.22628 -0.23239 -0.14593 0.29113 14 1PY -0.08925 0.10315 -0.23137 0.13397 -0.30506 15 1PZ -0.03973 0.01371 -0.01215 0.12959 -0.11793 16 7 H 1S 0.18136 -0.13797 -0.19880 0.27757 -0.26566 17 8 C 1S 0.36781 -0.47759 0.37311 -0.22775 -0.04137 18 1PX 0.11687 -0.02856 -0.10599 0.12947 0.34823 19 1PY 0.10339 -0.09707 -0.13107 0.29621 -0.14078 20 1PZ 0.02205 -0.02766 -0.01883 0.11767 -0.09463 21 9 H 1S 0.14537 -0.17415 0.22755 -0.26515 0.14749 22 10 H 1S 0.12214 -0.21092 0.22885 -0.17464 -0.25335 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41332 1 1 C 1S -0.01896 -0.01251 0.01535 -0.00806 -0.04583 2 1PX -0.15626 0.44837 0.19234 0.31087 0.14292 3 1PY 0.40274 -0.07166 0.38437 0.11564 0.06721 4 1PZ -0.16574 -0.15118 -0.08629 -0.12732 0.42740 5 2 H 1S -0.27105 -0.09237 -0.31060 -0.21704 0.04647 6 3 H 1S -0.09516 0.32545 0.17145 0.27258 0.01839 7 4 C 1S 0.00868 -0.05356 -0.08178 0.05078 0.02543 8 1PX 0.31052 -0.04406 0.06036 -0.40079 0.08557 9 1PY -0.30624 0.24139 -0.20666 -0.14840 0.32679 10 1PZ 0.00018 -0.24789 0.24990 0.11125 0.38974 11 5 H 1S -0.11290 0.17846 -0.25734 -0.23388 0.14538 12 6 C 1S 0.00868 0.05356 0.08178 0.05078 -0.02543 13 1PX -0.31052 -0.04406 0.06035 0.40079 0.08556 14 1PY -0.30625 -0.24138 0.20666 -0.14841 -0.32679 15 1PZ -0.00018 -0.24789 0.24991 -0.11123 0.38974 16 7 H 1S -0.11290 -0.17846 0.25734 -0.23388 -0.14537 17 8 C 1S -0.01896 0.01251 -0.01535 -0.00806 0.04583 18 1PX 0.15626 0.44836 0.19235 -0.31087 0.14293 19 1PY 0.40275 0.07166 -0.38437 0.11563 -0.06721 20 1PZ 0.16574 -0.15119 -0.08628 0.12732 0.42739 21 9 H 1S -0.27105 0.09237 0.31060 -0.21704 -0.04647 22 10 H 1S -0.09517 -0.32544 -0.17145 0.27258 -0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06359 0.15995 0.19576 1 1 C 1S 0.02271 0.02399 -0.03301 0.00367 -0.08174 2 1PX 0.07058 0.07675 0.10638 0.13601 0.01735 3 1PY 0.23482 0.23127 0.13216 0.00090 -0.29745 4 1PZ 0.49369 0.48050 0.40994 -0.03068 0.09053 5 2 H 1S -0.00856 0.00157 -0.00260 0.09536 -0.25164 6 3 H 1S -0.01040 -0.00735 0.01033 -0.21661 0.08789 7 4 C 1S -0.00548 -0.00902 0.00689 -0.27182 -0.03613 8 1PX 0.07228 -0.08611 -0.09149 0.57615 0.04519 9 1PY 0.11072 -0.16878 -0.21622 0.02107 -0.35047 10 1PZ 0.41746 -0.41343 -0.49313 -0.12143 0.20123 11 5 H 1S -0.06055 -0.04696 0.06008 -0.05923 0.39829 12 6 C 1S -0.00548 0.00902 0.00689 0.27181 -0.03615 13 1PX -0.07228 -0.08611 0.09149 0.57615 -0.04519 14 1PY 0.11072 0.16878 -0.21622 -0.02107 -0.35047 15 1PZ -0.41746 -0.41343 0.49314 -0.12143 -0.20122 16 7 H 1S -0.06055 0.04696 0.06008 0.05923 0.39830 17 8 C 1S 0.02271 -0.02399 -0.03301 -0.00367 -0.08173 18 1PX -0.07058 0.07675 -0.10638 0.13602 -0.01734 19 1PY 0.23482 -0.23126 0.13216 -0.00089 -0.29744 20 1PZ -0.49369 0.48050 -0.40995 -0.03068 -0.09052 21 9 H 1S -0.00856 -0.00157 -0.00260 -0.09536 -0.25164 22 10 H 1S -0.01040 0.00735 0.01033 0.21661 0.08788 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21753 0.23286 0.23333 1 1 C 1S -0.07963 0.19039 -0.09224 0.17742 0.40745 2 1PX 0.07990 -0.22654 0.44255 0.37058 0.11932 3 1PY 0.18246 0.36099 -0.12696 0.07839 0.09198 4 1PZ -0.10781 -0.11604 -0.04465 -0.10385 -0.05657 5 2 H 1S 0.30258 0.13367 0.13394 0.08323 -0.15123 6 3 H 1S -0.04507 0.02360 -0.34991 -0.45961 -0.39289 7 4 C 1S 0.24528 -0.39080 0.26634 0.04294 -0.23196 8 1PX -0.04811 -0.15176 0.17594 -0.22227 -0.20516 9 1PY 0.29858 0.22521 -0.14674 -0.12020 0.03923 10 1PZ -0.07866 -0.03274 0.04465 0.08822 0.00863 11 5 H 1S -0.43698 0.15047 -0.10852 0.14924 0.18353 12 6 C 1S -0.24530 0.39083 0.26630 -0.04273 -0.23199 13 1PX -0.04810 -0.15178 -0.17593 -0.22246 0.20495 14 1PY -0.29857 -0.22523 -0.14673 0.12017 0.03934 15 1PZ -0.07866 -0.03274 -0.04466 0.08823 -0.00854 16 7 H 1S 0.43699 -0.15047 -0.10849 -0.14942 0.18338 17 8 C 1S 0.07965 -0.19040 -0.09222 -0.17779 0.40728 18 1PX 0.07992 -0.22657 -0.44251 0.37071 -0.11898 19 1PY -0.18245 -0.36102 -0.12695 -0.07849 0.09191 20 1PZ -0.10781 -0.11604 0.04465 -0.10391 0.05648 21 9 H 1S -0.30258 -0.13368 0.13393 -0.08311 -0.15129 22 10 H 1S 0.04507 -0.02362 -0.34990 0.45998 -0.39246 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20156 0.37791 2 1PX 0.07848 -0.06697 3 1PY 0.30181 -0.14898 4 1PZ -0.14615 0.06873 5 2 H 1S 0.42490 -0.40837 6 3 H 1S 0.02453 -0.16850 7 4 C 1S -0.17914 0.01338 8 1PX -0.11229 -0.02086 9 1PY -0.15725 0.28354 10 1PZ 0.10944 -0.08064 11 5 H 1S 0.27970 -0.20761 12 6 C 1S -0.17914 -0.01338 13 1PX 0.11228 -0.02086 14 1PY -0.15724 -0.28355 15 1PZ -0.10944 -0.08064 16 7 H 1S 0.27968 0.20761 17 8 C 1S -0.20156 -0.37793 18 1PX -0.07847 -0.06697 19 1PY 0.30180 0.14897 20 1PZ 0.14614 0.06873 21 9 H 1S 0.42490 0.40837 22 10 H 1S 0.02455 0.16850 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09646 3 1PY -0.05134 0.04586 1.06591 4 1PZ 0.00991 -0.02898 -0.02952 1.04957 5 2 H 1S 0.55356 -0.27022 -0.68622 0.34076 0.84621 6 3 H 1S 0.55677 0.79038 0.04323 -0.17569 -0.00047 7 4 C 1S 0.32545 -0.32344 0.38968 -0.09267 0.00428 8 1PX 0.30038 -0.11388 0.39582 0.05572 -0.01145 9 1PY -0.39592 0.40492 -0.19110 0.40230 0.01450 10 1PZ 0.09598 0.05722 0.39967 0.79954 -0.00338 11 5 H 1S -0.00799 0.00465 -0.02169 0.01318 0.08891 12 6 C 1S -0.00453 0.01839 0.00050 -0.01515 -0.01916 13 1PX -0.01082 0.02878 -0.00663 0.00264 -0.02850 14 1PY 0.00785 0.00177 -0.01071 -0.03009 0.00012 15 1PZ 0.00458 -0.02116 0.01217 -0.01012 0.00394 16 7 H 1S 0.03268 -0.04102 0.00359 -0.07033 0.00639 17 8 C 1S -0.01060 0.01277 0.01820 0.03163 0.00229 18 1PX -0.01277 0.00768 -0.00471 -0.00011 0.00958 19 1PY 0.01820 0.00471 0.04769 0.09506 -0.00111 20 1PZ -0.03163 -0.00011 -0.09506 -0.13925 0.00728 21 9 H 1S 0.00229 -0.00958 -0.00111 -0.00728 0.01503 22 10 H 1S 0.00386 -0.00206 -0.00700 -0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01423 1.10587 8 1PX 0.00119 0.01169 0.97877 9 1PY 0.00992 0.05837 0.02666 1.03796 10 1PZ -0.00283 -0.02513 -0.00894 -0.03115 0.99012 11 5 H 1S -0.02232 0.56278 0.27277 0.68030 -0.32765 12 6 C 1S 0.05262 0.26139 -0.46079 -0.02299 0.10662 13 1PX 0.07811 0.46080 -0.63714 -0.02242 0.18312 14 1PY -0.00601 -0.02299 0.02242 0.09254 -0.01957 15 1PZ -0.01771 -0.10662 0.18312 0.01957 0.18100 16 7 H 1S -0.01135 -0.02063 0.02968 0.01342 0.01623 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 -0.00458 18 1PX 0.00206 -0.01839 0.02878 -0.00177 -0.02116 19 1PY -0.00700 0.00050 0.00663 -0.01071 -0.01217 20 1PZ 0.01001 0.01515 0.00264 0.03009 -0.01012 21 9 H 1S -0.00279 -0.01916 0.02850 0.00012 -0.00394 22 10 H 1S 0.00861 0.05262 -0.07811 -0.00601 0.01771 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10587 13 1PX -0.02968 -0.01170 0.97877 14 1PY 0.01342 0.05837 -0.02666 1.03796 15 1PZ -0.01623 0.02513 -0.00894 0.03115 0.99012 16 7 H 1S -0.00237 0.56278 -0.27276 0.68030 0.32765 17 8 C 1S 0.03268 0.32545 -0.30038 -0.39592 -0.09598 18 1PX 0.04102 0.32344 -0.11387 -0.40492 0.05722 19 1PY 0.00359 0.38969 -0.39582 -0.19111 -0.39966 20 1PZ 0.07033 0.09267 0.05572 -0.40229 0.79955 21 9 H 1S 0.00639 0.00428 0.01145 0.01450 0.00338 22 10 H 1S -0.01135 -0.01423 -0.00119 0.00992 0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00799 1.11920 18 1PX -0.00465 -0.03933 1.09646 19 1PY -0.02169 -0.05134 -0.04586 1.06591 20 1PZ -0.01318 -0.00991 -0.02898 0.02952 1.04957 21 9 H 1S 0.08891 0.55356 0.27023 -0.68621 -0.34076 22 10 H 1S -0.02232 0.55677 -0.79038 0.04322 0.17569 21 22 21 9 H 1S 0.84621 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09646 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84621 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10587 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04957 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 0.84621 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09646 3 1PY 1.06591 4 1PZ 1.04957 5 2 H 1S 0.84621 6 3 H 1S 0.85116 7 4 C 1S 1.10587 8 1PX 0.97877 9 1PY 1.03796 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10587 13 1PX 0.97877 14 1PY 1.03796 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06591 20 1PZ 1.04957 21 9 H 1S 0.84621 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846215 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112722 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112721 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331136 0.000000 0.000000 9 H 0.000000 0.000000 0.846214 0.000000 10 H 0.000000 0.000000 0.000000 0.851155 Mulliken charges: 1 1 C -0.331137 2 H 0.153785 3 H 0.148845 4 C -0.112722 5 H 0.141227 6 C -0.112721 7 H 0.141228 8 C -0.331136 9 H 0.153786 10 H 0.148845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028507 4 C 0.028505 6 C 0.028507 8 C -0.028506 APT charges: 1 1 C -0.427458 2 H 0.168155 3 H 0.195529 4 C -0.085367 5 H 0.149130 6 C -0.085365 7 H 0.149132 8 C -0.427458 9 H 0.168156 10 H 0.195529 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063773 4 C 0.063763 6 C 0.063767 8 C -0.063773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061096201848D+01 E-N=-1.143424536905D+02 KE=-1.311228786680D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034312 -1.013621 2 O -0.941988 -0.919917 3 O -0.802815 -0.789243 4 O -0.683122 -0.673583 5 O -0.614210 -0.577699 6 O -0.544823 -0.475404 7 O -0.536714 -0.498292 8 O -0.471859 -0.460885 9 O -0.434957 -0.423321 10 O -0.413324 -0.383741 11 O -0.359015 -0.340438 12 V 0.019456 -0.241442 13 V 0.063592 -0.213474 14 V 0.159954 -0.164517 15 V 0.195764 -0.190180 16 V 0.210845 -0.215694 17 V 0.214474 -0.145229 18 V 0.217528 -0.160779 19 V 0.232859 -0.178419 20 V 0.233329 -0.205534 21 V 0.235898 -0.192318 22 V 0.242627 -0.194980 Total kinetic energy from orbitals=-1.311228786680D+01 Exact polarizability: 50.188 0.000 36.605 3.205 0.000 11.229 Approx polarizability: 30.361 0.000 29.171 1.595 0.000 7.189 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 --- -1.6503 -0.5079 -0.1584 0.5530 1.1822 3.1636 Low frequencies --- 78.0581 282.0352 431.4260 Diagonal vibrational polarizability: 1.8278260 2.9914742 5.6184586 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 -- 78.0580 282.0352 431.4260 Red. masses -- 1.6805 2.2353 1.3836 Frc consts -- 0.0060 0.1048 0.1517 IR Inten -- 0.1992 0.7305 7.4239 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 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 3 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 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 0.25 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 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 8 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 9 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 10 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.7854 675.3222 915.4161 Red. masses -- 1.7107 1.3261 1.5079 Frc consts -- 0.3650 0.3563 0.7445 IR Inten -- 1.8430 0.5702 4.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 0.02 -0.02 0.00 0.12 0.01 -0.03 2 1 -0.26 0.24 0.28 0.15 0.12 0.36 -0.36 0.16 0.02 3 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 0.14 -0.52 0.16 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 1 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 0.02 0.06 -0.03 8 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.00 -0.12 0.01 0.03 9 1 -0.26 -0.24 0.28 -0.15 0.12 -0.36 0.36 0.16 -0.02 10 1 -0.11 0.38 -0.29 0.08 -0.17 0.52 -0.14 -0.52 -0.16 7 8 9 A A A Frequencies -- 935.3204 972.9458 1038.7087 Red. masses -- 1.1659 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9730 4.7857 38.6532 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 -0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 -0.20 -0.09 3 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 -0.12 0.42 -0.20 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 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 0.19 0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 0.02 -0.02 -0.10 0.03 0.04 9 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 0.20 -0.09 10 1 0.06 0.03 0.23 0.03 -0.02 0.08 -0.12 -0.42 -0.20 10 11 12 A A A Frequencies -- 1045.2533 1046.9471 1136.8342 Red. masses -- 1.3421 1.3378 1.6113 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1017 134.9128 0.0674 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 -0.19 -0.46 0.13 0.18 0.46 0.27 -0.12 0.00 3 1 -0.09 -0.18 -0.43 0.08 0.21 0.42 0.04 0.04 0.01 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 1 0.02 0.00 0.02 0.02 -0.02 0.04 -0.61 -0.11 0.00 8 6 -0.02 0.04 -0.11 -0.03 0.05 -0.10 -0.02 -0.05 -0.02 9 1 0.09 -0.19 0.46 0.13 -0.18 0.46 -0.27 -0.12 0.00 10 1 0.09 -0.18 0.43 0.08 -0.21 0.42 -0.04 0.04 -0.01 13 14 15 A A A Frequencies -- 1259.2825 1285.8737 1328.6727 Red. masses -- 1.1427 1.3869 1.0873 Frc consts -- 1.0677 1.3511 1.1309 IR Inten -- 0.3132 0.2174 10.9187 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 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 3 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 4 6 -0.04 -0.01 0.03 0.10 0.05 -0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 6 6 -0.04 0.01 0.03 -0.10 0.05 0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 8 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 9 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 10 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 16 17 18 A A A Frequencies -- 1350.5061 1778.5641 1789.4963 Red. masses -- 1.2717 8.4028 9.0895 Frc consts -- 1.3666 15.6608 17.1496 IR Inten -- 24.4852 2.3360 0.9426 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 0.43 -0.12 -0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 3 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 4 6 -0.08 0.00 0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 0.33 0.07 0.37 0.28 0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 8 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 9 1 -0.43 -0.12 0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 10 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 2721.5188 2723.5433 2746.5838 Red. masses -- 1.0804 1.0834 1.0828 Frc consts -- 4.7148 4.7347 4.8124 IR Inten -- 34.7707 0.0658 73.3678 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 -0.11 -0.38 0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 3 1 -0.39 0.02 0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 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 1 0.13 -0.33 -0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 8 6 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 9 1 -0.11 0.38 0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 10 1 -0.39 -0.02 0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6728 2784.4611 2790.4945 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8451 4.8193 4.8377 IR Inten -- 128.2452 140.7463 74.8442 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 0.05 0.20 -0.09 0.15 0.42 -0.21 -0.15 -0.43 0.21 3 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 0.49 0.01 -0.10 4 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 -0.26 0.01 0.04 -0.02 0.00 -0.02 0.01 6 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 -0.02 -0.01 8 6 0.03 -0.02 -0.01 0.03 0.04 0.01 0.03 0.04 0.01 9 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 0.15 -0.43 -0.21 10 1 -0.24 -0.01 0.04 -0.49 0.01 0.10 -0.49 0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89632 322.55668 390.84232 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) 1.03239 0.26852 0.22161 Rotational constants (GHZ): 21.51157 5.59511 4.61757 Zero-point vibrational energy 206186.7 (Joules/Mol) 49.27980 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.31 405.79 620.73 865.83 971.64 (Kelvin) 1317.08 1345.72 1399.85 1494.47 1503.88 1506.32 1635.65 1811.82 1850.08 1911.66 1943.07 2558.95 2574.68 3915.65 3918.57 3951.72 3960.48 4006.21 4014.89 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051316 Sum of electronic and zero-point Energies= 0.124985 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.205 7.858 Vibration 1 0.599 1.964 3.939 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249071D-23 -23.603678 -54.349476 Total V=0 0.330084D+13 12.518624 28.825197 Vib (Bot) 0.433200D-35 -35.363311 -81.427033 Vib (Bot) 1 0.263912D+01 0.421460 0.970447 Vib (Bot) 2 0.680961D+00 -0.166878 -0.384251 Vib (Bot) 3 0.403417D+00 -0.394245 -0.907784 Vib (Bot) 4 0.247672D+00 -0.606123 -1.395649 Vib (V=0) 0.574104D+01 0.758991 1.747640 Vib (V=0) 1 0.318607D+01 0.503255 1.158788 Vib (V=0) 2 0.134481D+01 0.128662 0.296254 Vib (V=0) 3 0.114245D+01 0.057838 0.133178 Vib (V=0) 4 0.105798D+01 0.024477 0.056361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368147D+05 4.566022 10.513653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052185 -0.000027562 0.000001956 2 1 -0.000003350 0.000011881 0.000002548 3 1 0.000022349 0.000004767 -0.000003161 4 6 0.000082492 0.000011450 -0.000009751 5 1 -0.000030489 -0.000000180 0.000004877 6 6 -0.000084836 0.000012259 0.000008855 7 1 0.000031256 -0.000002168 -0.000004197 8 6 0.000053789 -0.000026893 -0.000000899 9 1 0.000003399 0.000011577 -0.000003197 10 1 -0.000022425 0.000004869 0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084836 RMS 0.000028808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041914 RMS 0.000016243 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02714 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10477 Eigenvalues --- 0.10540 0.10951 0.11243 0.13358 0.14019 Eigenvalues --- 0.26892 0.26925 0.27512 0.27648 0.28094 Eigenvalues --- 0.28162 0.42675 0.77729 0.78892 Angle between quadratic step and forces= 42.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024884 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04310 -0.00001 0.00000 -0.00005 -0.00005 2.04305 R2 2.04121 -0.00002 0.00000 -0.00009 -0.00009 2.04113 R3 2.51975 0.00003 0.00000 0.00007 0.00007 2.51982 R4 2.06684 0.00001 0.00000 0.00008 0.00008 2.06692 R5 2.77955 -0.00002 0.00000 -0.00017 -0.00017 2.77938 R6 2.06685 0.00001 0.00000 0.00007 0.00007 2.06692 R7 2.51975 0.00003 0.00000 0.00007 0.00007 2.51982 R8 2.04310 -0.00001 0.00000 -0.00005 -0.00005 2.04305 R9 2.04121 -0.00002 0.00000 -0.00009 -0.00009 2.04113 A1 1.97701 0.00000 0.00000 0.00007 0.00007 1.97708 A2 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15133 -0.00001 0.00000 -0.00007 -0.00007 2.15126 A4 2.12051 -0.00004 0.00000 -0.00037 -0.00037 2.12013 A5 2.16664 0.00002 0.00000 0.00016 0.00016 2.16680 A6 1.99596 0.00002 0.00000 0.00021 0.00021 1.99617 A7 1.99595 0.00002 0.00000 0.00022 0.00022 1.99617 A8 2.16663 0.00002 0.00000 0.00017 0.00017 2.16680 A9 2.12053 -0.00004 0.00000 -0.00039 -0.00039 2.12013 A10 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15133 -0.00001 0.00000 -0.00007 -0.00007 2.15126 A12 1.97701 0.00000 0.00000 0.00007 0.00007 1.97708 D1 3.13208 0.00000 0.00000 -0.00005 -0.00005 3.13203 D2 0.00490 0.00000 0.00000 -0.00006 -0.00006 0.00484 D3 -0.00176 0.00000 0.00000 0.00003 0.00003 -0.00174 D4 -3.12895 0.00000 0.00000 0.00001 0.00001 -3.12893 D5 2.37684 0.00000 0.00000 0.00026 0.00026 2.37710 D6 -0.77824 0.00000 0.00000 0.00027 0.00027 -0.77798 D7 -0.75126 0.00000 0.00000 0.00025 0.00025 -0.75101 D8 2.37684 0.00000 0.00000 0.00026 0.00026 2.37710 D9 0.00490 0.00000 0.00000 -0.00006 -0.00006 0.00484 D10 -3.12895 0.00000 0.00000 0.00002 0.00002 -3.12893 D11 3.13208 0.00000 0.00000 -0.00005 -0.00005 3.13203 D12 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-3.082354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4709 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2742 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4624 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4961 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1392 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.36 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3596 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1385 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4972 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4622 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2622 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2743 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4549 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2806 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1011 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2754 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1828 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5901 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0443 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1828 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2806 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2755 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4549 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C4H6|AR3015|21-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.7354772506,0.7484468631,-0.1488527389|H,-3.38 53971157,-0.1901855866,-0.5554595482|H,-4.802985361,0.7711846075,0.014 433048|C,-2.9328153219,1.7793930377,0.1172732188|H,-3.3230801411,2.718 1995592,0.5204781721|C,-1.4798816691,1.7749240592,-0.1117150062|H,-1.0 927267941,2.6890462876,-0.5707733661|C,-0.6738141199,0.7645626112,0.21 59469987|H,-1.0208063934,-0.1490364398,0.6783849813|H,0.3936294668,0.7 809832509,0.0514847803||Version=EM64W-G09RevD.01|State=1-A|HF=0.046452 3|RMSD=6.180e-010|RMSF=2.881e-005|ZeroPoint=0.0785324|Thermal=0.083448 6|Dipole=-0.0000947,0.056033,-0.001689|DipoleDeriv=-0.5068518,0.011628 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THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 20:43:55 2017.