Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1548. 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 01-Dec-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77381 1.86508 0. C -2.46032 0.79365 0. C -2.48016 -1.05159 0. C 0.19841 -1.70635 0. H -0.49633 2.89683 0.0231 H 0.17804 1.9246 0.04076 H -3.63018 1.32937 -0.05895 H -3.82853 -1.56746 -0.06413 H 0.85241 -2.61905 0.05843 H 1.09042 -1.28968 0.06466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9981 estimate D2E/DX2 ! ! R2 R(1,5) 1.0687 estimate D2E/DX2 ! ! R3 R(1,6) 0.9546 estimate D2E/DX2 ! ! R4 R(2,3) 1.8453 estimate D2E/DX2 ! ! R5 R(2,7) 1.288 estimate D2E/DX2 ! ! R6 R(3,4) 2.7574 estimate D2E/DX2 ! ! R7 R(3,8) 1.4451 estimate D2E/DX2 ! ! R8 R(4,9) 1.1243 estimate D2E/DX2 ! ! R9 R(4,10) 0.9866 estimate D2E/DX2 ! ! A1 A(2,1,5) 137.4658 estimate D2E/DX2 ! ! A2 A(2,1,6) 151.0561 estimate D2E/DX2 ! ! A3 A(5,1,6) 71.3351 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.0436 estimate D2E/DX2 ! ! A5 A(1,2,7) 122.9291 estimate D2E/DX2 ! ! A6 A(3,2,7) 113.9617 estimate D2E/DX2 ! ! A7 A(2,3,4) 103.1202 estimate D2E/DX2 ! ! A8 A(2,3,8) 111.5302 estimate D2E/DX2 ! ! A9 A(4,3,8) 145.2458 estimate D2E/DX2 ! ! A10 A(3,4,9) 139.2697 estimate D2E/DX2 ! ! A11 A(3,4,10) 141.0729 estimate D2E/DX2 ! ! A12 A(9,4,10) 79.253 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -178.1673 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 4.9583 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -5.0623 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 178.0633 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -177.2654 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 177.1294 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.136 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 175.4319 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 5.9868 estimate D2E/DX2 ! ! D11 D(8,3,4,9) -9.0333 estimate D2E/DX2 ! ! D12 D(8,3,4,10) -178.4784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773810 1.865079 0.000000 2 6 0 -2.460317 0.793651 0.000000 3 6 0 -2.480159 -1.051587 0.000000 4 6 0 0.198413 -1.706349 0.000000 5 1 0 -0.496334 2.896826 0.023105 6 1 0 0.178038 1.924603 0.040764 7 1 0 -3.630180 1.329365 -0.058947 8 1 0 -3.828525 -1.567460 -0.064135 9 1 0 0.852409 -2.619048 0.058430 10 1 0 1.090423 -1.289683 0.064659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.998066 0.000000 3 C 3.379138 1.845345 0.000000 4 C 3.701394 3.649499 2.757437 0.000000 5 H 1.068656 2.877691 4.418830 4.655365 0.000000 6 H 0.954577 2.870824 3.990662 3.631238 1.183345 7 H 2.906771 1.288039 2.644798 4.886426 3.504947 8 H 4.595403 2.729643 1.445106 4.029843 5.571441 9 H 4.770262 4.756478 3.683253 1.124342 5.678487 10 H 3.664978 4.117307 3.579095 0.986648 4.477318 6 7 8 9 10 6 H 0.000000 7 H 3.855746 0.000000 8 H 5.315831 2.903613 0.000000 9 H 4.593458 5.974726 4.799167 0.000000 10 H 3.341355 5.399888 4.928468 1.350519 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 -1.464419 -1.264301 0.009588 2 6 0 -1.209470 0.717326 -0.011003 3 6 0 0.453133 1.517979 -0.012520 4 6 0 2.182174 -0.629791 0.018546 5 1 0 -2.280962 -1.953444 -0.009532 6 1 0 -1.114425 -2.151910 -0.019930 7 1 0 -2.191052 1.550073 0.034545 8 1 0 0.348120 2.958467 0.035384 9 1 0 3.286343 -0.835502 -0.032818 10 1 0 2.183469 -1.614966 -0.035321 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2603233 3.8840815 2.3972290 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.767349949915 -2.389182179585 0.018119341520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.285567779135 1.355550125755 -0.020793089206 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 C3 Shell 3 SP 6 bf 9 - 12 0.856297691717 2.868563790920 -0.023658554723 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 C4 Shell 4 SP 6 bf 13 - 16 4.123710502821 -1.190131581558 0.035047699808 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 17 - 17 -4.310393423892 -3.691473240991 -0.018013350564 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 H6 Shell 6 S 6 bf 18 - 18 -2.105958286802 -4.066521329625 -0.037662396437 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 H7 Shell 7 S 6 bf 19 - 19 -4.140487594709 2.929213706963 0.065280533328 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 H8 Shell 8 S 6 bf 20 - 20 0.657850786260 5.590692916002 0.066866939563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 6.210287306203 -1.578869379713 -0.062016185412 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 4.126158420016 -3.051843605826 -0.066747924871 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 59.9175197857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.797277598393 A.U. after 36 cycles NFock= 35 Conv=0.91D-08 -V/T= 1.0674 ********************************************************************** 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 -- -0.86881 -0.85022 -0.71261 -0.60510 -0.44518 Alpha occ. eigenvalues -- -0.42951 -0.41822 -0.39357 -0.36804 -0.31617 Alpha occ. eigenvalues -- -0.27329 Alpha virt. eigenvalues -- -0.02362 0.01188 0.04045 0.05747 0.12501 Alpha virt. eigenvalues -- 0.14560 0.18567 0.20252 0.21779 0.26353 Alpha virt. eigenvalues -- 0.27552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.86881 -0.85022 -0.71261 -0.60510 -0.44518 1 1 C 1S 0.67796 -0.07233 0.02247 -0.06881 -0.22408 2 1PX -0.04299 0.00947 0.02051 0.00825 -0.31727 3 1PY -0.23919 0.02619 0.12409 -0.19817 -0.35269 4 1PZ -0.00696 0.00070 0.00068 -0.00100 -0.00314 5 2 C 1S 0.08402 -0.00610 0.61503 -0.51213 -0.14594 6 1PX -0.01119 0.00506 0.08979 0.25927 -0.38532 7 1PY -0.06777 0.00666 0.15495 -0.02464 0.42134 8 1PZ 0.00001 -0.00002 0.00190 -0.00346 0.01539 9 3 C 1S 0.01038 0.01212 0.64192 0.59952 -0.04548 10 1PX -0.00575 0.00814 -0.14025 0.12798 0.06390 11 1PY -0.00859 -0.00969 -0.00467 0.12518 0.30123 12 1PZ -0.00003 0.00002 0.00092 -0.00028 0.00889 13 4 C 1S 0.07519 0.70906 0.00322 0.01001 -0.03215 14 1PX 0.00765 0.11525 -0.01612 -0.01625 0.14298 15 1PY -0.02039 -0.17922 0.01709 0.02569 0.02598 16 1PZ -0.00142 -0.01329 0.00021 0.00034 -0.00245 17 5 H 1S 0.45157 -0.05039 -0.03642 0.03047 0.21807 18 6 H 1S 0.50369 -0.05094 -0.04217 0.06816 -0.02458 19 7 H 1S 0.02135 -0.00241 0.28860 -0.37894 0.36784 20 8 H 1S 0.00064 0.00043 0.23348 0.28983 0.24458 21 9 H 1S 0.04317 0.42916 -0.00804 -0.00688 0.10839 22 10 H 1S 0.05662 0.50588 -0.00699 -0.00975 -0.05500 6 7 8 9 10 O O O O O Eigenvalues -- -0.42951 -0.41822 -0.39357 -0.36804 -0.31617 1 1 C 1S 0.08481 -0.14814 0.20834 0.02372 0.01805 2 1PX -0.10163 0.60866 0.37347 0.07575 0.05222 3 1PY 0.16702 -0.40052 0.27900 0.02523 0.01808 4 1PZ 0.00400 -0.01408 0.00950 0.00362 0.00357 5 2 C 1S 0.02581 0.01817 -0.04955 -0.06483 -0.12115 6 1PX 0.03754 0.10194 -0.35634 -0.25142 -0.34074 7 1PY -0.14944 0.28141 -0.28323 -0.03283 -0.04404 8 1PZ -0.00319 0.00071 0.00952 0.00895 0.00697 9 3 C 1S 0.02632 -0.05958 -0.05698 0.07571 0.35130 10 1PX 0.02988 -0.11912 0.17331 0.26613 0.51651 11 1PY -0.03524 -0.08489 0.45112 -0.05258 -0.36919 12 1PZ -0.00188 0.00011 0.01265 -0.00267 -0.03489 13 4 C 1S 0.04431 0.00088 -0.09766 0.48484 -0.21234 14 1PX 0.52891 0.14390 0.09201 -0.44022 0.16252 15 1PY 0.45827 0.11197 -0.11412 0.54553 -0.21655 16 1PZ 0.00565 0.00110 -0.00903 0.05138 -0.03033 17 5 H 1S 0.04570 -0.32290 -0.26238 -0.05435 -0.04412 18 6 H 1S -0.09436 0.38605 0.08837 0.02916 0.02288 19 7 H 1S -0.08498 0.08690 0.08123 0.13739 0.19132 20 8 H 1S -0.02511 -0.09482 0.41753 -0.04638 -0.40300 21 9 H 1S 0.48229 0.12908 0.04541 -0.23037 0.08849 22 10 H 1S -0.42909 -0.11123 0.04176 -0.19530 0.08659 11 12 13 14 15 O V V V V Eigenvalues -- -0.27329 -0.02362 0.01188 0.04045 0.05747 1 1 C 1S 0.02497 0.01002 0.00158 -0.03498 -0.37922 2 1PX 0.00653 0.00415 0.00061 -0.00526 -0.06230 3 1PY 0.00980 -0.01366 -0.00028 -0.04869 -0.41268 4 1PZ 0.67758 0.68966 0.04955 0.24832 0.01119 5 2 C 1S -0.02424 0.00501 -0.00195 0.04947 0.46402 6 1PX 0.02275 -0.00518 -0.00519 -0.01069 0.02702 7 1PY 0.02476 0.02061 0.00070 -0.03723 -0.46323 8 1PZ 0.70535 -0.52051 -0.07402 -0.46742 0.08079 9 3 C 1S 0.00191 -0.00620 0.00891 -0.00547 -0.10723 10 1PX -0.01749 -0.00629 0.00233 0.06196 0.38665 11 1PY -0.01551 0.01984 -0.00162 -0.02478 0.03908 12 1PZ 0.19989 -0.49998 0.05404 0.83572 -0.08192 13 4 C 1S -0.00189 0.00357 -0.00513 -0.00536 -0.01248 14 1PX 0.00194 -0.00347 0.04058 -0.00183 0.00442 15 1PY -0.00214 0.00509 -0.06025 0.00243 -0.00626 16 1PZ 0.00758 -0.04549 0.99177 -0.09253 0.01298 17 5 H 1S -0.00472 -0.00411 -0.00105 0.00725 0.09407 18 6 H 1S -0.00788 -0.00406 -0.00022 0.00849 0.10162 19 7 H 1S 0.01123 -0.00575 0.00045 -0.02282 -0.19305 20 8 H 1S -0.00976 0.00395 -0.01055 0.01064 0.13641 21 9 H 1S 0.00127 -0.00180 0.00148 0.00252 0.00336 22 10 H 1S 0.00049 -0.00134 0.00118 0.00275 0.00714 16 17 18 19 20 V V V V V Eigenvalues -- 0.12501 0.14560 0.18567 0.20252 0.21779 1 1 C 1S 0.16883 -0.00779 -0.06366 -0.00491 -0.11122 2 1PX 0.03964 -0.00516 0.08240 0.01455 0.59508 3 1PY 0.17162 -0.00591 -0.04486 0.00223 0.03682 4 1PZ -0.01526 0.00011 0.00503 0.00001 -0.00124 5 2 C 1S 0.12422 0.14992 -0.22314 0.00508 0.02006 6 1PX 0.43217 -0.03393 0.50374 -0.00627 -0.12018 7 1PY 0.49246 0.07935 -0.36840 0.00703 0.06023 8 1PZ 0.00072 0.00758 -0.02236 0.00036 0.00232 9 3 C 1S -0.21922 0.17224 -0.00427 0.00162 0.01174 10 1PX 0.64738 0.00469 0.05250 -0.00106 -0.03339 11 1PY 0.08296 0.70100 0.19780 0.02775 -0.02829 12 1PZ -0.00640 0.02128 0.00623 -0.00023 -0.00045 13 4 C 1S -0.01707 0.03321 0.00430 -0.10582 0.00173 14 1PX 0.00428 0.01304 -0.00118 -0.62546 0.01786 15 1PY -0.00353 0.01027 -0.00145 -0.26168 0.00811 16 1PZ 0.00439 -0.00729 -0.00109 0.00847 -0.00005 17 5 H 1S 0.00115 -0.00462 0.13081 0.01972 0.67393 18 6 H 1S -0.07253 0.01314 -0.07177 -0.00934 -0.38059 19 7 H 1S -0.05145 -0.20341 0.68309 -0.01078 -0.10825 20 8 H 1S 0.11409 -0.63567 -0.12843 -0.01832 0.00990 21 9 H 1S 0.00370 -0.03523 -0.00070 0.63943 -0.01669 22 10 H 1S 0.01280 -0.00615 -0.00469 -0.34369 0.01025 21 22 V V Eigenvalues -- 0.26353 0.27552 1 1 C 1S -0.01974 -0.46378 2 1PX -0.00416 -0.03828 3 1PY 0.02121 0.53820 4 1PZ 0.00080 0.01893 5 2 C 1S -0.00353 -0.04704 6 1PX -0.00196 0.02054 7 1PY -0.00003 0.05700 8 1PZ -0.00005 -0.00430 9 3 C 1S -0.00411 -0.00346 10 1PX -0.01844 0.00405 11 1PY 0.02481 -0.00291 12 1PZ -0.00115 0.00027 13 4 C 1S -0.43089 0.01626 14 1PX -0.20748 0.01101 15 1PY 0.55944 -0.02067 16 1PZ 0.03913 -0.00148 17 5 H 1S 0.01093 0.28788 18 6 H 1S 0.02461 0.63479 19 7 H 1S 0.00049 0.00876 20 8 H 1S -0.01401 0.00165 21 9 H 1S 0.28160 -0.01216 22 10 H 1S 0.61214 -0.02475 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.18873 2 1PX 0.04616 1.26373 3 1PY 0.12839 -0.06059 1.00833 4 1PZ 0.03499 0.00153 0.03766 0.91901 5 2 C 1S 0.24801 0.05912 0.37634 -0.03383 1.38372 6 1PX -0.07027 0.03044 -0.09556 0.01942 0.11043 7 1PY -0.49997 -0.10331 -0.65236 0.01706 0.12570 8 1PZ 0.03280 0.01016 0.00918 0.95603 -0.03673 9 3 C 1S -0.00620 -0.00784 -0.00928 0.00627 0.10022 10 1PX 0.08146 0.02887 0.10644 -0.01196 -0.50209 11 1PY 0.02787 0.00534 0.03199 -0.01539 -0.17580 12 1PZ 0.00957 0.00292 0.00294 0.27078 -0.00342 13 4 C 1S -0.00565 -0.00196 -0.00297 -0.00196 0.00775 14 1PX 0.00163 -0.00343 0.00040 0.00169 -0.00402 15 1PY -0.00117 0.00093 -0.00453 -0.00231 0.00677 16 1PZ -0.00035 -0.00040 -0.00076 0.01028 0.00209 17 5 H 1S 0.50570 -0.79040 -0.27052 -0.01047 -0.02857 18 6 H 1S 0.59833 0.53254 -0.55307 -0.02737 -0.03779 19 7 H 1S -0.06275 -0.00502 -0.08660 0.01454 0.56538 20 8 H 1S 0.04238 0.01142 0.05370 -0.00784 -0.02294 21 9 H 1S 0.00327 0.00258 0.00075 0.00109 0.00100 22 10 H 1S 0.00073 0.00163 0.00269 0.00064 -0.00523 6 7 8 9 10 6 1PX 1.08504 7 1PY -0.01243 0.78431 8 1PZ 0.00264 0.04342 0.99601 9 3 C 1S 0.21414 0.08488 0.00450 1.82088 10 1PX -0.64002 -0.23302 -0.00922 0.36681 0.84654 11 1PY -0.23211 -0.01032 -0.01088 -0.19428 -0.16255 12 1PZ 0.01825 0.01440 0.28198 -0.02566 -0.03940 13 4 C 1S 0.00995 0.00201 -0.00016 -0.02462 0.01559 14 1PX -0.00634 0.00227 0.00015 -0.00249 -0.01685 15 1PY 0.00674 0.00013 -0.00052 -0.00017 0.03030 16 1PZ 0.00426 0.00172 0.01090 -0.01176 -0.00779 17 5 H 1S 0.01237 0.06956 -0.00761 0.00963 -0.04576 18 6 H 1S 0.01296 0.08502 -0.00881 -0.00153 -0.00803 19 7 H 1S -0.67416 0.41813 0.03824 0.01426 0.14153 20 8 H 1S -0.01755 0.01978 -0.00583 0.29723 -0.23489 21 9 H 1S 0.00060 -0.00078 0.00021 0.01500 0.00340 22 10 H 1S -0.00552 -0.00176 0.00011 0.01495 0.00083 11 12 13 14 15 11 1PY 0.91572 12 1PZ 0.03665 0.08285 13 4 C 1S -0.01743 0.00829 1.60246 14 1PX 0.02739 -0.00531 -0.31178 1.12687 15 1PY -0.02593 0.00724 0.42580 -0.09028 1.22847 16 1PZ 0.00692 0.00458 0.04605 -0.05423 0.08136 17 5 H 1S -0.01412 -0.00163 0.00358 -0.00153 0.00059 18 6 H 1S -0.00389 -0.00281 -0.00017 -0.00263 0.00024 19 7 H 1S 0.03219 0.00009 -0.00090 -0.00070 -0.00047 20 8 H 1S 0.91503 0.03973 0.03457 -0.01411 0.01983 21 9 H 1S -0.00149 -0.00314 0.38107 0.91833 0.02032 22 10 H 1S -0.00288 -0.00313 0.45667 -0.17585 -0.86554 16 17 18 19 20 16 1PZ 0.00783 17 5 H 1S 0.00056 0.87276 18 6 H 1S -0.00025 0.14712 0.86102 19 7 H 1S -0.00149 -0.00260 0.04176 0.87926 20 8 H 1S 0.01058 -0.01161 -0.00727 -0.01648 1.09388 21 9 H 1S -0.03617 -0.00271 0.00145 -0.00149 -0.01504 22 10 H 1S -0.04450 0.00036 0.00250 0.00272 -0.00947 21 22 21 9 H 1S 1.02026 22 10 H 1S 0.09391 1.01232 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.18873 2 1PX 0.00000 1.26373 3 1PY 0.00000 0.00000 1.00833 4 1PZ 0.00000 0.00000 0.00000 0.91901 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.38372 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08504 7 1PY 0.00000 0.78431 8 1PZ 0.00000 0.00000 0.99601 9 3 C 1S 0.00000 0.00000 0.00000 1.82088 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84654 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.91572 12 1PZ 0.00000 0.08285 13 4 C 1S 0.00000 0.00000 1.60246 14 1PX 0.00000 0.00000 0.00000 1.12687 15 1PY 0.00000 0.00000 0.00000 0.00000 1.22847 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.00783 17 5 H 1S 0.00000 0.87276 18 6 H 1S 0.00000 0.00000 0.86102 19 7 H 1S 0.00000 0.00000 0.00000 0.87926 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 1.09388 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 1.02026 22 10 H 1S 0.00000 1.01232 Gross orbital populations: 1 1 1 C 1S 1.18873 2 1PX 1.26373 3 1PY 1.00833 4 1PZ 0.91901 5 2 C 1S 1.38372 6 1PX 1.08504 7 1PY 0.78431 8 1PZ 0.99601 9 3 C 1S 1.82088 10 1PX 0.84654 11 1PY 0.91572 12 1PZ 0.08285 13 4 C 1S 1.60246 14 1PX 1.12687 15 1PY 1.22847 16 1PZ 0.00783 17 5 H 1S 0.87276 18 6 H 1S 0.86102 19 7 H 1S 0.87926 20 8 H 1S 1.09388 21 9 H 1S 1.02026 22 10 H 1S 1.01232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249067 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.665992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.965642 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872763 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.879258 0.000000 0.000000 0.000000 8 H 0.000000 1.093875 0.000000 0.000000 9 H 0.000000 0.000000 1.020256 0.000000 10 H 0.000000 0.000000 0.000000 1.012320 Mulliken charges: 1 1 C -0.379808 2 C -0.249067 3 C 0.334008 4 C 0.034358 5 H 0.127237 6 H 0.138982 7 H 0.120742 8 H -0.093875 9 H -0.020256 10 H -0.012320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113589 2 C -0.128326 3 C 0.240132 4 C 0.001782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3803 Y= -0.9690 Z= -0.1025 Tot= 1.0460 N-N= 5.991751978570D+01 E-N=-9.505016152963D+01 KE=-1.182887126702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.868815 -0.888836 2 O -0.850223 -0.851964 3 O -0.712605 -0.719710 4 O -0.605101 -0.628605 5 O -0.445179 -0.470706 6 O -0.429511 -0.444246 7 O -0.418219 -0.422613 8 O -0.393575 -0.426859 9 O -0.368045 -0.385421 10 O -0.316166 -0.360672 11 O -0.273287 -0.314804 12 V -0.023625 -0.288630 13 V 0.011878 -0.285457 14 V 0.040452 -0.264671 15 V 0.057466 -0.293436 16 V 0.125006 -0.203611 17 V 0.145595 -0.248428 18 V 0.185670 -0.227579 19 V 0.202521 -0.202277 20 V 0.217792 -0.204797 21 V 0.263526 -0.165873 22 V 0.275523 -0.164880 Total kinetic energy from orbitals=-1.182887126702D+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 -0.189626055 -0.075410577 -0.004133213 2 6 0.058394414 0.009552762 -0.002021135 3 6 -0.064623650 0.075436850 -0.002247226 4 6 -0.011479655 -0.043693791 -0.002776177 5 1 -0.060477911 0.043290814 -0.001383593 6 1 0.076433390 -0.076024875 0.003862558 7 1 0.091432336 -0.023655961 0.003190614 8 1 0.086018137 0.048143759 0.003540790 9 1 -0.027484380 -0.023576321 -0.001298645 10 1 0.041413374 0.065937340 0.003266026 ------------------------------------------------------------------- Cartesian Forces: Max 0.189626055 RMS 0.057822609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.204580848 RMS 0.056387766 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 --- 0.00230 0.00230 0.00230 0.00236 0.00239 Eigenvalues --- 0.00239 0.00261 0.02469 0.08900 0.12509 Eigenvalues --- 0.12881 0.15956 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19212 0.21994 0.22003 Eigenvalues --- 0.31128 0.37400 0.50115 0.56656 RFO step: Lambda=-2.61441549D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.08366712 RMS(Int)= 0.00247057 Iteration 2 RMS(Cart)= 0.00335903 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77580 -0.20458 0.00000 -0.21347 -0.21347 3.56233 R2 2.01947 0.02606 0.00000 0.01500 0.01500 2.03447 R3 1.80389 0.07164 0.00000 0.03164 0.03164 1.83553 R4 3.48720 -0.12250 0.00000 -0.11588 -0.11588 3.37131 R5 2.43404 -0.09303 0.00000 -0.07500 -0.07500 2.35904 R6 5.21080 0.00270 0.00000 0.00345 0.00345 5.21425 R7 2.73085 -0.09760 0.00000 -0.09145 -0.09145 2.63940 R8 2.12470 0.00308 0.00000 0.00197 0.00197 2.12667 R9 1.86449 0.06550 0.00000 0.03141 0.03141 1.89590 A1 2.39923 -0.04537 0.00000 -0.03936 -0.03936 2.35987 A2 2.63643 -0.05018 0.00000 -0.04354 -0.04354 2.59289 A3 1.24503 0.09532 0.00000 0.08271 0.08271 1.32775 A4 2.14752 -0.01193 0.00000 -0.00907 -0.00907 2.13845 A5 2.14552 -0.01421 0.00000 -0.01299 -0.01299 2.13253 A6 1.98901 0.02608 0.00000 0.02198 0.02198 2.01099 A7 1.79979 0.01414 0.00000 0.01072 0.01073 1.81051 A8 1.94657 -0.02641 0.00000 -0.02217 -0.02217 1.92440 A9 2.53502 0.01225 0.00000 0.01140 0.01140 2.54641 A10 2.43072 -0.02498 0.00000 -0.02166 -0.02166 2.40905 A11 2.46219 -0.02699 0.00000 -0.02340 -0.02340 2.43879 A12 1.38323 0.05169 0.00000 0.04486 0.04486 1.42809 D1 -3.10961 -0.00075 0.00000 -0.00116 -0.00115 -3.11075 D2 0.08654 -0.00020 0.00000 -0.00016 -0.00017 0.08637 D3 -0.08835 0.00012 0.00000 0.00005 0.00006 -0.08830 D4 3.10779 0.00067 0.00000 0.00105 0.00104 3.10883 D5 0.00000 0.00070 0.00000 0.00056 0.00057 0.00057 D6 -3.09387 0.00043 0.00000 0.00069 0.00069 -3.09317 D7 3.09149 -0.00085 0.00000 -0.00127 -0.00128 3.09021 D8 -0.00237 -0.00112 0.00000 -0.00114 -0.00116 -0.00353 D9 3.06186 0.00142 0.00000 0.00185 0.00185 3.06371 D10 0.10449 0.00024 0.00000 0.00021 0.00021 0.10470 D11 -0.15766 -0.00033 0.00000 -0.00033 -0.00034 -0.15800 D12 -3.11504 -0.00151 0.00000 -0.00197 -0.00197 -3.11701 Item Value Threshold Converged? Maximum Force 0.204581 0.000450 NO RMS Force 0.056388 0.000300 NO Maximum Displacement 0.240873 0.001800 NO RMS Displacement 0.086485 0.001200 NO Predicted change in Energy=-8.988777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836077 1.788576 -0.002147 2 6 0 -2.437450 0.793981 -0.000156 3 6 0 -2.458627 -0.989914 0.000310 4 6 0 0.213767 -1.676808 -0.000899 5 1 0 -0.586975 2.835705 0.020708 6 1 0 0.134225 1.797139 0.041470 7 1 0 -3.558941 1.339256 -0.057713 8 1 0 -3.773108 -1.458008 -0.061560 9 1 0 0.837368 -2.611790 0.057570 10 1 0 1.115776 -1.242742 0.066295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.885105 0.000000 3 C 3.217559 1.784022 0.000000 4 C 3.620920 3.624052 2.759260 0.000000 5 H 1.076593 2.755600 4.258974 4.583058 0.000000 6 H 0.971319 2.760719 3.806868 3.475115 1.264586 7 H 2.760248 1.248351 2.576644 4.830445 3.328377 8 H 4.378355 2.619009 1.396710 3.993335 5.347353 9 H 4.708206 4.725150 3.673873 1.125384 5.630747 10 H 3.606009 4.096104 3.583941 1.003268 4.419860 6 7 8 9 10 6 H 0.000000 7 H 3.722764 0.000000 8 H 5.086634 2.805453 0.000000 9 H 4.464675 5.911987 4.754145 0.000000 10 H 3.194516 5.341823 4.895290 1.397097 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 -1.316464 -1.288748 0.010016 2 6 0 -1.251465 0.595120 -0.010851 3 6 0 0.284915 1.501909 -0.012485 4 6 0 2.211410 -0.473222 0.019007 5 1 0 -2.100319 -2.026477 -0.009438 6 1 0 -0.840449 -2.134807 -0.022469 7 1 0 -2.283112 1.296591 0.034127 8 1 0 0.035890 2.875451 0.034067 9 1 0 3.333051 -0.548896 -0.032793 10 1 0 2.284560 -1.472217 -0.037615 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7342976 4.0044061 2.5115022 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 60.6633923903 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 -0.000009 -0.000008 -0.040102 Ang= -4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702138462440 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0589 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 -0.193094619 -0.074777030 -0.000490998 2 6 0.086162636 0.016620909 -0.004328565 3 6 -0.062589662 0.079897395 -0.001354421 4 6 -0.003085194 -0.040685209 -0.002467761 5 1 -0.053379190 0.027292773 -0.002124960 6 1 0.057394860 -0.067783594 0.002381382 7 1 0.080543817 -0.022764378 0.003618702 8 1 0.081865393 0.042874591 0.003172431 9 1 -0.026863307 -0.016822238 -0.001274116 10 1 0.033045265 0.056146780 0.002868306 ------------------------------------------------------------------- Cartesian Forces: Max 0.193094619 RMS 0.056240894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.221436161 RMS 0.055060881 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= -9.51D-02 DEPred=-8.99D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0007D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12383119 RMS(Int)= 0.04001137 Iteration 2 RMS(Cart)= 0.05074009 RMS(Int)= 0.00475929 Iteration 3 RMS(Cart)= 0.00636237 RMS(Int)= 0.00003000 Iteration 4 RMS(Cart)= 0.00000377 RMS(Int)= 0.00002992 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56233 -0.22144 -0.42693 0.00000 -0.42693 3.13540 R2 2.03447 0.01415 0.03000 0.00000 0.03000 2.06446 R3 1.83553 0.05684 0.06327 0.00000 0.06327 1.89880 R4 3.37131 -0.12167 -0.23177 0.00000 -0.23177 3.13954 R5 2.35904 -0.08247 -0.15000 0.00000 -0.15000 2.20904 R6 5.21425 0.00334 0.00689 0.00000 0.00689 5.22114 R7 2.63940 -0.09156 -0.18291 0.00000 -0.18291 2.45649 R8 2.12667 -0.00098 0.00394 0.00000 0.00394 2.13061 R9 1.89590 0.05419 0.06282 0.00000 0.06282 1.95872 A1 2.35987 -0.03732 -0.07872 0.00000 -0.07873 2.28114 A2 2.59289 -0.04406 -0.08707 0.00000 -0.08708 2.50581 A3 1.32775 0.08121 0.16542 0.00000 0.16542 1.49316 A4 2.13845 -0.01171 -0.01814 0.00000 -0.01814 2.12031 A5 2.13253 -0.01153 -0.02597 0.00000 -0.02597 2.10656 A6 2.01099 0.02323 0.04396 0.00000 0.04396 2.05495 A7 1.81051 0.01244 0.02145 0.00000 0.02145 1.83196 A8 1.92440 -0.02320 -0.04435 0.00000 -0.04434 1.88005 A9 2.54641 0.01073 0.02280 0.00000 0.02279 2.56921 A10 2.40905 -0.02212 -0.04332 0.00000 -0.04333 2.36573 A11 2.43879 -0.02345 -0.04680 0.00000 -0.04680 2.39198 A12 1.42809 0.04531 0.08973 0.00000 0.08972 1.51781 D1 -3.11075 -0.00073 -0.00230 0.00000 -0.00224 -3.11300 D2 0.08637 -0.00101 -0.00033 0.00000 -0.00038 0.08599 D3 -0.08830 0.00087 0.00011 0.00000 0.00017 -0.08813 D4 3.10883 0.00058 0.00208 0.00000 0.00202 3.11085 D5 0.00057 0.00027 0.00114 0.00000 0.00123 0.00180 D6 -3.09317 0.00012 0.00138 0.00000 0.00141 -3.09177 D7 3.09021 -0.00041 -0.00255 0.00000 -0.00258 3.08764 D8 -0.00353 -0.00057 -0.00231 0.00000 -0.00240 -0.00593 D9 3.06371 0.00125 0.00370 0.00000 0.00372 3.06743 D10 0.10470 0.00041 0.00042 0.00000 0.00044 0.10514 D11 -0.15800 -0.00046 -0.00067 0.00000 -0.00069 -0.15869 D12 -3.11701 -0.00130 -0.00395 0.00000 -0.00397 -3.12097 Item Value Threshold Converged? Maximum Force 0.221436 0.000450 NO RMS Force 0.055061 0.000300 NO Maximum Displacement 0.484719 0.001800 NO RMS Displacement 0.173425 0.001200 NO Predicted change in Energy=-1.862331D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960129 1.640696 -0.006255 2 6 0 -2.388309 0.796211 -0.000611 3 6 0 -2.414086 -0.864964 0.000928 4 6 0 0.243733 -1.619704 -0.002738 5 1 0 -0.768224 2.715948 0.015829 6 1 0 0.038470 1.540637 0.042919 7 1 0 -3.412952 1.356234 -0.055238 8 1 0 -3.656995 -1.241406 -0.056143 9 1 0 0.802920 -2.596983 0.055733 10 1 0 1.165530 -1.151271 0.069452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.659183 0.000000 3 C 2.896959 1.661375 0.000000 4 C 3.475558 3.572716 2.762906 0.000000 5 H 1.092466 2.512038 3.941067 4.452222 0.000000 6 H 1.004802 2.538763 3.435652 3.167329 1.425778 7 H 2.469749 1.168975 2.436104 4.714903 2.974636 8 H 3.947416 2.400944 1.299919 3.919393 4.900085 9 H 4.590219 4.658421 3.654042 1.127468 5.540516 10 H 3.509876 4.053069 3.591701 1.036509 4.324079 6 7 8 9 10 6 H 0.000000 7 H 3.457738 0.000000 8 H 4.626666 2.609079 0.000000 9 H 4.207665 5.780469 4.662719 0.000000 10 H 2.918447 5.221649 4.825002 1.490557 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 -1.101065 -1.247809 0.010801 2 6 0 -1.281995 0.401343 -0.010422 3 6 0 0.031677 1.418411 -0.012446 4 6 0 2.229737 -0.255248 0.019928 5 1 0 -1.846137 -2.046530 -0.009069 6 1 0 -0.421715 -1.987160 -0.027561 7 1 0 -2.345024 0.885669 0.033167 8 1 0 -0.413011 2.639126 0.031107 9 1 0 3.347454 -0.116922 -0.032601 10 1 0 2.408310 -1.274366 -0.042211 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0116460 4.1945271 2.7535259 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 62.3464381159 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998326 -0.000010 -0.000020 -0.057831 Ang= -6.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.522134214382 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0429 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 -0.183146057 -0.065964224 0.003920071 2 6 0.126024265 0.023121300 -0.005943756 3 6 -0.055110056 0.078531872 0.000035227 4 6 0.011201349 -0.034326229 -0.002066839 5 1 -0.038709806 0.005456231 -0.002779024 6 1 0.028690028 -0.051468799 0.000481269 7 1 0.050690110 -0.016403904 0.003128212 8 1 0.067277026 0.028163722 0.002195922 9 1 -0.024569009 -0.005079018 -0.001092495 10 1 0.017652150 0.037969049 0.002121412 ------------------------------------------------------------------- Cartesian Forces: Max 0.183146057 RMS 0.051782509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.223271144 RMS 0.048831883 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.062 exceeds DXMaxT= 0.505 scaled by 0.950 Quartic linear search produced a step of 1.68180. Iteration 1 RMS(Cart)= 0.14562320 RMS(Int)= 0.09954580 Iteration 2 RMS(Cart)= 0.09283824 RMS(Int)= 0.05546524 Iteration 3 RMS(Cart)= 0.04694854 RMS(Int)= 0.02066341 Iteration 4 RMS(Cart)= 0.02765259 RMS(Int)= 0.00012348 Iteration 5 RMS(Cart)= 0.00011720 RMS(Int)= 0.00009558 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13540 -0.22327 -0.71801 0.00000 -0.71801 2.41739 R2 2.06446 -0.00149 0.05045 0.00000 0.05045 2.11491 R3 1.89880 0.03366 0.10642 0.00000 0.10642 2.00522 R4 3.13954 -0.10550 -0.38979 0.00000 -0.38979 2.74976 R5 2.20904 -0.05244 -0.25227 0.00000 -0.25227 1.95677 R6 5.22114 0.00452 0.01159 0.00000 0.01159 5.23272 R7 2.45649 -0.07258 -0.30761 0.00000 -0.30761 2.14888 R8 2.13061 -0.00784 0.00662 0.00000 0.00662 2.13723 R9 1.95872 0.03301 0.10564 0.00000 0.10564 2.06436 A1 2.28114 -0.02324 -0.13241 0.00000 -0.13244 2.14870 A2 2.50581 -0.03423 -0.14645 0.00000 -0.14648 2.35933 A3 1.49316 0.05741 0.27820 0.00000 0.27817 1.77133 A4 2.12031 -0.01065 -0.03050 0.00000 -0.03051 2.08980 A5 2.10656 -0.00561 -0.04368 0.00000 -0.04367 2.06289 A6 2.05495 0.01627 0.07393 0.00000 0.07391 2.12886 A7 1.83196 0.00703 0.03608 0.00000 0.03609 1.86805 A8 1.88005 -0.01260 -0.07458 0.00000 -0.07457 1.80548 A9 2.56921 0.00554 0.03833 0.00000 0.03832 2.60753 A10 2.36573 -0.01711 -0.07287 0.00000 -0.07288 2.29285 A11 2.39198 -0.01693 -0.07871 0.00000 -0.07872 2.31326 A12 1.51781 0.03379 0.15090 0.00000 0.15089 1.66870 D1 -3.11300 -0.00087 -0.00377 0.00000 -0.00359 -3.11659 D2 0.08599 -0.00175 -0.00065 0.00000 -0.00083 0.08516 D3 -0.08813 0.00155 0.00028 0.00000 0.00046 -0.08767 D4 3.11085 0.00068 0.00340 0.00000 0.00322 3.11408 D5 0.00180 -0.00027 0.00207 0.00000 0.00234 0.00414 D6 -3.09177 -0.00006 0.00236 0.00000 0.00244 -3.08933 D7 3.08764 -0.00008 -0.00433 0.00000 -0.00441 3.08323 D8 -0.00593 0.00013 -0.00404 0.00000 -0.00431 -0.01024 D9 3.06743 0.00077 0.00625 0.00000 0.00630 3.07373 D10 0.10514 0.00071 0.00075 0.00000 0.00080 0.10594 D11 -0.15869 -0.00067 -0.00116 0.00000 -0.00121 -0.15990 D12 -3.12097 -0.00072 -0.00667 0.00000 -0.00672 -3.12769 Item Value Threshold Converged? Maximum Force 0.223271 0.000450 NO RMS Force 0.048832 0.000300 NO Maximum Displacement 0.816094 0.001800 NO RMS Displacement 0.292574 0.001200 NO Predicted change in Energy=-2.465726D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167789 1.409095 -0.012458 2 6 0 -2.294832 0.804046 -0.001883 3 6 0 -2.333116 -0.650555 0.002026 4 6 0 0.292208 -1.530999 -0.005983 5 1 0 -1.072215 2.523989 0.007450 6 1 0 -0.151715 1.108778 0.045595 7 1 0 -3.157180 1.375133 -0.051219 8 1 0 -3.444574 -0.885952 -0.046215 9 1 0 0.731894 -2.571360 0.052533 10 1 0 1.247276 -1.006778 0.074033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.279228 0.000000 3 C 2.366506 1.455109 0.000000 4 C 3.282648 3.485000 2.769038 0.000000 5 H 1.119160 2.110234 3.415791 4.278405 0.000000 6 H 1.061115 2.165194 2.802795 2.677340 1.688667 7 H 1.990059 1.035480 2.187540 4.510646 2.381259 8 H 3.232976 2.044496 1.137136 3.792261 4.154356 9 H 4.411013 4.534026 3.617503 1.130972 5.405499 10 H 3.417083 3.978866 3.598790 1.092413 4.225019 6 7 8 9 10 6 H 0.000000 7 H 3.018797 0.000000 8 H 3.851013 2.279282 0.000000 9 H 3.784736 5.541703 4.504801 0.000000 10 H 2.536447 5.008835 4.694946 1.647422 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921398 -1.041445 0.011819 2 6 0 -1.252410 0.194035 -0.009235 3 6 0 -0.218789 1.218223 -0.012512 4 6 0 2.220747 -0.091387 0.021484 5 1 0 -1.668103 -1.874849 -0.007932 6 1 0 -0.006259 -1.576401 -0.036201 7 1 0 -2.259482 0.431472 0.031369 8 1 0 -0.808871 2.189544 0.025143 9 1 0 3.280309 0.300479 -0.032062 10 1 0 2.493507 -1.146805 -0.049656 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5405713 4.4132822 3.1930460 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 65.9199630792 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 0.000011 -0.000045 -0.050098 Ang= 5.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368639068120 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 1.0291 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 0.079978896 0.075946186 0.007943920 2 6 -0.035189795 -0.048107709 -0.004469697 3 6 -0.034018712 -0.001959270 0.003307624 4 6 0.028842337 -0.023271035 -0.001818719 5 1 -0.006640178 -0.006922156 -0.003217664 6 1 0.007316362 -0.019799245 -0.001822736 7 1 -0.033446444 0.013727537 0.000317934 8 1 0.015928186 -0.010850850 -0.000720614 9 1 -0.018191516 0.010515431 -0.000503158 10 1 -0.004579136 0.010721111 0.000983109 ------------------------------------------------------------------- Cartesian Forces: Max 0.079978896 RMS 0.026556872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094318234 RMS 0.019677377 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.00240 Eigenvalues --- 0.00254 0.00279 0.02468 0.09708 0.12593 Eigenvalues --- 0.14325 0.15867 0.15973 0.15996 0.16000 Eigenvalues --- 0.16000 0.18487 0.21937 0.21997 0.31082 Eigenvalues --- 0.36858 0.40340 0.48046 0.55160 RFO step: Lambda=-3.42078947D-02 EMin= 2.29999905D-03 Quartic linear search produced a step of -0.10893. Iteration 1 RMS(Cart)= 0.08729509 RMS(Int)= 0.00789467 Iteration 2 RMS(Cart)= 0.00684720 RMS(Int)= 0.00040593 Iteration 3 RMS(Cart)= 0.00003471 RMS(Int)= 0.00040510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41739 0.09432 0.07822 0.15326 0.23147 2.64886 R2 2.11491 -0.00752 -0.00550 -0.00253 -0.00802 2.10688 R3 2.00522 0.01251 -0.01159 0.05286 0.04127 2.04648 R4 2.74976 0.01516 0.04246 -0.14170 -0.09924 2.65052 R5 1.95677 0.03541 0.02748 0.02677 0.05425 2.01102 R6 5.23272 0.00641 -0.00126 0.11209 0.11082 5.34355 R7 2.14888 -0.01329 0.03351 -0.23879 -0.20528 1.94360 R8 2.13723 -0.01677 -0.00072 -0.04346 -0.04418 2.09304 R9 2.06436 0.00121 -0.01151 0.03757 0.02606 2.09042 A1 2.14870 0.00283 0.01443 -0.04520 -0.03186 2.11684 A2 2.35933 -0.01809 0.01596 -0.15150 -0.13664 2.22270 A3 1.77133 0.01548 -0.03030 0.20370 0.17231 1.94364 A4 2.08980 -0.00110 0.00332 -0.01817 -0.01499 2.07481 A5 2.06289 0.00746 0.00476 0.01392 0.01854 2.08143 A6 2.12886 -0.00628 -0.00805 0.00589 -0.00231 2.12655 A7 1.86805 -0.00787 -0.00393 -0.01269 -0.01676 1.85129 A8 1.80548 0.01887 0.00812 0.04829 0.05626 1.86174 A9 2.60753 -0.01108 -0.00417 -0.03715 -0.04135 2.56618 A10 2.29285 -0.01018 0.00794 -0.08262 -0.07495 2.21790 A11 2.31326 -0.00714 0.00858 -0.07076 -0.06246 2.25080 A12 1.66870 0.01703 -0.01644 0.14920 0.13249 1.80119 D1 -3.11659 -0.00176 0.00039 -0.04654 -0.04607 3.12053 D2 0.08516 -0.00288 0.00009 -0.07695 -0.07693 0.00823 D3 -0.08767 0.00260 -0.00005 0.06933 0.06936 -0.01831 D4 3.11408 0.00149 -0.00035 0.03893 0.03849 -3.13061 D5 0.00414 -0.00138 -0.00025 -0.02347 -0.02418 -0.02004 D6 -3.08933 -0.00001 -0.00027 -0.00421 -0.00387 -3.09320 D7 3.08323 0.00027 0.00048 0.00836 0.00824 3.09147 D8 -0.01024 0.00165 0.00047 0.02763 0.02855 0.01831 D9 3.07373 -0.00036 -0.00069 0.00300 0.00203 3.07576 D10 0.10594 0.00112 -0.00009 0.03311 0.03270 0.13864 D11 -0.15990 -0.00086 0.00013 -0.02706 -0.02661 -0.18651 D12 -3.12769 0.00062 0.00073 0.00305 0.00407 -3.12363 Item Value Threshold Converged? Maximum Force 0.094318 0.000450 NO RMS Force 0.019677 0.000300 NO Maximum Displacement 0.306056 0.001800 NO RMS Displacement 0.088886 0.001200 NO Predicted change in Energy=-2.252642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094910 1.413214 0.009534 2 6 0 -2.342396 0.774096 -0.001373 3 6 0 -2.385336 -0.627827 0.004836 4 6 0 0.306490 -1.493537 -0.015380 5 1 0 -1.013664 2.524894 -0.014933 6 1 0 -0.117963 0.946820 0.038454 7 1 0 -3.228043 1.362765 -0.041284 8 1 0 -3.377442 -0.892871 -0.052665 9 1 0 0.672746 -2.537140 0.043854 10 1 0 1.230475 -0.895017 0.092833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401718 0.000000 3 C 2.414760 1.402594 0.000000 4 C 3.227033 3.486969 2.827683 0.000000 5 H 1.114914 2.197955 3.438244 4.229728 0.000000 6 H 1.082951 2.231484 2.760729 2.477580 1.815337 7 H 2.134335 1.064187 2.162113 4.544453 2.500942 8 H 3.245280 1.962837 1.028508 3.732766 4.155717 9 H 4.327941 4.478550 3.605394 1.107591 5.335881 10 H 3.277542 3.944644 3.626737 1.106202 4.091891 6 7 8 9 10 6 H 0.000000 7 H 3.138784 0.000000 8 H 3.743924 2.260606 0.000000 9 H 3.572566 5.516580 4.372294 0.000000 10 H 2.283332 4.999394 4.610213 1.734943 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824924 -1.128489 -0.000986 2 6 0 -1.266522 0.201847 -0.004074 3 6 0 -0.314317 1.231624 -0.015662 4 6 0 2.212067 -0.037776 0.026781 5 1 0 -1.546420 -1.977975 0.028188 6 1 0 0.198829 -1.480988 -0.022378 7 1 0 -2.310935 0.403249 0.029600 8 1 0 -0.836236 2.116608 0.031570 9 1 0 3.205102 0.449152 -0.032711 10 1 0 2.451843 -1.113278 -0.070617 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9331538 4.5007493 3.1890358 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 65.7331822682 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.000353 -0.000120 -0.019989 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.361163672551 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0286 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 -0.051585545 -0.004064480 -0.000389943 2 6 0.082719845 0.056441047 -0.002134348 3 6 0.013084896 -0.010686430 0.008244266 4 6 0.024445427 -0.009586178 -0.004468008 5 1 -0.003542789 -0.014931579 0.000264173 6 1 -0.006635159 -0.006180449 -0.000247102 7 1 -0.009724452 0.009897421 0.000927640 8 1 -0.030789403 -0.027888536 -0.004732636 9 1 -0.009274170 0.008574160 0.001030527 10 1 -0.008698650 -0.001574977 0.001505432 ------------------------------------------------------------------- Cartesian Forces: Max 0.082719845 RMS 0.023290684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066449850 RMS 0.016706118 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.48D-03 DEPred=-2.25D-02 R= 3.32D-01 Trust test= 3.32D-01 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.00233 Eigenvalues --- 0.00249 0.00318 0.02401 0.09125 0.12876 Eigenvalues --- 0.14939 0.15738 0.15991 0.15999 0.16000 Eigenvalues --- 0.17710 0.19123 0.21888 0.22014 0.30624 Eigenvalues --- 0.36654 0.47708 0.54454 0.69299 RFO step: Lambda=-2.02874852D-02 EMin= 2.29885142D-03 Quartic linear search produced a step of -0.38326. Iteration 1 RMS(Cart)= 0.07825599 RMS(Int)= 0.00453212 Iteration 2 RMS(Cart)= 0.00679862 RMS(Int)= 0.00049461 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00049450 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64886 -0.06645 -0.08871 0.00306 -0.08565 2.56321 R2 2.10688 -0.01515 0.00308 -0.04010 -0.03702 2.06986 R3 2.04648 -0.00333 -0.01582 0.01183 -0.00398 2.04250 R4 2.65052 0.04149 0.03803 0.18334 0.22138 2.87189 R5 2.01102 0.01353 -0.02079 0.13938 0.11859 2.12961 R6 5.34355 0.00697 -0.04247 0.14769 0.10522 5.44876 R7 1.94360 0.03715 0.07868 0.05627 0.13495 2.07855 R8 2.09304 -0.01109 0.01693 -0.05928 -0.04234 2.05070 R9 2.09042 -0.00797 -0.00999 -0.00742 -0.01741 2.07301 A1 2.11684 0.00232 0.01221 0.01076 0.02344 2.14029 A2 2.22270 -0.00979 0.05237 -0.11170 -0.05886 2.16383 A3 1.94364 0.00747 -0.06604 0.10089 0.03532 1.97896 A4 2.07481 0.00016 0.00574 -0.00563 0.00013 2.07494 A5 2.08143 -0.00296 -0.00711 0.01577 0.00868 2.09011 A6 2.12655 0.00282 0.00088 -0.00940 -0.00850 2.11805 A7 1.85129 -0.00708 0.00642 -0.03967 -0.03341 1.81789 A8 1.86174 0.02193 -0.02156 0.13213 0.11033 1.97207 A9 2.56618 -0.01503 0.01585 -0.09575 -0.07984 2.48634 A10 2.21790 -0.00606 0.02873 -0.06746 -0.03965 2.17825 A11 2.25080 -0.00106 0.02394 -0.03946 -0.01644 2.23437 A12 1.80119 0.00656 -0.05078 0.09271 0.04099 1.84218 D1 3.12053 0.00039 0.01766 0.00331 0.02098 3.14150 D2 0.00823 -0.00043 0.02949 -0.02441 0.00507 0.01330 D3 -0.01831 0.00062 -0.02658 0.02821 0.00163 -0.01668 D4 -3.13061 -0.00020 -0.01475 0.00049 -0.01427 3.13830 D5 -0.02004 -0.00105 0.00927 -0.01637 -0.00800 -0.02805 D6 -3.09320 0.00141 0.00148 0.01791 0.02031 -3.07289 D7 3.09147 -0.00031 -0.00316 0.01254 0.00847 3.09994 D8 0.01831 0.00214 -0.01094 0.04683 0.03678 0.05509 D9 3.07576 -0.00117 -0.00078 -0.02316 -0.02445 3.05131 D10 0.13864 0.00241 -0.01253 0.07554 0.06231 0.20095 D11 -0.18651 -0.00191 0.01020 -0.06112 -0.05023 -0.23673 D12 -3.12363 0.00167 -0.00156 0.03758 0.03653 -3.08709 Item Value Threshold Converged? Maximum Force 0.066450 0.000450 NO RMS Force 0.016706 0.000300 NO Maximum Displacement 0.281999 0.001800 NO RMS Displacement 0.081564 0.001200 NO Predicted change in Energy=-1.585889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102460 1.447713 -0.000055 2 6 0 -2.321961 0.853905 -0.002906 3 6 0 -2.399530 -0.663771 0.013102 4 6 0 0.356039 -1.511302 -0.034918 5 1 0 -0.975244 2.535567 -0.011062 6 1 0 -0.167204 0.906665 0.027982 7 1 0 -3.252915 1.488398 -0.030077 8 1 0 -3.429736 -1.042098 -0.060169 9 1 0 0.688980 -2.540781 0.048450 10 1 0 1.253988 -0.898900 0.113528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356392 0.000000 3 C 2.478089 1.519741 0.000000 4 C 3.299122 3.573081 2.883362 0.000000 5 H 1.095323 2.154461 3.502133 4.260285 0.000000 6 H 1.080843 2.155624 2.729426 2.474733 1.818729 7 H 2.151050 1.126941 2.315591 4.692843 2.506933 8 H 3.408663 2.196650 1.099920 3.814824 4.338967 9 H 4.372607 4.537873 3.614320 1.085185 5.342517 10 H 3.327513 3.984130 3.662454 1.096989 4.096409 6 7 8 9 10 6 H 0.000000 7 H 3.140604 0.000000 8 H 3.801257 2.536844 0.000000 9 H 3.552232 5.637285 4.384252 0.000000 10 H 2.299385 5.102156 4.689131 1.737596 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871701 -1.120745 0.002794 2 6 0 -1.304019 0.164898 -0.001828 3 6 0 -0.276831 1.284754 -0.022350 4 6 0 2.260164 -0.084171 0.036580 5 1 0 -1.557738 -1.974485 0.017381 6 1 0 0.170014 -1.407846 -0.022231 7 1 0 -2.409309 0.383377 0.022607 8 1 0 -0.730021 2.284712 0.044944 9 1 0 3.227509 0.400306 -0.047998 10 1 0 2.453866 -1.154483 -0.105883 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5060089 4.3116910 3.0583822 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 65.0121304150 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000142 -0.000087 0.008102 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352692926690 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0281 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 -0.026083093 -0.003765830 0.001680113 2 6 0.007405877 -0.021320187 -0.003096400 3 6 -0.004740042 0.045981211 0.006352158 4 6 0.016501497 -0.001778162 -0.005742082 5 1 -0.001493878 -0.006436089 -0.000432038 6 1 -0.000851020 -0.002681911 -0.000784588 7 1 0.015626357 -0.013561582 0.001138804 8 1 0.005262585 0.003978419 -0.002682922 9 1 -0.005211505 0.000652556 0.001782076 10 1 -0.006416779 -0.001068425 0.001784879 ------------------------------------------------------------------- Cartesian Forces: Max 0.045981211 RMS 0.011986930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047960353 RMS 0.011045926 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 4 5 6 DE= -8.47D-03 DEPred=-1.59D-02 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1332D+00 Trust test= 5.34D-01 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00234 Eigenvalues --- 0.00265 0.00423 0.02318 0.08236 0.12889 Eigenvalues --- 0.14572 0.15780 0.15988 0.16000 0.16007 Eigenvalues --- 0.18120 0.21771 0.21993 0.30222 0.35829 Eigenvalues --- 0.37306 0.47747 0.54492 0.78365 RFO step: Lambda=-7.40626760D-03 EMin= 2.29750529D-03 Quartic linear search produced a step of -0.28827. Iteration 1 RMS(Cart)= 0.06342206 RMS(Int)= 0.00491734 Iteration 2 RMS(Cart)= 0.00411308 RMS(Int)= 0.00250474 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00250468 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00250468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 -0.03120 0.02469 -0.03803 -0.01334 2.54987 R2 2.06986 -0.00656 0.01067 -0.02536 -0.01469 2.05517 R3 2.04250 0.00059 0.00115 0.01008 0.01123 2.05373 R4 2.87189 -0.04796 -0.06382 -0.07324 -0.13705 2.73484 R5 2.12961 -0.02057 -0.03418 0.00871 -0.02548 2.10413 R6 5.44876 0.00534 -0.03033 0.17155 0.14122 5.58998 R7 2.07855 -0.00612 -0.03890 0.03256 -0.00635 2.07220 R8 2.05070 -0.00208 0.01221 -0.02957 -0.01736 2.03334 R9 2.07301 -0.00561 0.00502 -0.00688 -0.00186 2.07115 A1 2.14029 0.00084 -0.00676 0.01019 -0.00081 2.13947 A2 2.16383 -0.00321 0.01697 -0.05937 -0.04665 2.11718 A3 1.97896 0.00238 -0.01018 0.05138 0.03690 2.01586 A4 2.07494 0.00046 -0.00004 0.00038 0.00002 2.07496 A5 2.09011 0.00233 -0.00250 0.01491 0.01208 2.10219 A6 2.11805 -0.00279 0.00245 -0.01467 -0.01253 2.10552 A7 1.81789 0.00653 0.00963 -0.00608 0.00037 1.81826 A8 1.97207 -0.00523 -0.03181 0.04641 0.01113 1.98320 A9 2.48634 -0.00153 0.02301 -0.05700 -0.03647 2.44987 A10 2.17825 -0.00495 0.01143 -0.06034 -0.05474 2.12351 A11 2.23437 -0.00124 0.00474 -0.03355 -0.03458 2.19979 A12 1.84218 0.00522 -0.01182 0.04482 0.02661 1.86879 D1 3.14150 -0.00025 -0.00605 -0.05643 -0.06204 3.07946 D2 0.01330 -0.00058 -0.00146 -0.10824 -0.10959 -0.09629 D3 -0.01668 0.00086 -0.00047 0.11864 0.11805 0.10137 D4 3.13830 0.00053 0.00411 0.06683 0.07050 -3.07438 D5 -0.02805 -0.00065 0.00231 -0.06156 -0.06024 -0.08829 D6 -3.07289 0.00102 -0.00585 0.05976 0.05523 -3.01766 D7 3.09994 -0.00028 -0.00244 -0.00865 -0.01241 3.08753 D8 0.05509 0.00139 -0.01060 0.11267 0.10306 0.15815 D9 3.05131 -0.00056 0.00705 -0.01802 -0.01098 3.04033 D10 0.20095 0.00358 -0.01796 0.22248 0.20229 0.40325 D11 -0.23673 -0.00313 0.01448 -0.18857 -0.17187 -0.40860 D12 -3.08709 0.00101 -0.01053 0.05193 0.04141 -3.04568 Item Value Threshold Converged? Maximum Force 0.047960 0.000450 NO RMS Force 0.011046 0.000300 NO Maximum Displacement 0.165471 0.001800 NO RMS Displacement 0.064317 0.001200 NO Predicted change in Energy=-6.205847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114208 1.428485 0.030017 2 6 0 -2.329823 0.843191 0.009793 3 6 0 -2.411168 -0.601091 0.052987 4 6 0 0.407006 -1.489886 -0.082069 5 1 0 -0.980663 2.504308 -0.056788 6 1 0 -0.202610 0.838609 -0.016261 7 1 0 -3.254442 1.463354 -0.006550 8 1 0 -3.426752 -0.988622 -0.091435 9 1 0 0.678279 -2.525801 0.023091 10 1 0 1.284338 -0.897150 0.201092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349332 0.000000 3 C 2.408695 1.447215 0.000000 4 C 3.292953 3.597487 2.958090 0.000000 5 H 1.087550 2.141023 3.420804 4.228456 0.000000 6 H 1.086787 2.127377 2.637282 2.407872 1.838902 7 H 2.140830 1.113459 2.230827 4.704628 2.501236 8 H 3.347390 2.137531 1.096562 3.866400 4.264401 9 H 4.341593 4.516520 3.640066 1.075996 5.297212 10 H 3.345275 4.015910 3.710303 1.096005 4.094709 6 7 8 9 10 6 H 0.000000 7 H 3.115137 0.000000 8 H 3.706685 2.459489 0.000000 9 H 3.478040 5.601833 4.384896 0.000000 10 H 2.295891 5.120119 4.721049 1.746853 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821173 -1.121563 -0.015868 2 6 0 -1.303814 0.138293 0.006927 3 6 0 -0.372610 1.244784 -0.047576 4 6 0 2.288722 -0.041819 0.063156 5 1 0 -1.461191 -1.995724 0.078916 6 1 0 0.247155 -1.317749 0.020069 7 1 0 -2.401766 0.321489 0.033932 8 1 0 -0.844154 2.223748 0.099817 9 1 0 3.195688 0.525540 -0.052107 10 1 0 2.517522 -1.075474 -0.220456 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9090535 4.2620652 3.0698623 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 65.3871492852 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.000190 -0.000201 -0.016949 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.345192578581 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0274 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 -0.012047395 -0.001596738 -0.012714260 2 6 0.001373991 0.003159953 0.001566019 3 6 -0.009030579 0.008085496 0.009545086 4 6 0.014321177 0.002486284 -0.008055094 5 1 0.000914382 -0.002613712 0.004207702 6 1 0.000959616 0.001003155 0.003684252 7 1 0.009037606 -0.005817993 0.001137858 8 1 0.006000249 -0.000819619 -0.004468836 9 1 -0.004533942 -0.001833776 0.002800940 10 1 -0.006995105 -0.002053050 0.002296334 ------------------------------------------------------------------- Cartesian Forces: Max 0.014321177 RMS 0.006170872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010762002 RMS 0.004186228 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -7.50D-03 DEPred=-6.21D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 1.4270D+00 1.2548D+00 Trust test= 1.21D+00 RLast= 4.18D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00230 0.00230 0.00235 0.00282 Eigenvalues --- 0.00489 0.00790 0.02455 0.07980 0.13546 Eigenvalues --- 0.14673 0.15619 0.15973 0.15999 0.16565 Eigenvalues --- 0.18439 0.21798 0.22008 0.30279 0.32890 Eigenvalues --- 0.36134 0.47554 0.54073 0.70119 RFO step: Lambda=-1.18424710D-02 EMin= 2.01542677D-03 Quartic linear search produced a step of 0.34820. Iteration 1 RMS(Cart)= 0.07953771 RMS(Int)= 0.04845672 Iteration 2 RMS(Cart)= 0.03986655 RMS(Int)= 0.01738777 Iteration 3 RMS(Cart)= 0.00214058 RMS(Int)= 0.01723655 Iteration 4 RMS(Cart)= 0.00008668 RMS(Int)= 0.01723641 Iteration 5 RMS(Cart)= 0.00000468 RMS(Int)= 0.01723641 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.01723641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54987 -0.01063 -0.00465 -0.03880 -0.04345 2.50642 R2 2.05517 -0.00281 -0.00511 -0.03526 -0.04038 2.01479 R3 2.05373 0.00010 0.00391 0.01541 0.01932 2.07305 R4 2.73484 -0.00578 -0.04772 -0.07926 -0.12698 2.60786 R5 2.10413 -0.01076 -0.00887 -0.03100 -0.03987 2.06426 R6 5.58998 0.00322 0.04917 0.21034 0.25951 5.84949 R7 2.07220 -0.00468 -0.00221 -0.01216 -0.01436 2.05784 R8 2.03334 0.00090 -0.00605 -0.03261 -0.03865 1.99468 R9 2.07115 -0.00612 -0.00065 -0.01853 -0.01918 2.05197 A1 2.13947 0.00133 -0.00028 0.03980 0.00649 2.14597 A2 2.11718 0.00137 -0.01624 -0.04053 -0.09004 2.02714 A3 2.01586 -0.00178 0.01285 0.07265 0.05065 2.06652 A4 2.07496 0.00274 0.00001 0.01342 0.01331 2.08827 A5 2.10219 -0.00155 0.00421 0.00905 0.01314 2.11533 A6 2.10552 -0.00119 -0.00436 -0.02179 -0.02627 2.07925 A7 1.81826 0.00350 0.00013 -0.00237 -0.01620 1.80205 A8 1.98320 0.00102 0.00387 0.05889 0.04341 2.02662 A9 2.44987 -0.00533 -0.01270 -0.10938 -0.12743 2.32244 A10 2.12351 -0.00588 -0.01906 -0.13227 -0.18327 1.94023 A11 2.19979 -0.00204 -0.01204 -0.07838 -0.11963 2.08016 A12 1.86879 0.00499 0.00927 0.06054 0.02280 1.89160 D1 3.07946 0.00340 -0.02160 0.27092 0.24467 -2.95905 D2 -0.09629 0.00359 -0.03816 0.29335 0.25050 0.15421 D3 0.10137 -0.00340 0.04110 -0.28298 -0.23718 -0.13582 D4 -3.07438 -0.00320 0.02455 -0.26056 -0.23136 2.97744 D5 -0.08829 -0.00050 -0.02098 0.00579 -0.02298 -0.11127 D6 -3.01766 0.00301 0.01923 0.19622 0.22329 -2.79437 D7 3.08753 -0.00069 -0.00432 -0.01730 -0.02946 3.05807 D8 0.15815 0.00282 0.03589 0.17313 0.21681 0.37497 D9 3.04033 -0.00124 -0.00382 -0.03924 -0.03630 3.00403 D10 0.40325 0.00514 0.07044 0.33696 0.38201 0.78526 D11 -0.40860 -0.00422 -0.05984 -0.26966 -0.30412 -0.71272 D12 -3.04568 0.00216 0.01442 0.10654 0.11419 -2.93149 Item Value Threshold Converged? Maximum Force 0.010762 0.000450 NO RMS Force 0.004186 0.000300 NO Maximum Displacement 0.248655 0.001800 NO RMS Displacement 0.103223 0.001200 NO Predicted change in Energy=-1.047187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137159 1.419810 -0.101566 2 6 0 -2.328823 0.847011 0.003401 3 6 0 -2.417677 -0.522710 0.146322 4 6 0 0.509516 -1.464477 -0.208959 5 1 0 -0.994497 2.475206 -0.051230 6 1 0 -0.270940 0.767627 0.065041 7 1 0 -3.244658 1.442405 0.005272 8 1 0 -3.378312 -0.969608 -0.105270 9 1 0 0.608507 -2.492248 0.010257 10 1 0 1.304000 -0.927619 0.300609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326340 0.000000 3 C 2.339777 1.380021 0.000000 4 C 3.322978 3.666639 3.095417 0.000000 5 H 1.066183 2.105808 3.324450 4.219957 0.000000 6 H 1.097013 2.060336 2.506004 2.380436 1.858193 7 H 2.110326 1.092361 2.136696 4.752860 2.476509 8 H 3.275987 2.100796 1.088961 3.920568 4.189539 9 H 4.285330 4.447314 3.613223 1.055541 5.220057 10 H 3.410487 4.054016 3.746816 1.085855 4.121419 6 7 8 9 10 6 H 0.000000 7 H 3.049902 0.000000 8 H 3.564092 2.418241 0.000000 9 H 3.376864 5.507123 4.269251 0.000000 10 H 2.325894 5.137561 4.700058 1.736686 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789820 -1.110024 0.045358 2 6 0 -1.308200 0.110353 0.011631 3 6 0 -0.473730 1.203627 -0.101821 4 6 0 2.353893 -0.035980 0.120733 5 1 0 -1.381356 -1.993747 -0.031231 6 1 0 0.286520 -1.183718 -0.153384 7 1 0 -2.388686 0.267330 0.045697 8 1 0 -0.892563 2.160387 0.206440 9 1 0 3.101373 0.680440 -0.084651 10 1 0 2.581844 -0.938545 -0.438280 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3751536 4.1183375 3.0434127 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 65.8179082007 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.001927 -0.000849 -0.013912 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344753483037 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0272 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 0.021924997 0.002481577 0.025800076 2 6 -0.023105972 0.028001096 -0.008629038 3 6 -0.012622281 -0.043896549 0.009871755 4 6 0.007637004 0.009079751 -0.004644257 5 1 0.005559568 0.007301253 -0.010691096 6 1 0.006783460 0.006727999 -0.011357431 7 1 -0.003379978 0.004601185 -0.000225817 8 1 0.005616926 -0.004819767 -0.003242377 9 1 -0.003920530 -0.009954191 0.002268154 10 1 -0.004493194 0.000477646 0.000850031 ------------------------------------------------------------------- Cartesian Forces: Max 0.043896549 RMS 0.013599509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049776136 RMS 0.012389889 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.39D-04 DEPred=-1.05D-02 R= 4.19D-02 Trust test= 4.19D-02 RLast= 8.68D-01 DXMaxT set to 6.27D-01 ITU= -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00230 0.00230 0.00234 0.00724 Eigenvalues --- 0.01712 0.02463 0.04361 0.07698 0.13034 Eigenvalues --- 0.14126 0.14557 0.15553 0.15997 0.16017 Eigenvalues --- 0.17395 0.21746 0.21940 0.30210 0.35957 Eigenvalues --- 0.38189 0.47080 0.54279 0.84718 RFO step: Lambda=-9.42915226D-03 EMin= 2.08154792D-03 Quartic linear search produced a step of -0.46158. Iteration 1 RMS(Cart)= 0.13106121 RMS(Int)= 0.02064884 Iteration 2 RMS(Cart)= 0.02050776 RMS(Int)= 0.00570950 Iteration 3 RMS(Cart)= 0.00046542 RMS(Int)= 0.00569165 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00569165 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00569165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50642 0.03762 0.02006 -0.02433 -0.00428 2.50214 R2 2.01479 0.00747 0.01864 -0.01867 -0.00004 2.01476 R3 2.07305 -0.00037 -0.00892 0.00768 -0.00123 2.07182 R4 2.60786 0.04978 0.05861 0.01469 0.07330 2.68116 R5 2.06426 0.00534 0.01840 -0.07913 -0.06072 2.00354 R6 5.84949 -0.00044 -0.11978 0.15560 0.03582 5.88531 R7 2.05784 -0.00223 0.00663 -0.05813 -0.05150 2.00634 R8 1.99468 0.00980 0.01784 0.00016 0.01800 2.01269 R9 2.05197 -0.00265 0.00885 -0.02541 -0.01655 2.03542 A1 2.14597 0.00243 -0.00300 0.03371 0.01990 2.16587 A2 2.02714 0.01375 0.04156 0.02434 0.05508 2.08223 A3 2.06652 -0.00993 -0.02338 -0.00149 -0.03574 2.03078 A4 2.08827 0.00600 -0.00614 0.03061 0.02357 2.11184 A5 2.11533 -0.00504 -0.00606 -0.01166 -0.01862 2.09671 A6 2.07925 -0.00092 0.01213 -0.01694 -0.00573 2.07352 A7 1.80205 0.00069 0.00748 -0.00550 0.00524 1.80729 A8 2.02662 0.00487 -0.02004 0.00343 -0.01147 2.01514 A9 2.32244 -0.00671 0.05882 -0.12333 -0.06384 2.25859 A10 1.94023 -0.00630 0.08460 -0.17580 -0.08132 1.85891 A11 2.08016 -0.00452 0.05522 -0.11575 -0.05213 2.02803 A12 1.89160 0.00482 -0.01052 -0.00995 -0.00349 1.88810 D1 -2.95905 -0.01105 -0.11293 -0.12902 -0.24132 3.08281 D2 0.15421 -0.00920 -0.11562 -0.04605 -0.16140 -0.00720 D3 -0.13582 0.00945 0.10948 0.07129 0.18050 0.04469 D4 2.97744 0.01131 0.10679 0.15426 0.26042 -3.04532 D5 -0.11127 0.00070 0.01061 0.07075 0.08354 -0.02773 D6 -2.79437 0.00484 -0.10307 0.30717 0.20226 -2.59212 D7 3.05807 -0.00105 0.01360 -0.01056 0.00489 3.06295 D8 0.37497 0.00309 -0.10007 0.22586 0.12360 0.49857 D9 3.00403 -0.00101 0.01676 0.02833 0.04108 3.04511 D10 0.78526 0.00230 -0.17633 0.32271 0.15562 0.94088 D11 -0.71272 -0.00084 0.14037 -0.20637 -0.07523 -0.78795 D12 -2.93149 0.00248 -0.05271 0.08801 0.03931 -2.89218 Item Value Threshold Converged? Maximum Force 0.049776 0.000450 NO RMS Force 0.012390 0.000300 NO Maximum Displacement 0.430112 0.001800 NO RMS Displacement 0.142726 0.001200 NO Predicted change in Energy=-1.001701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163289 1.470178 -0.046952 2 6 0 -2.327782 0.858405 0.104277 3 6 0 -2.406409 -0.556575 0.172584 4 6 0 0.548663 -1.470023 -0.191394 5 1 0 -1.051972 2.524918 -0.155755 6 1 0 -0.252979 0.870200 -0.162565 7 1 0 -3.225621 1.421725 0.129511 8 1 0 -3.296786 -0.983557 -0.217474 9 1 0 0.558666 -2.525671 -0.050400 10 1 0 1.267465 -1.034203 0.482045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324077 0.000000 3 C 2.387734 1.418808 0.000000 4 C 3.405353 3.712537 3.114372 0.000000 5 H 1.066164 2.114846 3.381998 4.303819 0.000000 6 H 1.096359 2.091925 2.604855 2.473885 1.837534 7 H 2.070435 1.060227 2.141643 4.765543 2.454213 8 H 3.256026 2.106019 1.061710 3.876184 4.165621 9 H 4.351086 4.450559 3.566332 1.065069 5.302236 10 H 3.529919 4.080499 3.717693 1.077095 4.295803 6 7 8 9 10 6 H 0.000000 7 H 3.037447 0.000000 8 H 3.564293 2.431222 0.000000 9 H 3.493320 5.471300 4.155783 0.000000 10 H 2.520718 5.132609 4.617821 1.735042 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870627 -1.103388 0.028943 2 6 0 -1.314860 0.141866 -0.043028 3 6 0 -0.414503 1.237543 -0.086230 4 6 0 2.385822 -0.110876 0.111917 5 1 0 -1.501095 -1.958773 0.115743 6 1 0 0.208372 -1.285025 0.098020 7 1 0 -2.356704 0.337330 -0.022128 8 1 0 -0.764352 2.133724 0.362873 9 1 0 3.104788 0.664705 -0.014315 10 1 0 2.594006 -0.882831 -0.609803 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0840877 4.0122045 2.9718944 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 65.5339645498 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.003666 0.000019 0.015308 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.336703116408 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0266 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 0.025913498 -0.000341348 -0.007042319 2 6 -0.010330010 -0.011864674 -0.002664030 3 6 0.004434598 -0.003227855 0.009881542 4 6 0.004500849 0.003679707 -0.002342126 5 1 0.002909090 0.007335954 0.000332608 6 1 0.002297133 0.004848131 0.001607926 7 1 -0.018006950 0.010807243 0.005329499 8 1 -0.005327940 -0.008496307 -0.006535003 9 1 -0.004463653 -0.005446803 -0.000232898 10 1 -0.001926615 0.002705950 0.001664802 ------------------------------------------------------------------- Cartesian Forces: Max 0.025913498 RMS 0.007984878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033423506 RMS 0.008004518 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.05D-03 DEPred=-1.00D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 1.0552D+00 1.6806D+00 Trust test= 8.04D-01 RLast= 5.60D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00230 0.00230 0.00252 0.01085 Eigenvalues --- 0.02169 0.02783 0.05056 0.07531 0.12321 Eigenvalues --- 0.13832 0.15250 0.15828 0.16006 0.16031 Eigenvalues --- 0.20090 0.21778 0.22570 0.30030 0.33691 Eigenvalues --- 0.36215 0.47094 0.53911 0.66091 RFO step: Lambda=-7.69467358D-03 EMin= 2.09979995D-03 Quartic linear search produced a step of -0.01494. Iteration 1 RMS(Cart)= 0.08118000 RMS(Int)= 0.01326470 Iteration 2 RMS(Cart)= 0.01465959 RMS(Int)= 0.00168136 Iteration 3 RMS(Cart)= 0.00022691 RMS(Int)= 0.00166869 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00166869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50214 0.03342 0.00006 0.05153 0.05159 2.55374 R2 2.01476 0.00753 0.00000 0.01659 0.01659 2.03135 R3 2.07182 -0.00092 0.00002 -0.00904 -0.00902 2.06280 R4 2.68116 0.01103 -0.00110 0.02727 0.02617 2.70733 R5 2.00354 0.02112 0.00091 0.07944 0.08034 2.08388 R6 5.88531 -0.00196 -0.00054 -0.05285 -0.05339 5.83192 R7 2.00634 0.01029 0.00077 0.07590 0.07667 2.08301 R8 2.01269 0.00533 -0.00027 0.02098 0.02072 2.03340 R9 2.03542 0.00085 0.00025 -0.00265 -0.00240 2.03301 A1 2.16587 -0.00074 -0.00030 -0.00878 -0.00891 2.15695 A2 2.08223 0.00590 -0.00082 0.04344 0.04278 2.12501 A3 2.03078 -0.00487 0.00053 -0.03868 -0.03798 1.99280 A4 2.11184 -0.00174 -0.00035 -0.00524 -0.01108 2.10076 A5 2.09671 0.00174 0.00028 0.00796 0.00271 2.09942 A6 2.07352 0.00009 0.00009 0.00585 0.00043 2.07395 A7 1.80729 -0.00224 -0.00008 -0.00594 -0.00624 1.80106 A8 2.01514 0.00488 0.00017 0.01147 0.01127 2.02641 A9 2.25859 -0.00375 0.00095 -0.03004 -0.02910 2.22950 A10 1.85891 -0.00591 0.00122 -0.01727 -0.01600 1.84291 A11 2.02803 -0.00490 0.00078 -0.01327 -0.01243 2.01560 A12 1.88810 0.00472 0.00005 0.03583 0.03599 1.92409 D1 3.08281 0.00228 0.00361 0.04787 0.05136 3.13417 D2 -0.00720 0.00021 0.00241 -0.14868 -0.14617 -0.15337 D3 0.04469 -0.00088 -0.00270 0.09799 0.09520 0.13988 D4 -3.04532 -0.00296 -0.00389 -0.09856 -0.10234 3.13552 D5 -0.02773 -0.00088 -0.00125 0.03029 0.02912 0.00139 D6 -2.59212 0.00223 -0.00302 0.07268 0.07005 -2.52207 D7 3.06295 0.00122 -0.00007 0.22435 0.22387 -2.99636 D8 0.49857 0.00433 -0.00185 0.26673 0.26480 0.76337 D9 3.04511 -0.00049 -0.00061 0.07179 0.07093 3.11604 D10 0.94088 0.00098 -0.00233 0.04715 0.04466 0.98554 D11 -0.78795 0.00003 0.00112 0.04286 0.04414 -0.74381 D12 -2.89218 0.00150 -0.00059 0.01822 0.01787 -2.87431 Item Value Threshold Converged? Maximum Force 0.033424 0.000450 NO RMS Force 0.008005 0.000300 NO Maximum Displacement 0.327352 0.001800 NO RMS Displacement 0.091453 0.001200 NO Predicted change in Energy=-4.641452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139392 1.466420 -0.088056 2 6 0 -2.330146 0.850807 0.083269 3 6 0 -2.402349 -0.577980 0.159860 4 6 0 0.542365 -1.449431 -0.145712 5 1 0 -1.026201 2.533031 -0.159003 6 1 0 -0.227722 0.904943 -0.300567 7 1 0 -3.235126 1.441473 0.302738 8 1 0 -3.293984 -1.043427 -0.291111 9 1 0 0.536032 -2.522570 -0.067141 10 1 0 1.226481 -1.027869 0.569600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351380 0.000000 3 C 2.415801 1.432658 0.000000 4 C 3.366574 3.687119 3.086121 0.000000 5 H 1.074944 2.142160 3.416701 4.280255 0.000000 6 H 1.091586 2.137860 2.672088 2.481953 1.818868 7 H 2.132004 1.102742 2.189091 4.777852 2.506801 8 H 3.314036 2.158070 1.102284 3.860513 4.236903 9 H 4.326607 4.429139 3.530870 1.076031 5.292270 10 H 3.500192 4.051609 3.679496 1.075825 4.276149 6 7 8 9 10 6 H 0.000000 7 H 3.113891 0.000000 8 H 3.632932 2.555553 0.000000 9 H 3.519326 5.483801 4.111818 0.000000 10 H 2.570536 5.106348 4.601703 1.765302 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855586 -1.116786 0.048837 2 6 0 -1.313987 0.151349 -0.040211 3 6 0 -0.397442 1.251876 -0.076221 4 6 0 2.360712 -0.122914 0.087120 5 1 0 -1.496015 -1.979318 0.086165 6 1 0 0.199379 -1.335286 0.224528 7 1 0 -2.384052 0.344313 -0.223963 8 1 0 -0.724031 2.171999 0.435387 9 1 0 3.083730 0.672393 0.036403 10 1 0 2.558801 -0.855252 -0.675666 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7583971 4.0779624 2.9896281 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 65.2074229108 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001134 -0.000279 0.001376 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.333820356321 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0265 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 -0.009820472 -0.007326050 -0.008232144 2 6 0.010599750 -0.002593324 0.007566935 3 6 -0.010547113 0.006174593 -0.001750113 4 6 0.003022253 -0.000597921 -0.003085666 5 1 0.000265693 0.002132547 0.002125168 6 1 -0.001269272 0.000997082 0.002086798 7 1 0.002645628 -0.002831957 -0.002208388 8 1 0.010113432 0.002564529 0.001289210 9 1 -0.002963738 0.000940167 0.000547375 10 1 -0.002046163 0.000540334 0.001660825 ------------------------------------------------------------------- Cartesian Forces: Max 0.010599750 RMS 0.004930781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010939481 RMS 0.003695525 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.88D-03 DEPred=-4.64D-03 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 1.7746D+00 1.3562D+00 Trust test= 6.21D-01 RLast= 4.52D-01 DXMaxT set to 1.36D+00 ITU= 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00230 0.00231 0.00415 0.01191 Eigenvalues --- 0.02228 0.02929 0.05134 0.07308 0.11624 Eigenvalues --- 0.13678 0.15344 0.15692 0.16006 0.16308 Eigenvalues --- 0.20322 0.22099 0.24055 0.29849 0.35014 Eigenvalues --- 0.36415 0.47111 0.53454 0.69480 RFO step: Lambda=-5.08514678D-03 EMin= 1.84395170D-03 Quartic linear search produced a step of -0.19520. Iteration 1 RMS(Cart)= 0.12530854 RMS(Int)= 0.03302634 Iteration 2 RMS(Cart)= 0.04658666 RMS(Int)= 0.00518804 Iteration 3 RMS(Cart)= 0.00146693 RMS(Int)= 0.00504834 Iteration 4 RMS(Cart)= 0.00000760 RMS(Int)= 0.00504834 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00504834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55374 -0.01094 -0.01007 0.00867 -0.00140 2.55234 R2 2.03135 0.00200 -0.00324 -0.00026 -0.00350 2.02785 R3 2.06280 -0.00198 0.00176 0.00104 0.00280 2.06559 R4 2.70733 -0.00955 -0.00511 -0.04515 -0.05026 2.65707 R5 2.08388 -0.00413 -0.01568 0.04173 0.02604 2.10993 R6 5.83192 -0.00206 0.01042 -0.00467 0.00576 5.83768 R7 2.08301 -0.00979 -0.01497 0.00901 -0.00596 2.07705 R8 2.03340 -0.00088 -0.00404 -0.00253 -0.00657 2.02683 R9 2.03301 0.00001 0.00047 -0.01132 -0.01085 2.02217 A1 2.15695 -0.00024 0.00174 0.00244 0.00396 2.16091 A2 2.12501 0.00045 -0.00835 0.00485 -0.00371 2.12129 A3 1.99280 0.00018 0.00741 -0.00314 0.00406 1.99686 A4 2.10076 0.00288 0.00216 0.01622 0.01151 2.11227 A5 2.09942 -0.00032 -0.00053 0.01813 0.01061 2.11003 A6 2.07395 -0.00220 -0.00008 -0.00962 -0.01651 2.05743 A7 1.80106 0.00003 0.00122 -0.02123 -0.02299 1.77807 A8 2.02641 0.00132 -0.00220 0.03680 0.02883 2.05523 A9 2.22950 -0.00239 0.00568 -0.11169 -0.10660 2.12289 A10 1.84291 -0.00477 0.00312 -0.15041 -0.15409 1.68883 A11 2.01560 -0.00395 0.00243 -0.10881 -0.11089 1.90471 A12 1.92409 0.00238 -0.00702 0.02741 0.00322 1.92731 D1 3.13417 0.00058 -0.01003 -0.07259 -0.08337 3.05080 D2 -0.15337 0.00321 0.02853 0.12447 0.15378 0.00041 D3 0.13988 -0.00283 -0.01858 -0.10838 -0.12774 0.01214 D4 3.13552 -0.00020 0.01998 0.08868 0.10941 -3.03825 D5 0.00139 0.00169 -0.00568 0.26644 0.25812 0.25951 D6 -2.52207 0.00393 -0.01367 0.42545 0.41230 -2.10977 D7 -2.99636 -0.00105 -0.04370 0.06996 0.02574 -2.97062 D8 0.76337 0.00119 -0.05169 0.22897 0.17992 0.94329 D9 3.11604 -0.00088 -0.01385 0.04310 0.03420 -3.13294 D10 0.98554 0.00208 -0.00872 0.18742 0.16800 1.15355 D11 -0.74381 -0.00146 -0.00862 -0.06103 -0.05894 -0.80275 D12 -2.87431 0.00151 -0.00349 0.08330 0.07486 -2.79945 Item Value Threshold Converged? Maximum Force 0.010939 0.000450 NO RMS Force 0.003696 0.000300 NO Maximum Displacement 0.422202 0.001800 NO RMS Displacement 0.166155 0.001200 NO Predicted change in Energy=-3.821172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152488 1.463091 -0.166536 2 6 0 -2.280802 0.828314 0.218424 3 6 0 -2.369692 -0.574585 0.187133 4 6 0 0.594232 -1.392905 -0.110287 5 1 0 -1.062081 2.530024 -0.237291 6 1 0 -0.279408 0.911048 -0.523987 7 1 0 -3.198748 1.403782 0.488309 8 1 0 -3.156940 -1.023868 -0.434533 9 1 0 0.430869 -2.452673 -0.134277 10 1 0 1.125014 -1.116831 0.776920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350640 0.000000 3 C 2.399748 1.406060 0.000000 4 C 3.348270 3.647970 3.089167 0.000000 5 H 1.073092 2.142143 3.395376 4.260150 0.000000 6 H 1.093065 2.136258 2.661219 2.498519 1.820949 7 H 2.149307 1.116524 2.166097 4.750419 2.521956 8 H 3.205404 2.150476 1.099129 3.783202 4.130071 9 H 4.223893 4.271116 3.387279 1.072554 5.202574 10 H 3.568350 3.961703 3.585366 1.070085 4.371677 6 7 8 9 10 6 H 0.000000 7 H 3.128910 0.000000 8 H 3.468731 2.597474 0.000000 9 H 3.459912 5.332352 3.873502 0.000000 10 H 2.788737 5.013154 4.451000 1.759713 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869844 -1.099517 0.106320 2 6 0 -1.276589 0.163149 -0.147573 3 6 0 -0.388618 1.247335 -0.033318 4 6 0 2.349392 -0.180256 0.057414 5 1 0 -1.526041 -1.948576 0.111587 6 1 0 0.154630 -1.318401 0.418305 7 1 0 -2.347678 0.386660 -0.369920 8 1 0 -0.645601 2.046934 0.675686 9 1 0 2.949582 0.703579 0.152169 10 1 0 2.529061 -0.654460 -0.884887 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8039496 4.1339033 3.0623993 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 65.4450317006 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008463 0.000130 0.004296 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.331434263558 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0263 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 -0.008452127 -0.007730582 0.000128338 2 6 0.001600626 0.014023854 -0.010544077 3 6 -0.006905270 -0.009578771 -0.001684592 4 6 -0.000578283 -0.000034652 -0.001687963 5 1 0.000455131 0.001996400 0.001714506 6 1 -0.000681329 0.001921240 0.002842582 7 1 0.009127305 -0.004346394 0.002608585 8 1 0.007390531 0.002589578 0.005015952 9 1 -0.001993655 -0.000548613 -0.000600383 10 1 0.000037071 0.001707939 0.002207052 ------------------------------------------------------------------- Cartesian Forces: Max 0.014023854 RMS 0.005210137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010377261 RMS 0.003592192 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.39D-03 DEPred=-3.82D-03 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.2808D+00 1.9438D+00 Trust test= 6.24D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00230 0.00231 0.00911 0.01926 Eigenvalues --- 0.02262 0.03243 0.05028 0.06650 0.11616 Eigenvalues --- 0.12868 0.15056 0.15450 0.15992 0.16051 Eigenvalues --- 0.20299 0.22047 0.23057 0.29863 0.35526 Eigenvalues --- 0.36829 0.47233 0.53494 0.65730 RFO step: Lambda=-5.81572741D-03 EMin= 1.94535972D-03 Quartic linear search produced a step of -0.13795. Iteration 1 RMS(Cart)= 0.10505576 RMS(Int)= 0.01584315 Iteration 2 RMS(Cart)= 0.01889245 RMS(Int)= 0.00573036 Iteration 3 RMS(Cart)= 0.00019969 RMS(Int)= 0.00572781 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00572781 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00572781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55234 -0.01038 0.00019 -0.05108 -0.05088 2.50146 R2 2.02785 0.00191 0.00048 -0.00111 -0.00063 2.02722 R3 2.06559 -0.00244 -0.00039 0.00397 0.00358 2.06918 R4 2.65707 0.00591 0.00693 -0.02143 -0.01449 2.64258 R5 2.10993 -0.00911 -0.00359 -0.06313 -0.06672 2.04320 R6 5.83768 -0.00272 -0.00079 -0.07164 -0.07244 5.76524 R7 2.07705 -0.00919 0.00082 -0.12141 -0.12059 1.95647 R8 2.02683 0.00086 0.00091 -0.00533 -0.00442 2.02241 R9 2.02217 0.00229 0.00150 -0.01013 -0.00864 2.01353 A1 2.16091 -0.00093 -0.00055 0.00359 0.00270 2.16361 A2 2.12129 0.00158 0.00051 0.00438 0.00455 2.12584 A3 1.99686 -0.00036 -0.00056 -0.00316 -0.00407 1.99279 A4 2.11227 0.00362 -0.00159 0.04106 0.03156 2.14382 A5 2.11003 -0.00208 -0.00146 0.00034 -0.00924 2.10078 A6 2.05743 -0.00121 0.00228 -0.02434 -0.02992 2.02751 A7 1.77807 -0.00103 0.00317 -0.02033 -0.01839 1.75968 A8 2.05523 0.00153 -0.00398 0.03343 0.02630 2.08154 A9 2.12289 -0.00058 0.01471 -0.11646 -0.10178 2.02112 A10 1.68883 -0.00302 0.02126 -0.21077 -0.19324 1.49559 A11 1.90471 -0.00251 0.01530 -0.15496 -0.13934 1.76537 A12 1.92731 0.00170 -0.00044 -0.01642 -0.03765 1.88967 D1 3.05080 0.00366 0.01150 0.12845 0.14043 -3.09195 D2 0.00041 -0.00052 -0.02121 -0.09460 -0.11629 -0.11588 D3 0.01214 0.00004 0.01762 0.06882 0.08691 0.09906 D4 -3.03825 -0.00415 -0.01509 -0.15423 -0.16981 3.07513 D5 0.25951 -0.00187 -0.03561 -0.04808 -0.08344 0.17607 D6 -2.10977 -0.00134 -0.05688 0.10759 0.05256 -2.05721 D7 -2.97062 0.00213 -0.00355 0.16956 0.16416 -2.80646 D8 0.94329 0.00266 -0.02482 0.32523 0.30016 1.24345 D9 -3.13294 -0.00034 -0.00472 -0.00888 -0.00505 -3.13798 D10 1.15355 -0.00017 -0.02318 0.14532 0.11031 1.26386 D11 -0.80275 0.00031 0.00813 -0.08312 -0.06315 -0.86590 D12 -2.79945 0.00048 -0.01033 0.07109 0.05221 -2.74725 Item Value Threshold Converged? Maximum Force 0.010377 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.332982 0.001800 NO RMS Displacement 0.114051 0.001200 NO Predicted change in Energy=-3.959602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155051 1.447460 -0.198561 2 6 0 -2.258417 0.804356 0.149606 3 6 0 -2.341341 -0.590928 0.192110 4 6 0 0.593143 -1.350007 -0.154583 5 1 0 -1.057680 2.515788 -0.195354 6 1 0 -0.268510 0.917413 -0.561927 7 1 0 -3.098652 1.344769 0.563111 8 1 0 -3.009362 -1.077439 -0.431538 9 1 0 0.254662 -2.363418 -0.093057 10 1 0 0.991165 -1.072597 0.794071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323714 0.000000 3 C 2.390592 1.398392 0.000000 4 C 3.299082 3.586810 3.050835 0.000000 5 H 1.072761 2.118907 3.383725 4.203718 0.000000 6 H 1.094961 2.116315 2.672132 2.459587 1.819881 7 H 2.090041 1.081216 2.111418 4.626689 2.472270 8 H 3.141315 2.107794 1.035317 3.623401 4.095866 9 H 4.064630 4.050833 3.156308 1.070213 5.053648 10 H 3.455756 3.807634 3.420521 1.065515 4.248910 6 7 8 9 10 6 H 0.000000 7 H 3.075394 0.000000 8 H 3.392448 2.619998 0.000000 9 H 3.355205 5.042413 3.524510 0.000000 10 H 2.717656 4.756428 4.184060 1.730795 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877358 -1.077416 0.102843 2 6 0 -1.248730 0.177371 -0.096686 3 6 0 -0.353812 1.250570 -0.043157 4 6 0 2.311013 -0.230670 0.067435 5 1 0 -1.538880 -1.918156 0.023092 6 1 0 0.140793 -1.335625 0.412095 7 1 0 -2.241641 0.402201 -0.460841 8 1 0 -0.489646 1.987652 0.671083 9 1 0 2.757717 0.741224 0.102561 10 1 0 2.384987 -0.596425 -0.930600 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9247138 4.3316990 3.1796257 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 66.1144001636 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.003938 -0.001584 0.007581 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.331570246490 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0261 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 0.023070227 0.008292496 -0.010382311 2 6 -0.005783741 -0.002606177 0.010175682 3 6 0.009334843 -0.004041509 0.008653921 4 6 -0.003233538 -0.000830859 0.000435475 5 1 0.001137949 0.003049873 -0.000025513 6 1 -0.001182659 0.003470654 -0.000244428 7 1 -0.011217474 0.004899029 0.002712554 8 1 -0.013346655 -0.013488067 -0.011939522 9 1 -0.002019529 -0.002969772 -0.003067608 10 1 0.003240577 0.004224333 0.003681751 ------------------------------------------------------------------- Cartesian Forces: Max 0.023070227 RMS 0.007725273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029191079 RMS 0.007727770 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 1.36D-04 DEPred=-3.96D-03 R=-3.43D-02 Trust test=-3.43D-02 RLast= 5.60D-01 DXMaxT set to 9.72D-01 ITU= -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50565. Iteration 1 RMS(Cart)= 0.05885384 RMS(Int)= 0.00288055 Iteration 2 RMS(Cart)= 0.00292476 RMS(Int)= 0.00154849 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00154849 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50146 0.02919 0.02573 0.00000 0.02573 2.52719 R2 2.02722 0.00314 0.00032 0.00000 0.00032 2.02754 R3 2.06918 -0.00256 -0.00181 0.00000 -0.00181 2.06737 R4 2.64258 0.01736 0.00733 0.00000 0.00733 2.64990 R5 2.04320 0.01220 0.03374 0.00000 0.03374 2.07694 R6 5.76524 -0.00216 0.03663 0.00000 0.03663 5.80187 R7 1.95647 0.02214 0.06097 0.00000 0.06097 2.01744 R8 2.02241 0.00327 0.00224 0.00000 0.00224 2.02465 R9 2.01353 0.00559 0.00437 0.00000 0.00437 2.01790 A1 2.16361 -0.00061 -0.00136 0.00000 -0.00127 2.16234 A2 2.12584 0.00287 -0.00230 0.00000 -0.00221 2.12364 A3 1.99279 -0.00228 0.00206 0.00000 0.00215 1.99494 A4 2.14382 0.00469 -0.01596 0.00000 -0.01372 2.13010 A5 2.10078 -0.00042 0.00467 0.00000 0.00692 2.10770 A6 2.02751 -0.00388 0.01513 0.00000 0.01736 2.04487 A7 1.75968 -0.00055 0.00930 0.00000 0.00974 1.76942 A8 2.08154 0.00321 -0.01330 0.00000 -0.01233 2.06920 A9 2.02112 -0.00071 0.05146 0.00000 0.05151 2.07263 A10 1.49559 -0.00064 0.09771 0.00000 0.09930 1.59489 A11 1.76537 0.00111 0.07046 0.00000 0.07114 1.83651 A12 1.88967 0.00334 0.01904 0.00000 0.02456 1.91423 D1 -3.09195 -0.00104 -0.07101 0.00000 -0.07115 3.12008 D2 -0.11588 0.00153 0.05880 0.00000 0.05894 -0.05694 D3 0.09906 -0.00055 -0.04395 0.00000 -0.04408 0.05497 D4 3.07513 0.00203 0.08586 0.00000 0.08600 -3.12205 D5 0.17607 0.00261 0.04219 0.00000 0.04227 0.21834 D6 -2.05721 0.00185 -0.02658 0.00000 -0.02701 -2.08422 D7 -2.80646 -0.00013 -0.08301 0.00000 -0.08257 -2.88903 D8 1.24345 -0.00089 -0.15178 0.00000 -0.15186 1.09159 D9 -3.13798 0.00011 0.00255 0.00000 0.00040 -3.13758 D10 1.26386 -0.00316 -0.05578 0.00000 -0.05264 1.21122 D11 -0.86590 0.00336 0.03193 0.00000 0.02879 -0.83711 D12 -2.74725 0.00009 -0.02640 0.00000 -0.02425 -2.77149 Item Value Threshold Converged? Maximum Force 0.029191 0.000450 NO RMS Force 0.007728 0.000300 NO Maximum Displacement 0.169121 0.001800 NO RMS Displacement 0.058465 0.001200 NO Predicted change in Energy=-1.562741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154060 1.457615 -0.182905 2 6 0 -2.269133 0.816839 0.183794 3 6 0 -2.355257 -0.582771 0.189669 4 6 0 0.594021 -1.372569 -0.133151 5 1 0 -1.061552 2.526014 -0.216675 6 1 0 -0.273604 0.917837 -0.543847 7 1 0 -3.151375 1.375264 0.526961 8 1 0 -3.083746 -1.051866 -0.434019 9 1 0 0.344157 -2.414225 -0.112888 10 1 0 1.060506 -1.096742 0.786938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337329 0.000000 3 C 2.396844 1.402269 0.000000 4 C 3.326891 3.618233 3.070217 0.000000 5 H 1.072928 2.130705 3.391656 4.236372 0.000000 6 H 1.094003 2.126451 2.668922 2.483425 1.820477 7 H 2.121311 1.099070 2.140437 4.691943 2.498916 8 H 3.175570 2.130105 1.067584 3.703964 4.115548 9 H 4.152193 4.166183 3.276065 1.071397 5.137388 10 H 3.517049 3.887424 3.505471 1.067826 4.316796 6 7 8 9 10 6 H 0.000000 7 H 3.104422 0.000000 8 H 3.433467 2.611325 0.000000 9 H 3.416137 5.195034 3.702657 0.000000 10 H 2.758507 4.890638 4.320599 1.748886 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876656 -1.088634 0.104593 2 6 0 -1.262396 0.171613 -0.122188 3 6 0 -0.369414 1.249546 -0.038506 4 6 0 2.331149 -0.207459 0.063145 5 1 0 -1.538024 -1.932664 0.067421 6 1 0 0.144057 -1.329825 0.415742 7 1 0 -2.296689 0.398588 -0.416594 8 1 0 -0.564557 2.019739 0.674556 9 1 0 2.859744 0.722317 0.126347 10 1 0 2.459374 -0.628552 -0.909733 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8539422 4.2261999 3.1165353 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 65.7578606416 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001945 -0.000726 0.004337 Ang= -0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001995 0.000857 -0.003237 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329935020310 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0261 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 0.006477698 -0.000334965 -0.004832003 2 6 -0.001794747 0.006287680 0.000476941 3 6 0.001623585 -0.007275160 0.002610299 4 6 -0.002167527 -0.000409485 -0.000569330 5 1 0.000757703 0.002452163 0.000838540 6 1 -0.000978029 0.002612897 0.001320758 7 1 -0.000601980 -0.000009962 0.001774092 8 1 -0.003052128 -0.004522817 -0.002705838 9 1 -0.001782318 -0.001533619 -0.001661946 10 1 0.001517743 0.002733267 0.002748485 ------------------------------------------------------------------- Cartesian Forces: Max 0.007275160 RMS 0.002938325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011225814 RMS 0.003108371 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 ITU= 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00237 0.01663 0.01995 Eigenvalues --- 0.02180 0.03866 0.04951 0.06474 0.11744 Eigenvalues --- 0.12430 0.15356 0.15535 0.16015 0.16779 Eigenvalues --- 0.21776 0.22553 0.24740 0.29958 0.35400 Eigenvalues --- 0.36606 0.47186 0.53997 0.76413 RFO step: Lambda=-1.76227777D-03 EMin= 2.23166555D-03 Quartic linear search produced a step of -0.00057. Iteration 1 RMS(Cart)= 0.11185987 RMS(Int)= 0.00607264 Iteration 2 RMS(Cart)= 0.00665146 RMS(Int)= 0.00020531 Iteration 3 RMS(Cart)= 0.00002483 RMS(Int)= 0.00020406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52719 0.00822 0.00001 0.00318 0.00319 2.53038 R2 2.02754 0.00248 0.00000 0.00928 0.00928 2.03682 R3 2.06737 -0.00251 0.00000 -0.00666 -0.00666 2.06071 R4 2.64990 0.01123 0.00000 0.02709 0.02710 2.67700 R5 2.07694 0.00103 0.00002 -0.01134 -0.01132 2.06562 R6 5.80187 -0.00259 0.00002 -0.12166 -0.12164 5.68023 R7 2.01744 0.00565 0.00003 0.00987 0.00991 2.02735 R8 2.02465 0.00188 0.00000 0.00741 0.00741 2.03206 R9 2.01790 0.00374 0.00000 0.00664 0.00664 2.02454 A1 2.16234 -0.00078 0.00000 -0.00639 -0.00666 2.15568 A2 2.12364 0.00213 0.00000 0.01913 0.01885 2.14249 A3 1.99494 -0.00126 0.00000 -0.01004 -0.01031 1.98463 A4 2.13010 0.00383 -0.00001 0.02165 0.02126 2.15136 A5 2.10770 -0.00133 0.00000 -0.00376 -0.00415 2.10355 A6 2.04487 -0.00253 0.00001 -0.01945 -0.01981 2.02506 A7 1.76942 -0.00083 0.00000 0.00382 0.00368 1.77310 A8 2.06920 0.00228 -0.00001 0.02836 0.02833 2.09753 A9 2.07263 -0.00060 0.00003 -0.00609 -0.00635 2.06628 A10 1.59489 -0.00180 0.00005 -0.03375 -0.03381 1.56108 A11 1.83651 -0.00082 0.00004 -0.02307 -0.02307 1.81344 A12 1.91423 0.00210 0.00001 0.02600 0.02555 1.93978 D1 3.12008 0.00134 -0.00004 0.09610 0.09616 -3.06695 D2 -0.05694 0.00049 0.00003 0.04193 0.04188 -0.01506 D3 0.05497 -0.00026 -0.00002 0.05106 0.05112 0.10609 D4 -3.12205 -0.00111 0.00005 -0.00311 -0.00316 -3.12521 D5 0.21834 0.00027 0.00002 0.11671 0.11698 0.33532 D6 -2.08422 0.00011 -0.00001 0.10002 0.09997 -1.98425 D7 -2.88903 0.00107 -0.00005 0.16876 0.16875 -2.72028 D8 1.09159 0.00092 -0.00009 0.15207 0.15174 1.24333 D9 -3.13758 -0.00011 0.00000 -0.00359 -0.00328 -3.14087 D10 1.21122 -0.00166 -0.00003 -0.01762 -0.01780 1.19342 D11 -0.83711 0.00180 0.00002 0.03417 0.03433 -0.80278 D12 -2.77149 0.00026 -0.00002 0.02013 0.01981 -2.75168 Item Value Threshold Converged? Maximum Force 0.011226 0.000450 NO RMS Force 0.003108 0.000300 NO Maximum Displacement 0.369496 0.001800 NO RMS Displacement 0.111656 0.001200 NO Predicted change in Energy=-9.825497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163704 1.486606 -0.244710 2 6 0 -2.234019 0.806127 0.184641 3 6 0 -2.320169 -0.607496 0.152658 4 6 0 0.574357 -1.383870 -0.079894 5 1 0 -1.066191 2.556786 -0.161371 6 1 0 -0.318754 1.006488 -0.739375 7 1 0 -3.067873 1.326785 0.662584 8 1 0 -3.030939 -1.090108 -0.489873 9 1 0 0.285099 -2.419524 -0.087581 10 1 0 0.992150 -1.106396 0.866797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339018 0.000000 3 C 2.424990 1.416607 0.000000 4 C 3.359710 3.571141 3.005847 0.000000 5 H 1.077840 2.132687 3.418151 4.269287 0.000000 6 H 1.090480 2.135929 2.721457 2.635598 1.815537 7 H 2.115321 1.093081 2.135540 4.600518 2.489685 8 H 3.191572 2.164661 1.072826 3.640404 4.155477 9 H 4.169122 4.101816 3.182543 1.075318 5.157043 10 H 3.550607 3.811988 3.424960 1.071338 4.325830 6 7 8 9 10 6 H 0.000000 7 H 3.102537 0.000000 8 H 3.437138 2.677852 0.000000 9 H 3.539355 5.083307 3.595177 0.000000 10 H 2.960159 4.737706 4.245711 1.770611 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960006 -1.065636 0.135669 2 6 0 -1.226178 0.215366 -0.149213 3 6 0 -0.276915 1.256913 -0.004799 4 6 0 2.305340 -0.281023 0.037940 5 1 0 -1.656412 -1.870358 -0.035153 6 1 0 -0.022492 -1.386293 0.591073 7 1 0 -2.184764 0.498046 -0.591965 8 1 0 -0.425813 2.024271 0.730012 9 1 0 2.842373 0.644146 0.147331 10 1 0 2.393661 -0.663530 -0.958882 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6516466 4.2774135 3.1531715 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 65.6939019941 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.003178 0.001341 0.022000 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.328825967298 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0260 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 0.002440199 0.000349990 -0.002262848 2 6 0.004076073 -0.005560160 -0.002255745 3 6 0.002279545 0.003038392 0.001237224 4 6 -0.002959416 -0.000457138 -0.000250202 5 1 -0.000259373 0.000116325 -0.000402394 6 1 -0.001358363 0.000918252 0.001836280 7 1 -0.003081527 0.000601393 0.002808453 8 1 -0.001154063 -0.000575565 -0.001323626 9 1 -0.000339212 0.000779413 -0.000200950 10 1 0.000356139 0.000789099 0.000813809 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560160 RMS 0.001986974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003865169 RMS 0.001388129 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 DE= -1.11D-03 DEPred=-9.83D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.6345D+00 1.0006D+00 Trust test= 1.13D+00 RLast= 3.34D-01 DXMaxT set to 1.00D+00 ITU= 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00232 0.00328 0.01144 0.01626 Eigenvalues --- 0.02133 0.03989 0.05053 0.06374 0.11582 Eigenvalues --- 0.12502 0.15464 0.15526 0.16014 0.17061 Eigenvalues --- 0.21208 0.22474 0.27313 0.29984 0.35442 Eigenvalues --- 0.43321 0.47287 0.53193 0.77005 RFO step: Lambda=-1.77015791D-03 EMin= 1.74603576D-03 Quartic linear search produced a step of 0.42511. Iteration 1 RMS(Cart)= 0.13300459 RMS(Int)= 0.01984939 Iteration 2 RMS(Cart)= 0.02762868 RMS(Int)= 0.00079302 Iteration 3 RMS(Cart)= 0.00009357 RMS(Int)= 0.00078813 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00078813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53038 0.00163 0.00136 -0.00378 -0.00243 2.52795 R2 2.03682 0.00006 0.00395 0.00752 0.01147 2.04829 R3 2.06071 -0.00229 -0.00283 -0.01133 -0.01416 2.04655 R4 2.67700 -0.00346 0.01152 -0.00195 0.00957 2.68657 R5 2.06562 0.00387 -0.00481 0.00994 0.00513 2.07075 R6 5.68023 -0.00315 -0.05171 -0.24776 -0.29948 5.38075 R7 2.02735 0.00182 0.00421 0.00180 0.00601 2.03336 R8 2.03206 -0.00066 0.00315 0.00356 0.00671 2.03876 R9 2.02454 0.00106 0.00282 0.00392 0.00675 2.03128 A1 2.15568 -0.00011 -0.00283 -0.00438 -0.00762 2.14806 A2 2.14249 0.00010 0.00802 0.02048 0.02808 2.17057 A3 1.98463 0.00002 -0.00438 -0.01540 -0.02019 1.96445 A4 2.15136 0.00208 0.00904 0.03286 0.04149 2.19284 A5 2.10355 0.00030 -0.00177 -0.00092 -0.00314 2.10041 A6 2.02506 -0.00238 -0.00842 -0.03361 -0.04242 1.98264 A7 1.77310 -0.00061 0.00157 -0.00591 -0.00438 1.76873 A8 2.09753 0.00005 0.01204 0.02208 0.03415 2.13169 A9 2.06628 0.00047 -0.00270 -0.02221 -0.02500 2.04129 A10 1.56108 -0.00093 -0.01437 -0.06210 -0.07700 1.48408 A11 1.81344 -0.00033 -0.00981 -0.04224 -0.05200 1.76144 A12 1.93978 0.00051 0.01086 0.01584 0.02361 1.96339 D1 -3.06695 -0.00038 0.04088 -0.14542 -0.10434 3.11190 D2 -0.01506 -0.00045 0.01780 -0.17030 -0.15270 -0.16777 D3 0.10609 -0.00075 0.02173 -0.17442 -0.15248 -0.04639 D4 -3.12521 -0.00082 -0.00134 -0.19930 -0.20085 2.95713 D5 0.33532 0.00037 0.04973 0.11535 0.16537 0.50070 D6 -1.98425 0.00026 0.04250 0.13456 0.17725 -1.80700 D7 -2.72028 0.00032 0.07174 0.13782 0.20937 -2.51091 D8 1.24333 0.00021 0.06450 0.15704 0.22125 1.46458 D9 -3.14087 0.00007 -0.00140 -0.04292 -0.04276 3.09956 D10 1.19342 -0.00018 -0.00757 -0.03929 -0.04833 1.14508 D11 -0.80278 -0.00006 0.01460 -0.03567 -0.01960 -0.82238 D12 -2.75168 -0.00031 0.00842 -0.03204 -0.02518 -2.77686 Item Value Threshold Converged? Maximum Force 0.003865 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.368283 0.001800 NO RMS Displacement 0.151059 0.001200 NO Predicted change in Energy=-1.176368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165919 1.517942 -0.305586 2 6 0 -2.149221 0.767452 0.203742 3 6 0 -2.244584 -0.647910 0.109904 4 6 0 0.501323 -1.385012 -0.045643 5 1 0 -1.148468 2.599226 -0.232258 6 1 0 -0.298418 1.122374 -0.819235 7 1 0 -2.905852 1.215691 0.857471 8 1 0 -2.919108 -1.132009 -0.574538 9 1 0 0.131767 -2.398558 -0.056042 10 1 0 0.848437 -1.083798 0.926062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337734 0.000000 3 C 2.455008 1.421671 0.000000 4 C 3.357738 3.423548 2.847371 0.000000 5 H 1.083909 2.132370 3.444190 4.316340 0.000000 6 H 1.082990 2.144277 2.790120 2.743176 1.802282 7 H 2.114574 1.095796 2.114034 4.380423 2.487987 8 H 3.188769 2.192349 1.076009 3.470316 4.144205 9 H 4.133428 3.910756 2.956239 1.078867 5.162161 10 H 3.513351 3.596502 3.228451 1.074908 4.346724 6 7 8 9 10 6 H 0.000000 7 H 3.101412 0.000000 8 H 3.465564 2.750003 0.000000 9 H 3.628289 4.808786 3.343774 0.000000 10 H 3.037850 4.403072 4.055678 1.790736 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 -1.091727 -0.999209 0.159971 2 6 0 -1.132350 0.291786 -0.188187 3 6 0 -0.103446 1.245079 0.043627 4 6 0 2.211438 -0.412715 0.020223 5 1 0 -1.913036 -1.684857 -0.013799 6 1 0 -0.241537 -1.479614 0.628217 7 1 0 -1.950550 0.671953 -0.810113 8 1 0 -0.169567 1.979481 0.827258 9 1 0 2.757159 0.507873 0.156831 10 1 0 2.214043 -0.744489 -1.002199 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6554508 4.5014748 3.3104358 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 66.0024621210 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999081 -0.006704 0.001997 0.042286 Ang= -4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.328421566912 A.U. after 19 cycles NFock= 18 Conv=0.23D-08 -V/T= 1.0260 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 0.001124828 0.003594821 0.001172145 2 6 0.001984001 -0.011688096 -0.002958247 3 6 0.008390047 0.007177634 0.001139658 4 6 -0.005654799 -0.000333592 0.001190092 5 1 0.000618540 -0.002552960 0.002308435 6 1 -0.002547603 -0.001827946 -0.003115219 7 1 -0.005141000 0.001402901 -0.000203900 8 1 -0.000413436 0.002970301 0.000720681 9 1 0.001694210 0.002594533 0.000996526 10 1 -0.000054787 -0.001337594 -0.001250170 ------------------------------------------------------------------- Cartesian Forces: Max 0.011688096 RMS 0.003675339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011472461 RMS 0.002798231 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.04D-04 DEPred=-1.18D-03 R= 3.44D-01 Trust test= 3.44D-01 RLast= 6.00D-01 DXMaxT set to 1.00D+00 ITU= 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00240 0.00574 0.01219 0.02032 Eigenvalues --- 0.02222 0.04504 0.05187 0.06413 0.11729 Eigenvalues --- 0.12586 0.15327 0.15540 0.16006 0.17200 Eigenvalues --- 0.21080 0.22506 0.26342 0.30072 0.35521 Eigenvalues --- 0.43981 0.47922 0.53118 0.78243 RFO step: Lambda=-2.35986311D-03 EMin= 1.22482567D-03 Quartic linear search produced a step of -0.36340. Iteration 1 RMS(Cart)= 0.11683285 RMS(Int)= 0.02849373 Iteration 2 RMS(Cart)= 0.03743893 RMS(Int)= 0.00013279 Iteration 3 RMS(Cart)= 0.00023336 RMS(Int)= 0.00007944 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52795 -0.00117 0.00088 -0.00238 -0.00150 2.52646 R2 2.04829 -0.00238 -0.00417 0.01165 0.00749 2.05578 R3 2.04655 0.00010 0.00514 -0.01954 -0.01440 2.03216 R4 2.68657 -0.01147 -0.00348 -0.01119 -0.01467 2.67190 R5 2.07075 0.00400 -0.00186 0.03258 0.03071 2.10147 R6 5.38075 -0.00416 0.10883 -0.46457 -0.35574 5.02501 R7 2.03336 -0.00154 -0.00219 0.00383 0.00164 2.03500 R8 2.03876 -0.00303 -0.00244 0.00212 -0.00032 2.03845 R9 2.03128 -0.00152 -0.00245 0.00840 0.00595 2.03723 A1 2.14806 0.00056 0.00277 -0.00777 -0.00501 2.14305 A2 2.17057 -0.00247 -0.01021 0.02644 0.01623 2.18680 A3 1.96445 0.00192 0.00734 -0.01927 -0.01194 1.95251 A4 2.19284 -0.00197 -0.01508 0.04633 0.03110 2.22394 A5 2.10041 0.00207 0.00114 0.00029 0.00126 2.10166 A6 1.98264 -0.00005 0.01541 -0.05326 -0.03798 1.94466 A7 1.76873 0.00174 0.00159 -0.00582 -0.00424 1.76448 A8 2.13169 -0.00295 -0.01241 0.02665 0.01423 2.14592 A9 2.04129 0.00158 0.00908 -0.01267 -0.00361 2.03768 A10 1.48408 0.00115 0.02798 -0.07221 -0.04421 1.43986 A11 1.76144 0.00136 0.01890 -0.04623 -0.02734 1.73410 A12 1.96339 -0.00098 -0.00858 0.01529 0.00686 1.97025 D1 3.11190 0.00188 0.03792 0.13993 0.17794 -2.99335 D2 -0.16777 0.00239 0.05549 0.07319 0.12859 -0.03918 D3 -0.04639 0.00300 0.05541 0.09185 0.14736 0.10097 D4 2.95713 0.00350 0.07299 0.02511 0.09800 3.05513 D5 0.50070 0.00136 -0.06010 0.12178 0.06181 0.56251 D6 -1.80700 -0.00023 -0.06441 0.12373 0.05943 -1.74757 D7 -2.51091 0.00072 -0.07608 0.18150 0.10531 -2.40561 D8 1.46458 -0.00087 -0.08040 0.18345 0.10292 1.56750 D9 3.09956 0.00006 0.01554 -0.05504 -0.03957 3.05999 D10 1.14508 0.00089 0.01756 -0.05886 -0.04122 1.10386 D11 -0.82238 -0.00114 0.00712 -0.03384 -0.02679 -0.84918 D12 -2.77686 -0.00031 0.00915 -0.03766 -0.02844 -2.80530 Item Value Threshold Converged? Maximum Force 0.011472 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.359993 0.001800 NO RMS Displacement 0.138868 0.001200 NO Predicted change in Energy=-1.818701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150716 1.518880 -0.345830 2 6 0 -2.082463 0.721337 0.186326 3 6 0 -2.167005 -0.686537 0.086933 4 6 0 0.406416 -1.347498 -0.020607 5 1 0 -1.079857 2.579133 -0.112794 6 1 0 -0.366595 1.201376 -1.009735 7 1 0 -2.807733 1.120343 0.928907 8 1 0 -2.825121 -1.186544 -0.603386 9 1 0 0.004862 -2.348365 0.004115 10 1 0 0.718170 -0.996729 0.949948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336943 0.000000 3 C 2.466575 1.413908 0.000000 4 C 3.278195 3.243057 2.659123 0.000000 5 H 1.087871 2.132158 3.447664 4.199517 0.000000 6 H 1.075372 2.145974 2.829907 2.841247 1.792055 7 H 2.128260 1.112047 2.093864 4.162040 2.489732 8 H 3.192066 2.194355 1.076877 3.287609 4.179348 9 H 4.051347 3.716610 2.735971 1.078699 5.046833 10 H 3.391175 3.373190 3.027416 1.078056 4.141149 6 7 8 9 10 6 H 0.000000 7 H 3.118342 0.000000 8 H 3.451323 2.769468 0.000000 9 H 3.710328 4.560468 3.118924 0.000000 10 H 3.138270 4.112715 3.873472 1.797312 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 -1.174511 -0.923153 0.172115 2 6 0 -1.040473 0.356931 -0.189598 3 6 0 0.058255 1.210440 0.062300 4 6 0 2.074928 -0.521924 0.008658 5 1 0 -1.992448 -1.550850 -0.174928 6 1 0 -0.486540 -1.468664 0.793032 7 1 0 -1.758543 0.818797 -0.902132 8 1 0 0.065005 1.937713 0.856461 9 1 0 2.662873 0.375129 0.123589 10 1 0 2.000456 -0.845891 -1.016868 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8506857 4.8626076 3.5508937 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 66.5733808430 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 -0.003343 0.001212 0.039181 Ang= -4.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.326156217583 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0258 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 -0.001468203 0.006909258 0.004927822 2 6 -0.000408743 -0.006265978 0.002668155 3 6 0.009740179 0.004100795 -0.005114211 4 6 -0.010057960 0.000907278 0.003862867 5 1 -0.001691138 -0.003499575 -0.001064203 6 1 0.000194315 -0.003857802 -0.002835024 7 1 0.000541937 -0.000259162 -0.002502458 8 1 -0.000715888 0.002603581 0.001962314 9 1 0.003379896 0.002017438 0.001174171 10 1 0.000485605 -0.002655833 -0.003079433 ------------------------------------------------------------------- Cartesian Forces: Max 0.010057960 RMS 0.003941584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007028871 RMS 0.002820542 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.27D-03 DEPred=-1.82D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.6828D+00 1.4915D+00 Trust test= 1.25D+00 RLast= 4.97D-01 DXMaxT set to 1.49D+00 ITU= 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00238 0.00278 0.01455 0.02123 Eigenvalues --- 0.02938 0.04987 0.05165 0.06352 0.11850 Eigenvalues --- 0.12435 0.15343 0.15691 0.16001 0.17590 Eigenvalues --- 0.21085 0.22511 0.28177 0.30248 0.35612 Eigenvalues --- 0.40662 0.47269 0.54203 0.77060 RFO step: Lambda=-7.29888924D-03 EMin= 8.26206642D-04 Quartic linear search produced a step of 1.37119. Iteration 1 RMS(Cart)= 0.18881421 RMS(Int)= 0.14161976 Iteration 2 RMS(Cart)= 0.06730271 RMS(Int)= 0.10271312 Iteration 3 RMS(Cart)= 0.04565990 RMS(Int)= 0.06794428 Iteration 4 RMS(Cart)= 0.04518437 RMS(Int)= 0.03321869 Iteration 5 RMS(Cart)= 0.04283939 RMS(Int)= 0.00220004 Iteration 6 RMS(Cart)= 0.00037023 RMS(Int)= 0.00219295 Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00219295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 -0.00274 -0.00205 0.00241 0.00036 2.52681 R2 2.05578 -0.00375 0.01027 0.00218 0.01245 2.06823 R3 2.03216 0.00303 -0.01974 -0.00729 -0.02703 2.00513 R4 2.67190 -0.00703 -0.02012 -0.00533 -0.02545 2.64645 R5 2.10147 -0.00212 0.04211 0.01648 0.05859 2.16005 R6 5.02501 -0.00614 -0.48778 -0.48222 -0.97000 4.05501 R7 2.03500 -0.00203 0.00225 0.00570 0.00795 2.04295 R8 2.03845 -0.00310 -0.00044 -0.00823 -0.00867 2.02978 R9 2.03723 -0.00350 0.00816 0.01079 0.01895 2.05618 A1 2.14305 0.00101 -0.00687 -0.00275 -0.00988 2.13317 A2 2.18680 -0.00394 0.02225 -0.01572 0.00627 2.19308 A3 1.95251 0.00300 -0.01637 0.01892 0.00230 1.95481 A4 2.22394 -0.00092 0.04264 0.01006 0.05210 2.27604 A5 2.10166 0.00033 0.00173 -0.00086 0.00012 2.10179 A6 1.94466 0.00081 -0.05207 -0.00833 -0.06094 1.88372 A7 1.76448 0.00400 -0.00582 0.03565 0.02476 1.78925 A8 2.14592 -0.00317 0.01951 -0.00763 0.00455 2.15047 A9 2.03768 0.00116 -0.00495 0.10482 0.09625 2.13392 A10 1.43986 0.00460 -0.06063 0.11850 0.05715 1.49701 A11 1.73410 0.00386 -0.03749 0.09125 0.05372 1.78781 A12 1.97025 -0.00135 0.00940 -0.00484 0.00095 1.97120 D1 -2.99335 -0.00175 0.24399 0.03745 0.28185 -2.71150 D2 -0.03918 -0.00008 0.17632 0.04275 0.21865 0.17947 D3 0.10097 0.00032 0.20206 0.05088 0.25336 0.35432 D4 3.05513 0.00198 0.13438 0.05618 0.19015 -3.03790 D5 0.56251 0.00278 0.08476 0.14445 0.22873 0.79124 D6 -1.74757 -0.00043 0.08149 -0.04050 0.04249 -1.70508 D7 -2.40561 0.00127 0.14440 0.13908 0.28197 -2.12364 D8 1.56750 -0.00195 0.14113 -0.04588 0.09573 1.66323 D9 3.05999 -0.00083 -0.05426 -0.07442 -0.12979 2.93020 D10 1.10386 0.00027 -0.05652 -0.07737 -0.13853 0.96534 D11 -0.84918 -0.00054 -0.03674 0.03255 0.00045 -0.84873 D12 -2.80530 0.00055 -0.03899 0.02960 -0.00829 -2.81358 Item Value Threshold Converged? Maximum Force 0.007029 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.603799 0.001800 NO RMS Displacement 0.295335 0.001200 NO Predicted change in Energy=-5.603533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144249 1.555338 -0.420953 2 6 0 -1.918076 0.629412 0.155048 3 6 0 -1.945632 -0.761026 -0.009751 4 6 0 0.136040 -1.278041 0.052522 5 1 0 -0.941234 2.521835 0.050752 6 1 0 -0.608871 1.436027 -1.329252 7 1 0 -2.535337 0.886162 1.082211 8 1 0 -2.646669 -1.266589 -0.659129 9 1 0 -0.200599 -2.294272 0.140074 10 1 0 0.454584 -0.853450 1.002354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337132 0.000000 3 C 2.485325 1.400441 0.000000 4 C 3.145052 2.805046 2.145819 0.000000 5 H 1.094458 2.132220 3.433606 3.949631 0.000000 6 H 1.061071 2.137239 2.890511 3.135340 1.787136 7 H 2.154628 1.143050 2.062368 3.588912 2.506092 8 H 3.205817 2.188276 1.081082 2.872289 4.214807 9 H 4.003088 3.390852 2.327752 1.074112 4.873541 10 H 3.222472 2.923409 2.606517 1.088084 3.774441 6 7 8 9 10 6 H 0.000000 7 H 3.135087 0.000000 8 H 3.450481 2.771100 0.000000 9 H 4.029980 4.056326 2.770941 0.000000 10 H 3.436427 3.460094 3.542453 1.802431 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 -1.417352 -0.627320 0.185452 2 6 0 -0.792078 0.482316 -0.221568 3 6 0 0.465882 0.993232 0.121560 4 6 0 1.720448 -0.743831 0.006598 5 1 0 -2.188606 -1.116993 -0.417230 6 1 0 -1.198075 -1.171981 1.069269 7 1 0 -1.166779 1.055175 -1.136988 8 1 0 0.609497 1.760364 0.869638 9 1 0 2.543073 -0.056059 0.069636 10 1 0 1.539486 -1.096889 -1.006581 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7571734 5.4737173 4.1840301 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 68.1239737497 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993221 0.000439 0.010993 0.115719 Ang= 13.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304212644836 A.U. after 20 cycles NFock= 19 Conv=0.73D-08 -V/T= 1.0239 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 -0.003698395 0.007064738 0.013484790 2 6 -0.007464747 0.010180736 0.022130550 3 6 0.060466686 -0.008772444 -0.025945959 4 6 -0.080725097 0.008551988 0.020677530 5 1 -0.007372276 -0.002835548 -0.005416429 6 1 0.005788046 -0.005652342 -0.006620425 7 1 0.008919675 0.000257701 -0.010244117 8 1 0.002209736 -0.001355024 0.008213892 9 1 0.016514940 -0.004244957 -0.003065167 10 1 0.005361432 -0.003194849 -0.013214664 ------------------------------------------------------------------- Cartesian Forces: Max 0.080725097 RMS 0.021048886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057229838 RMS 0.013481880 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.19D-02 DEPred=-5.60D-03 R= 3.92D+00 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 2.5084D+00 3.5184D+00 Trust test= 3.92D+00 RLast= 1.17D+00 DXMaxT set to 2.51D+00 ITU= 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06028 0.00163 0.00240 0.01038 0.02105 Eigenvalues --- 0.02275 0.03203 0.04938 0.06322 0.11071 Eigenvalues --- 0.12708 0.15248 0.15453 0.15940 0.17524 Eigenvalues --- 0.20981 0.21840 0.27414 0.29697 0.34983 Eigenvalues --- 0.39228 0.46959 0.53362 0.76267 RFO step: Lambda=-1.05116047D-01 EMin=-6.02761240D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09560151 RMS(Int)= 0.12708812 Iteration 2 RMS(Cart)= 0.05377977 RMS(Int)= 0.08997349 Iteration 3 RMS(Cart)= 0.04789067 RMS(Int)= 0.05581634 Iteration 4 RMS(Cart)= 0.04511492 RMS(Int)= 0.02383836 Iteration 5 RMS(Cart)= 0.02482971 RMS(Int)= 0.01407300 Iteration 6 RMS(Cart)= 0.00012631 RMS(Int)= 0.01407280 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.01407280 Iteration 8 RMS(Cart)= 0.00000018 RMS(Int)= 0.01407280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52681 -0.00467 0.00000 0.00441 0.00441 2.53123 R2 2.06823 -0.00621 0.00000 -0.00556 -0.00556 2.06267 R3 2.00513 0.00922 0.00000 0.00128 0.00128 2.00642 R4 2.64645 0.01044 0.00000 0.04230 0.04230 2.68875 R5 2.16005 -0.01307 0.00000 0.00552 0.00552 2.16557 R6 4.05501 -0.05723 0.00000 -0.89586 -0.89586 3.15915 R7 2.04295 -0.00573 0.00000 -0.01673 -0.01673 2.02622 R8 2.02978 -0.00141 0.00000 -0.00623 -0.00623 2.02355 R9 2.05618 -0.01121 0.00000 -0.00724 -0.00724 2.04894 A1 2.13317 0.00165 0.00000 0.00060 0.00054 2.13371 A2 2.19308 -0.00454 0.00000 -0.01761 -0.01768 2.17540 A3 1.95481 0.00309 0.00000 0.01834 0.01828 1.97308 A4 2.27604 -0.00090 0.00000 -0.01438 -0.01444 2.26160 A5 2.10179 -0.00350 0.00000 -0.00616 -0.00623 2.09555 A6 1.88372 0.00503 0.00000 0.02491 0.02486 1.90858 A7 1.78925 0.01564 0.00000 0.08593 0.08347 1.87272 A8 2.15047 -0.00262 0.00000 -0.03119 -0.03465 2.11582 A9 2.13392 -0.00664 0.00000 0.02055 0.01889 2.15281 A10 1.49701 0.03438 0.00000 0.36544 0.33645 1.83346 A11 1.78781 0.01685 0.00000 0.19519 0.16965 1.95747 A12 1.97120 0.00041 0.00000 0.03758 -0.01717 1.95403 D1 -2.71150 -0.00837 0.00000 -0.04190 -0.04184 -2.75334 D2 0.17947 -0.00416 0.00000 -0.01346 -0.01352 0.16594 D3 0.35432 -0.00474 0.00000 -0.01735 -0.01729 0.33703 D4 -3.03790 -0.00053 0.00000 0.01108 0.01102 -3.02687 D5 0.79124 0.00506 0.00000 0.06283 0.06205 0.85329 D6 -1.70508 -0.00190 0.00000 -0.05280 -0.05188 -1.75696 D7 -2.12364 0.00212 0.00000 0.03991 0.03899 -2.08465 D8 1.66323 -0.00485 0.00000 -0.07572 -0.07494 1.58829 D9 2.93020 -0.00094 0.00000 0.00578 0.02669 2.95689 D10 0.96534 -0.00871 0.00000 -0.11101 -0.13495 0.83039 D11 -0.84873 0.00774 0.00000 0.09478 0.11872 -0.73000 D12 -2.81358 -0.00003 0.00000 -0.02200 -0.04292 -2.85650 Item Value Threshold Converged? Maximum Force 0.057230 0.000450 NO RMS Force 0.013482 0.000300 NO Maximum Displacement 0.589809 0.001800 NO RMS Displacement 0.144865 0.001200 NO Predicted change in Energy=-1.000221D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123978 1.577205 -0.419316 2 6 0 -1.838310 0.611020 0.172621 3 6 0 -1.783370 -0.798847 -0.010904 4 6 0 -0.176073 -1.249637 0.079328 5 1 0 -0.992086 2.562886 0.030625 6 1 0 -0.596358 1.463647 -1.333665 7 1 0 -2.468806 0.849058 1.099480 8 1 0 -2.505443 -1.309011 -0.617545 9 1 0 -0.189580 -2.319291 0.127352 10 1 0 0.323961 -0.811633 0.935901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339467 0.000000 3 C 2.499444 1.422823 0.000000 4 C 3.022947 2.496754 1.671753 0.000000 5 H 1.091517 2.132144 3.453854 3.899178 0.000000 6 H 1.061750 2.130333 2.877078 3.087896 1.796166 7 H 2.155343 1.145973 2.101991 3.271369 2.502071 8 H 3.205930 2.180814 1.072227 2.432103 4.207370 9 H 4.044085 3.362600 2.207041 1.070816 4.948638 10 H 3.104785 2.698510 2.310292 1.084251 3.733482 6 7 8 9 10 6 H 0.000000 7 H 3.131130 0.000000 8 H 3.441667 2.758039 0.000000 9 H 4.075618 4.022230 2.634152 0.000000 10 H 3.342876 3.253337 3.265902 1.786199 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 -1.504874 -0.468631 0.173713 2 6 0 -0.680570 0.513667 -0.213310 3 6 0 0.672838 0.757866 0.151490 4 6 0 1.503758 -0.681515 -0.028822 5 1 0 -2.375399 -0.764239 -0.414687 6 1 0 -1.367315 -1.065298 1.041110 7 1 0 -0.961584 1.183018 -1.100019 8 1 0 0.925871 1.496430 0.886452 9 1 0 2.537545 -0.419843 0.068427 10 1 0 1.293973 -1.158390 -0.979707 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5109703 5.7238826 4.6776758 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 69.6573273085 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998106 -0.019070 -0.002487 0.058427 Ang= -7.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166675073646 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0129 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 -0.006336962 -0.001766640 0.012649945 2 6 -0.013736963 0.024739366 0.036370781 3 6 0.171507094 -0.030619717 -0.032872352 4 6 -0.185788019 0.012071620 0.041431273 5 1 -0.007037450 -0.002298403 -0.005579795 6 1 0.006663492 -0.003580948 -0.006045067 7 1 0.009746044 0.001541922 -0.015520004 8 1 0.003635424 -0.008011640 0.008902234 9 1 0.014554893 -0.000968991 -0.016742406 10 1 0.006792447 0.008893432 -0.022594610 ------------------------------------------------------------------- Cartesian Forces: Max 0.185788019 RMS 0.048970268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163379463 RMS 0.031056614 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.38D-01 DEPred=-1.00D-01 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 4.2186D+00 3.0120D+00 Trust test= 1.38D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.11741 0.00151 0.00239 0.00895 0.01548 Eigenvalues --- 0.02204 0.02622 0.04719 0.06539 0.11040 Eigenvalues --- 0.13839 0.15273 0.15526 0.15905 0.17511 Eigenvalues --- 0.20929 0.21828 0.27426 0.29731 0.35004 Eigenvalues --- 0.39533 0.46999 0.53614 0.76219 RFO step: Lambda=-2.43965125D-01 EMin=-1.17406556D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08294403 RMS(Int)= 0.13344979 Iteration 2 RMS(Cart)= 0.04784076 RMS(Int)= 0.09861618 Iteration 3 RMS(Cart)= 0.04534744 RMS(Int)= 0.06388214 Iteration 4 RMS(Cart)= 0.04526665 RMS(Int)= 0.02926473 Iteration 5 RMS(Cart)= 0.03749155 RMS(Int)= 0.00418036 Iteration 6 RMS(Cart)= 0.00031283 RMS(Int)= 0.00417248 Iteration 7 RMS(Cart)= 0.00000251 RMS(Int)= 0.00417248 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.00417248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53123 -0.00955 0.00000 -0.01392 -0.01392 2.51730 R2 2.06267 -0.00523 0.00000 -0.00842 -0.00842 2.05425 R3 2.00642 0.00890 0.00000 0.01200 0.01200 2.01842 R4 2.68875 0.02170 0.00000 0.07735 0.07735 2.76610 R5 2.16557 -0.01759 0.00000 -0.04687 -0.04687 2.11870 R6 3.15915 -0.16338 0.00000 -0.95233 -0.95233 2.20683 R7 2.02622 -0.00367 0.00000 -0.01455 -0.01455 2.01167 R8 2.02355 0.00003 0.00000 0.00126 0.00126 2.02481 R9 2.04894 -0.01112 0.00000 -0.02248 -0.02248 2.02646 A1 2.13371 0.00095 0.00000 0.00102 0.00100 2.13471 A2 2.17540 -0.00213 0.00000 -0.00145 -0.00147 2.17393 A3 1.97308 0.00133 0.00000 0.00087 0.00085 1.97394 A4 2.26160 -0.00656 0.00000 -0.02369 -0.02374 2.23786 A5 2.09555 -0.00246 0.00000 -0.00517 -0.00524 2.09032 A6 1.90858 0.00976 0.00000 0.03276 0.03271 1.94129 A7 1.87272 0.02683 0.00000 0.11182 0.11114 1.98386 A8 2.11582 -0.00153 0.00000 0.00253 0.00273 2.11855 A9 2.15281 -0.01776 0.00000 -0.08018 -0.08171 2.07110 A10 1.83346 0.02999 0.00000 0.14334 0.13265 1.96611 A11 1.95747 0.01752 0.00000 0.08037 0.07001 2.02748 A12 1.95403 0.00384 0.00000 0.03913 0.02387 1.97789 D1 -2.75334 -0.00960 0.00000 -0.04115 -0.04108 -2.79442 D2 0.16594 -0.00370 0.00000 -0.01241 -0.01247 0.15347 D3 0.33703 -0.00579 0.00000 -0.03008 -0.03001 0.30702 D4 -3.02687 0.00012 0.00000 -0.00134 -0.00141 -3.02828 D5 0.85329 0.00532 0.00000 0.02338 0.02493 0.87822 D6 -1.75696 -0.00262 0.00000 -0.01191 -0.01330 -1.77026 D7 -2.08465 0.00093 0.00000 0.00012 0.00151 -2.08314 D8 1.58829 -0.00702 0.00000 -0.03518 -0.03672 1.55157 D9 2.95689 0.00805 0.00000 0.04850 0.05488 3.01177 D10 0.83039 -0.02599 0.00000 -0.13766 -0.14133 0.68906 D11 -0.73000 0.02278 0.00000 0.11787 0.12155 -0.60846 D12 -2.85650 -0.01126 0.00000 -0.06828 -0.07466 -2.93117 Item Value Threshold Converged? Maximum Force 0.163379 0.000450 NO RMS Force 0.031057 0.000300 NO Maximum Displacement 0.532856 0.001800 NO RMS Displacement 0.186839 0.001200 NO Predicted change in Energy=-2.361687D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104111 1.582033 -0.405267 2 6 0 -1.744641 0.589470 0.210388 3 6 0 -1.570682 -0.852231 0.026507 4 6 0 -0.458048 -1.201682 0.087282 5 1 0 -1.064184 2.588950 0.002443 6 1 0 -0.554148 1.476108 -1.314750 7 1 0 -2.387515 0.810338 1.101989 8 1 0 -2.254104 -1.423156 -0.556759 9 1 0 -0.359552 -2.268590 0.078094 10 1 0 0.146942 -0.725844 0.833949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332100 0.000000 3 C 2.515902 1.463755 0.000000 4 C 2.899840 2.208778 1.167802 0.000000 5 H 1.087062 2.122306 3.478340 3.839725 0.000000 6 H 1.068101 2.128249 2.872886 3.024151 1.798208 7 H 2.124726 1.121170 2.141965 2.966597 2.474605 8 H 3.221272 2.213307 1.064528 1.920847 4.222038 9 H 3.951621 3.178754 1.864287 1.071484 4.908963 10 H 2.902945 2.386831 1.902148 1.072356 3.625753 6 7 8 9 10 6 H 0.000000 7 H 3.105658 0.000000 8 H 3.445305 2.785271 0.000000 9 H 4.000081 3.826329 2.169590 0.000000 10 H 3.155476 2.975764 2.861002 1.791067 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 -1.548198 -0.356787 0.141972 2 6 0 -0.597168 0.526415 -0.158004 3 6 0 0.826358 0.473810 0.178717 4 6 0 1.335996 -0.540255 -0.096429 5 1 0 -2.489271 -0.403913 -0.400120 6 1 0 -1.463065 -1.104955 0.899493 7 1 0 -0.810612 1.346401 -0.892230 8 1 0 1.227473 1.045462 0.982172 9 1 0 2.398772 -0.517801 0.038037 10 1 0 1.034776 -0.984289 -1.024893 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5639684 5.9480131 5.2244057 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.2802616283 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996781 -0.067606 -0.008093 0.042337 Ang= -9.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142938630719 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0108 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 -0.002801340 0.000148977 0.003859078 2 6 -0.031483811 0.030886610 0.031625055 3 6 -0.316068212 0.135048959 -0.081101904 4 6 0.308462823 -0.143275620 0.084007917 5 1 -0.005738880 -0.000983564 -0.004634880 6 1 0.005604617 -0.002239457 -0.003547581 7 1 0.005213577 0.000707469 -0.007902972 8 1 -0.035661486 -0.005309662 -0.003451143 9 1 0.032501132 -0.022749372 -0.013624615 10 1 0.039971578 0.007765659 -0.005228955 ------------------------------------------------------------------- Cartesian Forces: Max 0.316068212 RMS 0.092262084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.413687452 RMS 0.074765912 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.37D-02 DEPred=-2.36D-01 R= 1.01D-01 Trust test= 1.01D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00239 0.00740 0.01094 0.02210 Eigenvalues --- 0.02444 0.04628 0.06766 0.10969 0.14340 Eigenvalues --- 0.15269 0.15558 0.15853 0.17452 0.20762 Eigenvalues --- 0.21355 0.27273 0.29648 0.34965 0.38641 Eigenvalues --- 0.46786 0.53681 0.64537 0.76529 RFO step: Lambda=-1.19528433D-01 EMin= 1.42442038D-03 Quartic linear search produced a step of -0.35289. Iteration 1 RMS(Cart)= 0.16150170 RMS(Int)= 0.05607833 Iteration 2 RMS(Cart)= 0.05286644 RMS(Int)= 0.02668826 Iteration 3 RMS(Cart)= 0.00398301 RMS(Int)= 0.02640562 Iteration 4 RMS(Cart)= 0.00015230 RMS(Int)= 0.02640496 Iteration 5 RMS(Cart)= 0.00000893 RMS(Int)= 0.02640495 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.02640495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51730 -0.00170 0.00491 -0.01755 -0.01264 2.50467 R2 2.05425 -0.00286 0.00297 -0.01607 -0.01309 2.04115 R3 2.01842 0.00613 -0.00424 0.01779 0.01355 2.03197 R4 2.76610 0.03400 -0.02730 0.07942 0.05212 2.81822 R5 2.11870 -0.00913 0.01654 -0.04456 -0.02802 2.09069 R6 2.20683 0.41369 0.33607 -0.00276 0.33331 2.54013 R7 2.01167 0.02763 0.00513 0.01390 0.01904 2.03070 R8 2.02481 0.02576 -0.00045 0.03131 0.03087 2.05568 R9 2.02646 0.02236 0.00793 0.00365 0.01158 2.03804 A1 2.13471 0.00098 -0.00035 0.01005 0.00949 2.14420 A2 2.17393 -0.00144 0.00052 -0.01639 -0.01609 2.15784 A3 1.97394 0.00055 -0.00030 0.00772 0.00721 1.98114 A4 2.23786 -0.00675 0.00838 -0.08627 -0.07835 2.15951 A5 2.09032 0.00073 0.00185 0.00976 0.01110 2.10142 A6 1.94129 0.00672 -0.01154 0.08738 0.07541 2.01670 A7 1.98386 0.04104 -0.03922 0.19169 0.14778 2.13164 A8 2.11855 -0.03318 -0.00096 -0.11951 -0.12704 1.99151 A9 2.07110 0.00238 0.02883 0.01431 0.04063 2.11173 A10 1.96611 0.04191 -0.04681 0.41063 0.27780 2.24391 A11 2.02748 0.04075 -0.02471 0.27794 0.16710 2.19458 A12 1.97789 -0.02520 -0.00842 -0.05521 -0.15135 1.82655 D1 -2.79442 -0.00877 0.01450 -0.10593 -0.09114 -2.88556 D2 0.15347 -0.00314 0.00440 -0.01974 -0.01562 0.13785 D3 0.30702 -0.00551 0.01059 -0.06028 -0.04941 0.25762 D4 -3.02828 0.00011 0.00050 0.02591 0.02612 -3.00216 D5 0.87822 0.01477 -0.00880 0.11325 0.09943 0.97765 D6 -1.77026 -0.00886 0.00469 -0.07773 -0.06737 -1.83763 D7 -2.08314 0.00994 -0.00053 0.03836 0.03216 -2.05098 D8 1.55157 -0.01369 0.01296 -0.15263 -0.13465 1.41692 D9 3.01177 0.01668 -0.01937 0.21911 0.20080 -3.07061 D10 0.68906 -0.03162 0.04988 -0.42006 -0.38255 0.30651 D11 -0.60846 0.02832 -0.04289 0.36163 0.33110 -0.27735 D12 -2.93117 -0.01998 0.02635 -0.27754 -0.25225 3.09977 Item Value Threshold Converged? Maximum Force 0.413687 0.000450 NO RMS Force 0.074766 0.000300 NO Maximum Displacement 0.485755 0.001800 NO RMS Displacement 0.200167 0.001200 NO Predicted change in Energy=-1.558260D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141164 1.617966 -0.383191 2 6 0 -1.837474 0.675884 0.236768 3 6 0 -1.620920 -0.785130 0.030310 4 6 0 -0.421773 -1.363426 0.215891 5 1 0 -1.140701 2.650563 -0.066284 6 1 0 -0.526103 1.433702 -1.245720 7 1 0 -2.554133 0.943770 1.035914 8 1 0 -2.378941 -1.261487 -0.564044 9 1 0 -0.132827 -2.397217 0.039438 10 1 0 0.403992 -0.939227 0.764794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325412 0.000000 3 C 2.485160 1.491335 0.000000 4 C 3.124920 2.482626 1.344181 0.000000 5 H 1.080133 2.115819 3.470436 4.087614 0.000000 6 H 1.075272 2.119376 2.783899 3.157708 1.802651 7 H 2.113026 1.106344 2.207084 3.246929 2.475030 8 H 3.139435 2.165154 1.074602 2.109313 4.133418 9 H 4.161377 3.519760 2.193930 1.087818 5.148502 10 H 3.200721 2.812751 2.159510 1.078484 3.995417 6 7 8 9 10 6 H 0.000000 7 H 3.091730 0.000000 8 H 3.340918 2.730150 0.000000 9 H 4.059832 4.244747 2.588263 0.000000 10 H 3.246234 3.517056 3.100707 1.714658 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 -1.553942 -0.460304 0.140384 2 6 0 -0.726075 0.516373 -0.202335 3 6 0 0.714068 0.554745 0.183147 4 6 0 1.560597 -0.446288 -0.113745 5 1 0 -2.518642 -0.600961 -0.324649 6 1 0 -1.335852 -1.185590 0.903671 7 1 0 -1.054767 1.310220 -0.899303 8 1 0 0.941101 1.258529 0.962835 9 1 0 2.606271 -0.555476 0.165526 10 1 0 1.394000 -1.213876 -0.852786 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5711121 5.3546243 4.6632872 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 70.4063863939 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 0.025188 0.006846 -0.042758 Ang= 5.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.555271323310E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0042 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 0.002100160 0.005260307 -0.004373126 2 6 -0.002002166 -0.016015932 0.022248827 3 6 0.026748312 0.012766585 -0.022602396 4 6 -0.011023056 -0.003823532 0.017578374 5 1 -0.004174612 0.001900909 -0.003849668 6 1 0.005619493 -0.000956407 0.000134615 7 1 0.003775116 -0.004667834 -0.003668329 8 1 -0.010671880 -0.006950549 0.002984340 9 1 -0.010203692 0.002745193 -0.006186584 10 1 -0.000167676 0.009741260 -0.002266054 ------------------------------------------------------------------- Cartesian Forces: Max 0.026748312 RMS 0.010295861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021553084 RMS 0.006789033 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -8.74D-02 DEPred=-1.56D-01 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 5.0454D+00 2.5131D+00 Trust test= 5.61D-01 RLast= 8.38D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00239 0.00359 0.00752 0.02118 Eigenvalues --- 0.02478 0.04503 0.07226 0.10908 0.14965 Eigenvalues --- 0.15312 0.15622 0.15787 0.17252 0.20280 Eigenvalues --- 0.21175 0.27329 0.29654 0.34979 0.38602 Eigenvalues --- 0.46891 0.53685 0.76083 0.98237 RFO step: Lambda=-1.28172808D-02 EMin= 1.41444711D-03 Quartic linear search produced a step of -0.04015. Iteration 1 RMS(Cart)= 0.07656136 RMS(Int)= 0.02097587 Iteration 2 RMS(Cart)= 0.01689103 RMS(Int)= 0.00536330 Iteration 3 RMS(Cart)= 0.00049061 RMS(Int)= 0.00533915 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00533915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50467 0.01006 0.00051 0.01591 0.01642 2.52108 R2 2.04115 0.00069 0.00053 0.00286 0.00339 2.04454 R3 2.03197 0.00327 -0.00054 0.00633 0.00579 2.03776 R4 2.81822 -0.01350 -0.00209 -0.04314 -0.04523 2.77299 R5 2.09069 -0.00623 0.00112 -0.02396 -0.02284 2.06785 R6 2.54013 -0.02155 -0.01338 -0.01425 -0.02763 2.51250 R7 2.03070 0.00896 -0.00076 0.01138 0.01062 2.04132 R8 2.05568 -0.00432 -0.00124 -0.01058 -0.01182 2.04386 R9 2.03804 0.00255 -0.00046 0.00526 0.00480 2.04284 A1 2.14420 0.00063 -0.00038 -0.00010 -0.00056 2.14364 A2 2.15784 0.00017 0.00065 0.00807 0.00864 2.16648 A3 1.98114 -0.00080 -0.00029 -0.00794 -0.00830 1.97284 A4 2.15951 0.00005 0.00315 -0.00411 -0.00241 2.15710 A5 2.10142 0.00327 -0.00045 0.02002 0.01813 2.11955 A6 2.01670 -0.00293 -0.00303 -0.00574 -0.01023 2.00647 A7 2.13164 0.00039 -0.00593 0.02759 0.00428 2.13592 A8 1.99151 0.00102 0.00510 0.05223 0.03993 2.03144 A9 2.11173 0.00128 -0.00163 0.02303 0.00404 2.11577 A10 2.24391 -0.00952 -0.01115 -0.05676 -0.06821 2.17570 A11 2.19458 -0.00272 -0.00671 -0.01309 -0.02010 2.17447 A12 1.82655 0.01294 0.00608 0.09954 0.10532 1.93187 D1 -2.88556 -0.00701 0.00366 -0.12899 -0.12573 -3.01129 D2 0.13785 -0.00312 0.00063 -0.02149 -0.02046 0.11738 D3 0.25762 -0.00588 0.00198 -0.15339 -0.15181 0.10581 D4 -3.00216 -0.00198 -0.00105 -0.04589 -0.04654 -3.04870 D5 0.97765 0.00642 -0.00399 0.21866 0.21607 1.19372 D6 -1.83763 -0.00263 0.00270 -0.12214 -0.12167 -1.95930 D7 -2.05098 0.00233 -0.00129 0.11432 0.11526 -1.93572 D8 1.41692 -0.00673 0.00541 -0.22649 -0.22248 1.19445 D9 -3.07061 -0.00272 -0.00806 -0.13544 -0.14168 3.07090 D10 0.30651 -0.00879 0.01536 -0.33811 -0.32094 -0.01443 D11 -0.27735 0.00688 -0.01329 0.23373 0.21863 -0.05873 D12 3.09977 0.00081 0.01013 0.03106 0.03936 3.13913 Item Value Threshold Converged? Maximum Force 0.021553 0.000450 NO RMS Force 0.006789 0.000300 NO Maximum Displacement 0.224990 0.001800 NO RMS Displacement 0.085934 0.001200 NO Predicted change in Energy=-1.018259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140405 1.648114 -0.384668 2 6 0 -1.785083 0.660001 0.238104 3 6 0 -1.566989 -0.761686 -0.052600 4 6 0 -0.429808 -1.382979 0.244959 5 1 0 -1.222279 2.683751 -0.082484 6 1 0 -0.472555 1.503506 -1.218855 7 1 0 -2.518427 0.863375 1.024390 8 1 0 -2.388401 -1.288619 -0.515746 9 1 0 -0.251886 -2.440588 0.104994 10 1 0 0.425790 -0.909476 0.705782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334100 0.000000 3 C 2.469692 1.467402 0.000000 4 C 3.176303 2.451649 1.329559 0.000000 5 H 1.081925 2.124874 3.462767 4.156142 0.000000 6 H 1.078334 2.134704 2.772911 3.236723 1.801778 7 H 2.121368 1.094258 2.169324 3.164798 2.493780 8 H 3.193599 2.174719 1.080222 2.103250 4.162605 9 H 4.212685 3.461512 2.138467 1.081566 5.218780 10 H 3.191130 2.751352 2.137324 1.081023 4.030976 6 7 8 9 10 6 H 0.000000 7 H 3.102823 0.000000 8 H 3.458438 2.649529 0.000000 9 H 4.166191 4.110799 2.505404 0.000000 10 H 3.214612 3.451510 3.091205 1.778903 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 -1.590098 -0.420402 0.138723 2 6 0 -0.690329 0.493277 -0.229283 3 6 0 0.701684 0.494938 0.235009 4 6 0 1.574831 -0.439252 -0.129173 5 1 0 -2.577629 -0.480534 -0.299145 6 1 0 -1.409508 -1.183570 0.878835 7 1 0 -0.947138 1.300700 -0.921754 8 1 0 0.989725 1.307296 0.886151 9 1 0 2.622542 -0.440044 0.139316 10 1 0 1.345477 -1.275212 -0.775066 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9172604 5.2676161 4.6677782 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 70.5372570178 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.004205 0.002745 0.007488 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.477515124368E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896258 0.000401173 0.003378760 2 6 0.000776402 0.006426144 -0.001477120 3 6 0.002816040 -0.000801719 -0.000513945 4 6 0.005759545 -0.005251890 0.005047981 5 1 -0.002586687 -0.000047427 -0.002544720 6 1 0.001991138 -0.001166570 0.000628091 7 1 0.001159384 -0.001118036 0.000979935 8 1 -0.006551782 -0.001529978 -0.002223476 9 1 -0.001944615 0.000496923 -0.002790806 10 1 -0.000523166 0.002591380 -0.000484699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006551782 RMS 0.002847389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006681683 RMS 0.002223233 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -7.78D-03 DEPred=-1.02D-02 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 5.0454D+00 1.8010D+00 Trust test= 7.64D-01 RLast= 6.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00245 0.00283 0.00984 0.02384 Eigenvalues --- 0.02535 0.04409 0.06571 0.10909 0.13424 Eigenvalues --- 0.15202 0.15693 0.15835 0.16879 0.20184 Eigenvalues --- 0.21165 0.27253 0.29671 0.35038 0.39192 Eigenvalues --- 0.46762 0.53712 0.76050 0.96100 RFO step: Lambda=-3.40152165D-03 EMin= 1.50718779D-03 Quartic linear search produced a step of 0.10775. Iteration 1 RMS(Cart)= 0.10673486 RMS(Int)= 0.01881177 Iteration 2 RMS(Cart)= 0.02243530 RMS(Int)= 0.00305373 Iteration 3 RMS(Cart)= 0.00055828 RMS(Int)= 0.00299534 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00299534 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00299534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52108 -0.00201 0.00177 0.00327 0.00504 2.52613 R2 2.04454 -0.00056 0.00037 0.00389 0.00426 2.04880 R3 2.03776 0.00090 0.00062 0.00396 0.00459 2.04234 R4 2.77299 0.00448 -0.00487 0.01526 0.01039 2.78338 R5 2.06785 -0.00028 -0.00246 -0.02326 -0.02572 2.04213 R6 2.51250 0.00422 -0.00298 -0.00252 -0.00549 2.50701 R7 2.04132 0.00668 0.00114 0.04676 0.04790 2.08922 R8 2.04386 -0.00044 -0.00127 -0.00284 -0.00411 2.03975 R9 2.04284 0.00051 0.00052 0.00616 0.00668 2.04951 A1 2.14364 0.00092 -0.00006 0.00202 0.00195 2.14558 A2 2.16648 -0.00131 0.00093 0.00143 0.00234 2.16883 A3 1.97284 0.00042 -0.00089 -0.00330 -0.00421 1.96863 A4 2.15710 0.00110 -0.00026 0.00496 0.00440 2.16150 A5 2.11955 0.00050 0.00195 0.01305 0.01470 2.13425 A6 2.00647 -0.00160 -0.00110 -0.01779 -0.01919 1.98728 A7 2.13592 0.00194 0.00046 0.00372 -0.00075 2.13517 A8 2.03144 -0.00327 0.00430 0.00526 0.00459 2.03603 A9 2.11577 0.00133 0.00044 -0.00714 -0.01163 2.10414 A10 2.17570 -0.00203 -0.00735 -0.06141 -0.07728 2.09842 A11 2.17447 -0.00150 -0.00217 -0.03163 -0.04231 2.13216 A12 1.93187 0.00361 0.01135 0.10244 0.10512 2.03699 D1 -3.01129 -0.00351 -0.01355 -0.18674 -0.20046 3.07143 D2 0.11738 -0.00262 -0.00220 -0.16566 -0.16768 -0.05030 D3 0.10581 -0.00217 -0.01636 -0.17908 -0.19561 -0.08981 D4 -3.04870 -0.00128 -0.00501 -0.15800 -0.16284 3.07165 D5 1.19372 0.00018 0.02328 -0.08447 -0.06140 1.13232 D6 -1.95930 0.00027 -0.01311 0.09700 0.08371 -1.87559 D7 -1.93572 -0.00067 0.01242 -0.10450 -0.09191 -2.02763 D8 1.19445 -0.00058 -0.02397 0.07696 0.05320 1.24764 D9 3.07090 0.00164 -0.01527 0.31725 0.30099 -2.91129 D10 -0.01443 -0.00060 -0.03458 0.08370 0.04951 0.03507 D11 -0.05873 0.00158 0.02356 0.12708 0.15025 0.09152 D12 3.13913 -0.00066 0.00424 -0.10647 -0.10124 3.03789 Item Value Threshold Converged? Maximum Force 0.006682 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.379256 0.001800 NO RMS Displacement 0.119166 0.001200 NO Predicted change in Energy=-2.273472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122999 1.624849 -0.379335 2 6 0 -1.778350 0.664988 0.281067 3 6 0 -1.586962 -0.775113 0.038355 4 6 0 -0.437565 -1.389781 0.285485 5 1 0 -1.320648 2.680865 -0.233699 6 1 0 -0.335060 1.441273 -1.095920 7 1 0 -2.517640 0.886378 1.037531 8 1 0 -2.405798 -1.303179 -0.484079 9 1 0 -0.259965 -2.383882 -0.095700 10 1 0 0.414945 -0.871002 0.710170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336768 0.000000 3 C 2.479828 1.472899 0.000000 4 C 3.162246 2.453528 1.326651 0.000000 5 H 1.084179 2.130313 3.476884 4.197564 0.000000 6 H 1.080761 2.140514 2.786792 3.151770 1.803164 7 H 2.120819 1.080648 2.150597 3.173829 2.503797 8 H 3.198420 2.202912 1.105569 2.115106 4.136767 9 H 4.110377 3.426814 2.089744 1.079389 5.176461 10 H 3.127549 2.711814 2.113802 1.084556 4.064349 6 7 8 9 10 6 H 0.000000 7 H 3.102125 0.000000 8 H 3.492037 2.668701 0.000000 9 H 3.954477 4.132301 2.433795 0.000000 10 H 3.028380 3.434473 3.093477 1.842210 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 -1.575785 -0.436164 0.140828 2 6 0 -0.695008 0.500714 -0.224466 3 6 0 0.714405 0.512886 0.203132 4 6 0 1.572642 -0.433452 -0.154467 5 1 0 -2.624695 -0.396913 -0.130632 6 1 0 -1.324995 -1.315526 0.716910 7 1 0 -0.967997 1.335320 -0.854316 8 1 0 1.000528 1.279364 0.946724 9 1 0 2.529051 -0.514514 0.339286 10 1 0 1.290579 -1.251630 -0.808139 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5169507 5.3333389 4.6758872 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 70.5652663566 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013770 -0.002805 0.000130 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498307784178E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001868751 -0.002346064 0.004554046 2 6 0.000343734 0.001314385 -0.003647404 3 6 -0.003923108 0.004470963 -0.011673753 4 6 0.008777001 0.000713656 -0.010193853 5 1 0.000718568 -0.001948832 0.000629339 6 1 -0.001934315 -0.001151305 -0.000991214 7 1 -0.005442383 0.002816351 0.003464360 8 1 0.000749525 0.005525665 0.006524578 9 1 0.003155155 -0.004127476 0.008521067 10 1 -0.000575425 -0.005267344 0.002812834 ------------------------------------------------------------------- Cartesian Forces: Max 0.011673753 RMS 0.004717228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014073907 RMS 0.004722162 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 DE= 2.08D-03 DEPred=-2.27D-03 R=-9.15D-01 Trust test=-9.15D-01 RLast= 5.51D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67776. Iteration 1 RMS(Cart)= 0.08070459 RMS(Int)= 0.00601910 Iteration 2 RMS(Cart)= 0.00617292 RMS(Int)= 0.00059781 Iteration 3 RMS(Cart)= 0.00001998 RMS(Int)= 0.00059752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52613 -0.00749 -0.00342 0.00000 -0.00342 2.52271 R2 2.04880 -0.00194 -0.00289 0.00000 -0.00289 2.04591 R3 2.04234 -0.00056 -0.00311 0.00000 -0.00311 2.03923 R4 2.78338 0.00044 -0.00704 0.00000 -0.00704 2.77633 R5 2.04213 0.00673 0.01743 0.00000 0.01743 2.05956 R6 2.50701 0.01407 0.00372 0.00000 0.00372 2.51073 R7 2.08922 -0.00628 -0.03246 0.00000 -0.03246 2.05676 R8 2.03975 0.00131 0.00279 0.00000 0.00279 2.04254 R9 2.04951 -0.00187 -0.00452 0.00000 -0.00452 2.04499 A1 2.14558 0.00032 -0.00132 0.00000 -0.00132 2.14427 A2 2.16883 -0.00135 -0.00159 0.00000 -0.00159 2.16724 A3 1.96863 0.00105 0.00285 0.00000 0.00285 1.97148 A4 2.16150 -0.00230 -0.00298 0.00000 -0.00295 2.15855 A5 2.13425 -0.00034 -0.00996 0.00000 -0.00993 2.12432 A6 1.98728 0.00264 0.01301 0.00000 0.01304 2.00032 A7 2.13517 0.00574 0.00051 0.00000 0.00118 2.13635 A8 2.03603 -0.00687 -0.00311 0.00000 -0.00244 2.03360 A9 2.10414 0.00177 0.00788 0.00000 0.00855 2.11269 A10 2.09842 0.00665 0.05238 0.00000 0.05424 2.15265 A11 2.13216 0.00188 0.02868 0.00000 0.03054 2.16270 A12 2.03699 -0.00662 -0.07125 0.00000 -0.06939 1.96760 D1 3.07143 0.00084 0.13587 0.00000 0.13590 -3.07586 D2 -0.05030 0.00072 0.11365 0.00000 0.11362 0.06332 D3 -0.08981 0.00181 0.13258 0.00000 0.13261 0.04280 D4 3.07165 0.00169 0.11036 0.00000 0.11033 -3.10120 D5 1.13232 0.00257 0.04161 0.00000 0.04171 1.17403 D6 -1.87559 -0.00294 -0.05674 0.00000 -0.05678 -1.93237 D7 -2.02763 0.00266 0.06229 0.00000 0.06233 -1.96530 D8 1.24764 -0.00286 -0.03606 0.00000 -0.03616 1.21149 D9 -2.91129 -0.00969 -0.20400 0.00000 -0.20391 -3.11520 D10 0.03507 0.00142 -0.03355 0.00000 -0.03349 0.00158 D11 0.09152 -0.00459 -0.10183 0.00000 -0.10189 -0.01037 D12 3.03789 0.00652 0.06862 0.00000 0.06852 3.10641 Item Value Threshold Converged? Maximum Force 0.014074 0.000450 NO RMS Force 0.004722 0.000300 NO Maximum Displacement 0.257316 0.001800 NO RMS Displacement 0.081315 0.001200 NO Predicted change in Energy=-6.671860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135421 1.641673 -0.383206 2 6 0 -1.783224 0.662436 0.252060 3 6 0 -1.573517 -0.765412 -0.023157 4 6 0 -0.432085 -1.384552 0.257977 5 1 0 -1.256391 2.687164 -0.129338 6 1 0 -0.427426 1.481618 -1.181715 7 1 0 -2.518422 0.871718 1.028917 8 1 0 -2.394464 -1.293086 -0.505025 9 1 0 -0.253105 -2.428067 0.040466 10 1 0 0.424011 -0.898094 0.706898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334960 0.000000 3 C 2.472978 1.469173 0.000000 4 C 3.172354 2.452707 1.328622 0.000000 5 H 1.082652 2.126627 3.468735 4.172333 0.000000 6 H 1.079116 2.136576 2.775774 3.207439 1.802227 7 H 2.121229 1.089872 2.163308 3.168265 2.496021 8 H 3.195753 2.184229 1.088390 2.107479 4.156770 9 H 4.185780 3.455031 2.124137 1.080864 5.215458 10 H 3.173416 2.741171 2.130892 1.082161 4.046865 6 7 8 9 10 6 H 0.000000 7 H 3.103407 0.000000 8 H 3.467871 2.656073 0.000000 9 H 4.099969 4.122776 2.484182 0.000000 10 H 3.155128 3.448745 3.093312 1.800953 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 -1.585885 -0.425924 0.139568 2 6 0 -0.692440 0.495750 -0.227024 3 6 0 0.705501 0.500301 0.224873 4 6 0 1.574248 -0.437008 -0.138397 5 1 0 -2.596632 -0.450913 -0.247602 6 1 0 -1.379233 -1.229979 0.828975 7 1 0 -0.955052 1.313103 -0.898433 8 1 0 0.993118 1.298263 0.906873 9 1 0 2.599252 -0.461579 0.203702 10 1 0 1.330005 -1.267611 -0.787641 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8096255 5.2855061 4.6673510 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 70.5397222725 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004946 -0.001045 -0.000112 Ang= -0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008865 0.001758 -0.000248 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471769029742E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285947 -0.000573832 0.003811478 2 6 0.000705961 0.004795808 -0.002286344 3 6 0.000876634 0.000826322 -0.004137250 4 6 0.006746503 -0.003932079 0.000065079 5 1 -0.001460510 -0.000811497 -0.001670901 6 1 0.000673266 -0.001052121 0.000227076 7 1 -0.000915683 0.000120709 0.001820336 8 1 -0.004021970 0.000851412 0.000568675 9 1 -0.000491043 -0.000333326 0.001031118 10 1 -0.000827211 0.000108605 0.000570734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746503 RMS 0.002278951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006953254 RMS 0.002018721 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 23 ITU= 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00240 0.00463 0.02249 0.02393 Eigenvalues --- 0.02679 0.04217 0.07500 0.10770 0.13053 Eigenvalues --- 0.15196 0.15672 0.15699 0.17597 0.20372 Eigenvalues --- 0.21010 0.27087 0.29661 0.35087 0.38629 Eigenvalues --- 0.46810 0.53662 0.76448 0.96562 RFO step: Lambda=-2.40955222D-03 EMin= 1.60710772D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.08224209 RMS(Int)= 0.01116346 Iteration 2 RMS(Cart)= 0.00998383 RMS(Int)= 0.00452147 Iteration 3 RMS(Cart)= 0.00012132 RMS(Int)= 0.00451929 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00451929 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00451929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52271 -0.00392 0.00000 0.00547 0.00547 2.52818 R2 2.04591 -0.00101 0.00000 0.00690 0.00690 2.05281 R3 2.03923 0.00043 0.00000 -0.00249 -0.00249 2.03674 R4 2.77633 0.00309 0.00000 0.01734 0.01734 2.79368 R5 2.05956 0.00194 0.00000 0.01908 0.01908 2.07864 R6 2.51073 0.00695 0.00000 0.04442 0.04442 2.55515 R7 2.05676 0.00237 0.00000 0.07989 0.07989 2.13665 R8 2.04254 0.00003 0.00000 -0.00120 -0.00120 2.04133 R9 2.04499 -0.00037 0.00000 0.01689 0.01689 2.06188 A1 2.14427 0.00073 0.00000 0.00134 0.00126 2.14552 A2 2.16724 -0.00133 0.00000 -0.00097 -0.00105 2.16619 A3 1.97148 0.00063 0.00000 0.00006 -0.00002 1.97147 A4 2.15855 -0.00002 0.00000 0.00944 0.00926 2.16781 A5 2.12432 0.00026 0.00000 0.02356 0.02336 2.14768 A6 2.00032 -0.00023 0.00000 -0.03307 -0.03324 1.96708 A7 2.13635 0.00294 0.00000 0.00691 0.00543 2.14178 A8 2.03360 -0.00442 0.00000 -0.01898 -0.02043 2.01316 A9 2.11269 0.00153 0.00000 0.01520 0.01368 2.12637 A10 2.15265 0.00026 0.00001 -0.06181 -0.07632 2.07634 A11 2.16270 -0.00065 0.00000 -0.04155 -0.05604 2.10665 A12 1.96760 0.00042 -0.00001 0.10945 0.09429 2.06189 D1 -3.07586 -0.00212 0.00001 -0.15511 -0.15484 3.05249 D2 0.06332 -0.00154 0.00001 -0.19304 -0.19328 -0.12996 D3 0.04280 -0.00089 0.00001 -0.12999 -0.12972 -0.08692 D4 -3.10120 -0.00032 0.00001 -0.16792 -0.16816 3.01382 D5 1.17403 0.00094 0.00000 0.01222 0.01200 1.18603 D6 -1.93237 -0.00073 -0.00001 -0.08867 -0.08788 -2.02025 D7 -1.96530 0.00040 0.00001 0.04764 0.04686 -1.91844 D8 1.21149 -0.00127 0.00000 -0.05325 -0.05303 1.15846 D9 -3.11520 -0.00182 -0.00002 -0.18857 -0.18712 2.98086 D10 0.00158 -0.00016 0.00000 0.13925 0.13690 0.13848 D11 -0.01037 -0.00019 -0.00001 -0.08387 -0.08154 -0.09191 D12 3.10641 0.00147 0.00001 0.24394 0.24248 -2.93429 Item Value Threshold Converged? Maximum Force 0.006953 0.000450 NO RMS Force 0.002019 0.000300 NO Maximum Displacement 0.202685 0.001800 NO RMS Displacement 0.084383 0.001200 NO Predicted change in Energy=-1.500779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133365 1.673536 -0.388896 2 6 0 -1.754560 0.668557 0.238788 3 6 0 -1.541911 -0.761626 -0.069227 4 6 0 -0.377041 -1.398837 0.186299 5 1 0 -1.363647 2.718602 -0.202197 6 1 0 -0.360326 1.538909 -1.127768 7 1 0 -2.456302 0.823755 1.071495 8 1 0 -2.444229 -1.308614 -0.475466 9 1 0 -0.333654 -2.472799 0.078531 10 1 0 0.414992 -0.906086 0.752318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337854 0.000000 3 C 2.489802 1.478350 0.000000 4 C 3.215953 2.484841 1.352129 0.000000 5 H 1.086301 2.133065 3.487327 4.251780 0.000000 6 H 1.077796 2.137493 2.794479 3.218292 1.804165 7 H 2.145934 1.099968 2.156570 3.169671 2.531132 8 H 3.258693 2.212467 1.130665 2.172404 4.178613 9 H 4.248544 3.451489 2.099959 1.080227 5.300032 10 H 3.217799 2.729500 2.127269 1.091100 4.148858 6 7 8 9 10 6 H 0.000000 7 H 3.121108 0.000000 8 H 3.588390 2.634432 0.000000 9 H 4.189233 4.044612 2.473210 0.000000 10 H 3.180226 3.367277 3.137615 1.862539 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 -1.611327 -0.416228 0.137053 2 6 0 -0.694749 0.484462 -0.235100 3 6 0 0.706101 0.488539 0.237255 4 6 0 1.595115 -0.471433 -0.103864 5 1 0 -2.654684 -0.353876 -0.158866 6 1 0 -1.400677 -1.272227 0.757163 7 1 0 -0.900367 1.284885 -0.961029 8 1 0 1.006322 1.387383 0.853982 9 1 0 2.636398 -0.333581 0.148359 10 1 0 1.342170 -1.224621 -0.851677 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8495482 5.1611710 4.5690239 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 70.1865510752 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004456 0.001348 0.001646 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517329719969E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0040 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 -0.006684983 -0.003052402 0.006427799 2 6 0.004039055 -0.001577837 -0.003277693 3 6 0.008760190 -0.010603533 0.000818755 4 6 -0.033615847 0.009793055 0.013927324 5 1 0.001991886 -0.002976205 0.001305464 6 1 -0.001370851 -0.001356158 -0.002477413 7 1 -0.000366229 0.001915253 -0.005535790 8 1 0.016429615 0.011105681 0.004077097 9 1 0.009209973 0.001466931 -0.004280859 10 1 0.001607191 -0.004714785 -0.010984685 ------------------------------------------------------------------- Cartesian Forces: Max 0.033615847 RMS 0.009044549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022978664 RMS 0.007021653 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 24 23 DE= 4.56D-03 DEPred=-1.50D-03 R=-3.04D+00 Trust test=-3.04D+00 RLast= 5.18D-01 DXMaxT set to 7.50D-01 ITU= -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82355. Iteration 1 RMS(Cart)= 0.06825658 RMS(Int)= 0.00521612 Iteration 2 RMS(Cart)= 0.00586692 RMS(Int)= 0.00066257 Iteration 3 RMS(Cart)= 0.00001627 RMS(Int)= 0.00066241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52818 -0.01083 -0.00451 0.00000 -0.00451 2.52367 R2 2.05281 -0.00306 -0.00568 0.00000 -0.00568 2.04713 R3 2.03674 0.00088 0.00205 0.00000 0.00205 2.03879 R4 2.79368 -0.00722 -0.01428 0.00000 -0.01428 2.77939 R5 2.07864 -0.00369 -0.01571 0.00000 -0.01571 2.06293 R6 2.55515 -0.02298 -0.03658 0.00000 -0.03658 2.51857 R7 2.13665 -0.01995 -0.06579 0.00000 -0.06579 2.07086 R8 2.04133 -0.00066 0.00099 0.00000 0.00099 2.04232 R9 2.06188 -0.00666 -0.01391 0.00000 -0.01391 2.04797 A1 2.14552 0.00039 -0.00104 0.00000 -0.00103 2.14450 A2 2.16619 -0.00141 0.00086 0.00000 0.00087 2.16707 A3 1.97147 0.00102 0.00001 0.00000 0.00002 1.97149 A4 2.16781 -0.00101 -0.00762 0.00000 -0.00760 2.16021 A5 2.14768 -0.00181 -0.01924 0.00000 -0.01921 2.12847 A6 1.96708 0.00285 0.02738 0.00000 0.02740 1.99448 A7 2.14178 0.00418 -0.00447 0.00000 -0.00425 2.13752 A8 2.01316 -0.00298 0.01683 0.00000 0.01705 2.03021 A9 2.12637 -0.00104 -0.01127 0.00000 -0.01105 2.11532 A10 2.07634 0.00813 0.06285 0.00000 0.06503 2.14137 A11 2.10665 0.00421 0.04615 0.00000 0.04834 2.15499 A12 2.06189 -0.00796 -0.07765 0.00000 -0.07547 1.98642 D1 3.05249 0.00131 0.12752 0.00000 0.12748 -3.10322 D2 -0.12996 0.00256 0.15917 0.00000 0.15921 0.02925 D3 -0.08692 0.00171 0.10683 0.00000 0.10680 0.01988 D4 3.01382 0.00296 0.13849 0.00000 0.13853 -3.13084 D5 1.18603 -0.00103 -0.00988 0.00000 -0.00985 1.17618 D6 -2.02025 0.00163 0.07238 0.00000 0.07227 -1.94798 D7 -1.91844 -0.00208 -0.03859 0.00000 -0.03848 -1.95692 D8 1.15846 0.00059 0.04367 0.00000 0.04364 1.20210 D9 2.98086 0.00840 0.15410 0.00000 0.15414 3.13500 D10 0.13848 -0.00693 -0.11275 0.00000 -0.11265 0.02583 D11 -0.09191 0.00562 0.06715 0.00000 0.06706 -0.02485 D12 -2.93429 -0.00971 -0.19969 0.00000 -0.19973 -3.13403 Item Value Threshold Converged? Maximum Force 0.022979 0.000450 NO RMS Force 0.007022 0.000300 NO Maximum Displacement 0.165842 0.001800 NO RMS Displacement 0.069596 0.001200 NO Predicted change in Energy=-3.092171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135166 1.647550 -0.384340 2 6 0 -1.778397 0.663847 0.249745 3 6 0 -1.568152 -0.764515 -0.030981 4 6 0 -0.422744 -1.387125 0.245921 5 1 0 -1.275888 2.693974 -0.142011 6 1 0 -0.415246 1.491240 -1.172548 7 1 0 -2.508131 0.863920 1.036617 8 1 0 -2.403868 -1.295617 -0.500443 9 1 0 -0.266457 -2.437783 0.046631 10 1 0 0.424005 -0.900094 0.715287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335470 0.000000 3 C 2.475964 1.470792 0.000000 4 C 3.180255 2.458515 1.332770 0.000000 5 H 1.083295 2.127769 3.472592 4.187327 0.000000 6 H 1.078883 2.136745 2.778633 3.208908 1.802576 7 H 2.125612 1.091654 2.162204 3.168792 2.501336 8 H 3.207073 2.189406 1.095850 2.119029 4.161448 9 H 4.198849 3.456491 2.121381 1.080752 5.233494 10 H 3.182873 2.741025 2.131663 1.083738 4.067175 6 7 8 9 10 6 H 0.000000 7 H 3.107106 0.000000 8 H 3.488971 2.652740 0.000000 9 H 4.116523 4.111741 2.484423 0.000000 10 H 3.160181 3.436920 3.103435 1.813375 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 -1.590467 -0.424415 0.139379 2 6 0 -0.693103 0.493648 -0.228560 3 6 0 0.705429 0.498418 0.226757 4 6 0 1.578094 -0.442688 -0.132479 5 1 0 -2.608039 -0.433935 -0.232086 6 1 0 -1.382227 -1.237690 0.817029 7 1 0 -0.946042 1.308184 -0.909926 8 1 0 0.995112 1.314683 0.898086 9 1 0 2.607985 -0.439420 0.195148 10 1 0 1.333493 -1.261602 -0.798841 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8208508 5.2617896 4.6486238 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 70.4728521147 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000917 0.000225 0.000211 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003536 -0.001120 -0.001432 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469645732447E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-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 -0.002281696 -0.001029833 0.004349999 2 6 0.001350156 0.003675342 -0.002468633 3 6 0.002640872 -0.001505196 -0.003322843 4 6 -0.000467820 -0.001502512 0.002208273 5 1 -0.000843491 -0.001261606 -0.001198873 6 1 0.000278818 -0.001065018 -0.000223170 7 1 -0.000749478 0.000383166 0.000496000 8 1 -0.000296286 0.002767777 0.001538076 9 1 0.001084942 0.000323624 0.000153234 10 1 -0.000716018 -0.000785745 -0.001532064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349999 RMS 0.001780466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233514 RMS 0.001541527 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 24 23 25 ITU= 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 1 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00260 0.01775 0.02155 0.02429 Eigenvalues --- 0.03792 0.04966 0.07408 0.10258 0.13684 Eigenvalues --- 0.15206 0.15550 0.15709 0.17736 0.19790 Eigenvalues --- 0.21001 0.27970 0.30078 0.35433 0.38703 Eigenvalues --- 0.46978 0.53692 0.77363 1.02404 RFO step: Lambda=-1.32280983D-03 EMin= 1.56329896D-03 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.09788681 RMS(Int)= 0.00733780 Iteration 2 RMS(Cart)= 0.00795672 RMS(Int)= 0.00073648 Iteration 3 RMS(Cart)= 0.00004403 RMS(Int)= 0.00073542 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52367 -0.00523 0.00000 -0.01877 -0.01877 2.50490 R2 2.04713 -0.00138 0.00000 -0.00593 -0.00593 2.04120 R3 2.03879 0.00050 0.00000 0.00420 0.00420 2.04300 R4 2.77939 0.00119 0.00000 0.02461 0.02461 2.80400 R5 2.06293 0.00093 0.00000 0.01931 0.01931 2.08223 R6 2.51857 0.00101 0.00000 -0.01292 -0.01292 2.50565 R7 2.07086 -0.00177 0.00000 0.00317 0.00317 2.07403 R8 2.04232 -0.00019 0.00000 -0.00260 -0.00260 2.03972 R9 2.04797 -0.00158 0.00000 -0.00493 -0.00493 2.04304 A1 2.14450 0.00065 0.00000 0.01323 0.01308 2.15758 A2 2.16707 -0.00134 0.00000 -0.01729 -0.01744 2.14962 A3 1.97149 0.00070 0.00000 0.00455 0.00440 1.97589 A4 2.16021 -0.00019 0.00000 -0.01669 -0.01756 2.14264 A5 2.12847 -0.00012 0.00000 0.00888 0.00801 2.13648 A6 1.99448 0.00032 0.00000 0.00839 0.00752 2.00200 A7 2.13752 0.00311 0.00000 0.03160 0.03071 2.16823 A8 2.03021 -0.00413 0.00000 -0.07300 -0.07384 1.95637 A9 2.11532 0.00104 0.00000 0.04262 0.04162 2.15694 A10 2.14137 0.00124 0.00000 0.02586 0.02526 2.16663 A11 2.15499 -0.00023 0.00000 -0.00365 -0.00426 2.15073 A12 1.98642 -0.00098 0.00000 -0.02049 -0.02109 1.96533 D1 -3.10322 -0.00151 0.00000 -0.11481 -0.11483 3.06514 D2 0.02925 -0.00081 0.00001 -0.03299 -0.03297 -0.00372 D3 0.01988 -0.00044 0.00000 -0.08060 -0.08062 -0.06074 D4 -3.13084 0.00026 0.00000 0.00122 0.00124 -3.12960 D5 1.17618 0.00058 0.00000 -0.07683 -0.07818 1.09800 D6 -1.94798 -0.00029 0.00000 -0.15667 -0.15542 -2.10341 D7 -1.95692 -0.00007 0.00000 -0.15300 -0.15425 -2.11117 D8 1.20210 -0.00094 0.00000 -0.23284 -0.23150 0.97060 D9 3.13500 -0.00016 0.00001 -0.03403 -0.03517 3.09983 D10 0.02583 -0.00124 0.00000 -0.10287 -0.10400 -0.07817 D11 -0.02485 0.00070 0.00000 0.04850 0.04963 0.02478 D12 -3.13403 -0.00037 -0.00001 -0.02034 -0.01920 3.12996 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.266822 0.001800 NO RMS Displacement 0.102528 0.001200 NO Predicted change in Energy=-7.687645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115408 1.641172 -0.343406 2 6 0 -1.790687 0.672923 0.259536 3 6 0 -1.554169 -0.765103 -0.019462 4 6 0 -0.410570 -1.392703 0.218025 5 1 0 -1.322013 2.691942 -0.202209 6 1 0 -0.308947 1.455223 -1.038989 7 1 0 -2.618080 0.876497 0.958174 8 1 0 -2.456561 -1.267362 -0.390937 9 1 0 -0.251675 -2.446860 0.049053 10 1 0 0.478068 -0.890332 0.574091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325536 0.000000 3 C 2.467309 1.483813 0.000000 4 C 3.164869 2.484603 1.325933 0.000000 5 H 1.080157 2.123511 3.469647 4.206143 0.000000 6 H 1.081107 2.119838 2.742237 3.114658 1.804432 7 H 2.129991 1.101870 2.186900 3.251182 2.514382 8 H 3.203205 2.152025 1.097528 2.138369 4.122973 9 H 4.196673 3.485098 2.128260 1.079373 5.255096 10 H 3.128814 2.773077 2.120843 1.081128 4.083578 6 7 8 9 10 6 H 0.000000 7 H 3.107359 0.000000 8 H 3.527703 2.538173 0.000000 9 H 4.051341 4.179841 2.538962 0.000000 10 H 2.953480 3.585433 3.112150 1.797490 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 -1.570560 -0.451881 0.121397 2 6 0 -0.715357 0.502935 -0.216243 3 6 0 0.704493 0.498404 0.214695 4 6 0 1.584532 -0.432856 -0.126456 5 1 0 -2.621609 -0.428440 -0.126564 6 1 0 -1.285657 -1.328104 0.686955 7 1 0 -1.021587 1.396475 -0.783627 8 1 0 0.960509 1.389659 0.801797 9 1 0 2.625800 -0.415254 0.157265 10 1 0 1.323898 -1.313946 -0.696182 --------------------------------------------------------------------- Rotational constants (GHZ): 22.7178085 5.3270917 4.6106326 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 70.4957472927 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004889 -0.002717 -0.005921 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471713040979E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003651105 0.006812641 -0.003144250 2 6 -0.006137529 -0.010769397 0.000180236 3 6 -0.011969018 0.008721278 0.005994075 4 6 0.006514899 -0.002009817 -0.002354020 5 1 0.000760276 0.000264554 0.000899791 6 1 0.000468454 0.000389268 -0.000479864 7 1 0.004309883 -0.001650929 -0.002241103 8 1 0.003237083 -0.001426866 -0.000221397 9 1 -0.000934695 -0.000537361 -0.000251149 10 1 0.000099541 0.000206629 0.001617680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011969018 RMS 0.004379585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009179117 RMS 0.002682787 Search for a local minimum. Step number 26 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 24 23 26 25 DE= 2.07D-04 DEPred=-7.69D-04 R=-2.69D-01 Trust test=-2.69D-01 RLast= 3.94D-01 DXMaxT set to 3.75D-01 ITU= -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 1 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56366. Iteration 1 RMS(Cart)= 0.05808627 RMS(Int)= 0.00187621 Iteration 2 RMS(Cart)= 0.00196979 RMS(Int)= 0.00017854 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00017852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50490 0.00918 0.01058 0.00000 0.01058 2.51548 R2 2.04120 0.00023 0.00334 0.00000 0.00334 2.04454 R3 2.04300 0.00059 -0.00237 0.00000 -0.00237 2.04063 R4 2.80400 -0.00619 -0.01387 0.00000 -0.01387 2.79013 R5 2.08223 -0.00496 -0.01088 0.00000 -0.01088 2.07135 R6 2.50565 0.00583 0.00728 0.00000 0.00728 2.51293 R7 2.07403 -0.00193 -0.00179 0.00000 -0.00179 2.07224 R8 2.03972 0.00043 0.00147 0.00000 0.00147 2.04119 R9 2.04304 0.00071 0.00278 0.00000 0.00278 2.04582 A1 2.15758 -0.00026 -0.00737 0.00000 -0.00734 2.15024 A2 2.14962 0.00065 0.00983 0.00000 0.00987 2.15949 A3 1.97589 -0.00037 -0.00248 0.00000 -0.00244 1.97345 A4 2.14264 0.00313 0.00990 0.00000 0.01011 2.15276 A5 2.13648 -0.00076 -0.00452 0.00000 -0.00430 2.13218 A6 2.00200 -0.00227 -0.00424 0.00000 -0.00402 1.99798 A7 2.16823 -0.00070 -0.01731 0.00000 -0.01709 2.15114 A8 1.95637 0.00336 0.04162 0.00000 0.04184 1.99821 A9 2.15694 -0.00259 -0.02346 0.00000 -0.02323 2.13371 A10 2.16663 -0.00127 -0.01424 0.00000 -0.01409 2.15254 A11 2.15073 0.00052 0.00240 0.00000 0.00255 2.15328 A12 1.96533 0.00079 0.01189 0.00000 0.01204 1.97736 D1 3.06514 0.00185 0.06472 0.00000 0.06473 3.12987 D2 -0.00372 0.00017 0.01858 0.00000 0.01858 0.01486 D3 -0.06074 0.00088 0.04544 0.00000 0.04545 -0.01529 D4 -3.12960 -0.00080 -0.00070 0.00000 -0.00071 -3.13031 D5 1.09800 -0.00147 0.04406 0.00000 0.04438 1.14238 D6 -2.10341 -0.00026 0.08761 0.00000 0.08731 -2.01610 D7 -2.11117 0.00012 0.08694 0.00000 0.08724 -2.02393 D8 0.97060 0.00133 0.13049 0.00000 0.13017 1.10077 D9 3.09983 0.00066 0.01983 0.00000 0.02011 3.11994 D10 -0.07817 0.00202 0.05862 0.00000 0.05891 -0.01927 D11 0.02478 -0.00089 -0.02798 0.00000 -0.02826 -0.00348 D12 3.12996 0.00046 0.01082 0.00000 0.01054 3.14050 Item Value Threshold Converged? Maximum Force 0.009179 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.152464 0.001800 NO RMS Displacement 0.058052 0.001200 NO Predicted change in Energy=-3.021550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126105 1.644843 -0.366872 2 6 0 -1.783364 0.667888 0.254009 3 6 0 -1.561882 -0.764792 -0.025898 4 6 0 -0.417328 -1.390013 0.233768 5 1 0 -1.297764 2.694279 -0.167420 6 1 0 -0.367331 1.475128 -1.116233 7 1 0 -2.556852 0.869802 1.003947 8 1 0 -2.428120 -1.283573 -0.453672 9 1 0 -0.260323 -2.442329 0.047475 10 1 0 0.449025 -0.895836 0.654771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331136 0.000000 3 C 2.472348 1.476474 0.000000 4 C 3.173875 2.470106 1.329787 0.000000 5 H 1.081926 2.125951 3.472025 4.197328 0.000000 6 H 1.079853 2.129401 2.762793 3.167655 1.803408 7 H 2.127644 1.096111 2.173118 3.205854 2.507214 8 H 3.205994 2.173643 1.096582 2.127719 4.145233 9 H 4.198361 3.469260 2.124517 1.080150 5.244731 10 H 3.159089 2.754887 2.127024 1.082599 4.076297 6 7 8 9 10 6 H 0.000000 7 H 3.107344 0.000000 8 H 3.506604 2.603507 0.000000 9 H 4.088048 4.142353 2.508626 0.000000 10 H 3.069913 3.503526 3.107563 1.806550 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 -1.581921 -0.436675 0.131624 2 6 0 -0.702799 0.497928 -0.222753 3 6 0 0.705146 0.498038 0.221843 4 6 0 1.581111 -0.438376 -0.130500 5 1 0 -2.615825 -0.428746 -0.187036 6 1 0 -1.339633 -1.279874 0.761224 7 1 0 -0.979396 1.349409 -0.855156 8 1 0 0.980767 1.347404 0.858321 9 1 0 2.616176 -0.429124 0.178177 10 1 0 1.328682 -1.284561 -0.756815 --------------------------------------------------------------------- Rotational constants (GHZ): 22.7770538 5.2893336 4.6309475 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 70.4798067845 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002615 -0.001269 -0.002531 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002287 0.001449 0.003391 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466744133835E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093211 0.002347797 0.001070947 2 6 -0.001775968 -0.002714990 -0.001074759 3 6 -0.003648178 0.002977958 0.000583858 4 6 0.002594497 -0.001601563 0.000251260 5 1 -0.000080049 -0.000656395 -0.000313137 6 1 0.000361585 -0.000438032 -0.000302448 7 1 0.001377803 -0.000533622 -0.000884301 8 1 0.001329328 0.001044071 0.000862776 9 1 0.000191559 -0.000034184 -0.000047729 10 1 -0.000443788 -0.000391041 -0.000146467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648178 RMS 0.001392282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980073 RMS 0.000926642 Search for a local minimum. Step number 27 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 21 24 23 26 25 27 ITU= 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 -1 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00286 0.02000 0.02425 0.02785 Eigenvalues --- 0.04165 0.05078 0.08322 0.10219 0.14038 Eigenvalues --- 0.15203 0.15644 0.15720 0.18396 0.20143 Eigenvalues --- 0.21726 0.28051 0.30069 0.35328 0.41455 Eigenvalues --- 0.46767 0.53664 0.78298 1.02145 RFO step: Lambda=-1.30819546D-04 EMin= 1.76160518D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.03190827 RMS(Int)= 0.00045028 Iteration 2 RMS(Cart)= 0.00061182 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51548 0.00089 0.00000 0.00237 0.00237 2.51785 R2 2.04454 -0.00068 0.00000 -0.00306 -0.00306 2.04149 R3 2.04063 0.00053 0.00000 0.00217 0.00217 2.04279 R4 2.79013 -0.00222 0.00000 -0.00588 -0.00588 2.78425 R5 2.07135 -0.00168 0.00000 -0.00564 -0.00564 2.06571 R6 2.51293 0.00298 0.00000 0.00250 0.00250 2.51544 R7 2.07224 -0.00188 0.00000 -0.00560 -0.00560 2.06664 R8 2.04119 0.00007 0.00000 -0.00114 -0.00114 2.04005 R9 2.04582 -0.00059 0.00000 -0.00170 -0.00170 2.04412 A1 2.15024 0.00024 0.00000 0.00248 0.00247 2.15271 A2 2.15949 -0.00049 0.00000 -0.00653 -0.00654 2.15295 A3 1.97345 0.00025 0.00000 0.00408 0.00407 1.97751 A4 2.15276 0.00118 0.00000 0.00308 0.00308 2.15584 A5 2.13218 -0.00035 0.00000 -0.00151 -0.00151 2.13067 A6 1.99798 -0.00082 0.00000 -0.00157 -0.00157 1.99641 A7 2.15114 0.00144 0.00000 0.00815 0.00814 2.15928 A8 1.99821 -0.00095 0.00000 -0.00893 -0.00895 1.98925 A9 2.13371 -0.00050 0.00000 0.00061 0.00060 2.13430 A10 2.15254 0.00014 0.00000 0.00311 0.00311 2.15565 A11 2.15328 0.00005 0.00000 0.00080 0.00080 2.15408 A12 1.97736 -0.00019 0.00000 -0.00392 -0.00392 1.97345 D1 3.12987 -0.00006 0.00000 -0.00918 -0.00918 3.12069 D2 0.01486 -0.00039 0.00000 -0.00959 -0.00959 0.00527 D3 -0.01529 0.00013 0.00000 0.00104 0.00104 -0.01426 D4 -3.13031 -0.00020 0.00000 0.00063 0.00063 -3.12967 D5 1.14238 -0.00037 0.00000 -0.05815 -0.05817 1.08421 D6 -2.01610 -0.00025 0.00000 -0.06919 -0.06918 -2.08528 D7 -2.02393 -0.00006 0.00000 -0.05778 -0.05780 -2.08173 D8 1.10077 0.00006 -0.00001 -0.06882 -0.06881 1.03196 D9 3.11994 0.00015 0.00000 0.02764 0.02763 -3.13562 D10 -0.01927 0.00014 0.00000 0.02828 0.02827 0.00900 D11 -0.00348 0.00002 0.00000 0.03960 0.03961 0.03613 D12 3.14050 0.00002 0.00000 0.04024 0.04025 -3.10244 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.100379 0.001800 NO RMS Displacement 0.031881 0.001200 NO Predicted change in Energy=-6.684113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116992 1.642944 -0.357687 2 6 0 -1.793364 0.667623 0.247732 3 6 0 -1.566609 -0.764273 -0.015056 4 6 0 -0.413185 -1.385276 0.221217 5 1 0 -1.298502 2.692382 -0.176577 6 1 0 -0.336177 1.463000 -1.083296 7 1 0 -2.586979 0.873669 0.970674 8 1 0 -2.444766 -1.289851 -0.400553 9 1 0 -0.249056 -2.433586 0.022396 10 1 0 0.455587 -0.891234 0.635026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332390 0.000000 3 C 2.472699 1.473363 0.000000 4 C 3.162371 2.473861 1.331111 0.000000 5 H 1.080309 2.127105 3.470797 4.191577 0.000000 6 H 1.081000 2.127828 2.759681 3.133745 1.805434 7 H 2.125368 1.093126 2.166950 3.223336 2.506806 8 H 3.219644 2.162476 1.093619 2.126741 4.149972 9 H 4.185197 3.471766 2.126960 1.079548 5.236075 10 H 3.143333 2.763659 2.127910 1.081702 4.071588 6 7 8 9 10 6 H 0.000000 7 H 3.103581 0.000000 8 H 3.534187 2.565406 0.000000 9 H 4.051361 4.159694 2.511605 0.000000 10 H 3.020255 3.533376 3.105378 1.802967 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 -1.575421 -0.446464 0.126459 2 6 0 -0.706432 0.505508 -0.210989 3 6 0 0.705285 0.505123 0.210736 4 6 0 1.576840 -0.442894 -0.126183 5 1 0 -2.614510 -0.433661 -0.168833 6 1 0 -1.312308 -1.305330 0.727858 7 1 0 -0.997891 1.371278 -0.811339 8 1 0 0.990351 1.374505 0.809831 9 1 0 2.609305 -0.442612 0.189159 10 1 0 1.323425 -1.291818 -0.746818 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5809468 5.3334089 4.6248074 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 70.5069500438 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000962 -0.001019 -0.000807 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466312833310E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265000 0.000209213 0.000420727 2 6 -0.000085881 -0.000185215 -0.000922443 3 6 -0.001634551 0.000995236 0.001496168 4 6 0.001350391 -0.000533127 -0.000076730 5 1 0.000030009 -0.000126960 0.000005717 6 1 0.000228274 0.000027624 0.000068931 7 1 0.000132095 0.000064871 0.000197077 8 1 0.000581715 -0.000246418 -0.000894905 9 1 -0.000393156 -0.000448719 0.000452755 10 1 0.000056105 0.000243496 -0.000747297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634551 RMS 0.000624899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156633 RMS 0.000393644 Search for a local minimum. Step number 28 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 22 21 24 23 26 25 27 28 DE= -4.31D-05 DEPred=-6.68D-05 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 6.3067D-01 4.4044D-01 Trust test= 6.45D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 1 ITU= -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00097 0.00828 0.01929 0.02425 0.02772 Eigenvalues --- 0.04525 0.05099 0.08188 0.10578 0.14053 Eigenvalues --- 0.15097 0.15637 0.15725 0.17958 0.18774 Eigenvalues --- 0.21719 0.27210 0.29853 0.34626 0.40012 Eigenvalues --- 0.46595 0.53539 0.78240 0.98528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-3.21092975D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74417 0.25583 Iteration 1 RMS(Cart)= 0.12982341 RMS(Int)= 0.01199523 Iteration 2 RMS(Cart)= 0.01690016 RMS(Int)= 0.00014521 Iteration 3 RMS(Cart)= 0.00020211 RMS(Int)= 0.00005186 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51785 -0.00015 -0.00061 0.00798 0.00737 2.52523 R2 2.04149 -0.00013 0.00078 -0.00800 -0.00722 2.03426 R3 2.04279 0.00011 -0.00055 0.00727 0.00672 2.04951 R4 2.78425 -0.00006 0.00150 -0.00596 -0.00446 2.77980 R5 2.06571 0.00005 0.00144 -0.02334 -0.02189 2.04382 R6 2.51544 0.00116 -0.00064 0.01329 0.01264 2.52808 R7 2.06664 -0.00003 0.00143 -0.01080 -0.00937 2.05727 R8 2.04005 0.00029 0.00029 -0.00120 -0.00090 2.03915 R9 2.04412 -0.00013 0.00043 -0.00375 -0.00332 2.04080 A1 2.15271 -0.00005 -0.00063 0.00745 0.00675 2.15946 A2 2.15295 0.00008 0.00167 -0.01820 -0.01660 2.13635 A3 1.97751 -0.00003 -0.00104 0.01062 0.00951 1.98702 A4 2.15584 0.00060 -0.00079 0.01587 0.01507 2.17091 A5 2.13067 -0.00036 0.00039 -0.00503 -0.00466 2.12601 A6 1.99641 -0.00024 0.00040 -0.01065 -0.01026 1.98615 A7 2.15928 0.00036 -0.00208 0.03106 0.02886 2.18814 A8 1.98925 0.00037 0.00229 -0.02714 -0.02496 1.96429 A9 2.13430 -0.00072 -0.00015 -0.00328 -0.00355 2.13075 A10 2.15565 -0.00024 -0.00080 -0.00338 -0.00419 2.15147 A11 2.15408 -0.00003 -0.00020 -0.00616 -0.00637 2.14771 A12 1.97345 0.00028 0.00100 0.00956 0.01056 1.98400 D1 3.12069 0.00018 0.00235 -0.06126 -0.05891 3.06178 D2 0.00527 -0.00013 0.00245 -0.07029 -0.06784 -0.06257 D3 -0.01426 -0.00002 -0.00027 -0.03515 -0.03541 -0.04967 D4 -3.12967 -0.00033 -0.00016 -0.04418 -0.04434 3.10917 D5 1.08421 -0.00051 0.01488 -0.25607 -0.24112 0.84310 D6 -2.08528 -0.00012 0.01770 -0.23096 -0.21333 -2.29861 D7 -2.08173 -0.00022 0.01479 -0.24764 -0.23278 -2.31451 D8 1.03196 0.00017 0.01760 -0.22253 -0.20500 0.82697 D9 -3.13562 -0.00033 -0.00707 -0.05700 -0.06401 3.08356 D10 0.00900 -0.00043 -0.00723 -0.06361 -0.07078 -0.06178 D11 0.03613 -0.00076 -0.01013 -0.08384 -0.09404 -0.05791 D12 -3.10244 -0.00087 -0.01030 -0.09045 -0.10081 3.07994 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.452534 0.001800 NO RMS Displacement 0.142779 0.001200 NO Predicted change in Energy=-2.126657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087325 1.641995 -0.304253 2 6 0 -1.832345 0.667156 0.225192 3 6 0 -1.582292 -0.769133 0.029227 4 6 0 -0.398299 -1.375517 0.171265 5 1 0 -1.320257 2.688997 -0.212857 6 1 0 -0.199329 1.440123 -0.893293 7 1 0 -2.699371 0.879871 0.835723 8 1 0 -2.481318 -1.314744 -0.252275 9 1 0 -0.263053 -2.441238 0.069591 10 1 0 0.513545 -0.842114 0.395556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336292 0.000000 3 C 2.483896 1.471005 0.000000 4 C 3.131494 2.496379 1.337803 0.000000 5 H 1.076487 2.131188 3.476483 4.185431 0.000000 6 H 1.084554 2.124906 2.764858 3.016737 1.810845 7 H 2.116382 1.081541 2.148840 3.289865 2.504878 8 H 3.269285 2.139409 1.088661 2.126511 4.168880 9 H 4.182341 3.485543 2.130248 1.079069 5.245643 10 H 3.036991 2.794659 2.128862 1.079947 4.025139 6 7 8 9 10 6 H 0.000000 7 H 3.090888 0.000000 8 H 3.634235 2.459191 0.000000 9 H 3.999521 4.189555 2.508643 0.000000 10 H 2.716234 3.671759 3.100366 1.807361 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 -1.558606 -0.473626 0.100038 2 6 0 -0.721360 0.533059 -0.166946 3 6 0 0.712326 0.530732 0.162289 4 6 0 1.566268 -0.464245 -0.103267 5 1 0 -2.618988 -0.433160 -0.080997 6 1 0 -1.225521 -1.403139 0.548725 7 1 0 -1.058654 1.444473 -0.641591 8 1 0 1.027764 1.446065 0.660131 9 1 0 2.623233 -0.409123 0.106918 10 1 0 1.260396 -1.400637 -0.545869 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0123684 5.4662888 4.5665764 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 70.5326788510 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000360 -0.003744 -0.001634 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470028551911E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000618517 -0.006116648 -0.001050076 2 6 0.007952313 0.002688945 -0.003880986 3 6 0.006498642 -0.001718997 0.000415876 4 6 -0.006379857 0.004832680 -0.001440880 5 1 0.000668360 0.001129197 0.001655314 6 1 -0.001284700 0.001320995 0.000060291 7 1 -0.005488643 0.001896155 0.002708496 8 1 -0.001719449 -0.003789965 0.000737521 9 1 0.000134607 0.000011252 -0.001021645 10 1 0.000237244 -0.000253614 0.001816088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952313 RMS 0.003199931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007466536 RMS 0.002261804 Search for a local minimum. Step number 29 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 22 21 24 23 26 25 27 29 28 DE= 3.72D-04 DEPred=-2.13D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 4.93D-01 DXMaxT set to 2.20D-01 ITU= -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 1 ITU= 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72746. Iteration 1 RMS(Cart)= 0.10364858 RMS(Int)= 0.00535411 Iteration 2 RMS(Cart)= 0.00641316 RMS(Int)= 0.00001402 Iteration 3 RMS(Cart)= 0.00001593 RMS(Int)= 0.00001029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52523 -0.00363 -0.00536 0.00000 -0.00536 2.51986 R2 2.03426 0.00109 0.00525 0.00000 0.00525 2.03952 R3 2.04951 -0.00133 -0.00489 0.00000 -0.00489 2.04462 R4 2.77980 0.00062 0.00324 0.00000 0.00324 2.78304 R5 2.04382 0.00630 0.01593 0.00000 0.01593 2.05974 R6 2.52808 -0.00747 -0.00920 0.00000 -0.00920 2.51888 R7 2.05727 0.00313 0.00682 0.00000 0.00682 2.06409 R8 2.03915 0.00010 0.00066 0.00000 0.00066 2.03980 R9 2.04080 0.00045 0.00241 0.00000 0.00241 2.04322 A1 2.15946 -0.00086 -0.00491 0.00000 -0.00490 2.15456 A2 2.13635 0.00158 0.01207 0.00000 0.01209 2.14844 A3 1.98702 -0.00070 -0.00692 0.00000 -0.00691 1.98012 A4 2.17091 -0.00125 -0.01097 0.00000 -0.01096 2.15995 A5 2.12601 -0.00006 0.00339 0.00000 0.00339 2.12940 A6 1.98615 0.00132 0.00747 0.00000 0.00747 1.99361 A7 2.18814 -0.00335 -0.02100 0.00000 -0.02097 2.16717 A8 1.96429 0.00402 0.01816 0.00000 0.01818 1.98247 A9 2.13075 -0.00068 0.00258 0.00000 0.00261 2.13336 A10 2.15147 -0.00030 0.00305 0.00000 0.00305 2.15451 A11 2.14771 0.00048 0.00463 0.00000 0.00464 2.15235 A12 1.98400 -0.00018 -0.00768 0.00000 -0.00768 1.97633 D1 3.06178 0.00166 0.04286 0.00000 0.04285 3.10463 D2 -0.06257 0.00141 0.04935 0.00000 0.04935 -0.01322 D3 -0.04967 0.00067 0.02576 0.00000 0.02576 -0.02391 D4 3.10917 0.00041 0.03226 0.00000 0.03226 3.14143 D5 0.84310 -0.00002 0.17540 0.00000 0.17539 1.01849 D6 -2.29861 -0.00027 0.15519 0.00000 0.15520 -2.14341 D7 -2.31451 0.00021 0.16934 0.00000 0.16933 -2.14518 D8 0.82697 -0.00004 0.14913 0.00000 0.14914 0.97611 D9 3.08356 0.00073 0.04656 0.00000 0.04655 3.13011 D10 -0.06178 0.00137 0.05149 0.00000 0.05147 -0.01030 D11 -0.05791 0.00101 0.06841 0.00000 0.06842 0.01051 D12 3.07994 0.00165 0.07333 0.00000 0.07335 -3.12990 Item Value Threshold Converged? Maximum Force 0.007467 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.332066 0.001800 NO RMS Displacement 0.103867 0.001200 NO Predicted change in Energy=-6.987781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108122 1.642044 -0.343428 2 6 0 -1.804913 0.667455 0.242027 3 6 0 -1.571859 -0.765938 -0.002871 4 6 0 -0.408732 -1.381980 0.207713 5 1 0 -1.304816 2.691424 -0.185533 6 1 0 -0.296154 1.455223 -1.033690 7 1 0 -2.619845 0.876057 0.935138 8 1 0 -2.456360 -1.297695 -0.360559 9 1 0 -0.253728 -2.435958 0.033802 10 1 0 0.474486 -0.875235 0.571278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333453 0.000000 3 C 2.475764 1.472721 0.000000 4 C 3.152400 2.480057 1.332935 0.000000 5 H 1.079267 2.128228 3.472468 4.189299 0.000000 6 H 1.081969 2.127060 2.761081 3.098948 1.806920 7 H 2.122916 1.089969 2.162010 3.242977 2.506145 8 H 3.234209 2.156226 1.092268 2.126691 4.155690 9 H 4.183587 3.475731 2.127858 1.079417 5.238601 10 H 3.110953 2.771996 2.128173 1.081224 4.057060 6 7 8 9 10 6 H 0.000000 7 H 3.100202 0.000000 8 H 3.563447 2.535894 0.000000 9 H 4.035175 4.168976 2.510527 0.000000 10 H 2.932720 3.574116 3.104295 1.804171 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 -1.569991 -0.454638 0.120103 2 6 0 -0.710802 0.513889 -0.199031 3 6 0 0.707545 0.512966 0.197450 4 6 0 1.573193 -0.449396 -0.120717 5 1 0 -2.616005 -0.433012 -0.144858 6 1 0 -1.286126 -1.334850 0.681621 7 1 0 -1.016185 1.393390 -0.765822 8 1 0 1.001983 1.395527 0.769674 9 1 0 2.613271 -0.433129 0.167579 10 1 0 1.303392 -1.324854 -0.695021 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3988686 5.3739045 4.6091882 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 70.5151132530 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000113 -0.001251 -0.000441 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000249 0.002511 0.001194 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465727605264E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436116 -0.001523991 0.000016644 2 6 0.002077373 0.000601093 -0.001784319 3 6 0.000667357 0.000233963 0.001265065 4 6 -0.000771651 0.001012903 -0.000582966 5 1 0.000255705 0.000191087 0.000436272 6 1 -0.000179363 0.000368246 0.000130681 7 1 -0.001333663 0.000535276 0.001002103 8 1 -0.000092860 -0.001193123 -0.000509741 9 1 -0.000210305 -0.000290586 0.000085355 10 1 0.000023521 0.000065133 -0.000059094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077373 RMS 0.000812775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736814 RMS 0.000573993 Search for a local minimum. Step number 30 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 22 21 24 23 26 25 27 29 28 30 ITU= 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 1 ITU= 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01900 0.02001 0.02457 0.02726 Eigenvalues --- 0.04398 0.05154 0.08105 0.10720 0.14228 Eigenvalues --- 0.15104 0.15661 0.15723 0.18508 0.18836 Eigenvalues --- 0.21634 0.28842 0.32506 0.35724 0.41667 Eigenvalues --- 0.46741 0.53595 0.78707 1.04335 RFO step: Lambda=-7.94729093D-05 EMin= 1.09609572D-03 Quartic linear search produced a step of 0.00344. Iteration 1 RMS(Cart)= 0.03971753 RMS(Int)= 0.00062856 Iteration 2 RMS(Cart)= 0.00088376 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 -0.00115 0.00001 -0.00128 -0.00128 2.51858 R2 2.03952 0.00020 -0.00001 0.00015 0.00014 2.03966 R3 2.04462 -0.00028 0.00001 -0.00003 -0.00002 2.04461 R4 2.78304 0.00007 0.00000 0.00055 0.00055 2.78359 R5 2.05974 0.00174 -0.00002 0.00303 0.00301 2.06276 R6 2.51888 -0.00129 0.00001 0.00135 0.00136 2.52024 R7 2.06409 0.00082 -0.00001 -0.00329 -0.00330 2.06079 R8 2.03980 0.00024 0.00000 0.00137 0.00137 2.04117 R9 2.04322 0.00003 0.00000 -0.00095 -0.00095 2.04226 A1 2.15456 -0.00027 0.00001 -0.00082 -0.00083 2.15373 A2 2.14844 0.00047 -0.00002 0.00277 0.00274 2.15118 A3 1.98012 -0.00020 0.00001 -0.00183 -0.00184 1.97828 A4 2.15995 0.00007 0.00001 0.00387 0.00389 2.16384 A5 2.12940 -0.00024 0.00000 -0.00327 -0.00328 2.12613 A6 1.99361 0.00018 -0.00001 -0.00058 -0.00059 1.99302 A7 2.16717 -0.00067 0.00003 -0.00031 -0.00028 2.16688 A8 1.98247 0.00135 -0.00002 0.00766 0.00764 1.99011 A9 2.13336 -0.00067 0.00000 -0.00725 -0.00726 2.12610 A10 2.15451 -0.00024 0.00000 -0.00118 -0.00118 2.15333 A11 2.15235 0.00008 -0.00001 0.00085 0.00084 2.15319 A12 1.97633 0.00017 0.00001 0.00032 0.00033 1.97665 D1 3.10463 0.00057 -0.00006 0.01137 0.01131 3.11594 D2 -0.01322 0.00028 -0.00006 0.01022 0.01016 -0.00306 D3 -0.02391 0.00016 -0.00003 -0.00013 -0.00017 -0.02408 D4 3.14143 -0.00013 -0.00004 -0.00128 -0.00132 3.14011 D5 1.01849 -0.00039 -0.00023 -0.07468 -0.07492 0.94357 D6 -2.14341 -0.00018 -0.00020 -0.06866 -0.06885 -2.21226 D7 -2.14518 -0.00012 -0.00022 -0.07365 -0.07389 -2.21907 D8 0.97611 0.00009 -0.00019 -0.06764 -0.06782 0.90829 D9 3.13011 -0.00004 -0.00006 -0.00329 -0.00336 3.12675 D10 -0.01030 0.00006 -0.00007 0.00276 0.00268 -0.00762 D11 0.01051 -0.00029 -0.00009 -0.00998 -0.01005 0.00046 D12 -3.12990 -0.00019 -0.00009 -0.00393 -0.00401 -3.13391 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.107234 0.001800 NO RMS Displacement 0.039638 0.001200 NO Predicted change in Energy=-4.057365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098319 1.636354 -0.332663 2 6 0 -1.817587 0.667041 0.232477 3 6 0 -1.581966 -0.769790 0.009411 4 6 0 -0.406435 -1.372839 0.191321 5 1 0 -1.293667 2.686919 -0.180581 6 1 0 -0.260900 1.446853 -0.991035 7 1 0 -2.657554 0.885082 0.894613 8 1 0 -2.467137 -1.320399 -0.310810 9 1 0 -0.250898 -2.430469 0.036612 10 1 0 0.484420 -0.853353 0.514532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332778 0.000000 3 C 2.477995 1.473010 0.000000 4 C 3.131853 2.480757 1.333654 0.000000 5 H 1.079341 2.127208 3.473910 4.172185 0.000000 6 H 1.081959 2.127995 2.767601 3.061014 1.805880 7 H 2.121751 1.091564 2.163117 3.265021 2.502568 8 H 3.258301 2.160323 1.090523 2.121646 4.177630 9 H 4.170556 3.476700 2.128459 1.080142 5.227064 10 H 3.069437 2.773155 2.128869 1.080718 4.022225 6 7 8 9 10 6 H 0.000000 7 H 3.100839 0.000000 8 H 3.603869 2.520605 0.000000 9 H 4.011208 4.185814 2.502933 0.000000 10 H 2.848365 3.610902 3.100163 1.804548 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 -1.560726 -0.461533 0.116202 2 6 0 -0.714384 0.523108 -0.184601 3 6 0 0.711993 0.523723 0.183106 4 6 0 1.562556 -0.459186 -0.115332 5 1 0 -2.609531 -0.441907 -0.137960 6 1 0 -1.263498 -1.359678 0.641202 7 1 0 -1.039561 1.419060 -0.716618 8 1 0 1.031785 1.417621 0.719688 9 1 0 2.609642 -0.439661 0.149123 10 1 0 1.274527 -1.352113 -0.651685 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1117298 5.4384104 4.6078189 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 70.5386815203 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000202 -0.001674 0.000325 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465138102933E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000737387 -0.000724738 0.000153373 2 6 0.000722667 -0.000778506 -0.000991218 3 6 0.002073148 0.000734651 0.000877228 4 6 -0.001150527 0.000814624 -0.000200055 5 1 -0.000019418 0.000260630 0.000145344 6 1 -0.000368946 0.000193949 -0.000054943 7 1 -0.000834447 0.000319987 0.000559202 8 1 -0.001171671 -0.001065306 -0.000454223 9 1 -0.000173187 0.000093142 -0.000036698 10 1 0.000184994 0.000151567 0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073148 RMS 0.000707735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622294 RMS 0.000501623 Search for a local minimum. Step number 31 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 23 26 25 27 29 28 30 31 DE= -5.90D-05 DEPred=-4.06D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.7036D-01 4.3431D-01 Trust test= 1.45D+00 RLast= 1.45D-01 DXMaxT set to 3.70D-01 ITU= 1 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 -1 ITU= 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00049 0.01770 0.01931 0.02428 0.02592 Eigenvalues --- 0.04968 0.05112 0.08704 0.10581 0.14128 Eigenvalues --- 0.15195 0.15680 0.15859 0.18512 0.20006 Eigenvalues --- 0.23012 0.29342 0.31862 0.36178 0.41696 Eigenvalues --- 0.46996 0.54392 0.79855 1.06133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.63631480D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90422 -0.90422 Iteration 1 RMS(Cart)= 0.10784904 RMS(Int)= 0.00980515 Iteration 2 RMS(Cart)= 0.01452836 RMS(Int)= 0.00009864 Iteration 3 RMS(Cart)= 0.00015657 RMS(Int)= 0.00001946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51858 -0.00011 -0.00115 0.00238 0.00123 2.51981 R2 2.03966 0.00028 0.00013 -0.00122 -0.00110 2.03856 R3 2.04461 -0.00029 -0.00002 0.00144 0.00143 2.04603 R4 2.78359 -0.00078 0.00050 -0.00771 -0.00722 2.77637 R5 2.06276 0.00105 0.00272 -0.00195 0.00077 2.06353 R6 2.52024 -0.00151 0.00123 0.00003 0.00126 2.52150 R7 2.06079 0.00162 -0.00298 0.00907 0.00608 2.06687 R8 2.04117 -0.00011 0.00124 -0.00047 0.00077 2.04194 R9 2.04226 0.00023 -0.00086 -0.00180 -0.00266 2.03960 A1 2.15373 -0.00016 -0.00075 0.00087 0.00010 2.15383 A2 2.15118 0.00023 0.00248 -0.00134 0.00112 2.15230 A3 1.97828 -0.00007 -0.00167 0.00045 -0.00123 1.97704 A4 2.16384 -0.00027 0.00352 0.00305 0.00656 2.17040 A5 2.12613 0.00002 -0.00296 -0.00516 -0.00813 2.11800 A6 1.99302 0.00025 -0.00053 0.00221 0.00167 1.99469 A7 2.16688 -0.00069 -0.00026 0.00250 0.00223 2.16911 A8 1.99011 0.00064 0.00690 -0.00111 0.00578 1.99588 A9 2.12610 0.00005 -0.00656 -0.00134 -0.00792 2.11818 A10 2.15333 -0.00020 -0.00107 0.00144 0.00034 2.15367 A11 2.15319 0.00007 0.00076 0.00287 0.00361 2.15679 A12 1.97665 0.00014 0.00029 -0.00435 -0.00408 1.97257 D1 3.11594 0.00020 0.01023 0.00011 0.01032 3.12627 D2 -0.00306 -0.00002 0.00919 -0.00543 0.00376 0.00070 D3 -0.02408 0.00034 -0.00015 0.01329 0.01313 -0.01095 D4 3.14011 0.00012 -0.00119 0.00775 0.00657 -3.13651 D5 0.94357 -0.00025 -0.06774 -0.16389 -0.23168 0.71189 D6 -2.21226 -0.00020 -0.06226 -0.15925 -0.22148 -2.43374 D7 -2.21907 -0.00005 -0.06681 -0.15882 -0.22565 -2.44472 D8 0.90829 0.00001 -0.06132 -0.15418 -0.21546 0.69283 D9 3.12675 0.00004 -0.00304 -0.00203 -0.00509 3.12166 D10 -0.00762 -0.00003 0.00243 0.00520 0.00760 -0.00002 D11 0.00046 -0.00002 -0.00909 -0.00703 -0.01609 -0.01563 D12 -3.13391 -0.00009 -0.00363 0.00020 -0.00339 -3.13731 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.327271 0.001800 NO RMS Displacement 0.120409 0.001200 NO Predicted change in Energy=-6.633437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066577 1.619737 -0.290845 2 6 0 -1.852104 0.662746 0.204276 3 6 0 -1.604116 -0.776902 0.047936 4 6 0 -0.401222 -1.346794 0.141091 5 1 0 -1.270742 2.673020 -0.178449 6 1 0 -0.161668 1.416561 -0.849530 7 1 0 -2.760875 0.904280 0.759435 8 1 0 -2.500988 -1.369936 -0.152576 9 1 0 -0.237542 -2.410190 0.041191 10 1 0 0.505791 -0.797125 0.341348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333428 0.000000 3 C 2.479435 1.469192 0.000000 4 C 3.070760 2.479374 1.334320 0.000000 5 H 1.078760 2.127361 3.473378 4.125175 0.000000 6 H 1.082714 2.129863 2.774416 2.945309 1.805293 7 H 2.117927 1.091973 2.161179 3.319283 2.495709 8 H 3.318855 2.163374 1.093742 2.120328 4.226070 9 H 4.127693 3.475102 2.129601 1.080547 5.191798 10 H 2.951818 2.776630 2.130307 1.079310 3.932959 6 7 8 9 10 6 H 0.000000 7 H 3.099528 0.000000 8 H 3.704420 2.464014 0.000000 9 H 3.929779 4.227149 2.498572 0.000000 10 H 2.600788 3.706842 3.100450 1.801281 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 -1.532635 -0.483065 0.095458 2 6 0 -0.721629 0.548744 -0.140481 3 6 0 0.720820 0.550221 0.138561 4 6 0 1.532295 -0.483212 -0.093674 5 1 0 -2.592819 -0.462637 -0.102822 6 1 0 -1.192791 -1.424151 0.509141 7 1 0 -1.099959 1.485663 -0.554552 8 1 0 1.097872 1.486701 0.559404 9 1 0 2.594992 -0.460340 0.100576 10 1 0 1.199602 -1.421361 -0.510930 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3712897 5.6416869 4.6141224 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 70.6378002102 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000418 -0.003834 0.000349 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464777409990E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.001333174 -0.000640268 -0.000507539 2 6 0.000030121 0.000449808 -0.000114326 3 6 0.001260294 -0.001195825 -0.000939261 4 6 -0.001172027 -0.000461652 0.000794262 5 1 -0.000178423 0.000532977 0.000130028 6 1 -0.000637040 0.000267985 0.000134390 7 1 -0.000897866 0.000356093 0.000531493 8 1 -0.000051850 -0.000173743 0.000330327 9 1 -0.000347049 0.000205954 -0.000464011 10 1 0.000660666 0.000658670 0.000104637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333174 RMS 0.000638351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001096205 RMS 0.000426931 Search for a local minimum. Step number 32 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 29 30 31 32 DE= -3.61D-05 DEPred=-6.63D-05 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 6.2288D-01 1.3454D+00 Trust test= 5.44D-01 RLast= 4.48D-01 DXMaxT set to 6.23D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 0 ITU= -1 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00077 0.01837 0.01949 0.02189 0.02693 Eigenvalues --- 0.04940 0.05337 0.08539 0.10146 0.14095 Eigenvalues --- 0.15353 0.15689 0.15890 0.18454 0.20011 Eigenvalues --- 0.23292 0.28514 0.29666 0.34969 0.41623 Eigenvalues --- 0.46792 0.54364 0.80743 1.02530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.25122691D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60072 0.60255 -0.20327 Iteration 1 RMS(Cart)= 0.04042507 RMS(Int)= 0.00069408 Iteration 2 RMS(Cart)= 0.00093475 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00051 -0.00075 -0.00012 -0.00087 2.51895 R2 2.03856 0.00057 0.00047 0.00146 0.00192 2.04048 R3 2.04603 -0.00065 -0.00057 -0.00115 -0.00172 2.04431 R4 2.77637 0.00102 0.00299 -0.00017 0.00282 2.77919 R5 2.06353 0.00110 0.00030 0.00442 0.00472 2.06825 R6 2.52150 -0.00092 -0.00023 -0.00155 -0.00177 2.51973 R7 2.06687 0.00008 -0.00310 0.00217 -0.00093 2.06594 R8 2.04194 -0.00021 -0.00003 -0.00039 -0.00042 2.04152 R9 2.03960 0.00091 0.00087 0.00110 0.00197 2.04157 A1 2.15383 -0.00024 -0.00021 -0.00152 -0.00173 2.15210 A2 2.15230 0.00027 0.00011 0.00229 0.00240 2.15470 A3 1.97704 -0.00003 0.00012 -0.00079 -0.00067 1.97637 A4 2.17040 -0.00024 -0.00183 -0.00057 -0.00240 2.16800 A5 2.11800 0.00000 0.00258 -0.00087 0.00171 2.11971 A6 1.99469 0.00024 -0.00079 0.00151 0.00073 1.99542 A7 2.16911 0.00001 -0.00095 -0.00148 -0.00244 2.16667 A8 1.99588 0.00010 -0.00075 0.00299 0.00223 1.99811 A9 2.11818 -0.00011 0.00169 -0.00153 0.00015 2.11833 A10 2.15367 -0.00037 -0.00038 -0.00213 -0.00251 2.15116 A11 2.15679 -0.00004 -0.00127 0.00027 -0.00101 2.15579 A12 1.97257 0.00041 0.00170 0.00194 0.00363 1.97620 D1 3.12627 0.00004 -0.00182 0.00650 0.00468 3.13095 D2 0.00070 0.00000 0.00056 0.00027 0.00083 0.00153 D3 -0.01095 0.00021 -0.00528 0.01098 0.00571 -0.00524 D4 -3.13651 0.00017 -0.00289 0.00475 0.00185 -3.13466 D5 0.71189 0.00015 0.07728 -0.00179 0.07549 0.78738 D6 -2.43374 -0.00006 0.07444 -0.00703 0.06741 -2.36633 D7 -2.44472 0.00019 0.07508 0.00404 0.07912 -2.36561 D8 0.69283 -0.00003 0.07224 -0.00121 0.07103 0.76386 D9 3.12166 0.00025 0.00135 0.00483 0.00618 3.12784 D10 -0.00002 -0.00017 -0.00249 -0.00089 -0.00338 -0.00340 D11 -0.01563 0.00048 0.00438 0.01042 0.01479 -0.00083 D12 -3.13731 0.00005 0.00054 0.00470 0.00524 -3.13207 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.114408 0.001800 NO RMS Displacement 0.040486 0.001200 NO Predicted change in Energy=-2.592777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074843 1.623393 -0.305429 2 6 0 -1.842081 0.663693 0.211415 3 6 0 -1.598261 -0.775691 0.033551 4 6 0 -0.403134 -1.353403 0.159349 5 1 0 -1.273107 2.676563 -0.173347 6 1 0 -0.194677 1.426395 -0.902754 7 1 0 -2.729799 0.900530 0.806170 8 1 0 -2.490811 -1.360395 -0.204504 9 1 0 -0.242456 -2.414744 0.037534 10 1 0 0.499125 -0.810944 0.401890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332969 0.000000 3 C 2.478806 1.470683 0.000000 4 C 3.086831 2.478296 1.333381 0.000000 5 H 1.079778 2.126833 3.473700 4.136201 0.000000 6 H 1.081803 2.130030 2.774149 2.983084 1.804983 7 H 2.120628 1.094472 2.164956 3.303325 2.497138 8 H 3.304262 2.165819 1.093249 2.119159 4.216729 9 H 4.137275 3.473587 2.127138 1.080325 5.198857 10 H 2.983903 2.773460 2.129776 1.080351 3.954037 6 7 8 9 10 6 H 0.000000 7 H 3.102224 0.000000 8 H 3.677769 2.488043 0.000000 9 H 3.954842 4.215295 2.495062 0.000000 10 H 2.681258 3.676756 3.099892 1.804126 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 -1.540277 -0.476211 0.103250 2 6 0 -0.718997 0.541779 -0.153656 3 6 0 0.719133 0.542102 0.154064 4 6 0 1.539653 -0.476991 -0.103037 5 1 0 -2.596463 -0.456937 -0.120400 6 1 0 -1.217660 -1.401982 0.560595 7 1 0 -1.082224 1.466876 -0.612055 8 1 0 1.084508 1.465679 0.610903 9 1 0 2.596925 -0.456555 0.118006 10 1 0 1.217843 -1.401154 -0.560773 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5620136 5.5836490 4.6162738 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 70.6066331757 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000066 0.000970 0.000300 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464547405235E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.000714451 0.000075334 -0.000299950 2 6 -0.000605078 -0.000205303 0.000534857 3 6 0.000305626 -0.000024934 -0.000201873 4 6 -0.000109829 -0.000299087 0.000136786 5 1 -0.000098947 0.000149029 -0.000015694 6 1 -0.000277535 0.000023174 0.000101715 7 1 0.000171798 -0.000077534 -0.000218835 8 1 -0.000360986 0.000034397 -0.000005424 9 1 -0.000037495 0.000064405 -0.000060729 10 1 0.000297996 0.000260518 0.000029145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714451 RMS 0.000261871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455698 RMS 0.000160387 Search for a local minimum. Step number 33 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 26 29 28 30 31 32 33 DE= -2.30D-05 DEPred=-2.59D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.0475D+00 4.4496D-01 Trust test= 8.87D-01 RLast= 1.48D-01 DXMaxT set to 6.23D-01 ITU= 1 1 1 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 1 ITU= 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00083 0.01800 0.01948 0.02373 0.02678 Eigenvalues --- 0.05030 0.05157 0.08965 0.10660 0.14270 Eigenvalues --- 0.15143 0.15673 0.15858 0.18484 0.20355 Eigenvalues --- 0.24861 0.27451 0.29637 0.34101 0.42208 Eigenvalues --- 0.46470 0.53611 0.80976 1.03858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.50654506D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98449 0.06040 -0.23872 0.19384 Iteration 1 RMS(Cart)= 0.00298068 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51895 0.00046 0.00032 0.00044 0.00076 2.51971 R2 2.04048 0.00016 -0.00011 0.00066 0.00055 2.04104 R3 2.04431 -0.00029 0.00009 -0.00056 -0.00047 2.04384 R4 2.77919 -0.00001 -0.00047 0.00098 0.00050 2.77969 R5 2.06825 -0.00028 -0.00062 -0.00055 -0.00118 2.06707 R6 2.51973 0.00013 -0.00018 0.00007 -0.00010 2.51962 R7 2.06594 0.00028 0.00093 -0.00012 0.00081 2.06675 R8 2.04152 -0.00006 -0.00022 0.00002 -0.00021 2.04131 R9 2.04157 0.00039 0.00004 0.00092 0.00096 2.04252 A1 2.15210 -0.00003 0.00019 -0.00066 -0.00047 2.15163 A2 2.15470 -0.00001 -0.00052 0.00044 -0.00007 2.15463 A3 1.97637 0.00005 0.00031 0.00023 0.00054 1.97691 A4 2.16800 -0.00017 -0.00042 -0.00059 -0.00101 2.16699 A5 2.11971 0.00010 0.00024 0.00009 0.00033 2.12004 A6 1.99542 0.00007 0.00018 0.00047 0.00065 1.99607 A7 2.16667 -0.00006 0.00019 -0.00021 -0.00002 2.16666 A8 1.99811 -0.00021 -0.00126 -0.00027 -0.00152 1.99659 A9 2.11833 0.00026 0.00105 0.00047 0.00152 2.11985 A10 2.15116 -0.00001 0.00028 -0.00039 -0.00011 2.15105 A11 2.15579 -0.00006 0.00001 -0.00056 -0.00054 2.15524 A12 1.97620 0.00007 -0.00030 0.00096 0.00066 1.97686 D1 3.13095 -0.00009 -0.00180 -0.00021 -0.00202 3.12893 D2 0.00153 -0.00002 -0.00181 0.00321 0.00140 0.00293 D3 -0.00524 0.00003 0.00053 -0.00169 -0.00116 -0.00639 D4 -3.13466 0.00009 0.00052 0.00174 0.00226 -3.13240 D5 0.78738 0.00003 0.00295 -0.00613 -0.00317 0.78421 D6 -2.36633 0.00000 0.00236 -0.00692 -0.00457 -2.37090 D7 -2.36561 -0.00003 0.00297 -0.00934 -0.00637 -2.37198 D8 0.76386 -0.00006 0.00237 -0.01014 -0.00777 0.75609 D9 3.12784 0.00004 0.00033 0.00091 0.00124 3.12908 D10 -0.00340 -0.00007 -0.00013 -0.00063 -0.00075 -0.00415 D11 -0.00083 0.00007 0.00100 0.00176 0.00275 0.00192 D12 -3.13207 -0.00003 0.00054 0.00022 0.00076 -3.13131 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.007504 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-1.696942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073791 1.622727 -0.304324 2 6 0 -1.842694 0.663552 0.212059 3 6 0 -1.598388 -0.776052 0.034453 4 6 0 -0.402802 -1.353051 0.158567 5 1 0 -1.272977 2.676276 -0.174285 6 1 0 -0.192525 1.424757 -0.899251 7 1 0 -2.732436 0.900834 0.802449 8 1 0 -2.492524 -1.360376 -0.200533 9 1 0 -0.241707 -2.414119 0.035899 10 1 0 0.499801 -0.809150 0.398843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333371 0.000000 3 C 2.478732 1.470949 0.000000 4 C 3.085409 2.478475 1.333326 0.000000 5 H 1.080070 2.127180 3.473908 4.135634 0.000000 6 H 1.081554 2.130140 2.773412 2.979834 1.805340 7 H 2.120656 1.093849 2.165140 3.304811 2.497244 8 H 3.304917 2.165363 1.093678 2.120364 4.216936 9 H 4.135727 3.473651 2.126933 1.080215 5.198059 10 H 2.980715 2.773270 2.129853 1.080857 3.952140 6 7 8 9 10 6 H 0.000000 7 H 3.101843 0.000000 8 H 3.679017 2.485277 0.000000 9 H 3.951441 4.216662 2.496487 0.000000 10 H 2.674827 3.678900 3.101147 1.804851 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 -1.539395 -0.477085 0.102918 2 6 0 -0.719244 0.542464 -0.153501 3 6 0 0.719344 0.542557 0.153345 4 6 0 1.539153 -0.477293 -0.102735 5 1 0 -2.596405 -0.457494 -0.118207 6 1 0 -1.215098 -1.403292 0.557596 7 1 0 -1.083995 1.468604 -0.607073 8 1 0 1.084340 1.468166 0.607391 9 1 0 2.596255 -0.457365 0.118626 10 1 0 1.215757 -1.402473 -0.558488 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5363525 5.5883703 4.6165057 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 70.6067071290 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000086 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464526143035E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000274992 -0.000077063 -0.000028601 2 6 -0.000128897 -0.000074265 -0.000056673 3 6 -0.000021058 0.000158048 0.000017784 4 6 0.000015501 -0.000163551 0.000017556 5 1 -0.000032091 0.000000835 -0.000016665 6 1 -0.000182302 0.000030428 0.000080771 7 1 0.000036522 -0.000023140 0.000002125 8 1 -0.000066974 0.000031361 -0.000018080 9 1 -0.000000750 0.000024774 0.000000816 10 1 0.000105056 0.000092574 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274992 RMS 0.000087681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198541 RMS 0.000060500 Search for a local minimum. Step number 34 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 26 29 28 30 31 32 33 34 DE= -2.13D-06 DEPred=-1.70D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.0475D+00 3.8705D-02 Trust test= 1.25D+00 RLast= 1.29D-02 DXMaxT set to 6.23D-01 ITU= 1 1 1 1 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 0 ITU= 1 0 -1 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00082 0.01942 0.02102 0.02389 0.02783 Eigenvalues --- 0.04624 0.05104 0.09010 0.10649 0.13352 Eigenvalues --- 0.14272 0.15714 0.15853 0.18393 0.19676 Eigenvalues --- 0.25027 0.27145 0.29685 0.33730 0.42762 Eigenvalues --- 0.44440 0.50008 0.83851 1.02501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.25015202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06828 -0.04158 0.01874 -0.11204 0.06660 Iteration 1 RMS(Cart)= 0.00257493 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51971 -0.00001 0.00017 -0.00006 0.00011 2.51982 R2 2.04104 0.00000 0.00003 0.00006 0.00009 2.04113 R3 2.04384 -0.00020 -0.00001 -0.00041 -0.00042 2.04342 R4 2.77969 -0.00014 -0.00025 -0.00001 -0.00026 2.77943 R5 2.06707 -0.00003 -0.00012 0.00004 -0.00008 2.06700 R6 2.51962 0.00013 -0.00009 0.00020 0.00012 2.51974 R7 2.06675 0.00004 0.00053 -0.00030 0.00022 2.06698 R8 2.04131 -0.00002 -0.00008 -0.00002 -0.00010 2.04121 R9 2.04252 0.00013 0.00006 0.00033 0.00039 2.04291 A1 2.15163 -0.00002 -0.00002 -0.00020 -0.00021 2.15142 A2 2.15463 0.00000 -0.00007 0.00015 0.00008 2.15471 A3 1.97691 0.00002 0.00009 0.00004 0.00012 1.97703 A4 2.16699 -0.00006 -0.00009 -0.00012 -0.00022 2.16677 A5 2.12004 0.00005 -0.00008 0.00014 0.00006 2.12009 A6 1.99607 0.00002 0.00018 0.00000 0.00017 1.99624 A7 2.16666 -0.00001 0.00005 0.00006 0.00011 2.16677 A8 1.99659 -0.00006 -0.00029 -0.00017 -0.00046 1.99613 A9 2.11985 0.00007 0.00023 0.00011 0.00034 2.12020 A10 2.15105 0.00002 0.00002 0.00005 0.00007 2.15112 A11 2.15524 -0.00003 0.00004 -0.00031 -0.00026 2.15498 A12 1.97686 0.00001 -0.00006 0.00026 0.00020 1.97706 D1 3.12893 -0.00001 -0.00030 -0.00001 -0.00030 3.12863 D2 0.00293 -0.00004 -0.00039 -0.00103 -0.00142 0.00151 D3 -0.00639 0.00004 0.00068 0.00071 0.00139 -0.00500 D4 -3.13240 0.00002 0.00059 -0.00031 0.00028 -3.13212 D5 0.78421 -0.00002 -0.00374 -0.00132 -0.00506 0.77915 D6 -2.37090 -0.00002 -0.00399 -0.00125 -0.00524 -2.37614 D7 -2.37198 0.00000 -0.00365 -0.00036 -0.00401 -2.37599 D8 0.75609 0.00001 -0.00391 -0.00029 -0.00420 0.75190 D9 3.12908 0.00000 0.00024 -0.00027 -0.00002 3.12906 D10 -0.00415 -0.00002 0.00003 -0.00077 -0.00075 -0.00489 D11 0.00192 0.00000 0.00052 -0.00034 0.00018 0.00210 D12 -3.13131 -0.00003 0.00030 -0.00085 -0.00054 -3.13185 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007224 0.001800 NO RMS Displacement 0.002575 0.001200 NO Predicted change in Energy=-3.249704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072817 1.622137 -0.303156 2 6 0 -1.843574 0.663367 0.211357 3 6 0 -1.598820 -0.776184 0.035096 4 6 0 -0.402694 -1.352529 0.157689 5 1 0 -1.272508 2.675796 -0.174377 6 1 0 -0.190625 1.423786 -0.896175 7 1 0 -2.734491 0.901097 0.799717 8 1 0 -2.493468 -1.360964 -0.197346 9 1 0 -0.241294 -2.413617 0.036051 10 1 0 0.500249 -0.807493 0.395020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333429 0.000000 3 C 2.478515 1.470809 0.000000 4 C 3.083842 2.478478 1.333387 0.000000 5 H 1.080119 2.127152 3.473690 4.134518 0.000000 6 H 1.081331 2.130048 2.773111 2.977167 1.805268 7 H 2.120705 1.093807 2.165101 3.305799 2.497160 8 H 3.305804 2.165021 1.093797 2.120720 4.217429 9 H 4.134465 3.473595 2.126985 1.080163 5.197095 10 H 2.977430 2.773206 2.129934 1.081063 3.949707 6 7 8 9 10 6 H 0.000000 7 H 3.101694 0.000000 8 H 3.680527 2.483777 0.000000 9 H 3.949338 4.217409 2.496966 0.000000 10 H 2.668913 3.680571 3.101543 1.805097 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 -1.538543 -0.477728 0.102300 2 6 0 -0.719414 0.543129 -0.152476 3 6 0 0.719430 0.543092 0.152494 4 6 0 1.538500 -0.477737 -0.102362 5 1 0 -2.595945 -0.457952 -0.117172 6 1 0 -1.213371 -1.404309 0.555056 7 1 0 -1.085168 1.469845 -0.603957 8 1 0 1.085132 1.469849 0.603911 9 1 0 2.595846 -0.457862 0.117586 10 1 0 1.213668 -1.404103 -0.555161 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5173991 5.5936398 4.6171668 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 70.6097282907 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000079 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522784538E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 0.000069379 -0.000028358 -0.000057052 2 6 -0.000008012 0.000017518 -0.000002350 3 6 -0.000057349 0.000040040 0.000023656 4 6 0.000014340 -0.000067370 -0.000023636 5 1 0.000001564 -0.000011682 0.000009018 6 1 -0.000076427 0.000018469 0.000051778 7 1 0.000014686 -0.000012371 -0.000011835 8 1 0.000013645 0.000008309 -0.000006080 9 1 0.000003710 0.000013158 0.000009544 10 1 0.000024463 0.000022287 0.000006958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076427 RMS 0.000032306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094135 RMS 0.000021438 Search for a local minimum. Step number 35 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 26 29 28 30 31 32 33 34 35 DE= -3.36D-07 DEPred=-3.25D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.63D-03 DXMaxT set to 6.23D-01 ITU= 0 1 1 1 1 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 1 ITU= 0 1 0 -1 1 1 1 -1 1 1 0 0 0 1 Eigenvalues --- 0.00082 0.01943 0.02118 0.02507 0.02728 Eigenvalues --- 0.04976 0.05106 0.09070 0.10719 0.12651 Eigenvalues --- 0.14270 0.15712 0.15966 0.18460 0.19619 Eigenvalues --- 0.25241 0.27553 0.29722 0.33312 0.41100 Eigenvalues --- 0.43217 0.48350 0.85195 1.00990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.33459699D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12588 -0.12689 -0.00397 0.00590 -0.00091 Iteration 1 RMS(Cart)= 0.00068954 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 -0.00002 0.00002 0.00000 0.00002 2.51983 R2 2.04113 -0.00001 0.00000 0.00001 0.00001 2.04114 R3 2.04342 -0.00009 -0.00004 -0.00019 -0.00024 2.04318 R4 2.77943 -0.00002 -0.00005 0.00003 -0.00003 2.77940 R5 2.06700 -0.00002 -0.00003 -0.00007 -0.00010 2.06690 R6 2.51974 0.00005 0.00002 0.00005 0.00008 2.51981 R7 2.06698 -0.00001 0.00004 -0.00006 -0.00002 2.06695 R8 2.04121 -0.00001 -0.00001 -0.00005 -0.00006 2.04115 R9 2.04291 0.00003 0.00004 0.00009 0.00012 2.04304 A1 2.15142 -0.00001 -0.00002 -0.00009 -0.00010 2.15131 A2 2.15471 0.00001 0.00000 0.00009 0.00009 2.15480 A3 1.97703 0.00000 0.00002 0.00000 0.00001 1.97705 A4 2.16677 0.00000 -0.00001 0.00001 0.00000 2.16677 A5 2.12009 0.00001 -0.00001 0.00004 0.00003 2.12012 A6 1.99624 -0.00001 0.00002 -0.00005 -0.00003 1.99621 A7 2.16677 0.00000 0.00003 -0.00004 -0.00001 2.16676 A8 1.99613 0.00000 -0.00006 0.00009 0.00003 1.99616 A9 2.12020 0.00000 0.00003 -0.00005 -0.00002 2.12018 A10 2.15112 0.00001 0.00002 0.00005 0.00007 2.15119 A11 2.15498 -0.00001 -0.00002 -0.00008 -0.00011 2.15487 A12 1.97706 0.00000 0.00000 0.00003 0.00004 1.97710 D1 3.12863 0.00001 -0.00005 0.00032 0.00027 3.12890 D2 0.00151 0.00001 -0.00018 0.00037 0.00019 0.00170 D3 -0.00500 0.00000 0.00016 0.00004 0.00020 -0.00480 D4 -3.13212 0.00000 0.00003 0.00009 0.00012 -3.13200 D5 0.77915 -0.00001 -0.00122 -0.00014 -0.00136 0.77779 D6 -2.37614 0.00000 -0.00119 -0.00001 -0.00120 -2.37735 D7 -2.37599 0.00000 -0.00110 -0.00019 -0.00129 -2.37728 D8 0.75190 0.00000 -0.00107 -0.00006 -0.00113 0.75077 D9 3.12906 0.00000 -0.00004 -0.00004 -0.00008 3.12897 D10 -0.00489 0.00000 -0.00007 0.00008 0.00001 -0.00489 D11 0.00210 -0.00001 -0.00007 -0.00018 -0.00025 0.00185 D12 -3.13185 0.00000 -0.00010 -0.00007 -0.00016 -3.13202 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001957 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-2.532611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072598 1.621994 -0.302956 2 6 0 -1.843781 0.663344 0.211170 3 6 0 -1.598987 -0.776237 0.035324 4 6 0 -0.402683 -1.352414 0.157405 5 1 0 -1.272281 2.675664 -0.174229 6 1 0 -0.190185 1.423615 -0.895406 7 1 0 -2.735026 0.901180 0.798894 8 1 0 -2.493664 -1.361200 -0.196485 9 1 0 -0.241176 -2.413500 0.036175 10 1 0 0.500338 -0.807049 0.393984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333439 0.000000 3 C 2.478513 1.470795 0.000000 4 C 3.083475 2.478494 1.333427 0.000000 5 H 1.080123 2.127105 3.473654 4.134198 0.000000 6 H 1.081205 2.130001 2.773145 2.976559 1.805175 7 H 2.120687 1.093756 2.165029 3.306058 2.497075 8 H 3.306086 2.165019 1.093784 2.120735 4.217646 9 H 4.134185 3.473606 2.127036 1.080132 5.196830 10 H 2.976592 2.773151 2.129965 1.081128 3.948966 6 7 8 9 10 6 H 0.000000 7 H 3.101582 0.000000 8 H 3.680992 2.483424 0.000000 9 H 3.948911 4.217597 2.497032 0.000000 10 H 2.667436 3.680975 3.101578 1.805147 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 -1.538355 -0.477865 0.102198 2 6 0 -0.719462 0.543284 -0.152220 3 6 0 0.719479 0.543269 0.152229 4 6 0 1.538337 -0.477883 -0.102226 5 1 0 -2.595787 -0.458090 -0.117144 6 1 0 -1.213046 -1.404544 0.554353 7 1 0 -1.085456 1.470175 -0.603023 8 1 0 1.085460 1.470209 0.603011 9 1 0 2.595755 -0.458051 0.117223 10 1 0 1.213081 -1.404530 -0.554303 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5126113 5.5948825 4.6172397 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 70.6104779898 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000021 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522482520E-01 A.U. after 8 cycles NFock= 7 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 0.000017592 -0.000011332 -0.000018673 2 6 0.000013890 0.000006436 -0.000010304 3 6 -0.000010539 0.000013515 0.000007947 4 6 -0.000003998 -0.000016269 -0.000010361 5 1 -0.000000101 -0.000006340 0.000002594 6 1 -0.000026873 0.000005675 0.000020123 7 1 -0.000003884 -0.000001145 0.000002841 8 1 0.000010223 0.000003033 -0.000000086 9 1 0.000003067 0.000004736 0.000003827 10 1 0.000000624 0.000001691 0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026873 RMS 0.000010441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034000 RMS 0.000007526 Search for a local minimum. Step number 36 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 26 29 28 30 31 32 33 34 35 36 DE= -3.02D-08 DEPred=-2.53D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.58D-03 DXMaxT set to 6.23D-01 ITU= 0 0 1 1 1 1 0 -1 1 0 -1 0 -1 0 -1 1 1 0 1 1 ITU= 1 0 1 0 -1 1 1 1 -1 1 1 0 0 0 Eigenvalues --- 0.00086 0.01949 0.02134 0.02524 0.02737 Eigenvalues --- 0.04951 0.05136 0.09087 0.10742 0.12470 Eigenvalues --- 0.14224 0.15270 0.15821 0.18672 0.19875 Eigenvalues --- 0.25808 0.27598 0.28903 0.32482 0.36501 Eigenvalues --- 0.43893 0.46822 0.82536 1.02491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.12684043D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34356 -0.36269 0.00325 0.01885 -0.00297 Iteration 1 RMS(Cart)= 0.00010341 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00002 -0.00001 0.00000 -0.00001 2.51982 R2 2.04114 -0.00001 0.00000 -0.00001 -0.00001 2.04112 R3 2.04318 -0.00003 -0.00007 -0.00004 -0.00011 2.04307 R4 2.77940 -0.00001 0.00000 -0.00001 -0.00001 2.77939 R5 2.06690 0.00000 0.00000 0.00001 0.00002 2.06691 R6 2.51981 0.00000 0.00002 -0.00001 0.00001 2.51983 R7 2.06695 -0.00001 -0.00003 0.00000 -0.00003 2.06692 R8 2.04115 0.00000 -0.00002 -0.00001 -0.00002 2.04113 R9 2.04304 0.00000 0.00003 0.00000 0.00002 2.04306 A1 2.15131 0.00000 -0.00003 -0.00001 -0.00004 2.15128 A2 2.15480 0.00000 0.00004 -0.00001 0.00003 2.15483 A3 1.97705 0.00000 -0.00001 0.00002 0.00001 1.97706 A4 2.16677 0.00000 0.00001 0.00000 0.00001 2.16679 A5 2.12012 0.00000 0.00001 0.00001 0.00002 2.12014 A6 1.99621 0.00000 -0.00002 -0.00001 -0.00004 1.99618 A7 2.16676 0.00001 -0.00001 0.00003 0.00002 2.16678 A8 1.99616 0.00000 0.00005 -0.00004 0.00001 1.99617 A9 2.12018 -0.00001 -0.00004 0.00001 -0.00003 2.12015 A10 2.15119 0.00001 0.00002 0.00004 0.00006 2.15125 A11 2.15487 0.00000 -0.00003 -0.00002 -0.00004 2.15483 A12 1.97710 0.00000 0.00001 -0.00002 -0.00002 1.97708 D1 3.12890 0.00000 0.00014 -0.00009 0.00005 3.12895 D2 0.00170 0.00000 0.00007 -0.00004 0.00003 0.00173 D3 -0.00480 0.00000 0.00008 -0.00008 0.00000 -0.00480 D4 -3.13200 0.00000 0.00001 -0.00003 -0.00002 -3.13202 D5 0.77779 0.00000 -0.00010 0.00024 0.00015 0.77793 D6 -2.37735 0.00000 -0.00004 0.00024 0.00020 -2.37714 D7 -2.37728 0.00000 -0.00003 0.00019 0.00016 -2.37712 D8 0.75077 0.00000 0.00003 0.00019 0.00022 0.75099 D9 3.12897 0.00000 -0.00003 -0.00002 -0.00005 3.12893 D10 -0.00489 0.00000 0.00002 0.00001 0.00003 -0.00486 D11 0.00185 0.00000 -0.00009 -0.00002 -0.00011 0.00174 D12 -3.13202 0.00000 -0.00004 0.00001 -0.00003 -3.13205 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.176365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0812 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2611 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.461 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.2766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.147 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4739 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.3745 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1462 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.3717 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.2543 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.4651 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.2793 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2726 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 0.0973 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -0.275 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -179.4503 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.5641 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -136.2119 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -136.2081 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 43.0159 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 179.277 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -0.28 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 0.1057 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) -179.4513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072598 1.621994 -0.302956 2 6 0 -1.843781 0.663344 0.211170 3 6 0 -1.598987 -0.776237 0.035324 4 6 0 -0.402683 -1.352414 0.157405 5 1 0 -1.272281 2.675664 -0.174229 6 1 0 -0.190185 1.423615 -0.895406 7 1 0 -2.735026 0.901180 0.798894 8 1 0 -2.493664 -1.361200 -0.196485 9 1 0 -0.241176 -2.413500 0.036175 10 1 0 0.500338 -0.807049 0.393984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333439 0.000000 3 C 2.478513 1.470795 0.000000 4 C 3.083475 2.478494 1.333427 0.000000 5 H 1.080123 2.127105 3.473654 4.134198 0.000000 6 H 1.081205 2.130001 2.773145 2.976559 1.805175 7 H 2.120687 1.093756 2.165029 3.306058 2.497075 8 H 3.306086 2.165019 1.093784 2.120735 4.217646 9 H 4.134185 3.473606 2.127036 1.080132 5.196830 10 H 2.976592 2.773151 2.129965 1.081128 3.948966 6 7 8 9 10 6 H 0.000000 7 H 3.101582 0.000000 8 H 3.680992 2.483424 0.000000 9 H 3.948911 4.217597 2.497032 0.000000 10 H 2.667436 3.680975 3.101578 1.805147 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 -1.538355 -0.477865 0.102198 2 6 0 -0.719462 0.543284 -0.152220 3 6 0 0.719479 0.543269 0.152229 4 6 0 1.538337 -0.477883 -0.102226 5 1 0 -2.595787 -0.458090 -0.117144 6 1 0 -1.213046 -1.404544 0.554353 7 1 0 -1.085456 1.470175 -0.603023 8 1 0 1.085460 1.470209 0.603011 9 1 0 2.595755 -0.458051 0.117223 10 1 0 1.213081 -1.404530 -0.554303 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5126113 5.5948825 4.6172397 ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68311 -0.61423 1 1 C 1S 0.36778 0.47758 0.37313 0.22778 0.04132 2 1PX 0.11685 0.02857 -0.10601 -0.12952 -0.34817 3 1PY 0.10338 0.09709 -0.13104 -0.29623 0.14089 4 1PZ -0.02203 -0.02764 0.01882 0.11760 -0.09460 5 2 C 1S 0.50838 0.32410 -0.28402 -0.30964 -0.00226 6 1PX 0.05422 -0.22629 -0.23244 0.14597 -0.29117 7 1PY -0.08924 -0.10313 -0.23133 -0.13396 0.30508 8 1PZ 0.03969 0.01370 0.01213 0.12951 -0.11787 9 3 C 1S 0.50841 -0.32402 -0.28406 0.30965 -0.00228 10 1PX -0.05420 -0.22631 0.23241 0.14598 0.29118 11 1PY -0.08926 0.10314 -0.23133 0.13395 0.30506 12 1PZ -0.03970 0.01370 -0.01213 0.12951 0.11786 13 4 C 1S 0.36784 -0.47757 0.37310 -0.22776 0.04133 14 1PX -0.11686 0.02855 0.10601 -0.12949 0.34819 15 1PY 0.10339 -0.09706 -0.13107 0.29626 0.14089 16 1PZ 0.02204 -0.02765 -0.01882 0.11761 0.09461 17 5 H 1S 0.12214 0.21093 0.22887 0.17469 0.25329 18 6 H 1S 0.14534 0.17414 0.22755 0.26516 -0.14754 19 7 H 1S 0.18135 0.13803 -0.19873 -0.27755 0.26570 20 8 H 1S 0.18136 -0.13798 -0.19875 0.27754 0.26567 21 9 H 1S 0.12217 -0.21094 0.22884 -0.17464 0.25332 22 10 H 1S 0.14537 -0.17415 0.22756 -0.26518 -0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S -0.01896 0.01255 0.01538 0.00805 -0.04585 2 1PX 0.15650 0.44841 -0.19215 0.31090 -0.14282 3 1PY 0.40272 0.07131 0.38447 -0.11577 0.06702 4 1PZ -0.16558 0.15125 -0.08606 0.12727 0.42740 5 2 C 1S 0.00868 0.05358 -0.08176 -0.05078 0.02543 6 1PX -0.31053 -0.04393 -0.06037 -0.40072 -0.08556 7 1PY -0.30633 -0.24130 -0.20677 0.14843 0.32676 8 1PZ 0.00021 0.24776 0.25003 -0.11119 0.38978 9 3 C 1S 0.00863 -0.05359 0.08177 -0.05075 -0.02543 10 1PX 0.31051 -0.04408 -0.06026 0.40075 -0.08549 11 1PY -0.30625 0.24145 0.20675 0.14847 -0.32674 12 1PZ -0.00013 0.24776 0.25005 0.11109 0.38983 13 4 C 1S -0.01896 -0.01254 -0.01538 0.00804 0.04583 14 1PX -0.15622 0.44849 -0.19220 -0.31086 -0.14289 15 1PY 0.40275 -0.07154 -0.38439 -0.11570 -0.06706 16 1PZ 0.16567 0.15117 -0.08604 -0.12733 0.42741 17 5 H 1S -0.09532 -0.32546 0.17133 -0.27260 0.01834 18 6 H 1S -0.27096 0.09259 -0.31056 0.21708 0.04655 19 7 H 1S -0.11289 -0.17835 -0.25738 0.23390 0.14544 20 8 H 1S -0.11286 0.17841 0.25740 0.23392 -0.14540 21 9 H 1S -0.09509 0.32551 -0.17138 -0.27259 -0.01838 22 10 H 1S -0.27107 -0.09243 0.31051 0.21704 -0.04650 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.02268 0.02397 -0.03303 -0.00370 -0.08190 2 1PX -0.07055 -0.07669 -0.10632 0.13602 -0.01762 3 1PY 0.23473 0.23117 0.13206 -0.00094 -0.29757 4 1PZ 0.49378 0.48059 0.40995 0.03068 0.09044 5 2 C 1S -0.00547 -0.00901 0.00688 0.27192 -0.03595 6 1PX -0.07223 0.08606 0.09144 0.57612 -0.04525 7 1PY 0.11063 -0.16867 -0.21613 -0.02103 -0.35063 8 1PZ 0.41748 -0.41346 -0.49321 0.12133 0.20119 9 3 C 1S -0.00549 0.00901 0.00689 -0.27188 -0.03609 10 1PX 0.07222 0.08606 -0.09144 0.57615 0.04515 11 1PY 0.11062 0.16867 -0.21612 0.02101 -0.35059 12 1PZ -0.41745 -0.41346 0.49322 0.12133 -0.20120 13 4 C 1S 0.02271 -0.02399 -0.03301 0.00370 -0.08186 14 1PX 0.07055 -0.07670 0.10634 0.13604 0.01758 15 1PY 0.23472 -0.23116 0.13206 0.00091 -0.29738 16 1PZ -0.49375 0.48058 -0.40996 0.03067 -0.09037 17 5 H 1S -0.01038 -0.00733 0.01033 0.21661 0.08778 18 6 H 1S -0.00856 0.00158 -0.00258 -0.09534 -0.25152 19 7 H 1S -0.06053 -0.04696 0.06009 0.05916 0.39824 20 8 H 1S -0.06053 0.04696 0.06008 -0.05918 0.39835 21 9 H 1S -0.01038 0.00734 0.01032 -0.21663 0.08777 22 10 H 1S -0.00857 -0.00157 -0.00259 0.09531 -0.25138 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.07961 0.19029 0.09257 0.17616 0.40833 2 1PX -0.07988 0.22623 0.44271 -0.37033 -0.12025 3 1PY 0.18255 0.36083 0.12703 0.07840 0.09160 4 1PZ -0.10779 -0.11598 0.04461 -0.10374 -0.05653 5 2 C 1S 0.24518 -0.39058 -0.26672 0.04349 -0.23147 6 1PX 0.04804 0.15161 0.17614 0.22182 0.20553 7 1PY 0.29862 0.22506 0.14681 -0.12048 0.03919 8 1PZ -0.07861 -0.03263 -0.04458 0.08822 0.00868 9 3 C 1S -0.24534 0.39102 -0.26599 -0.04214 -0.23175 10 1PX 0.04794 0.15193 -0.17580 0.22304 -0.20415 11 1PY -0.29869 -0.22548 0.14642 0.12006 0.03973 12 1PZ -0.07865 -0.03282 0.04455 0.08817 -0.00819 13 4 C 1S 0.07954 -0.19049 0.09209 -0.17881 0.40697 14 1PX -0.07992 0.22705 -0.44233 -0.37092 0.11803 15 1PY -0.18237 -0.36115 0.12643 -0.07882 0.09125 16 1PZ -0.10772 -0.11592 -0.04481 -0.10401 0.05598 17 5 H 1S -0.04508 0.02336 0.34980 -0.45853 -0.39427 18 6 H 1S 0.30261 0.13372 -0.13413 0.08396 -0.15183 19 7 H 1S -0.43694 0.15044 0.10887 0.14897 0.18341 20 8 H 1S 0.43713 -0.15044 0.10852 -0.14987 0.18263 21 9 H 1S 0.04516 -0.02396 0.34986 0.46089 -0.39133 22 10 H 1S -0.30242 -0.13355 -0.13421 -0.08274 -0.15203 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20125 0.37765 2 1PX -0.07849 0.06674 3 1PY 0.30211 -0.14879 4 1PZ -0.14618 0.06858 5 2 C 1S -0.17960 0.01335 6 1PX 0.11260 0.02090 7 1PY -0.15738 0.28331 8 1PZ 0.10943 -0.08046 9 3 C 1S -0.17947 -0.01342 10 1PX -0.11279 0.02088 11 1PY -0.15679 -0.28359 12 1PZ -0.10928 -0.08061 13 4 C 1S -0.20051 -0.37832 14 1PX 0.07865 0.06689 15 1PY 0.30204 0.14926 16 1PZ 0.14618 0.06879 17 5 H 1S 0.02427 -0.16856 18 6 H 1S 0.42493 -0.40794 19 7 H 1S 0.28014 -0.20735 20 8 H 1S 0.27966 0.20761 21 9 H 1S 0.02363 0.16879 22 10 H 1S 0.42446 0.40887 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03933 1.09645 3 1PY -0.05134 -0.04587 1.06593 4 1PZ 0.00988 0.02896 -0.02952 1.04954 5 2 C 1S 0.32541 0.32346 0.38965 -0.09258 1.10586 6 1PX -0.30036 -0.11396 -0.39574 -0.05573 -0.01169 7 1PY -0.39596 -0.40491 -0.19128 0.40209 0.05838 8 1PZ 0.09590 -0.05719 0.39949 0.79972 -0.02511 9 3 C 1S -0.00453 -0.01840 0.00050 -0.01514 0.26146 10 1PX 0.01082 0.02878 0.00663 -0.00265 -0.46086 11 1PY 0.00786 -0.00177 -0.01070 -0.03008 -0.02297 12 1PZ 0.00458 0.02115 0.01218 -0.01011 -0.10656 13 4 C 1S -0.01061 -0.01277 0.01819 0.03163 -0.00453 14 1PX 0.01277 0.00768 0.00472 0.00012 0.01840 15 1PY 0.01818 -0.00472 0.04766 0.09508 0.00050 16 1PZ -0.03162 0.00011 -0.09508 -0.13939 0.01513 17 5 H 1S 0.55680 -0.79038 0.04336 -0.17559 -0.01424 18 6 H 1S 0.55354 0.27020 -0.68632 0.34060 0.00428 19 7 H 1S -0.00798 -0.00465 -0.02166 0.01317 0.56275 20 8 H 1S 0.03270 0.04103 0.00362 -0.07032 -0.02064 21 9 H 1S 0.00387 0.00206 -0.00700 -0.01000 0.05262 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02667 1.03798 8 1PZ 0.00893 -0.03114 0.99012 9 3 C 1S 0.46085 -0.02298 0.10656 1.10586 10 1PX -0.63712 0.02241 -0.18300 0.01170 0.97876 11 1PY -0.02239 0.09256 -0.01956 0.05838 0.02667 12 1PZ -0.18300 0.01956 0.18114 0.02512 0.00894 13 4 C 1S -0.01081 0.00785 -0.00458 0.32542 0.30036 14 1PX 0.02879 0.00177 0.02115 -0.32347 -0.11395 15 1PY -0.00663 -0.01070 -0.01217 0.38965 0.39573 16 1PZ -0.00265 0.03008 -0.01011 0.09261 -0.05572 17 5 H 1S -0.00119 0.00992 -0.00282 0.05261 -0.07809 18 6 H 1S 0.01144 0.01452 -0.00338 -0.01915 0.02848 19 7 H 1S -0.27292 0.68035 -0.32747 -0.02064 0.02969 20 8 H 1S -0.02969 0.01341 0.01622 0.56275 0.27292 21 9 H 1S 0.07809 -0.00600 0.01769 -0.01424 0.00120 22 10 H 1S -0.02848 0.00013 -0.00392 0.00428 -0.01144 11 12 13 14 15 11 1PY 1.03798 12 1PZ 0.03114 0.99011 13 4 C 1S -0.39594 -0.09593 1.11920 14 1PX 0.40492 -0.05720 0.03933 1.09645 15 1PY -0.19129 -0.39949 -0.05134 0.04586 1.06593 16 1PZ -0.40209 0.79972 -0.00990 0.02896 0.02951 17 5 H 1S -0.00600 -0.01769 0.00387 -0.00206 -0.00700 18 6 H 1S 0.00012 0.00392 0.00229 -0.00958 -0.00111 19 7 H 1S 0.01340 -0.01622 0.03270 -0.04103 0.00362 20 8 H 1S 0.68036 0.32746 -0.00799 0.00466 -0.02167 21 9 H 1S 0.00991 0.00283 0.55678 0.79038 0.04338 22 10 H 1S 0.01451 0.00338 0.55357 -0.27017 -0.68632 16 17 18 19 20 16 1PZ 1.04954 17 5 H 1S 0.01000 0.85116 18 6 H 1S 0.00728 -0.00048 0.84622 19 7 H 1S 0.07032 -0.02232 0.08890 0.85878 20 8 H 1S -0.01318 -0.01135 0.00638 -0.00240 0.85877 21 9 H 1S 0.17564 0.00861 -0.00279 -0.01135 -0.02233 22 10 H 1S -0.34057 -0.00279 0.01503 0.00638 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00048 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04954 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03798 12 1PZ 0.00000 0.99011 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09645 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06593 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04954 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.84622 19 7 H 1S 0.00000 0.00000 0.00000 0.85878 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04954 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99011 13 4 C 1S 1.11920 14 1PX 1.09645 15 1PY 1.06593 16 1PZ 1.04954 17 5 H 1S 0.85116 18 6 H 1S 0.84622 19 7 H 1S 0.85878 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331126 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858776 0.000000 0.000000 0.000000 8 H 0.000000 0.858771 0.000000 0.000000 9 H 0.000000 0.000000 0.851164 0.000000 10 H 0.000000 0.000000 0.000000 0.846219 Mulliken charges: 1 1 C -0.331126 2 C -0.112724 3 C -0.112715 4 C -0.331126 5 H 0.148838 6 H 0.153783 7 H 0.141224 8 H 0.141229 9 H 0.148836 10 H 0.153781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 2 C 0.028501 3 C 0.028513 4 C -0.028509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1426 Z= 0.0002 Tot= 0.1426 N-N= 7.061047798982D+01 E-N=-1.143415525014D+02 KE=-1.311225819441D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034300 -1.013611 2 O -0.941997 -0.919927 3 O -0.802814 -0.789237 4 O -0.683112 -0.673572 5 O -0.614227 -0.577714 6 O -0.544815 -0.475389 7 O -0.536700 -0.498292 8 O -0.471839 -0.460854 9 O -0.434985 -0.423350 10 O -0.413338 -0.383757 11 O -0.358994 -0.340425 12 V 0.019434 -0.241454 13 V 0.063601 -0.213466 14 V 0.159980 -0.164502 15 V 0.195742 -0.190154 16 V 0.210839 -0.215695 17 V 0.214466 -0.145226 18 V 0.217528 -0.160811 19 V 0.232868 -0.178398 20 V 0.233336 -0.205600 21 V 0.235891 -0.192259 22 V 0.242621 -0.195006 Total kinetic energy from orbitals=-1.311225819441D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C4H6|MP3214|01-Dec-2016|0 ||# opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ||Title Card Required||0,1|C,-1.0725980481,1.6219937012,-0.3029558302| C,-1.8437812546,0.6633437147,0.2111700381|C,-1.5989869488,-0.776237046 9,0.0353238845|C,-0.4026825047,-1.352413708,0.1574045421|H,-1.27228109 48,2.6756639173,-0.1742285901|H,-0.1901847826,1.4236153282,-0.89540642 33|H,-2.7350258944,0.9011795036,0.7988937841|H,-2.4936639361,-1.361199 5021,-0.1964849816|H,-0.2411760805,-2.4135002519,0.0361754383|H,0.5003 377744,-0.8070487462,0.3939844381||Version=EM64W-G09RevD.01|State=1-A| HF=0.0464522|RMSD=6.173e-009|RMSF=1.044e-005|Dipole=-0.0540686,-0.0105 217,0.0107117|PG=C01 [X(C4H6)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 16:40:07 2016.