Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2008. 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 17-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\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 3.22325 0.42959 0.5937 C 2.67205 1.6355 0.59373 H 4.31042 0.27386 0.59372 H 1.58488 1.79124 0.59373 H 3.26567 2.55952 0.59375 C 2.39087 -0.86608 0.59367 C 1.06496 -0.86603 0.59367 H 2.98446 -1.79011 0.59367 H 0.47134 -1.79005 0.59367 H 0.47137 0.058 0.59367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -0.0002 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.9987 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.223249 0.429588 0.593701 2 6 0 2.672053 1.635505 0.593729 3 1 0 4.310419 0.273856 0.593719 4 1 0 1.584884 1.791237 0.593730 5 1 0 3.265669 2.559519 0.593747 6 6 0 2.390873 -0.866078 0.593670 7 6 0 1.064957 -0.866031 0.593670 8 1 0 2.984456 -1.790113 0.593670 9 1 0 0.471339 -1.790047 0.593667 10 1 0 0.471374 0.058005 0.593666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130336 1.098267 3.119453 0.000000 5 H 2.130353 1.098263 2.513117 1.848052 0.000000 6 C 1.540000 2.517335 2.232511 2.776858 3.535531 7 C 2.517311 2.973287 3.439820 2.707655 4.071550 8 H 2.232508 3.439833 2.453190 3.845109 4.358712 9 H 3.535505 4.071554 4.358696 3.750410 5.169817 10 H 2.776850 2.707673 3.845108 2.060097 3.750421 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769992 0.594963 0.000007 2 6 0 -1.486651 -0.520587 0.000035 3 1 0 -1.226591 1.593815 0.000025 4 1 0 -1.030052 -1.519440 0.000036 5 1 0 -2.584914 -0.520591 0.000053 6 6 0 0.770008 0.594968 -0.000024 7 6 0 1.486636 -0.520602 -0.000024 8 1 0 1.226599 1.593821 -0.000024 9 1 0 2.584903 -0.520599 -0.000027 10 1 0 1.030045 -1.519455 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9709647 5.8825528 4.5440724 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.455073329135 1.124316915080 0.000012777068 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 -2.809363407375 -0.983767644440 0.000067050003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.317921304564 3.011874556157 0.000047359057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.946515416048 -2.871325275303 0.000068372811 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 H5 Shell 5 S 6 bf 11 - 11 -4.884779880328 -0.983774976714 0.000101065073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.455104918486 1.124327189458 -0.000045502086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.809334952876 -0.983795947640 -0.000045502086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.317936877154 3.011885016588 -0.000045502086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.884757920466 -0.983788620705 -0.000051171264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.946502994208 -2.871353774769 -0.000053060990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4337942360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510447545795E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.02348 -0.93490 -0.79274 -0.67213 -0.61640 Alpha occ. eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 Alpha occ. eigenvalues -- -0.35672 Alpha virt. eigenvalues -- 0.01824 0.07206 0.14683 0.19110 0.21060 Alpha virt. eigenvalues -- 0.21548 0.21807 0.22508 0.22921 0.23235 Alpha virt. eigenvalues -- 0.24412 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02348 -0.93490 -0.79274 -0.67213 -0.61640 1 1 C 1S 0.48851 0.34015 -0.31244 -0.30770 -0.01293 2 1PX 0.03921 -0.21400 -0.19937 0.15193 -0.32158 3 1PY -0.11162 -0.11562 -0.24821 -0.15613 0.27074 4 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 5 2 C 1S 0.38938 0.47208 0.34574 0.24961 0.06359 6 1PX 0.11056 0.01950 -0.08707 -0.11973 -0.37882 7 1PY 0.11185 0.11664 -0.15984 -0.32163 0.13632 8 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 9 3 H 1S 0.16969 0.14563 -0.22598 -0.27221 0.24241 10 4 H 1S 0.16091 0.15783 0.23251 0.25348 -0.15485 11 5 H 1S 0.12772 0.20537 0.20791 0.19856 0.27248 12 6 C 1S 0.48852 -0.34015 -0.31244 0.30770 -0.01293 13 1PX -0.03921 -0.21399 0.19937 0.15194 0.32157 14 1PY -0.11163 0.11562 -0.24822 0.15613 0.27074 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.38939 -0.47207 0.34575 -0.24960 0.06359 17 1PX -0.11056 0.01949 0.08707 -0.11971 0.37883 18 1PY 0.11186 -0.11664 -0.15984 0.32163 0.13630 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.16970 -0.14562 -0.22598 0.27222 0.24240 21 9 H 1S 0.12773 -0.20537 0.20791 -0.19854 0.27249 22 10 H 1S 0.16091 -0.15783 0.23252 -0.25349 -0.15484 6 7 8 9 10 O O O O O Eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 1 1 C 1S 0.00164 0.04516 -0.08295 -0.06032 0.00285 2 1PX -0.26165 0.02373 -0.01162 -0.45189 0.02140 3 1PY -0.33751 -0.31185 -0.32935 0.13088 -0.00620 4 1PZ 0.00001 0.00000 -0.00001 0.02582 0.54506 5 2 C 1S -0.01771 0.03660 0.01721 -0.00041 0.00002 6 1PX 0.09693 0.48676 -0.16277 0.32028 -0.01516 7 1PY 0.44505 0.02031 0.39841 -0.08523 0.00405 8 1PZ -0.00001 -0.00001 -0.00001 0.02126 0.44920 9 3 H 1S -0.14959 -0.18752 -0.29480 0.22896 -0.01084 10 4 H 1S -0.28323 0.12680 -0.30668 0.19701 -0.00933 11 5 H 1S -0.08502 -0.33199 0.13425 -0.26991 0.01278 12 6 C 1S 0.00164 -0.04516 0.08295 -0.06032 0.00285 13 1PX 0.26165 0.02374 -0.01155 0.45190 -0.02138 14 1PY -0.33752 0.31187 0.32934 0.13083 -0.00618 15 1PZ 0.00000 0.00000 -0.00002 0.02579 0.54507 16 7 C 1S -0.01772 -0.03661 -0.01721 -0.00041 0.00002 17 1PX -0.09690 0.48675 -0.16282 -0.32028 0.01515 18 1PY 0.44507 -0.02033 -0.39839 -0.08517 0.00402 19 1PZ 0.00000 0.00000 -0.00001 0.02126 0.44921 20 8 H 1S -0.14960 0.18754 0.29482 0.22892 -0.01083 21 9 H 1S -0.08500 0.33198 -0.13429 -0.26991 0.01277 22 10 H 1S -0.28325 -0.12678 0.30669 0.19698 -0.00931 11 12 13 14 15 O V V V V Eigenvalues -- -0.35672 0.01824 0.07206 0.14683 0.19110 1 1 C 1S 0.00000 0.00000 -0.00001 0.30005 -0.05347 2 1PX 0.00002 -0.00001 0.00001 0.58942 0.01186 3 1PY 0.00000 0.00000 0.00000 -0.01002 -0.36090 4 1PZ 0.43393 -0.44971 0.55831 -0.00001 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.02028 -0.02516 6 1PX 0.00001 0.00001 -0.00001 0.10758 0.04702 7 1PY 0.00001 0.00001 0.00000 -0.00856 -0.32860 8 1PZ 0.55831 0.54567 -0.43393 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.01331 0.39085 10 4 H 1S 0.00000 0.00000 0.00000 -0.08382 -0.31074 11 5 H 1S 0.00000 0.00000 0.00000 0.20782 0.08140 12 6 C 1S 0.00000 0.00000 0.00001 -0.30003 -0.05348 13 1PX -0.00001 -0.00001 -0.00001 0.58943 -0.01188 14 1PY 0.00000 0.00000 0.00000 0.01000 -0.36088 15 1PZ -0.43393 -0.44971 -0.55830 -0.00001 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.02026 -0.02515 17 1PX 0.00000 0.00000 0.00000 0.10760 -0.04704 18 1PY 0.00000 0.00000 0.00000 0.00854 -0.32857 19 1PZ -0.55830 0.54568 0.43393 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.01330 0.39084 21 9 H 1S 0.00000 0.00000 0.00000 -0.20782 0.08140 22 10 H 1S 0.00000 0.00000 0.00000 0.08382 -0.31073 16 17 18 19 20 V V V V V Eigenvalues -- 0.21060 0.21548 0.21807 0.22508 0.22921 1 1 C 1S 0.31386 0.23022 -0.30285 -0.03928 0.01848 2 1PX -0.03910 -0.12554 0.14127 0.04309 -0.24683 3 1PY 0.23057 -0.17127 0.29320 0.24196 0.06380 4 1PZ 0.00001 0.00001 -0.00001 0.00000 0.00001 5 2 C 1S -0.11019 -0.02037 0.11477 0.43252 -0.25274 6 1PX -0.18944 -0.44803 0.18657 0.06879 0.34286 7 1PY 0.09148 -0.16105 0.43746 -0.13138 -0.08789 8 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 9 3 H 1S -0.45309 -0.06396 0.03566 -0.14013 -0.15139 10 4 H 1S 0.27372 0.07217 0.23670 -0.39503 -0.02271 11 5 H 1S -0.10053 -0.40668 0.07670 -0.23081 0.47123 12 6 C 1S -0.31395 0.23031 0.30270 -0.03927 -0.01854 13 1PX -0.03915 0.12558 0.14118 -0.04312 -0.24687 14 1PY -0.23051 -0.17154 -0.29313 0.24196 -0.06384 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.11023 -0.02040 -0.11476 0.43257 0.25269 17 1PX -0.18959 0.44810 0.18629 -0.06871 0.34287 18 1PY -0.09142 -0.16134 -0.43738 -0.13136 0.08797 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.45312 -0.06381 -0.03559 -0.14012 0.15147 21 9 H 1S 0.10065 -0.40671 -0.07645 -0.23091 -0.47120 22 10 H 1S -0.27376 0.07194 -0.23676 -0.39502 0.02281 21 22 V V Eigenvalues -- 0.23235 0.24412 1 1 C 1S -0.32015 -0.01109 2 1PX 0.25382 -0.02424 3 1PY -0.05818 0.33654 4 1PZ -0.00001 0.00000 5 2 C 1S 0.19065 0.35159 6 1PX -0.12958 0.14851 7 1PY 0.29460 -0.12769 8 1PZ 0.00000 0.00000 9 3 H 1S 0.33167 -0.23005 10 4 H 1S 0.13841 -0.40272 11 5 H 1S -0.24630 -0.09455 12 6 C 1S -0.32015 0.01107 13 1PX -0.25377 -0.02426 14 1PY -0.05813 -0.33655 15 1PZ 0.00000 0.00000 16 7 C 1S 0.19062 -0.35159 17 1PX 0.12953 0.14850 18 1PY 0.29460 0.12770 19 1PZ 0.00000 0.00000 20 8 H 1S 0.33162 0.23007 21 9 H 1S -0.24623 0.09456 22 10 H 1S 0.13840 0.40272 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11876 2 1PX -0.01003 0.97480 3 1PY 0.06600 -0.03095 1.04384 4 1PZ 0.00000 0.00000 0.00000 0.97211 5 2 C 1S 0.33074 -0.26344 -0.43356 0.00001 1.12461 6 1PX 0.29173 -0.07165 -0.33150 0.00002 -0.03731 7 1PY 0.43043 -0.32681 -0.39622 0.00002 -0.05702 8 1PZ -0.00002 0.00003 0.00002 0.97532 0.00000 9 3 H 1S 0.57113 -0.32870 0.72907 0.00001 -0.01045 10 4 H 1S 0.00488 0.01187 0.01495 0.00000 0.55055 11 5 H 1S -0.01455 -0.00559 0.01154 0.00000 0.55446 12 6 C 1S 0.24156 0.46000 -0.02178 -0.00001 -0.00526 13 1PX -0.46001 -0.69649 0.02068 0.00002 0.01372 14 1PY -0.02178 -0.02068 0.06997 0.00000 0.00899 15 1PZ 0.00001 0.00001 0.00000 0.21893 0.00000 16 7 C 1S -0.00526 -0.01372 0.00899 0.00000 -0.02256 17 1PX 0.02409 0.03595 0.00451 0.00000 0.01465 18 1PY 0.00438 -0.01497 0.00704 0.00000 0.01346 19 1PZ 0.00000 0.00000 0.00000 0.00626 0.00000 20 8 H 1S -0.02599 -0.03446 0.00411 0.00000 0.03411 21 9 H 1S 0.05491 0.08728 -0.00673 0.00000 0.00779 22 10 H 1S -0.02253 -0.03332 0.00040 0.00000 0.00198 6 7 8 9 10 6 1PX 1.10732 7 1PY -0.04751 1.07638 8 1PZ 0.00000 0.00000 1.02789 9 3 H 1S -0.00452 -0.02941 0.00000 0.86185 10 4 H 1S 0.35272 -0.73177 0.00000 0.09083 0.84470 11 5 H 1S -0.81061 0.02051 0.00002 -0.01988 -0.00608 12 6 C 1S -0.02409 0.00438 0.00000 -0.02599 -0.02253 13 1PX 0.03596 0.01497 0.00000 0.03446 0.03332 14 1PY -0.00450 0.00704 0.00000 0.00411 0.00040 15 1PZ 0.00000 0.00000 0.00626 0.00000 0.00000 16 7 C 1S -0.01465 0.01346 0.00000 0.03411 0.00198 17 1PX 0.00526 -0.00923 0.00000 -0.02691 -0.01524 18 1PY 0.00923 -0.02838 0.00000 0.03749 -0.00086 19 1PZ -0.00001 0.00000 -0.21893 0.00000 0.00000 20 8 H 1S 0.02691 0.03749 0.00000 -0.00771 0.00836 21 9 H 1S 0.00227 -0.00686 0.00000 -0.01401 -0.00397 22 10 H 1S 0.01523 -0.00086 0.00000 0.00836 0.04750 11 12 13 14 15 11 5 H 1S 0.84775 12 6 C 1S 0.05491 1.11876 13 1PX -0.08728 0.01004 0.97480 14 1PY -0.00673 0.06601 0.03095 1.04384 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97211 16 7 C 1S 0.00779 0.33074 0.26343 -0.43356 0.00000 17 1PX -0.00227 -0.29172 -0.07164 0.33149 0.00000 18 1PY -0.00685 0.43043 0.32681 -0.39623 0.00000 19 1PZ 0.00000 0.00000 0.00001 0.00000 0.97532 20 8 H 1S -0.01401 0.57113 0.32870 0.72906 0.00000 21 9 H 1S 0.00838 -0.01454 0.00560 0.01154 0.00000 22 10 H 1S -0.00397 0.00488 -0.01187 0.01495 0.00000 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.03731 1.10732 18 1PY -0.05702 0.04751 1.07637 19 1PZ 0.00000 0.00000 0.00000 1.02789 20 8 H 1S -0.01045 0.00452 -0.02942 0.00000 0.86184 21 9 H 1S 0.55446 0.81061 0.02051 0.00000 -0.01988 22 10 H 1S 0.55055 -0.35272 -0.73177 0.00000 0.09083 21 22 21 9 H 1S 0.84775 22 10 H 1S -0.00608 0.84470 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11876 2 1PX 0.00000 0.97480 3 1PY 0.00000 0.00000 1.04384 4 1PZ 0.00000 0.00000 0.00000 0.97211 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12461 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10732 7 1PY 0.00000 1.07638 8 1PZ 0.00000 0.00000 1.02789 9 3 H 1S 0.00000 0.00000 0.00000 0.86185 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84470 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84775 12 6 C 1S 0.00000 1.11876 13 1PX 0.00000 0.00000 0.97480 14 1PY 0.00000 0.00000 0.00000 1.04384 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97211 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.00000 1.10732 18 1PY 0.00000 0.00000 1.07637 19 1PZ 0.00000 0.00000 0.00000 1.02789 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86184 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 0.84775 22 10 H 1S 0.00000 0.84470 Gross orbital populations: 1 1 1 C 1S 1.11876 2 1PX 0.97480 3 1PY 1.04384 4 1PZ 0.97211 5 2 C 1S 1.12461 6 1PX 1.10732 7 1PY 1.07638 8 1PZ 1.02789 9 3 H 1S 0.86185 10 4 H 1S 0.84470 11 5 H 1S 0.84775 12 6 C 1S 1.11876 13 1PX 0.97480 14 1PY 1.04384 15 1PZ 0.97211 16 7 C 1S 1.12461 17 1PX 1.10732 18 1PY 1.07637 19 1PZ 1.02789 20 8 H 1S 0.86184 21 9 H 1S 0.84775 22 10 H 1S 0.84470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.336196 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861845 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844697 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847747 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109516 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.336194 0.000000 0.000000 0.000000 8 H 0.000000 0.861843 0.000000 0.000000 9 H 0.000000 0.000000 0.847749 0.000000 10 H 0.000000 0.000000 0.000000 0.844695 Mulliken charges: 1 1 C -0.109519 2 C -0.336196 3 H 0.138155 4 H 0.155303 5 H 0.152253 6 C -0.109516 7 C -0.336194 8 H 0.138157 9 H 0.152251 10 H 0.155305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028636 2 C -0.028639 6 C 0.028641 7 C -0.028638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0735 Z= 0.0000 Tot= 0.0735 N-N= 7.043379423599D+01 E-N=-1.141451201949D+02 KE=-1.305412017915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.023484 -1.004468 2 O -0.934897 -0.912445 3 O -0.792736 -0.783982 4 O -0.672134 -0.666055 5 O -0.616404 -0.582915 6 O -0.546127 -0.484220 7 O -0.520239 -0.487769 8 O -0.457820 -0.447136 9 O -0.431288 -0.421063 10 O -0.431283 -0.398633 11 O -0.356719 -0.338374 12 V 0.018237 -0.243774 13 V 0.072065 -0.207509 14 V 0.146830 -0.178570 15 V 0.191096 -0.203896 16 V 0.210599 -0.228113 17 V 0.215478 -0.165466 18 V 0.218073 -0.131952 19 V 0.225079 -0.215684 20 V 0.229208 -0.189494 21 V 0.232349 -0.180059 22 V 0.244120 -0.185065 Total kinetic energy from orbitals=-1.305412017915D+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 -0.014914035 -0.040501325 0.000000169 2 6 -0.003309368 0.012306967 -0.000000571 3 1 -0.006179378 -0.000565669 -0.000001029 4 1 0.008666519 0.001218956 -0.000000162 5 1 -0.006363794 -0.006863240 0.000000272 6 6 0.030634280 0.030411078 0.000002456 7 6 -0.012569201 -0.002115348 -0.000000984 8 1 -0.002055730 0.005854217 -0.000000366 9 1 0.003595004 0.008642085 -0.000000189 10 1 0.002495703 -0.008387721 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.040501325 RMS 0.012187893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040890942 RMS 0.008268607 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.52484477D-03 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04022180 RMS(Int)= 0.00043704 Iteration 2 RMS(Cart)= 0.00055491 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R2 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05799 R3 2.91018 -0.04089 0.00000 -0.13970 -0.13970 2.77048 R4 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05115 R5 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R6 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R7 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05798 R8 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R9 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05114 A1 2.14180 -0.00110 0.00000 -0.00250 -0.00250 2.13930 A2 2.14183 0.00519 0.00000 0.02279 0.02279 2.16462 A3 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A4 2.14180 0.00223 0.00000 0.01332 0.01332 2.15512 A5 2.14183 0.00059 0.00000 0.00352 0.00352 2.14536 A6 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 A7 2.14180 0.00519 0.00000 0.02281 0.02281 2.16461 A8 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A9 2.14183 -0.00111 0.00000 -0.00252 -0.00252 2.13931 A10 2.14180 0.00059 0.00000 0.00355 0.00355 2.14535 A11 2.14183 0.00223 0.00000 0.01330 0.01330 2.15513 A12 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.040891 0.000450 NO RMS Force 0.008269 0.000300 NO Maximum Displacement 0.107289 0.001800 NO RMS Displacement 0.040203 0.001200 NO Predicted change in Energy=-3.859361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.194278 0.404274 0.593708 2 6 0 2.668498 1.627584 0.593728 3 1 0 4.268959 0.228005 0.593713 4 1 0 1.600304 1.820193 0.593728 5 1 0 3.271971 2.528290 0.593742 6 6 0 2.401852 -0.829194 0.593682 7 6 0 1.070683 -0.859514 0.593671 8 1 0 3.008917 -1.733338 0.593669 9 1 0 0.502352 -1.782800 0.593653 10 1 0 0.451457 0.031940 0.593675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331514 0.000000 3 H 1.089041 2.126098 0.000000 4 H 2.132036 1.085420 3.107536 0.000000 5 H 2.125437 1.084182 2.507050 1.815453 0.000000 6 C 1.466076 2.471205 2.145636 2.767982 3.468401 7 C 2.471197 2.956124 3.378115 2.731543 4.040159 8 H 2.145633 3.378118 2.331216 3.822534 4.269739 9 H 3.468394 4.040162 4.269738 3.766571 5.124089 10 H 2.767977 2.731548 3.822533 2.125488 3.766572 6 7 8 9 10 6 C 0.000000 7 C 1.331515 0.000000 8 H 1.089038 2.126104 0.000000 9 H 2.125434 1.084185 2.507053 0.000000 10 H 2.132040 1.085417 3.107540 1.815453 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 -0.733035 0.587403 0.000012 2 6 0 -1.478064 -0.516165 0.000031 3 1 0 -1.165608 1.586848 0.000016 4 1 0 -1.062745 -1.518985 0.000031 5 1 0 -2.562045 -0.495281 0.000045 6 6 0 0.733041 0.587405 -0.000015 7 6 0 1.478059 -0.516170 -0.000026 8 1 0 1.165608 1.586850 -0.000028 9 1 0 2.562044 -0.495284 -0.000044 10 1 0 1.062743 -1.518987 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3103639 6.0470675 4.6597159 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 70.9074599127 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\mp1614\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000001 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) = 0.473747093425E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000250569 -0.002566273 0.000000020 2 6 0.000710989 0.007444074 -0.000000085 3 1 0.002796629 0.002779840 -0.000000070 4 1 0.002292968 0.000456466 -0.000000033 5 1 -0.001586000 -0.001165085 0.000000185 6 6 0.002436942 0.000843118 0.000000006 7 6 -0.006474690 -0.003745696 -0.000000376 8 1 -0.001365743 -0.003700358 0.000000134 9 1 0.000400423 0.001927984 0.000000000 10 1 0.000537913 -0.002274070 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444074 RMS 0.002414907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259935 RMS 0.002870193 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= -3.67D-03 DEPred=-3.86D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8154D-01 Trust test= 9.51D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01773 0.01773 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15208 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16292 0.19796 0.22000 Eigenvalues --- 0.32209 0.33205 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39281 0.60320 0.60481 RFO step: Lambda=-8.29742986D-04 EMin= 2.36824096D-03 Quartic linear search produced a step of -0.06832. Iteration 1 RMS(Cart)= 0.03694427 RMS(Int)= 0.00029315 Iteration 2 RMS(Cart)= 0.00035436 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R2 2.05799 0.00231 0.00119 0.00304 0.00423 2.06222 R3 2.77048 0.00826 0.00954 0.00021 0.00975 2.78024 R4 2.05115 -0.00218 0.00166 -0.01055 -0.00889 2.04225 R5 2.04881 -0.00185 0.00182 -0.01010 -0.00828 2.04052 R6 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R7 2.05798 0.00231 0.00119 0.00305 0.00424 2.06222 R8 2.04881 -0.00185 0.00182 -0.01011 -0.00829 2.04053 R9 2.05114 -0.00217 0.00166 -0.01055 -0.00889 2.04225 A1 2.13930 -0.00564 0.00017 -0.02941 -0.02924 2.11006 A2 2.16462 0.00471 -0.00156 0.02432 0.02276 2.18738 A3 1.97926 0.00093 0.00139 0.00509 0.00648 1.98574 A4 2.15512 0.00071 -0.00091 0.00682 0.00591 2.16103 A5 2.14536 0.00033 -0.00024 0.00261 0.00237 2.14773 A6 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 A7 2.16461 0.00471 -0.00156 0.02433 0.02277 2.18738 A8 1.97926 0.00093 0.00139 0.00509 0.00648 1.98574 A9 2.13931 -0.00565 0.00017 -0.02942 -0.02925 2.11006 A10 2.14535 0.00033 -0.00024 0.00263 0.00238 2.14773 A11 2.15513 0.00071 -0.00091 0.00681 0.00590 2.16103 A12 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.008260 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.101994 0.001800 NO RMS Displacement 0.036878 0.001200 NO Predicted change in Energy=-4.322375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.186758 0.412175 0.593710 2 6 0 2.687002 1.651982 0.593727 3 1 0 4.264772 0.242521 0.593709 4 1 0 1.629375 1.874166 0.593727 5 1 0 3.306198 2.536607 0.593743 6 6 0 2.391541 -0.825634 0.593684 7 6 0 1.056185 -0.886489 0.593669 8 1 0 2.993970 -1.735563 0.593671 9 1 0 0.509014 -1.817388 0.593648 10 1 0 0.414455 -0.016937 0.593677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336741 0.000000 3 H 1.091281 2.115640 0.000000 4 H 2.136085 1.080714 3.099609 0.000000 5 H 2.127787 1.079798 2.486301 1.802932 0.000000 6 C 1.471238 2.495171 2.156374 2.805319 3.484431 7 C 2.495169 3.017184 3.401425 2.819532 4.096358 8 H 2.156373 3.401425 2.351118 3.859049 4.283564 9 H 3.484431 4.096359 4.283566 3.857820 5.175085 10 H 2.805317 2.819532 3.859049 2.247732 3.857818 6 7 8 9 10 6 C 0.000000 7 C 1.336742 0.000000 8 H 1.091280 2.115641 0.000000 9 H 2.127788 1.079800 2.486302 0.000000 10 H 2.136085 1.080712 3.099608 1.802932 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 -0.735619 0.579544 0.000013 2 6 0 -1.508593 -0.511047 0.000030 3 1 0 -1.175559 1.578217 0.000012 4 1 0 -1.123866 -1.520961 0.000030 5 1 0 -2.587542 -0.468242 0.000046 6 6 0 0.735620 0.579545 -0.000013 7 6 0 1.508592 -0.511047 -0.000028 8 1 0 1.175559 1.578217 -0.000026 9 1 0 2.587543 -0.468244 -0.000049 10 1 0 1.123866 -1.520960 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6766761 5.8469517 4.5580313 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 70.6740511363 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\mp1614\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 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) = 0.469543480917E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.003472478 0.000407410 -0.000000365 2 6 0.000859586 -0.002313412 0.000000205 3 1 0.001601563 0.000778455 0.000000179 4 1 0.000058808 -0.000153014 -0.000000035 5 1 0.000203839 0.000114971 -0.000000016 6 6 -0.001814675 0.002989940 -0.000000396 7 6 0.002461578 0.000178418 0.000000308 8 1 -0.000041958 -0.001780897 0.000000194 9 1 -0.000019490 -0.000232553 -0.000000063 10 1 0.000163229 0.000010682 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472478 RMS 0.001199250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600637 RMS 0.000870328 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.20D-04 DEPred=-4.32D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.0985D-01 1.8176D-01 Trust test= 9.73D-01 RLast= 6.06D-02 DXMaxT set to 4.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01744 0.01744 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.21011 0.22000 Eigenvalues --- 0.31691 0.33873 0.33875 0.33875 0.33875 Eigenvalues --- 0.34697 0.39331 0.60481 0.70664 RFO step: Lambda=-6.98713901D-05 EMin= 2.36824096D-03 Quartic linear search produced a step of -0.01901. Iteration 1 RMS(Cart)= 0.00422350 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R2 2.06222 0.00146 -0.00008 0.00455 0.00447 2.06670 R3 2.78024 -0.00139 -0.00019 -0.00466 -0.00485 2.77539 R4 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 R5 2.04052 0.00021 0.00016 -0.00045 -0.00029 2.04023 R6 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R7 2.06222 0.00146 -0.00008 0.00456 0.00448 2.06670 R8 2.04053 0.00021 0.00016 -0.00045 -0.00029 2.04024 R9 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 A1 2.11006 -0.00081 0.00056 -0.00846 -0.00791 2.10215 A2 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A3 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A4 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A5 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A6 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 A7 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A8 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A9 2.11006 -0.00081 0.00056 -0.00847 -0.00791 2.10215 A10 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A11 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A12 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.014153 0.001800 NO RMS Displacement 0.004229 0.001200 NO Predicted change in Energy=-3.516706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.185465 0.411482 0.593706 2 6 0 2.686356 1.649678 0.593727 3 1 0 4.267128 0.250011 0.593709 4 1 0 1.629318 1.871595 0.593727 5 1 0 3.305498 2.534155 0.593747 6 6 0 2.391633 -0.824168 0.593681 7 6 0 1.058012 -0.884945 0.593669 8 1 0 2.988137 -1.740820 0.593674 9 1 0 0.510955 -1.815732 0.593651 10 1 0 0.416769 -0.015816 0.593676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335006 0.000000 3 H 1.093649 2.111376 0.000000 4 H 2.133899 1.080082 3.096381 0.000000 5 H 2.126064 1.079646 2.478315 1.802378 0.000000 6 C 1.468673 2.491341 2.161329 2.801476 3.480443 7 C 2.491341 3.012610 3.403903 2.815120 4.091630 8 H 2.161329 3.403902 2.366269 3.859525 4.286739 9 H 3.480443 4.091630 4.286739 3.853195 5.170202 10 H 2.801475 2.815120 3.859525 2.243345 3.853195 6 7 8 9 10 6 C 0.000000 7 C 1.335006 0.000000 8 H 1.093649 2.111375 0.000000 9 H 2.126064 1.079646 2.478315 0.000000 10 H 2.133899 1.080082 3.096381 1.802378 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 -0.734336 0.578835 0.000010 2 6 0 -1.506305 -0.510341 0.000031 3 1 0 -1.183134 1.576155 0.000013 4 1 0 -1.121673 -1.519616 0.000031 5 1 0 -2.585101 -0.467501 0.000051 6 6 0 0.734337 0.578835 -0.000015 7 6 0 1.506305 -0.510341 -0.000027 8 1 0 1.183134 1.576155 -0.000022 9 1 0 2.585101 -0.467502 -0.000045 10 1 0 1.121672 -1.519615 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7273795 5.8611986 4.5691532 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 70.7084217206 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\mp1614\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469168053628E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 -0.000332072 -0.000443901 0.000000084 2 6 -0.000080374 -0.000027461 0.000000048 3 1 0.000520943 0.000043959 -0.000000073 4 1 -0.000359927 0.000078743 -0.000000037 5 1 0.000233387 0.000320535 -0.000000032 6 6 0.000265490 0.000486738 0.000000158 7 6 -0.000008382 0.000084253 0.000000044 8 1 0.000176704 -0.000492243 -0.000000100 9 1 -0.000194419 -0.000345370 -0.000000042 10 1 -0.000221351 0.000294748 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520943 RMS 0.000242340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508957 RMS 0.000220067 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-05 DEPred=-3.52D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.0985D-01 5.5192D-02 Trust test= 1.07D+00 RLast= 1.84D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01732 0.01732 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11350 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.20641 0.22000 Eigenvalues --- 0.30977 0.33076 0.33875 0.33875 0.33875 Eigenvalues --- 0.33893 0.39642 0.60481 0.77387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.74229799D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07292 -0.07292 Iteration 1 RMS(Cart)= 0.00131321 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R2 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R3 2.77539 -0.00003 -0.00035 -0.00021 -0.00056 2.77483 R4 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 R5 2.04023 0.00040 -0.00002 0.00119 0.00117 2.04140 R6 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R7 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R8 2.04024 0.00040 -0.00002 0.00119 0.00117 2.04140 R9 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 A1 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A2 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A3 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A4 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A5 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A6 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 A7 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A8 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A9 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A10 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A11 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A12 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.003792 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.527309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.185899 0.411026 0.593708 2 6 0 2.685854 1.649186 0.593728 3 1 0 4.268792 0.251197 0.593707 4 1 0 1.628157 1.870612 0.593729 5 1 0 3.304828 2.534533 0.593745 6 6 0 2.392228 -0.824374 0.593683 7 6 0 1.058251 -0.884283 0.593669 8 1 0 2.987750 -1.742827 0.593675 9 1 0 0.510332 -1.815279 0.593649 10 1 0 0.417179 -0.014352 0.593674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.094624 2.111886 0.000000 4 H 2.134703 1.080627 3.097654 0.000000 5 H 2.126835 1.080264 2.478477 1.803335 0.000000 6 C 1.468376 2.490926 2.162948 2.801206 3.480675 7 C 2.490926 3.011238 3.405421 2.813227 4.090894 8 H 2.162948 3.405421 2.370064 3.860756 4.289097 9 H 3.480675 4.090894 4.289097 3.851666 5.170114 10 H 2.801206 2.813227 3.860756 2.240437 3.851666 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 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 -0.734188 0.579295 0.000011 2 6 0 -1.505619 -0.510649 0.000031 3 1 0 -1.185032 1.576762 0.000010 4 1 0 -1.120218 -1.520214 0.000032 5 1 0 -2.585057 -0.468422 0.000048 6 6 0 0.734188 0.579295 -0.000014 7 6 0 1.505619 -0.510649 -0.000028 8 1 0 1.185032 1.576762 -0.000022 9 1 0 2.585057 -0.468422 -0.000048 10 1 0 1.120218 -1.520214 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023024 5.8647896 4.5701143 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 70.7016129225 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\mp1614\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142166825E-01 A.U. after 9 cycles NFock= 8 Conv=0.18D-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 -0.000012122 0.000002906 -0.000000062 2 6 0.000026320 -0.000070674 -0.000000065 3 1 -0.000016416 0.000000428 0.000000053 4 1 -0.000054436 0.000005568 0.000000049 5 1 0.000037901 0.000032569 0.000000034 6 6 -0.000007734 0.000009831 -0.000000083 7 6 0.000075244 0.000005440 -0.000000086 8 1 -0.000007192 0.000014746 0.000000067 9 1 -0.000013872 -0.000048010 0.000000049 10 1 -0.000027694 0.000047196 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075244 RMS 0.000027817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054423 RMS 0.000021587 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.59D-06 DEPred=-2.53D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-03 DXNew= 8.0985D-01 1.3736D-02 Trust test= 1.02D+00 RLast= 4.58D-03 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01730 0.01730 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11323 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.20899 0.22000 Eigenvalues --- 0.30411 0.32387 0.33875 0.33875 0.33875 Eigenvalues --- 0.33884 0.39515 0.60481 0.79409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.61987651D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02579 -0.02640 0.00061 Iteration 1 RMS(Cart)= 0.00008395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R2 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R3 2.77483 -0.00003 -0.00001 -0.00005 -0.00006 2.77476 R4 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 R5 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R6 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R7 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R8 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R9 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 A1 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A2 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A3 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A4 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A5 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A6 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 A7 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A8 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A9 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A10 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A12 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.310522D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0806 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0803 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.3878 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2898 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.3224 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.8159 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.0495 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.1346 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9996 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9994 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0005 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) -180.0001 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.185899 0.411026 0.593708 2 6 0 2.685854 1.649186 0.593728 3 1 0 4.268792 0.251197 0.593707 4 1 0 1.628157 1.870612 0.593729 5 1 0 3.304828 2.534533 0.593745 6 6 0 2.392228 -0.824374 0.593683 7 6 0 1.058251 -0.884283 0.593669 8 1 0 2.987750 -1.742827 0.593675 9 1 0 0.510332 -1.815279 0.593649 10 1 0 0.417179 -0.014352 0.593674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.094624 2.111886 0.000000 4 H 2.134703 1.080627 3.097654 0.000000 5 H 2.126835 1.080264 2.478477 1.803335 0.000000 6 C 1.468376 2.490926 2.162948 2.801206 3.480675 7 C 2.490926 3.011238 3.405421 2.813227 4.090894 8 H 2.162948 3.405421 2.370064 3.860756 4.289097 9 H 3.480675 4.090894 4.289097 3.851666 5.170114 10 H 2.801206 2.813227 3.860756 2.240437 3.851666 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 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 -0.734188 0.579295 0.000011 2 6 0 -1.505619 -0.510649 0.000031 3 1 0 -1.185032 1.576762 0.000010 4 1 0 -1.120218 -1.520214 0.000032 5 1 0 -2.585057 -0.468422 0.000048 6 6 0 0.734188 0.579295 -0.000014 7 6 0 1.505619 -0.510649 -0.000028 8 1 0 1.185032 1.576762 -0.000022 9 1 0 2.585057 -0.468422 -0.000048 10 1 0 1.120218 -1.520214 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023024 5.8647896 4.5701143 ********************************************************************** 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 -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 1 1 C 1S 0.50456 0.32703 -0.29125 0.30673 0.01058 2 1PX 0.05708 -0.22294 -0.22193 -0.16551 0.30698 3 1PY -0.09627 -0.10781 -0.24408 0.13903 -0.30646 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 5 2 C 1S 0.37194 0.47545 0.36560 -0.23632 -0.05422 6 1PX 0.11229 0.02027 -0.09069 0.13515 0.36362 7 1PY 0.10743 0.10576 -0.14006 0.32954 -0.13850 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 H 1S 0.17937 0.14404 -0.20640 0.26395 -0.26158 10 4 H 1S 0.15112 0.16818 0.23399 -0.26251 0.14130 11 5 H 1S 0.12406 0.21223 0.21792 -0.19470 -0.26268 12 6 C 1S 0.50456 -0.32703 -0.29125 -0.30673 0.01058 13 1PX -0.05708 -0.22294 0.22193 -0.16551 -0.30698 14 1PY -0.09627 0.10781 -0.24408 -0.13903 -0.30646 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 7 C 1S 0.37194 -0.47545 0.36560 0.23632 -0.05422 17 1PX -0.11229 0.02027 0.09069 0.13515 -0.36362 18 1PY 0.10743 -0.10576 -0.14006 -0.32954 -0.13850 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 20 8 H 1S 0.17937 -0.14404 -0.20640 -0.26395 -0.26158 21 9 H 1S 0.12406 -0.21223 0.21792 0.19469 -0.26268 22 10 H 1S 0.15112 -0.16818 0.23399 0.26251 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 1 1 C 1S 0.01048 0.04937 -0.08355 0.05113 0.00000 2 1PX -0.29692 0.01395 -0.00453 0.42190 0.00001 3 1PY -0.31285 -0.28820 -0.35716 -0.14980 0.00001 4 1PZ 0.00001 0.00000 0.00001 0.00000 0.55578 5 2 C 1S -0.01534 0.04078 0.03632 -0.00191 0.00000 6 1PX 0.11859 0.49601 -0.11076 -0.32816 0.00001 7 1PY 0.44653 -0.03472 0.39251 0.12052 0.00000 8 1PZ -0.00001 -0.00001 0.00000 0.00001 0.43716 9 3 H 1S -0.11677 -0.16716 -0.31686 -0.23575 0.00001 10 4 H 1S -0.28165 0.15355 -0.28823 -0.20860 0.00000 11 5 H 1S -0.08489 -0.33749 0.11962 0.27502 0.00000 12 6 C 1S 0.01048 -0.04937 0.08355 0.05113 0.00000 13 1PX 0.29692 0.01395 -0.00453 -0.42190 0.00001 14 1PY -0.31285 0.28820 0.35716 -0.14980 0.00000 15 1PZ 0.00000 0.00000 0.00001 0.00001 0.55578 16 7 C 1S -0.01534 -0.04078 -0.03632 -0.00191 0.00000 17 1PX -0.11859 0.49601 -0.11076 0.32816 0.00000 18 1PY 0.44653 0.03472 -0.39251 0.12052 0.00000 19 1PZ 0.00000 -0.00001 0.00001 0.00000 0.43716 20 8 H 1S -0.11677 0.16716 0.31686 -0.23575 0.00000 21 9 H 1S -0.08489 0.33749 -0.11962 0.27502 0.00000 22 10 H 1S -0.28165 -0.15355 0.28824 -0.20860 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 0.27645 0.02221 2 1PX 0.00001 -0.00001 0.00001 0.58439 0.01555 3 1PY 0.00000 0.00000 0.00000 -0.02497 0.40278 4 1PZ 0.42472 -0.43716 0.56535 -0.00001 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.01004 0.09287 6 1PX 0.00001 0.00001 -0.00001 0.14121 0.02300 7 1PY 0.00000 0.00000 0.00000 -0.00649 0.32193 8 1PZ 0.56535 0.55578 -0.42472 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.05685 -0.39916 10 4 H 1S 0.00000 0.00000 0.00000 -0.09291 0.24178 11 5 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08037 12 6 C 1S 0.00000 0.00000 0.00000 -0.27645 0.02221 13 1PX -0.00001 -0.00001 -0.00001 0.58439 -0.01555 14 1PY 0.00000 0.00000 0.00000 0.02497 0.40278 15 1PZ -0.42472 -0.43716 -0.56535 -0.00001 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.01004 0.09287 17 1PX -0.00001 0.00001 0.00001 0.14121 -0.02300 18 1PY 0.00000 0.00000 0.00000 0.00649 0.32193 19 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.05685 -0.39916 21 9 H 1S 0.00000 0.00000 0.00000 -0.22248 -0.08037 22 10 H 1S 0.00000 0.00000 0.00000 0.09291 0.24178 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21593 0.23008 0.23273 1 1 C 1S -0.34850 0.29918 -0.25768 -0.01763 -0.04047 2 1PX 0.00631 -0.15515 0.16029 0.03848 -0.23889 3 1PY -0.22151 -0.31686 0.16318 0.14094 0.13344 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.13037 -0.16674 0.11892 0.42472 -0.19068 6 1PX 0.16647 -0.16548 0.44901 -0.05240 0.37592 7 1PY -0.08591 -0.42980 0.08734 -0.17545 -0.07567 8 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 9 3 H 1S 0.45316 -0.01837 0.10180 -0.07537 -0.15832 10 4 H 1S -0.26040 -0.21394 -0.18280 -0.39227 -0.05634 11 5 H 1S 0.06477 0.00056 0.33782 -0.32384 0.46027 12 6 C 1S 0.34850 -0.29918 -0.25767 -0.01763 0.04047 13 1PX 0.00631 -0.15516 -0.16029 -0.03848 -0.23889 14 1PY 0.22151 0.31686 0.16318 0.14094 -0.13344 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13037 0.16674 0.11891 0.42472 0.19068 17 1PX 0.16647 -0.16549 -0.44901 0.05240 0.37592 18 1PY 0.08591 0.42980 0.08734 -0.17545 0.07567 19 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 20 8 H 1S -0.45316 0.01837 0.10180 -0.07537 0.15831 21 9 H 1S -0.06477 -0.00055 0.33782 -0.32384 -0.46027 22 10 H 1S 0.26040 0.21393 -0.18281 -0.39227 0.05634 21 22 V V Eigenvalues -- 0.23403 0.24475 1 1 C 1S -0.30092 -0.02295 2 1PX 0.24429 -0.00028 3 1PY -0.09057 -0.30088 4 1PZ 0.00000 0.00000 5 2 C 1S 0.14717 -0.36586 6 1PX -0.14251 -0.08172 7 1PY 0.30610 0.16456 8 1PZ 0.00000 0.00000 9 3 H 1S 0.33498 0.21739 10 4 H 1S 0.18400 0.41324 11 5 H 1S -0.24460 0.15265 12 6 C 1S -0.30092 0.02295 13 1PX -0.24429 -0.00028 14 1PY -0.09057 0.30088 15 1PZ 0.00000 0.00000 16 7 C 1S 0.14718 0.36586 17 1PX 0.14251 -0.08172 18 1PY 0.30610 -0.16456 19 1PZ 0.00000 0.00000 20 8 H 1S 0.33498 -0.21739 21 9 H 1S -0.24460 -0.15265 22 10 H 1S 0.18400 -0.41324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX -0.01492 0.98043 3 1PY 0.06266 -0.03418 1.04931 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 C 1S 0.32467 -0.27857 -0.42437 0.00001 1.12014 6 1PX 0.30642 -0.10993 -0.34968 0.00002 -0.03679 7 1PY 0.41106 -0.33483 -0.37446 0.00002 -0.05115 8 1PZ -0.00001 0.00002 0.00002 0.96615 0.00000 9 3 H 1S 0.56171 -0.33147 0.73527 0.00000 -0.00909 10 4 H 1S 0.00424 0.01018 0.01693 0.00000 0.55320 11 5 H 1S -0.01490 -0.00205 0.01065 0.00000 0.55666 12 6 C 1S 0.26359 0.47551 -0.02934 -0.00001 -0.00325 13 1PX -0.47551 -0.67119 0.02867 0.00002 0.01264 14 1PY -0.02934 -0.02867 0.08300 0.00000 0.01100 15 1PZ 0.00001 0.00002 0.00000 0.25701 0.00000 16 7 C 1S -0.00325 -0.01264 0.01100 0.00000 -0.01940 17 1PX 0.02089 0.03207 0.00253 0.00000 0.01241 18 1PY 0.00643 -0.01330 0.00860 0.00000 0.00787 19 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 20 8 H 1S -0.02343 -0.02471 0.00522 0.00000 0.03979 21 9 H 1S 0.05298 0.07932 -0.00772 0.00000 0.00667 22 10 H 1S -0.02033 -0.02743 0.00067 0.00000 0.00204 6 7 8 9 10 6 1PX 1.10354 7 1PY -0.05242 1.07860 8 1PZ 0.00000 0.00000 1.02145 9 3 H 1S -0.00393 -0.02500 0.00000 0.86234 10 4 H 1S 0.31639 -0.74840 0.00000 0.08903 0.84849 11 5 H 1S -0.80864 0.06276 0.00001 -0.02249 -0.00067 12 6 C 1S -0.02089 0.00643 0.00000 -0.02343 -0.02033 13 1PX 0.03207 0.01330 0.00000 0.02471 0.02743 14 1PY -0.00253 0.00860 0.00000 0.00522 0.00067 15 1PZ 0.00000 0.00000 0.00571 0.00000 0.00000 16 7 C 1S -0.01241 0.00787 0.00000 0.03979 0.00204 17 1PX 0.00432 -0.00364 -0.00001 -0.03297 -0.01234 18 1PY 0.00364 -0.02159 0.00000 0.04040 0.00035 19 1PZ 0.00000 0.00000 -0.25701 0.00000 0.00000 20 8 H 1S 0.03297 0.04040 0.00000 -0.01268 0.00664 21 9 H 1S 0.00198 -0.00506 0.00000 -0.01326 -0.00268 22 10 H 1S 0.01234 0.00035 0.00000 0.00664 0.03308 11 12 13 14 15 11 5 H 1S 0.85174 12 6 C 1S 0.05298 1.10540 13 1PX -0.07932 0.01492 0.98043 14 1PY -0.00772 0.06266 0.03418 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.00667 0.32467 0.27857 -0.42437 0.00000 17 1PX -0.00198 -0.30642 -0.10993 0.34968 0.00002 18 1PY -0.00506 0.41106 0.33483 -0.37446 -0.00001 19 1PZ 0.00000 0.00001 0.00002 -0.00001 0.96615 20 8 H 1S -0.01326 0.56171 0.33147 0.73527 -0.00001 21 9 H 1S 0.00713 -0.01490 0.00205 0.01065 0.00000 22 10 H 1S -0.00268 0.00424 -0.01018 0.01693 0.00000 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.03679 1.10354 18 1PY -0.05115 0.05242 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S -0.00909 0.00393 -0.02500 0.00000 0.86234 21 9 H 1S 0.55666 0.80864 0.06276 -0.00001 -0.02249 22 10 H 1S 0.55320 -0.31639 -0.74840 0.00000 0.08903 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98043 3 1PY 0.00000 0.00000 1.04931 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12014 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10354 7 1PY 0.00000 1.07860 8 1PZ 0.00000 0.00000 1.02145 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85174 12 6 C 1S 0.00000 1.10540 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.00000 1.10354 18 1PY 0.00000 0.00000 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.85174 22 10 H 1S 0.00000 0.84849 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98043 3 1PY 1.04931 4 1PZ 0.97855 5 2 C 1S 1.12014 6 1PX 1.10354 7 1PY 1.07860 8 1PZ 1.02145 9 3 H 1S 0.86234 10 4 H 1S 0.84849 11 5 H 1S 0.85174 12 6 C 1S 1.10540 13 1PX 0.98043 14 1PY 1.04931 15 1PZ 0.97855 16 7 C 1S 1.12014 17 1PX 1.10354 18 1PY 1.07860 19 1PZ 1.02145 20 8 H 1S 0.86234 21 9 H 1S 0.85174 22 10 H 1S 0.84849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323743 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862338 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848488 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.113686 2 C -0.323743 3 H 0.137662 4 H 0.151512 5 H 0.148255 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023976 2 C -0.023976 6 C 0.023976 7 C -0.023976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070161292248D+01 E-N=-1.145179146626D+02 KE=-1.311522926336D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014461 2 O -0.940384 -0.918049 3 O -0.809692 -0.795615 4 O -0.676733 -0.666262 5 O -0.620610 -0.584014 6 O -0.550819 -0.482125 7 O -0.520899 -0.489637 8 O -0.456040 -0.443498 9 O -0.439396 -0.426613 10 O -0.437409 -0.402446 11 O -0.351683 -0.334894 12 V 0.011026 -0.246706 13 V 0.073950 -0.204913 14 V 0.161356 -0.165055 15 V 0.189891 -0.192017 16 V 0.213419 -0.227166 17 V 0.215568 -0.130085 18 V 0.215925 -0.165469 19 V 0.230080 -0.221601 20 V 0.232729 -0.178849 21 V 0.234035 -0.179242 22 V 0.244754 -0.191843 Total kinetic energy from orbitals=-1.311522926336D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|MP1614|17-Jan-2017|0 ||# opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ||Title Card Required||0,1|C,3.1858993787,0.4110259238,0.5937075766|C, 2.6858542352,1.6491855569,0.5937282541|H,4.2687919917,0.2511974626,0.5 937065441|H,1.62815669,1.8706124439,0.5937292016|H,3.3048278903,2.5345 334602,0.5937448082|C,2.3922283997,-0.8243740574,0.5936832442|C,1.0582 511308,-0.8842833817,0.5936689117|H,2.9877498529,-1.7428269226,0.59367 51483|H,0.5103318609,-1.8152794939,0.5936492994|H,0.4171791998,-0.0143 519318,0.5936741718||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|R MSD=1.796e-009|RMSF=2.782e-005|Dipole=0.0240396,-0.015444,-0.0000019|P G=C01 [X(C4H6)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 11:10:43 2017.