Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9748. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\bu tadiene_gfprint.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 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 -0.17822 0.16832 0. C 1.1477 0.16832 0. H -0.7718 1.09235 0. H -0.77183 -0.7557 -0.00002 H 1.74131 1.09233 0.00003 C 1.98003 -1.12738 -0.00003 C 1.67716 -2.41824 -0.00008 H 3.01521 -0.76052 -0.00001 H 2.44118 -3.2072 -0.00011 H 0.64198 -2.78509 -0.0001 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(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 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(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 134.0798 estimate D2E/DX2 ! ! A8 A(2,6,8) 103.2022 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(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0015 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9996 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9989 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,6,7,9) 179.9985 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -0.001 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 -0.178218 0.168317 0.000000 2 6 0 1.147698 0.168317 0.000000 3 1 0 -0.771803 1.092355 0.000000 4 1 0 -0.771834 -0.755697 -0.000022 5 1 0 1.741314 1.092331 0.000026 6 6 0 1.980029 -1.127378 -0.000027 7 6 0 1.677159 -2.418239 -0.000078 8 1 0 3.015209 -0.760523 -0.000012 9 1 0 2.441178 -3.207203 -0.000112 10 1 0 0.641978 -2.785095 -0.000096 --------------------------------------------------------------------- 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 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 3.183189 2.640190 4.280384 2.960002 3.511156 8 H 3.325766 2.085747 4.215995 3.787046 2.248527 9 H 4.272630 3.614862 5.367443 4.041451 4.356122 10 H 3.065185 2.996397 4.127153 2.473321 4.030257 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556022 -0.528365 -0.000028 2 6 0 0.808746 0.566912 -0.000028 3 1 0 2.653866 -0.497918 -0.000028 4 1 0 1.127295 -1.539491 -0.000006 5 1 0 1.237474 1.578037 -0.000054 6 6 0 -0.730662 0.524218 -0.000001 7 6 0 -1.626287 -0.453488 0.000050 8 1 0 -1.011039 1.586089 -0.000016 9 1 0 -2.708608 -0.267021 0.000084 10 1 0 -1.345909 -1.515359 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9406230 5.3075218 4.2736978 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.940455582129 -0.998465531929 -0.000053050912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.528309177629 1.071308530990 -0.000053050912 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 5.015080829179 -0.940927873295 -0.000053050912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.130277930665 -2.909215570349 -0.000011476937 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 2.338486829093 2.982058569410 -0.000102183791 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 -1.380750504519 0.990628677614 -0.000002708607 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 -3.073236222402 -0.856968199698 0.000093761912 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 -1.910587053278 2.997274317335 -0.000030109636 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 -5.118527069687 -0.504596449929 0.000158390545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.543399662993 -2.863613855029 0.000128721845 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 69.9314047100 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) = 0.550637004482E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0042 ********************************************************************** 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 -- -1.01578 -0.94166 -0.79813 -0.67178 -0.61029 Alpha occ. eigenvalues -- -0.54602 -0.52701 -0.45863 -0.43086 -0.42436 Alpha occ. eigenvalues -- -0.35749 Alpha virt. eigenvalues -- 0.01732 0.07258 0.14360 0.19239 0.21044 Alpha virt. eigenvalues -- 0.21549 0.21640 0.22724 0.22936 0.23198 Alpha virt. eigenvalues -- 0.24172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01578 -0.94166 -0.79813 -0.67178 -0.61029 1 1 C 1S 0.39934 -0.45131 0.37168 -0.23049 0.07292 2 1PX -0.10965 0.02743 0.09528 -0.09428 0.40980 3 1PY 0.11815 -0.10752 -0.13376 0.34737 0.07528 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.50708 -0.32486 -0.28413 0.31441 -0.05145 6 1PX -0.02876 -0.20317 0.22776 0.19135 0.27299 7 1PY -0.10391 0.11105 -0.24646 0.17503 0.30981 8 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 9 3 H 1S 0.13416 -0.19323 0.22202 -0.16859 0.30138 10 4 H 1S 0.15651 -0.15617 0.22506 -0.27584 -0.11241 11 5 H 1S 0.18430 -0.13454 -0.21076 0.29378 0.23378 12 6 C 1S 0.49149 0.34680 -0.29543 -0.30350 -0.01189 13 1PX 0.03415 -0.23611 -0.22603 0.10230 -0.28879 14 1PY -0.07459 -0.10382 -0.25072 -0.12128 0.32441 15 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 16 7 C 1S 0.35897 0.49854 0.34932 0.24239 0.02823 17 1PX 0.11564 0.05008 -0.09719 -0.19263 -0.32377 18 1PY 0.09732 0.10565 -0.12850 -0.29623 0.20988 19 1PZ -0.00001 0.00000 0.00001 0.00001 0.00001 20 8 H 1S 0.18893 0.13776 -0.24160 -0.22719 0.25599 21 9 H 1S 0.12047 0.21192 0.20200 0.20677 0.23961 22 10 H 1S 0.13833 0.17930 0.22087 0.25520 -0.16855 6 7 8 9 10 O O O O O Eigenvalues -- -0.54602 -0.52701 -0.45863 -0.43086 -0.42436 1 1 C 1S -0.02908 -0.02341 0.03076 -0.00001 0.02599 2 1PX -0.01510 0.46365 0.20908 0.00004 -0.30795 3 1PY 0.44164 -0.06890 0.41218 0.00001 -0.02265 4 1PZ -0.00001 0.00000 0.00000 0.45394 0.00006 5 2 C 1S 0.00196 -0.03763 -0.08086 0.00001 -0.08614 6 1PX 0.30593 -0.01887 -0.07907 -0.00005 0.42388 7 1PY -0.22943 0.33733 -0.37939 0.00000 0.03999 8 1PZ 0.00000 0.00000 0.00001 0.54908 0.00007 9 3 H 1S -0.02550 0.32001 0.18829 0.00003 -0.24918 10 4 H 1S -0.30007 -0.07504 -0.34188 -0.00002 0.14555 11 5 H 1S -0.07507 0.19858 -0.36292 -0.00002 0.12548 12 6 C 1S 0.03272 0.05625 0.09199 0.00000 -0.04788 13 1PX -0.31366 0.04326 0.12543 0.00007 -0.40967 14 1PY -0.32408 -0.22236 0.29744 -0.00003 0.29460 15 1PZ 0.00001 0.00000 -0.00001 0.54304 0.00008 16 7 C 1S -0.02839 0.01751 -0.02820 0.00000 -0.01484 17 1PX 0.26134 0.48527 -0.01134 -0.00002 0.26737 18 1PY 0.41464 -0.19618 -0.33632 0.00004 -0.23074 19 1PZ -0.00002 -0.00001 0.00001 0.44448 0.00006 20 8 H 1S -0.15588 -0.12029 0.25192 -0.00004 0.32029 21 9 H 1S -0.15258 -0.35363 -0.04926 0.00004 -0.26675 22 10 H 1S -0.26120 0.22006 0.22823 -0.00003 0.24630 11 12 13 14 15 O V V V V Eigenvalues -- -0.35749 0.01732 0.07258 0.14360 0.19239 1 1 C 1S 0.00000 0.00000 0.00000 0.00366 -0.03188 2 1PX 0.00000 0.00000 0.00000 0.10890 -0.10253 3 1PY 0.00000 0.00001 0.00001 -0.00412 -0.29053 4 1PZ -0.55092 0.55387 0.42856 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.30188 -0.08848 6 1PX -0.00001 -0.00001 -0.00001 0.58270 -0.08688 7 1PY -0.00001 -0.00001 -0.00001 0.00248 -0.38407 8 1PZ -0.43318 -0.45329 -0.55263 -0.00001 0.00001 9 3 H 1S 0.00000 0.00000 0.00000 -0.19324 0.15419 10 4 H 1S 0.00000 0.00000 0.00000 0.07530 -0.31765 11 5 H 1S 0.00000 0.00000 0.00000 0.02697 0.46151 12 6 C 1S 0.00000 0.00000 -0.00001 0.30856 -0.04279 13 1PX 0.00001 -0.00001 0.00001 0.55742 -0.09987 14 1PY 0.00001 -0.00001 0.00001 -0.15701 -0.34272 15 1PZ 0.43713 -0.44514 0.56204 0.00000 0.00001 16 7 C 1S 0.00000 0.00000 0.00000 -0.06571 -0.05147 17 1PX 0.00002 0.00002 -0.00001 0.06214 -0.06501 18 1PY 0.00001 0.00001 -0.00001 -0.08260 -0.29478 19 1PZ 0.56371 0.53816 -0.44166 -0.00001 0.00001 20 8 H 1S 0.00000 0.00000 0.00000 0.10306 0.34535 21 9 H 1S 0.00000 0.00000 0.00000 0.21880 0.03658 22 10 H 1S 0.00000 0.00000 0.00000 -0.09805 -0.24468 16 17 18 19 20 V V V V V Eigenvalues -- 0.21044 0.21549 0.21640 0.22724 0.22936 1 1 C 1S -0.07470 -0.10361 -0.03035 0.54553 -0.03677 2 1PX 0.00868 0.45600 -0.24291 0.11277 0.34548 3 1PY 0.20073 -0.42995 -0.14241 0.00959 0.17128 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.16986 0.45294 -0.03348 -0.16649 0.02854 6 1PX -0.06233 0.19555 0.00438 -0.21292 -0.19531 7 1PY 0.27908 -0.26329 -0.03891 0.14623 -0.19655 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 9 3 H 1S 0.04047 -0.32844 0.25959 -0.46721 -0.28394 10 4 H 1S 0.25702 -0.11591 -0.21172 -0.31469 0.27519 11 5 H 1S -0.35820 -0.18000 0.04532 0.07728 0.19375 12 6 C 1S -0.27945 -0.20769 -0.32994 -0.03430 0.02084 13 1PX -0.02279 0.05079 0.22753 -0.01015 -0.25733 14 1PY -0.25937 0.04301 0.26483 0.19426 -0.07104 15 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 16 7 C 1S 0.12324 0.14884 0.03451 0.21471 -0.43204 17 1PX 0.20490 0.02696 0.54269 0.18551 0.21785 18 1PY -0.25263 0.15385 0.29372 -0.16577 -0.05268 19 1PZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 20 8 H 1S 0.43665 0.14484 0.05774 -0.14545 -0.02542 21 9 H 1S 0.14973 -0.11704 0.41969 0.04522 0.48388 22 10 H 1S -0.40922 0.03544 0.10323 -0.31884 0.18731 21 22 V V Eigenvalues -- 0.23198 0.24172 1 1 C 1S 0.09666 0.33270 2 1PX 0.10471 -0.12310 3 1PY 0.29069 -0.12753 4 1PZ 0.00000 0.00001 5 2 C 1S -0.27533 0.03605 6 1PX -0.20563 -0.00332 7 1PY -0.07469 0.34016 8 1PZ 0.00001 -0.00001 9 3 H 1S -0.16881 -0.10055 10 4 H 1S 0.19308 -0.36753 11 5 H 1S 0.28572 -0.26155 12 6 C 1S -0.33897 -0.00305 13 1PX 0.26418 -0.05136 14 1PY -0.11844 -0.36460 15 1PZ -0.00001 0.00001 16 7 C 1S 0.17791 -0.35914 17 1PX -0.10066 -0.14149 18 1PY 0.37027 0.13947 19 1PZ -0.00001 0.00000 20 8 H 1S 0.36414 0.25637 21 9 H 1S -0.26852 0.08902 22 10 H 1S 0.20446 0.38678 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12550 2 1PX 0.03775 1.10485 3 1PY -0.05545 0.04798 1.07990 4 1PZ 0.00000 0.00000 0.00000 1.01914 5 2 C 1S 0.32676 -0.30033 0.42054 0.00000 1.12054 6 1PX 0.28158 -0.09464 0.33844 0.00001 0.00802 7 1PY -0.42564 0.33929 -0.37795 0.00001 0.06888 8 1PZ 0.00000 0.00001 0.00001 0.97579 0.00000 9 3 H 1S 0.55340 0.81080 0.04199 0.00000 -0.01330 10 4 H 1S 0.55152 -0.33324 -0.74134 0.00001 0.00509 11 5 H 1S -0.01010 0.00562 -0.03037 0.00000 0.57660 12 6 C 1S -0.00329 0.02156 0.00711 0.00000 0.24066 13 1PX -0.01426 0.03485 -0.01415 0.00000 0.45633 14 1PY 0.01386 -0.00183 0.01259 0.00000 -0.05875 15 1PZ 0.00000 0.00000 0.00000 0.01137 -0.00001 16 7 C 1S -0.01291 0.00706 0.00675 0.00000 -0.00316 17 1PX -0.00823 0.00251 0.00248 -0.00001 -0.02757 18 1PY 0.00639 -0.00511 -0.01307 -0.00001 0.00573 19 1PZ 0.00000 0.00000 0.00000 -0.21758 0.00000 20 8 H 1S 0.03586 -0.02601 0.03241 0.00000 -0.01729 21 9 H 1S 0.00325 0.00148 -0.00597 0.00000 0.05500 22 10 H 1S 0.00235 -0.00899 0.00291 0.00000 -0.02082 6 7 8 9 10 6 1PX 0.96999 7 1PY 0.02552 1.04492 8 1PZ 0.00000 0.00000 0.97827 9 3 H 1S 0.00326 0.01228 0.00000 0.84896 10 4 H 1S -0.01327 0.01376 0.00000 -0.00646 0.84399 11 5 H 1S 0.29847 0.73723 -0.00002 -0.01857 0.09014 12 6 C 1S -0.46364 -0.04380 0.00001 0.05467 -0.02227 13 1PX -0.68820 -0.04609 0.00001 0.08656 -0.03209 14 1PY 0.07579 0.07115 0.00000 -0.01537 0.00046 15 1PZ 0.00002 0.00000 0.21764 0.00000 0.00000 16 7 C 1S 0.01792 0.01133 0.00000 0.00348 0.00319 17 1PX 0.04829 0.00442 0.00000 -0.00195 0.01178 18 1PY 0.01284 0.00706 0.00000 -0.00376 -0.00074 19 1PZ 0.00000 0.00000 -0.00026 0.00000 0.00000 20 8 H 1S 0.01677 0.01434 0.00000 -0.01270 0.00773 21 9 H 1S -0.08943 -0.00921 0.00000 0.01067 -0.00483 22 10 H 1S 0.03002 0.00194 0.00000 -0.00437 0.02320 11 12 13 14 15 11 5 H 1S 0.85993 12 6 C 1S -0.03287 1.11270 13 1PX -0.03310 -0.00522 0.97137 14 1PY 0.00493 0.04899 -0.03761 1.05777 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97193 16 7 C 1S 0.03450 0.34078 -0.31112 -0.38761 0.00002 17 1PX 0.03437 0.37446 -0.16809 -0.37666 0.00005 18 1PY 0.03172 0.38498 -0.33938 -0.28153 0.00004 19 1PZ 0.00000 -0.00002 0.00004 0.00004 0.97556 20 8 H 1S -0.00624 0.54777 -0.24911 0.77866 -0.00001 21 9 H 1S -0.01297 -0.01845 -0.00793 0.01172 0.00000 22 10 H 1S 0.00355 0.00499 0.01285 0.01245 0.00000 16 17 18 19 20 16 7 C 1S 1.12221 17 1PX -0.05175 1.08532 18 1PY -0.05092 -0.05316 1.09142 19 1PZ 0.00000 0.00000 0.00000 1.03066 20 8 H 1S -0.01056 -0.00644 -0.02930 0.00000 0.87000 21 9 H 1S 0.55967 -0.78948 0.16285 0.00002 -0.02803 22 10 H 1S 0.54895 0.22142 -0.78403 0.00001 0.09395 21 22 21 9 H 1S 0.84463 22 10 H 1S -0.00649 0.84600 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12550 2 1PX 0.00000 1.10485 3 1PY 0.00000 0.00000 1.07990 4 1PZ 0.00000 0.00000 0.00000 1.01914 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12054 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 0.96999 7 1PY 0.00000 1.04492 8 1PZ 0.00000 0.00000 0.97827 9 3 H 1S 0.00000 0.00000 0.00000 0.84896 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84399 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 0.85993 12 6 C 1S 0.00000 1.11270 13 1PX 0.00000 0.00000 0.97137 14 1PY 0.00000 0.00000 0.00000 1.05777 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97193 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 1.12221 17 1PX 0.00000 1.08532 18 1PY 0.00000 0.00000 1.09142 19 1PZ 0.00000 0.00000 0.00000 1.03066 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87000 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 0.84463 22 10 H 1S 0.00000 0.84600 Gross orbital populations: 1 1 1 C 1S 1.12550 2 1PX 1.10485 3 1PY 1.07990 4 1PZ 1.01914 5 2 C 1S 1.12054 6 1PX 0.96999 7 1PY 1.04492 8 1PZ 0.97827 9 3 H 1S 0.84896 10 4 H 1S 0.84399 11 5 H 1S 0.85993 12 6 C 1S 1.11270 13 1PX 0.97137 14 1PY 1.05777 15 1PZ 0.97193 16 7 C 1S 1.12221 17 1PX 1.08532 18 1PY 1.09142 19 1PZ 1.03066 20 8 H 1S 0.87000 21 9 H 1S 0.84463 22 10 H 1S 0.84600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329387 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113713 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848956 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859930 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113777 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 4.329603 0.000000 0.000000 0.000000 8 H 0.000000 0.870005 0.000000 0.000000 9 H 0.000000 0.000000 0.844632 0.000000 10 H 0.000000 0.000000 0.000000 0.846005 Mulliken charges: 1 1 C -0.329387 2 C -0.113713 3 H 0.151044 4 H 0.156008 5 H 0.140070 6 C -0.113777 7 C -0.329603 8 H 0.129995 9 H 0.155368 10 H 0.153995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022335 2 C 0.026357 6 C 0.016218 7 C -0.020240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.1307 Z= 0.0000 Tot= 0.1473 N-N= 6.993140470998D+01 E-N=-1.131484985932D+02 KE=-1.304017167436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015778 -0.997862 2 O -0.941663 -0.918185 3 O -0.798131 -0.786235 4 O -0.671779 -0.662553 5 O -0.610292 -0.576140 6 O -0.546016 -0.482210 7 O -0.527011 -0.496837 8 O -0.458629 -0.447995 9 O -0.430861 -0.397174 10 O -0.424359 -0.415840 11 O -0.357487 -0.339054 12 V 0.017325 -0.243487 13 V 0.072576 -0.206757 14 V 0.143604 -0.184326 15 V 0.192394 -0.204135 16 V 0.210440 -0.217281 17 V 0.215493 -0.152894 18 V 0.216399 -0.155958 19 V 0.227242 -0.209441 20 V 0.229357 -0.190842 21 V 0.231978 -0.178293 22 V 0.241718 -0.183144 Total kinetic energy from orbitals=-1.304017167436D+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 -0.012546360 0.000819526 -0.000001953 2 6 0.014879496 -0.039625661 0.000000478 3 1 0.003321596 -0.008556589 0.000000805 4 1 0.003110386 0.008413493 0.000000512 5 1 -0.001809543 -0.006557617 -0.000000534 6 6 -0.001631815 0.049380264 0.000000191 7 6 -0.011535621 -0.001480846 -0.000000501 8 1 0.004677687 -0.010026070 0.000000091 9 1 -0.007328206 0.006483419 0.000000772 10 1 0.008862380 0.001150081 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.049380264 RMS 0.012955054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042046972 RMS 0.010155746 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 0.01858 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=-1.27152225D-02 EMin= 2.36824049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09556499 RMS(Int)= 0.00195168 Iteration 2 RMS(Cart)= 0.00285467 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00611 0.00000 0.00990 0.00990 2.51552 R2 2.07542 -0.00899 0.00000 -0.02559 -0.02559 2.04983 R3 2.07542 -0.00876 0.00000 -0.02492 -0.02492 2.05049 R4 2.07542 -0.00650 0.00000 -0.01848 -0.01848 2.05694 R5 2.91018 -0.04205 0.00000 -0.14114 -0.14114 2.76904 R6 2.50562 -0.00371 0.00000 -0.00600 -0.00600 2.49962 R7 2.07542 0.00106 0.00000 0.00302 0.00302 2.07843 R8 2.07542 -0.00976 0.00000 -0.02776 -0.02776 2.04767 R9 2.07542 -0.00874 0.00000 -0.02486 -0.02486 2.05056 A1 2.14180 0.00120 0.00000 0.00693 0.00693 2.14872 A2 2.14183 0.00141 0.00000 0.00814 0.00814 2.14997 A3 1.99956 -0.00260 0.00000 -0.01506 -0.01506 1.98449 A4 2.14183 0.00076 0.00000 0.00642 0.00642 2.14825 A5 2.14180 0.00267 0.00000 0.01146 0.01146 2.15326 A6 1.99956 -0.00343 0.00000 -0.01788 -0.01788 1.98167 A7 2.34013 -0.02468 0.00000 -0.10605 -0.10605 2.23409 A8 1.80122 0.02377 0.00000 0.11919 0.11919 1.92041 A9 2.14183 0.00091 0.00000 -0.01314 -0.01314 2.12869 A10 2.14180 -0.00025 0.00000 -0.00147 -0.00147 2.14032 A11 2.14183 0.00207 0.00000 0.01201 0.01201 2.15384 A12 1.99956 -0.00182 0.00000 -0.01054 -0.01054 1.98902 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.042047 0.000450 NO RMS Force 0.010156 0.000300 NO Maximum Displacement 0.275683 0.001800 NO RMS Displacement 0.096318 0.001200 NO Predicted change in Energy=-6.674128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154632 0.094295 -0.000007 2 6 0 1.175960 0.133039 -0.000004 3 1 0 -0.773398 0.985224 0.000007 4 1 0 -0.721845 -0.830721 -0.000026 5 1 0 1.743358 1.061939 0.000023 6 6 0 2.017279 -1.066677 -0.000030 7 6 0 1.631529 -2.331920 -0.000078 8 1 0 3.079615 -0.781839 -0.000009 9 1 0 2.334005 -3.156947 -0.000101 10 1 0 0.590841 -2.639210 -0.000095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331156 0.000000 3 H 1.084724 2.127490 0.000000 4 H 1.085074 2.128496 1.816677 0.000000 5 H 2.130423 1.088484 2.517925 3.107956 0.000000 6 C 2.462733 1.465311 3.463838 2.749268 2.146168 7 C 3.012788 2.506704 4.097209 2.791410 3.395701 8 H 3.350815 2.112085 4.238893 3.801774 2.277081 9 H 4.094373 3.487846 5.178179 3.840514 4.260031 10 H 2.833334 2.833324 3.872683 2.234676 3.876441 6 7 8 9 10 6 C 0.000000 7 C 1.322741 0.000000 8 H 1.099859 2.121251 0.000000 9 H 2.114130 1.083578 2.489392 0.000000 10 H 2.123107 1.085108 3.105450 1.818426 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 1.495191 -0.519566 -0.000023 2 6 0 0.746996 0.581424 -0.000027 3 1 0 2.579720 -0.499011 -0.000038 4 1 0 1.077901 -1.521193 -0.000005 5 1 0 1.167325 1.585476 -0.000054 6 6 0 -0.718162 0.560305 0.000000 7 6 0 -1.517485 -0.493605 0.000048 8 1 0 -1.109754 1.588092 -0.000022 9 1 0 -2.597654 -0.407711 0.000071 10 1 0 -1.156771 -1.517003 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9515264 5.8773832 4.5898306 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 70.8003982036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\butadiene_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000000 0.000000 -0.010755 Ang= -1.23 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) = 0.479660907345E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007139839 0.003811330 0.000000024 2 6 -0.002356235 -0.004681688 0.000000300 3 1 0.000701700 -0.002142383 0.000000113 4 1 0.000106126 0.002224689 -0.000000126 5 1 -0.001813915 0.003501650 -0.000000193 6 6 0.014268927 0.016889932 0.000000448 7 6 -0.005584110 -0.013143113 -0.000000172 8 1 0.001591467 -0.005794155 -0.000000195 9 1 -0.001776860 0.000068457 0.000000049 10 1 0.002002741 -0.000734719 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.016889932 RMS 0.005339106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014771718 RMS 0.004063805 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.10D-03 DEPred=-6.67D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6938D-01 Trust test= 1.06D+00 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01780 0.01797 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12905 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16214 0.19885 0.22247 Eigenvalues --- 0.33243 0.33313 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.36260 0.60280 0.65310 RFO step: Lambda=-1.93666335D-03 EMin= 2.36824049D-03 Quartic linear search produced a step of 0.05620. Iteration 1 RMS(Cart)= 0.02749278 RMS(Int)= 0.00048012 Iteration 2 RMS(Cart)= 0.00059085 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51552 0.00622 0.00056 0.01169 0.01225 2.52777 R2 2.04983 -0.00216 -0.00144 -0.00887 -0.01031 2.03952 R3 2.05049 -0.00195 -0.00140 -0.00817 -0.00957 2.04092 R4 2.05694 0.00204 -0.00104 0.00475 0.00371 2.06064 R5 2.76904 0.00825 -0.00793 0.01852 0.01059 2.77963 R6 2.49962 0.01477 -0.00034 0.02514 0.02480 2.52442 R7 2.07843 0.00004 0.00017 0.00037 0.00054 2.07897 R8 2.04767 -0.00120 -0.00156 -0.00610 -0.00766 2.04001 R9 2.05056 -0.00171 -0.00140 -0.00742 -0.00882 2.04174 A1 2.14872 0.00015 0.00039 0.00149 0.00188 2.15060 A2 2.14997 0.00102 0.00046 0.00728 0.00774 2.15770 A3 1.98449 -0.00117 -0.00085 -0.00877 -0.00961 1.97488 A4 2.14825 -0.00602 0.00036 -0.03428 -0.03392 2.11433 A5 2.15326 0.00511 0.00064 0.02518 0.02583 2.17909 A6 1.98167 0.00092 -0.00100 0.00910 0.00809 1.98977 A7 2.23409 -0.00604 -0.00596 -0.03718 -0.04314 2.19094 A8 1.92041 0.00926 0.00670 0.06417 0.07087 1.99128 A9 2.12869 -0.00322 -0.00074 -0.02699 -0.02773 2.10096 A10 2.14032 0.00092 -0.00008 0.00586 0.00578 2.14610 A11 2.15384 0.00085 0.00067 0.00640 0.00707 2.16092 A12 1.98902 -0.00176 -0.00059 -0.01226 -0.01285 1.97617 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.014772 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.081290 0.001800 NO RMS Displacement 0.027345 0.001200 NO Predicted change in Energy=-1.029781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163273 0.090807 -0.000007 2 6 0 1.173835 0.128438 -0.000004 3 1 0 -0.779728 0.976699 0.000010 4 1 0 -0.735836 -0.824941 -0.000026 5 1 0 1.711294 1.077231 0.000018 6 6 0 2.048038 -1.054508 -0.000030 7 6 0 1.635155 -2.324964 -0.000078 8 1 0 3.122631 -0.818779 -0.000007 9 1 0 2.315019 -3.163512 -0.000098 10 1 0 0.595576 -2.619288 -0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337637 0.000000 3 H 1.079269 2.129778 0.000000 4 H 1.080010 2.134425 1.802174 0.000000 5 H 2.118262 1.090445 2.493050 3.099468 0.000000 6 C 2.490310 1.470915 3.481676 2.793323 2.158172 7 C 3.011692 2.496396 4.090555 2.805649 3.403047 8 H 3.409474 2.166801 4.295597 3.858472 2.363625 9 H 4.090541 3.484140 5.169024 3.844038 4.283501 10 H 2.814333 2.807914 3.850012 2.234355 3.861228 6 7 8 9 10 6 C 0.000000 7 C 1.335863 0.000000 8 H 1.100145 2.116879 0.000000 9 H 2.125836 1.079527 2.479922 0.000000 10 H 2.134990 1.080440 3.102876 1.803514 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 1.505318 -0.512553 -0.000024 2 6 0 0.737508 0.582774 -0.000027 3 1 0 2.584049 -0.478472 -0.000041 4 1 0 1.112253 -1.518496 -0.000005 5 1 0 1.178039 1.580273 -0.000049 6 6 0 -0.733400 0.578220 0.000000 7 6 0 -1.506375 -0.511294 0.000047 8 1 0 -1.185587 1.581139 -0.000023 9 1 0 -2.584961 -0.466241 0.000068 10 1 0 -1.122101 -1.521088 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6220962 5.8629917 4.5651039 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 70.6781896352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\butadiene_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005270 Ang= -0.60 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) = 0.469651287704E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.003646548 0.000526219 0.000000074 2 6 -0.002516078 -0.004035509 -0.000000226 3 1 0.000020097 0.000443190 0.000000074 4 1 -0.000232881 -0.000278586 -0.000000060 5 1 -0.000146196 0.001847200 0.000000026 6 6 0.001537651 0.000918020 0.000000200 7 6 0.000291791 0.001760377 0.000000024 8 1 -0.002690826 -0.000785323 -0.000000108 9 1 0.000175814 -0.000368685 0.000000040 10 1 -0.000085920 -0.000026901 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035509 RMS 0.001346301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003451839 RMS 0.000967534 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= -1.00D-03 DEPred=-1.03D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1700D-01 Trust test= 9.72D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01733 0.01745 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16345 0.19799 0.22311 Eigenvalues --- 0.33125 0.33480 0.33875 0.33875 0.33875 Eigenvalues --- 0.34925 0.36333 0.61042 0.69220 RFO step: Lambda=-8.78961530D-05 EMin= 2.36824049D-03 Quartic linear search produced a step of 0.00764. Iteration 1 RMS(Cart)= 0.00414459 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00001777 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 2.52777 -0.00345 0.00009 -0.00519 -0.00510 2.52267 R2 2.03952 0.00035 -0.00008 0.00049 0.00041 2.03993 R3 2.04092 0.00036 -0.00007 0.00055 0.00047 2.04140 R4 2.06064 0.00154 0.00003 0.00476 0.00479 2.06543 R5 2.77963 -0.00166 0.00008 -0.00577 -0.00568 2.77394 R6 2.52442 -0.00142 0.00019 -0.00118 -0.00099 2.52342 R7 2.07897 -0.00280 0.00000 -0.00839 -0.00839 2.07058 R8 2.04001 0.00040 -0.00006 0.00075 0.00069 2.04070 R9 2.04174 0.00009 -0.00007 -0.00023 -0.00029 2.04144 A1 2.15060 -0.00040 0.00001 -0.00245 -0.00243 2.14817 A2 2.15770 0.00025 0.00006 0.00200 0.00206 2.15976 A3 1.97488 0.00015 -0.00007 0.00045 0.00038 1.97526 A4 2.11433 -0.00143 -0.00026 -0.01016 -0.01042 2.10391 A5 2.17909 0.00072 0.00020 0.00465 0.00485 2.18394 A6 1.98977 0.00071 0.00006 0.00551 0.00557 1.99534 A7 2.19094 -0.00036 -0.00033 -0.00402 -0.00435 2.18659 A8 1.99128 0.00038 0.00054 0.00584 0.00638 1.99765 A9 2.10096 -0.00002 -0.00021 -0.00181 -0.00202 2.09894 A10 2.14610 0.00013 0.00004 0.00110 0.00115 2.14725 A11 2.16092 -0.00006 0.00005 -0.00002 0.00003 2.16095 A12 1.97617 -0.00007 -0.00010 -0.00108 -0.00118 1.97499 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.003452 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.014082 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy=-4.397930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160868 0.088716 -0.000005 2 6 0 1.173598 0.124210 -0.000006 3 1 0 -0.773917 0.977232 0.000012 4 1 0 -0.736860 -0.825176 -0.000022 5 1 0 1.703842 1.079954 0.000013 6 6 0 2.049913 -1.053425 -0.000029 7 6 0 1.635864 -2.322949 -0.000079 8 1 0 3.120886 -0.821933 -0.000003 9 1 0 2.314117 -3.163270 -0.000096 10 1 0 0.596137 -2.616177 -0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334938 0.000000 3 H 1.079486 2.126138 0.000000 4 H 1.080261 2.133350 1.802789 0.000000 5 H 2.111800 1.092981 2.479887 3.096215 0.000000 6 C 2.488381 1.467907 3.478158 2.796105 2.161267 7 C 3.007386 2.490436 4.086347 2.805912 3.403582 8 H 3.405758 2.164974 4.290277 3.857747 2.371748 9 H 4.086681 3.479699 5.165240 3.843845 4.286886 10 H 2.808826 2.800568 3.845730 2.232615 3.858549 6 7 8 9 10 6 C 0.000000 7 C 1.335338 0.000000 8 H 1.095706 2.111478 0.000000 9 H 2.126323 1.079892 2.476436 0.000000 10 H 2.134399 1.080284 3.097365 1.802988 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 1.503442 -0.511207 -0.000025 2 6 0 0.734782 0.580225 -0.000025 3 1 0 2.582220 -0.472123 -0.000043 4 1 0 1.114569 -1.519047 -0.000009 5 1 0 1.184548 1.576377 -0.000044 6 6 0 -0.733124 0.579578 -0.000001 7 6 0 -1.503945 -0.510818 0.000048 8 1 0 -1.187200 1.576767 -0.000028 9 1 0 -2.583020 -0.468819 0.000065 10 1 0 -1.118045 -1.519825 0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6822965 5.8774986 4.5768489 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 70.7214003986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\butadiene_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469189335262E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000264093 0.000061707 0.000000034 2 6 0.000258717 -0.000545341 0.000000048 3 1 -0.000266582 0.000369730 0.000000010 4 1 -0.000262447 -0.000214819 -0.000000025 5 1 0.000246281 0.000737370 -0.000000039 6 6 0.000876096 -0.000381624 -0.000000006 7 6 0.000070339 0.000166516 -0.000000027 8 1 -0.000569181 0.000111874 0.000000004 9 1 0.000135100 -0.000212007 0.000000020 10 1 -0.000224231 -0.000093405 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876096 RMS 0.000303841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787082 RMS 0.000287161 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= -4.62D-05 DEPred=-4.40D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9513D-02 Trust test= 1.05D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01727 0.01733 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11869 0.15523 0.16000 Eigenvalues --- 0.16000 0.16012 0.16161 0.19505 0.21798 Eigenvalues --- 0.30194 0.33405 0.33543 0.33875 0.33875 Eigenvalues --- 0.33977 0.36571 0.62868 0.76540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.64171921D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05077 -0.05077 Iteration 1 RMS(Cart)= 0.00261722 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000282 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 2.52267 0.00079 -0.00026 0.00113 0.00088 2.52354 R2 2.03993 0.00046 0.00002 0.00139 0.00141 2.04134 R3 2.04140 0.00032 0.00002 0.00098 0.00100 2.04240 R4 2.06543 0.00076 0.00024 0.00240 0.00264 2.06808 R5 2.77394 0.00050 -0.00029 0.00103 0.00074 2.77468 R6 2.52342 0.00014 -0.00005 0.00001 -0.00004 2.52338 R7 2.07058 -0.00053 -0.00043 -0.00189 -0.00232 2.06826 R8 2.04070 0.00025 0.00004 0.00074 0.00077 2.04147 R9 2.04144 0.00024 -0.00001 0.00070 0.00069 2.04213 A1 2.14817 -0.00006 -0.00012 -0.00045 -0.00058 2.14759 A2 2.15976 0.00014 0.00010 0.00095 0.00106 2.16082 A3 1.97526 -0.00008 0.00002 -0.00050 -0.00048 1.97478 A4 2.10391 -0.00036 -0.00053 -0.00204 -0.00257 2.10134 A5 2.18394 0.00044 0.00025 0.00207 0.00231 2.18625 A6 1.99534 -0.00007 0.00028 -0.00003 0.00026 1.99560 A7 2.18659 0.00020 -0.00022 0.00071 0.00049 2.18708 A8 1.99765 -0.00034 0.00032 -0.00184 -0.00152 1.99614 A9 2.09894 0.00014 -0.00010 0.00113 0.00103 2.09997 A10 2.14725 0.00002 0.00006 0.00011 0.00017 2.14741 A11 2.16095 0.00002 0.00000 0.00013 0.00013 2.16108 A12 1.97499 -0.00004 -0.00006 -0.00024 -0.00030 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D6 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 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 0.000787 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007298 0.001800 NO RMS Displacement 0.002618 0.001200 NO Predicted change in Energy=-4.274626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161821 0.089885 -0.000003 2 6 0 1.173171 0.122962 -0.000007 3 1 0 -0.773160 0.980483 0.000012 4 1 0 -0.740722 -0.822794 -0.000014 5 1 0 1.703374 1.080328 0.000005 6 6 0 2.050300 -1.054554 -0.000028 7 6 0 1.637505 -2.324462 -0.000081 8 1 0 3.119606 -0.821168 0.000005 9 1 0 2.316701 -3.164548 -0.000094 10 1 0 0.597757 -2.618949 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335402 0.000000 3 H 1.080231 2.126863 0.000000 4 H 1.080791 2.134816 1.803569 0.000000 5 H 2.111855 1.094379 2.478546 3.097657 0.000000 6 C 2.490627 1.468298 3.480417 2.800628 2.162887 7 C 3.011087 2.491082 4.090717 2.812644 3.405427 8 H 3.405552 2.163329 4.289473 3.860328 2.370949 9 H 4.090771 3.480716 5.169964 3.851187 4.288956 10 H 2.813315 2.801638 3.851665 2.240022 3.860964 6 7 8 9 10 6 C 0.000000 7 C 1.335315 0.000000 8 H 1.094478 2.111046 0.000000 9 H 2.126745 1.080302 2.477113 0.000000 10 H 2.134763 1.080647 3.097053 1.803454 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 1.505493 -0.510745 -0.000028 2 6 0 0.734333 0.579489 -0.000023 3 1 0 2.584910 -0.468801 -0.000043 4 1 0 1.119561 -1.520282 -0.000017 5 1 0 1.185195 1.576680 -0.000036 6 6 0 -0.733965 0.579231 -0.000003 7 6 0 -1.505594 -0.510565 0.000051 8 1 0 -1.185754 1.576112 -0.000035 9 1 0 -2.585054 -0.467916 0.000064 10 1 0 -1.120461 -1.520253 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7024553 5.8652277 4.5703878 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 70.7025095981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\butadiene_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 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) = 0.469144006474E-01 A.U. after 9 cycles NFock= 8 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 0.000126579 -0.000046350 0.000000015 2 6 -0.000163004 -0.000123588 -0.000000067 3 1 -0.000029739 0.000045990 0.000000010 4 1 0.000010896 0.000029316 0.000000014 5 1 0.000049801 0.000074915 -0.000000010 6 6 0.000030093 -0.000095755 0.000000061 7 6 -0.000056531 0.000023435 -0.000000003 8 1 0.000054365 0.000130618 0.000000014 9 1 0.000017027 -0.000027775 -0.000000010 10 1 -0.000039485 -0.000010804 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163004 RMS 0.000060183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142356 RMS 0.000046776 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= -4.53D-06 DEPred=-4.27D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-03 DXNew= 8.4853D-01 1.7795D-02 Trust test= 1.06D+00 RLast= 5.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01729 0.01730 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11982 0.13858 0.16000 Eigenvalues --- 0.16002 0.16016 0.16190 0.18937 0.22072 Eigenvalues --- 0.30371 0.33367 0.33795 0.33875 0.33958 Eigenvalues --- 0.34882 0.36791 0.64100 0.78162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.51931480D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06425 -0.06313 -0.00113 Iteration 1 RMS(Cart)= 0.00036272 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52354 -0.00011 0.00005 -0.00024 -0.00019 2.52335 R2 2.04134 0.00005 0.00009 0.00014 0.00023 2.04157 R3 2.04240 -0.00003 0.00006 -0.00012 -0.00005 2.04235 R4 2.06808 0.00009 0.00018 0.00022 0.00039 2.06847 R5 2.77468 -0.00001 0.00004 -0.00005 0.00000 2.77468 R6 2.52338 0.00004 0.00000 0.00006 0.00006 2.52344 R7 2.06826 0.00008 -0.00016 0.00030 0.00014 2.06840 R8 2.04147 0.00003 0.00005 0.00009 0.00014 2.04161 R9 2.04213 0.00004 0.00004 0.00012 0.00016 2.04229 A1 2.14759 -0.00001 -0.00004 -0.00004 -0.00007 2.14751 A2 2.16082 0.00001 0.00007 0.00003 0.00010 2.16092 A3 1.97478 0.00000 -0.00003 0.00000 -0.00003 1.97475 A4 2.10134 -0.00002 -0.00018 -0.00004 -0.00022 2.10112 A5 2.18625 0.00006 0.00015 0.00022 0.00037 2.18663 A6 1.99560 -0.00004 0.00002 -0.00018 -0.00016 1.99544 A7 2.18708 -0.00004 0.00003 -0.00020 -0.00018 2.18690 A8 1.99614 -0.00010 -0.00009 -0.00066 -0.00076 1.99538 A9 2.09997 0.00014 0.00006 0.00087 0.00093 2.10090 A10 2.14741 0.00001 0.00001 0.00004 0.00005 2.14746 A11 2.16108 0.00000 0.00001 -0.00003 -0.00002 2.16106 A12 1.97469 0.00000 -0.00002 -0.00001 -0.00003 1.97466 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D6 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D7 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 0.00003 0.00000 0.00000 0.00001 0.00001 0.00005 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 0.000142 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.722753D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0808 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0944 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0945 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.0478 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8057 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1465 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3977 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2631 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 114.3393 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.3104 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3701 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 120.3195 -DE/DX = 0.0001 ! ! A10 A(6,7,9) 123.0378 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8209 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1413 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0019 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9981 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9981 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0019 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161821 0.089885 -0.000003 2 6 0 1.173171 0.122962 -0.000007 3 1 0 -0.773160 0.980483 0.000012 4 1 0 -0.740722 -0.822794 -0.000014 5 1 0 1.703374 1.080328 0.000005 6 6 0 2.050300 -1.054554 -0.000028 7 6 0 1.637505 -2.324462 -0.000081 8 1 0 3.119606 -0.821168 0.000005 9 1 0 2.316701 -3.164548 -0.000094 10 1 0 0.597757 -2.618949 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335402 0.000000 3 H 1.080231 2.126863 0.000000 4 H 1.080791 2.134816 1.803569 0.000000 5 H 2.111855 1.094379 2.478546 3.097657 0.000000 6 C 2.490627 1.468298 3.480417 2.800628 2.162887 7 C 3.011087 2.491082 4.090717 2.812644 3.405427 8 H 3.405552 2.163329 4.289473 3.860328 2.370949 9 H 4.090771 3.480716 5.169964 3.851187 4.288956 10 H 2.813315 2.801638 3.851665 2.240022 3.860964 6 7 8 9 10 6 C 0.000000 7 C 1.335315 0.000000 8 H 1.094478 2.111046 0.000000 9 H 2.126745 1.080302 2.477113 0.000000 10 H 2.134763 1.080647 3.097053 1.803454 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 1.505493 -0.510745 -0.000028 2 6 0 0.734333 0.579489 -0.000023 3 1 0 2.584910 -0.468801 -0.000043 4 1 0 1.119561 -1.520282 -0.000017 5 1 0 1.185195 1.576680 -0.000036 6 6 0 -0.733965 0.579231 -0.000003 7 6 0 -1.505594 -0.510565 0.000051 8 1 0 -1.185754 1.576112 -0.000035 9 1 0 -2.585054 -0.467916 0.000064 10 1 0 -1.120461 -1.520253 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7024553 5.8652277 4.5703878 ********************************************************************** 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 -- -1.03449 -0.94040 -0.80967 -0.67675 -0.62065 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45604 -0.43944 -0.43741 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01101 0.07395 0.16138 0.18989 0.21345 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23005 0.23274 0.23407 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03449 -0.94040 -0.80967 -0.67675 -0.62065 1 1 C 1S 0.37181 0.47540 0.36580 0.23637 0.05423 2 1PX -0.11226 -0.02028 0.09068 0.13498 0.36360 3 1PY 0.10745 0.10584 -0.14006 -0.32932 0.13847 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 C 1S 0.50450 0.32725 -0.29122 -0.30663 -0.01049 6 1PX -0.05716 0.22282 0.22194 -0.16546 0.30714 7 1PY -0.09626 -0.10778 -0.24414 -0.13917 0.30639 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 H 1S 0.12400 0.21220 0.21804 0.19469 0.26264 10 4 H 1S 0.15106 0.16809 0.23404 0.26234 -0.14136 11 5 H 1S 0.17938 0.14418 -0.20643 -0.26402 0.26162 12 6 C 1S 0.50468 -0.32689 -0.29122 0.30666 -0.01072 13 1PX 0.05701 0.22314 -0.22187 -0.16552 -0.30714 14 1PY -0.09624 0.10774 -0.24403 0.13908 0.30636 15 1PZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 16 7 C 1S 0.37198 -0.47539 0.36552 -0.23654 0.05412 17 1PX 0.11230 -0.02023 -0.09066 0.13521 -0.36350 18 1PY 0.10747 -0.10578 -0.14005 0.32957 0.13869 19 1PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 20 8 H 1S 0.17946 -0.14417 -0.20625 0.26402 0.26157 21 9 H 1S 0.12409 -0.21223 0.21782 -0.19476 0.26257 22 10 H 1S 0.15110 -0.16813 0.23397 -0.26267 -0.14138 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45604 -0.43944 -0.43741 1 1 C 1S -0.01539 -0.04082 0.03626 -0.00200 0.00000 2 1PX -0.11879 0.49589 0.11138 0.32816 0.00000 3 1PY 0.44672 0.03467 0.39262 0.11992 0.00002 4 1PZ 0.00000 0.00000 -0.00002 0.00000 0.43709 5 2 C 1S 0.01054 -0.04940 -0.08336 0.05117 0.00000 6 1PX 0.29693 0.01413 0.00379 -0.42183 0.00001 7 1PY -0.31316 0.28809 -0.35721 -0.14916 -0.00002 8 1PZ 0.00000 0.00001 -0.00002 0.00001 0.55576 9 3 H 1S -0.08515 0.33738 0.12000 0.27490 0.00000 10 4 H 1S -0.28167 -0.15362 -0.28853 -0.20832 -0.00001 11 5 H 1S -0.11690 0.16712 -0.31705 -0.23520 -0.00002 12 6 C 1S 0.01031 0.04948 0.08360 0.05109 0.00000 13 1PX -0.29674 0.01373 0.00522 0.42184 0.00001 14 1PY -0.31282 -0.28830 0.35707 -0.15031 0.00004 15 1PZ 0.00001 0.00002 -0.00004 0.00000 0.55584 16 7 C 1S -0.01532 0.04081 -0.03637 -0.00174 0.00000 17 1PX 0.11862 0.49616 0.11009 -0.32823 0.00001 18 1PY 0.44623 -0.03462 -0.39255 0.12123 0.00000 19 1PZ -0.00002 0.00000 0.00000 0.00000 0.43719 20 8 H 1S -0.11664 -0.16711 0.31649 -0.23629 0.00002 21 9 H 1S -0.08480 -0.33760 -0.11922 0.27520 0.00000 22 10 H 1S -0.28152 0.15344 0.28803 -0.20898 0.00001 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01101 0.07395 0.16138 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 0.00989 0.09294 2 1PX 0.00001 0.00001 0.00000 0.14132 -0.02321 3 1PY 0.00000 0.00000 0.00000 0.00637 0.32222 4 1PZ 0.56537 0.55587 0.42463 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.27637 0.02168 6 1PX 0.00001 -0.00001 -0.00001 0.58451 -0.01587 7 1PY 0.00000 0.00000 0.00000 0.02479 0.40248 8 1PZ 0.42477 -0.43720 -0.56530 -0.00001 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.22244 -0.08010 10 4 H 1S 0.00000 0.00000 0.00000 0.09298 0.24178 11 5 H 1S 0.00000 0.00000 0.00000 -0.05679 -0.39844 12 6 C 1S 0.00000 0.00000 0.00000 0.27677 0.02180 13 1PX -0.00001 -0.00001 0.00001 0.58420 0.01573 14 1PY -0.00001 -0.00002 0.00002 -0.02466 0.40316 15 1PZ -0.42464 -0.43708 0.56541 -0.00001 -0.00002 16 7 C 1S 0.00000 0.00000 0.00000 -0.01021 0.09318 17 1PX -0.00001 0.00001 0.00000 0.14115 0.02344 18 1PY -0.00002 0.00002 -0.00001 -0.00656 0.32242 19 1PZ -0.56533 0.55572 -0.42478 0.00000 -0.00001 20 8 H 1S 0.00000 0.00000 0.00000 0.05652 -0.39911 21 9 H 1S 0.00000 0.00000 0.00000 0.22254 -0.08027 22 10 H 1S 0.00000 0.00000 0.00000 -0.09272 0.24181 16 17 18 19 20 V V V V V Eigenvalues -- 0.21345 0.21556 0.21592 0.23005 0.23274 1 1 C 1S 0.13040 0.17059 0.11408 0.42462 -0.19151 2 1PX -0.16759 -0.17856 -0.44330 0.05271 -0.37677 3 1PY -0.08844 0.43204 0.07527 -0.17563 -0.07695 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 5 2 C 1S -0.34785 -0.30841 -0.24770 -0.01679 -0.03892 6 1PX -0.00611 -0.15959 -0.15576 -0.03804 0.24003 7 1PY -0.22245 0.32003 0.15507 0.14152 0.13400 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.06601 0.00912 0.33698 -0.32415 0.46165 10 4 H 1S -0.26319 0.20776 -0.18830 -0.39210 -0.05711 11 5 H 1S 0.45338 0.02393 0.09952 -0.07654 -0.16014 12 6 C 1S 0.34560 0.29369 -0.26687 -0.01724 0.04134 13 1PX -0.00487 -0.15035 0.16421 0.03795 0.23804 14 1PY 0.22359 -0.31113 0.17085 0.14052 -0.13257 15 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 16 7 C 1S -0.12849 -0.16412 0.12375 0.42427 0.19068 17 1PX -0.16427 -0.15436 0.45457 -0.05229 -0.37452 18 1PY 0.08866 -0.42619 0.09782 -0.17614 0.07429 19 1PZ 0.00000 0.00002 -0.00001 0.00001 0.00000 20 8 H 1S -0.45220 -0.01778 0.10398 -0.07539 0.15697 21 9 H 1S -0.06425 0.00926 0.33859 -0.32335 -0.45892 22 10 H 1S 0.26071 -0.21697 -0.17857 -0.39263 0.05469 21 22 V V Eigenvalues -- 0.23407 0.24474 1 1 C 1S 0.14671 0.36544 2 1PX 0.14068 -0.08186 3 1PY 0.30484 -0.16435 4 1PZ 0.00000 0.00000 5 2 C 1S -0.30110 0.02323 6 1PX -0.24302 0.00005 7 1PY -0.09006 0.30118 8 1PZ 0.00000 0.00000 9 3 H 1S -0.24252 -0.15237 10 4 H 1S 0.18264 -0.41282 11 5 H 1S 0.33438 -0.21796 12 6 C 1S -0.30133 -0.02301 13 1PX 0.24605 -0.00001 14 1PY -0.09088 -0.30102 15 1PZ 0.00000 0.00001 16 7 C 1S 0.14890 -0.36585 17 1PX -0.14362 -0.08186 18 1PY 0.30648 0.16474 19 1PZ -0.00001 -0.00001 20 8 H 1S 0.33622 0.21760 21 9 H 1S -0.24678 0.15246 22 10 H 1S 0.18349 0.41344 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.03677 1.10355 3 1PY -0.05118 0.05239 1.07856 4 1PZ 0.00000 0.00000 0.00000 1.02139 5 2 C 1S 0.32462 -0.30626 0.41112 0.00000 1.10535 6 1PX 0.27849 -0.10981 0.33482 0.00001 0.01498 7 1PY -0.42442 0.34959 -0.37469 0.00000 0.06267 8 1PZ 0.00000 0.00001 0.00000 0.96614 0.00000 9 3 H 1S 0.55670 0.80864 0.06248 -0.00001 -0.01490 10 4 H 1S 0.55318 -0.31670 -0.74828 0.00001 0.00424 11 5 H 1S -0.00908 0.00393 -0.02500 0.00000 0.56183 12 6 C 1S -0.00327 0.02089 0.00643 0.00000 0.26367 13 1PX -0.01262 0.03202 -0.01329 0.00000 0.47544 14 1PY 0.01098 0.00258 0.00859 0.00000 -0.02919 15 1PZ 0.00000 0.00000 0.00000 0.00574 -0.00001 16 7 C 1S -0.01942 0.01242 0.00787 0.00000 -0.00324 17 1PX -0.01242 0.00433 0.00363 -0.00001 -0.02089 18 1PY 0.00787 -0.00364 -0.02162 -0.00001 0.00643 19 1PZ 0.00000 0.00000 0.00000 -0.25707 0.00000 20 8 H 1S 0.03980 -0.03298 0.04042 0.00000 -0.02344 21 9 H 1S 0.00667 -0.00199 -0.00507 0.00000 0.05296 22 10 H 1S 0.00203 -0.01233 0.00036 0.00000 -0.02030 6 7 8 9 10 6 1PX 0.98040 7 1PY 0.03418 1.04929 8 1PZ 0.00000 0.00000 0.97859 9 3 H 1S 0.00204 0.01066 0.00000 0.85175 10 4 H 1S -0.01018 0.01694 0.00000 -0.00072 0.84847 11 5 H 1S 0.33152 0.73517 -0.00001 -0.02246 0.08901 12 6 C 1S -0.47565 -0.02934 0.00001 0.05298 -0.02034 13 1PX -0.67114 -0.02869 0.00001 0.07929 -0.02743 14 1PY 0.02846 0.08303 0.00000 -0.00769 0.00066 15 1PZ 0.00001 0.00000 0.25707 0.00000 0.00000 16 7 C 1S 0.01264 0.01100 0.00000 0.00668 0.00205 17 1PX 0.03208 -0.00252 0.00000 0.00199 0.01236 18 1PY 0.01330 0.00860 0.00000 -0.00506 0.00033 19 1PZ 0.00000 0.00000 0.00567 0.00000 0.00000 20 8 H 1S 0.02475 0.00518 0.00000 -0.01327 0.00665 21 9 H 1S -0.07931 -0.00772 0.00000 0.00712 -0.00269 22 10 H 1S 0.02739 0.00068 0.00000 -0.00268 0.03311 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02342 1.10536 13 1PX -0.02469 -0.01484 0.98044 14 1PY 0.00523 0.06264 -0.03419 1.04937 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.03979 0.32461 -0.27851 -0.42446 0.00002 17 1PX 0.03298 0.30651 -0.11001 -0.34985 0.00003 18 1PY 0.04041 0.41090 -0.33470 -0.37447 0.00006 19 1PZ -0.00001 -0.00002 0.00003 0.00006 0.96614 20 8 H 1S -0.01270 0.56167 -0.33185 0.73514 -0.00002 21 9 H 1S -0.01325 -0.01492 -0.00205 0.01063 0.00000 22 10 H 1S 0.00662 0.00427 0.01015 0.01698 0.00000 16 17 18 19 20 16 7 C 1S 1.12016 17 1PX -0.03681 1.10351 18 1PY -0.05113 -0.05240 1.07865 19 1PZ 0.00000 0.00000 0.00000 1.02147 20 8 H 1S -0.00904 -0.00393 -0.02488 0.00000 0.86237 21 9 H 1S 0.55666 -0.80862 0.06303 0.00001 -0.02250 22 10 H 1S 0.55319 0.31615 -0.74851 0.00003 0.08901 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00069 0.84850 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.00000 1.10355 3 1PY 0.00000 0.00000 1.07856 4 1PZ 0.00000 0.00000 0.00000 1.02139 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10535 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 0.98040 7 1PY 0.00000 1.04929 8 1PZ 0.00000 0.00000 0.97859 9 3 H 1S 0.00000 0.00000 0.00000 0.85175 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.86233 12 6 C 1S 0.00000 1.10536 13 1PX 0.00000 0.00000 0.98044 14 1PY 0.00000 0.00000 0.00000 1.04937 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 1.12016 17 1PX 0.00000 1.10351 18 1PY 0.00000 0.00000 1.07865 19 1PZ 0.00000 0.00000 0.00000 1.02147 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86237 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 0.84850 Gross orbital populations: 1 1 1 C 1S 1.12019 2 1PX 1.10355 3 1PY 1.07856 4 1PZ 1.02139 5 2 C 1S 1.10535 6 1PX 0.98040 7 1PY 1.04929 8 1PZ 0.97859 9 3 H 1S 0.85175 10 4 H 1S 0.84847 11 5 H 1S 0.86233 12 6 C 1S 1.10536 13 1PX 0.98044 14 1PY 1.04937 15 1PZ 0.97855 16 7 C 1S 1.12016 17 1PX 1.10351 18 1PY 1.07865 19 1PZ 1.02147 20 8 H 1S 0.86237 21 9 H 1S 0.85174 22 10 H 1S 0.84850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113633 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851752 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848465 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862332 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113714 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 4.323790 0.000000 0.000000 0.000000 8 H 0.000000 0.862372 0.000000 0.000000 9 H 0.000000 0.000000 0.851743 0.000000 10 H 0.000000 0.000000 0.000000 0.848497 Mulliken charges: 1 1 C -0.323702 2 C -0.113633 3 H 0.148248 4 H 0.151535 5 H 0.137668 6 C -0.113714 7 C -0.323790 8 H 0.137628 9 H 0.148257 10 H 0.151503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023919 2 C 0.024035 6 C 0.023914 7 C -0.024030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0720 Z= 0.0000 Tot= 0.0720 N-N= 7.070250959806D+01 E-N=-1.145194368387D+02 KE=-1.311532472774D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034494 -1.014488 2 O -0.940396 -0.918055 3 O -0.809666 -0.795591 4 O -0.676751 -0.666298 5 O -0.620655 -0.584043 6 O -0.550792 -0.482095 7 O -0.520896 -0.489627 8 O -0.456038 -0.443479 9 O -0.439441 -0.426651 10 O -0.437414 -0.402449 11 O -0.351672 -0.334887 12 V 0.011012 -0.246713 13 V 0.073945 -0.204914 14 V 0.161376 -0.165036 15 V 0.189894 -0.191886 16 V 0.213450 -0.227016 17 V 0.215556 -0.130233 18 V 0.215924 -0.165555 19 V 0.230050 -0.221605 20 V 0.232735 -0.178886 21 V 0.234069 -0.179248 22 V 0.244737 -0.191825 Total kinetic energy from orbitals=-1.311532472774D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H6|VRT114|22-Nov-2016|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,-0.1618214929,0.0898849776,-0.0000030004| C,1.1731705465,0.1229619967,-0.0000073591|H,-0.7731602075,0.9804829299 ,0.0000121833|H,-0.7407218932,-0.8227942352,-0.0000138144|H,1.70337438 49,1.0803282405,0.0000051576|C,2.050300494,-1.0545537002,-0.0000275583 |C,1.6375047686,-2.3244617327,-0.0000810438|H,3.1196059908,-0.82116791 35,0.0000047946|H,2.3167007796,-3.1645480744,-0.0000944137|H,0.5977571 192,-2.6189489587,-0.0001154958||Version=EM64W-G09RevD.01|State=1-A|HF =0.0469144|RMSD=4.356e-009|RMSF=6.018e-005|Dipole=0.0228138,0.0168078, 0.0000007|PG=C01 [X(C4H6)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:11:16 2016.