Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5348. 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 25-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\B utadiene\Min\Butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60213 -0.43141 0.06929 C -0.71944 0.54319 -0.15224 C 0.71881 0.53599 0.15511 C 1.61863 -0.42562 -0.05392 H -2.65088 -0.34745 -0.17509 H -1.08534 1.47013 -0.60316 H 2.66332 -0.3248 0.20123 H 1.37804 -1.38007 -0.50113 H -1.34224 -1.38052 0.51705 H 1.08822 1.46066 0.6078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 estimate D2E/DX2 ! ! R2 R(1,5) 1.0801 estimate D2E/DX2 ! ! R3 R(1,9) 1.0811 estimate D2E/DX2 ! ! R4 R(2,3) 1.4707 estimate D2E/DX2 ! ! R5 R(2,6) 1.0938 estimate D2E/DX2 ! ! R6 R(3,4) 1.3334 estimate D2E/DX2 ! ! R7 R(3,10) 1.0938 estimate D2E/DX2 ! ! R8 R(4,7) 1.0801 estimate D2E/DX2 ! ! R9 R(4,8) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.2526 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.4579 estimate D2E/DX2 ! ! A3 A(5,1,9) 113.2881 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.52 estimate D2E/DX2 ! ! A5 A(1,2,6) 117.8035 estimate D2E/DX2 ! ! A6 A(3,2,6) 114.6723 estimate D2E/DX2 ! ! A7 A(2,3,4) 129.1 estimate D2E/DX2 ! ! A8 A(2,3,10) 114.3691 estimate D2E/DX2 ! ! A9 A(4,3,10) 116.5268 estimate D2E/DX2 ! ! A10 A(3,4,7) 123.2525 estimate D2E/DX2 ! ! A11 A(3,4,8) 123.458 estimate D2E/DX2 ! ! A12 A(7,4,8) 113.2883 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.2707 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.0661 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.2796 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -179.4841 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 44.5752 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -136.192 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -136.1991 estimate D2E/DX2 ! ! D8 D(6,2,3,10) 43.0337 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 179.279 estimate D2E/DX2 ! ! D10 D(2,3,4,8) -0.2821 estimate D2E/DX2 ! ! D11 D(10,3,4,7) 0.0601 estimate D2E/DX2 ! ! D12 D(10,3,4,8) -179.501 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 -1.602131 -0.431409 0.069295 2 6 0 -0.719444 0.543194 -0.152240 3 6 0 0.718811 0.535988 0.155110 4 6 0 1.618625 -0.425622 -0.053918 5 1 0 -2.650881 -0.347445 -0.175094 6 1 0 -1.085338 1.470126 -0.603162 7 1 0 2.663318 -0.324797 0.201234 8 1 0 1.378040 -1.380065 -0.501127 9 1 0 -1.342244 -1.380520 0.517054 10 1 0 1.088223 1.460664 0.607798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333441 0.000000 3 C 2.515948 1.470746 0.000000 4 C 3.223118 2.532754 1.333436 0.000000 5 H 1.080117 2.127019 3.499188 4.271941 0.000000 6 H 2.082092 1.093806 2.168535 3.347678 2.436747 7 H 4.268820 3.510189 2.127012 1.080116 5.327555 8 H 3.179112 2.867069 2.129903 1.081129 4.171907 9 H 1.081130 2.129908 2.837596 3.163002 1.805227 10 H 3.332856 2.164964 1.093809 2.068157 4.226474 6 7 8 9 10 6 H 0.000000 7 H 4.233346 0.000000 8 H 3.768585 1.805226 0.000000 9 H 3.073608 4.154373 2.904589 0.000000 10 H 2.488148 2.415386 3.063242 3.740017 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 -1.605239 -0.460502 0.092214 2 6 0 -0.727477 0.515888 -0.140729 3 6 0 0.716389 0.507922 0.139060 4 6 0 1.612574 -0.451929 -0.092435 5 1 0 -2.658510 -0.375874 -0.131638 6 1 0 -1.102423 1.445060 -0.579439 7 1 0 2.661893 -0.351833 0.143279 8 1 0 1.364016 -1.404041 -0.540252 9 1 0 -1.336328 -1.411905 0.529663 10 1 0 1.093871 1.430322 0.589730 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3096678 5.2109868 4.4055199 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.033461531179 -0.870223061412 0.174258414211 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 -1.374732456271 0.974886449730 -0.265939175296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.353778581150 0.959833222252 0.262786074242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.047323442374 -0.854021720660 -0.174677764880 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.023856532644 -0.710299378507 -0.248759228452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.083277836780 2.730767554930 -1.094980696070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 5.030248280665 -0.664867779489 0.270757825899 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.577616176027 -2.653253033743 -1.020929072731 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 -2.525294210506 -2.668113740683 1.000917094353 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 2.067115906787 2.702917038037 1.114428787335 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 70.2624054344 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) = 0.480868742717E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0037 ********************************************************************** 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 -- -1.02900 -0.94966 -0.80256 -0.68293 -0.61400 Alpha occ. eigenvalues -- -0.54363 -0.54005 -0.46877 -0.43689 -0.41236 Alpha occ. eigenvalues -- -0.35943 Alpha virt. eigenvalues -- 0.01836 0.06386 0.16009 0.19322 0.20988 Alpha virt. eigenvalues -- 0.21400 0.21833 0.23279 0.23423 0.23598 Alpha virt. eigenvalues -- 0.24128 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02900 -0.94966 -0.80256 -0.68293 -0.61400 1 1 C 1S 0.36736 -0.47296 0.37957 -0.22892 -0.02942 2 1PX 0.11735 -0.03967 -0.11544 0.14463 0.33385 3 1PY 0.10059 -0.09520 -0.12221 0.29732 -0.16638 4 1PZ -0.02096 0.02618 0.01664 -0.11266 0.09591 5 2 C 1S 0.51100 -0.32612 -0.28170 0.30289 0.01392 6 1PX 0.04368 0.22873 -0.24879 -0.14623 0.28650 7 1PY -0.08055 0.09568 -0.22008 0.13601 -0.31802 8 1PZ 0.03474 -0.01079 0.01073 -0.12325 0.11394 9 3 C 1S 0.51141 0.32504 -0.28178 -0.30172 0.01497 10 1PX -0.04283 0.23508 0.24793 -0.14019 -0.28691 11 1PY -0.07702 -0.09391 -0.21887 -0.13098 -0.31755 12 1PZ -0.03354 -0.00979 -0.01107 -0.12346 -0.11947 13 4 C 1S 0.36486 0.47693 0.37471 0.23297 -0.02468 14 1PX -0.11800 -0.04119 0.11492 0.15514 -0.32520 15 1PY 0.09886 0.09460 -0.12049 -0.29451 -0.17684 16 1PZ 0.02117 0.02655 -0.01680 -0.11310 -0.10248 17 5 H 1S 0.12479 -0.20624 0.23298 -0.17353 -0.24427 18 6 H 1S 0.18841 -0.14276 -0.18878 0.27343 -0.26608 19 7 H 1S 0.12436 0.20833 0.22917 0.17813 -0.23925 20 8 H 1S 0.13984 0.17577 0.22562 0.27354 0.15993 21 9 H 1S 0.14153 -0.17396 0.22745 -0.27178 0.15463 22 10 H 1S 0.19020 0.14467 -0.18759 -0.26929 -0.26725 6 7 8 9 10 O O O O O Eigenvalues -- -0.54363 -0.54005 -0.46877 -0.43689 -0.41236 1 1 C 1S -0.02026 0.00870 0.02257 -0.00467 -0.04679 2 1PX 0.17637 0.46549 -0.16261 -0.29384 -0.13703 3 1PY 0.38774 0.04015 0.39677 0.14039 0.04990 4 1PZ -0.16141 0.14608 -0.04486 -0.16082 0.42755 5 2 C 1S 0.00197 0.05732 -0.07697 0.05167 0.03335 6 1PX -0.32869 -0.05777 -0.05744 0.38087 -0.05887 7 1PY -0.28422 -0.25252 -0.20348 -0.18259 0.32849 8 1PZ -0.01497 0.23001 0.28997 0.07192 0.38067 9 3 C 1S 0.00798 -0.06008 0.07849 0.05458 -0.02921 10 1PX 0.33122 -0.02790 -0.07635 -0.37289 -0.08312 11 1PY -0.30597 0.21695 0.20106 -0.17286 -0.34540 12 1PZ -0.00896 0.23231 0.28638 -0.11403 0.37211 13 4 C 1S -0.01930 -0.01042 -0.02405 -0.00348 0.04637 14 1PX -0.23494 0.44899 -0.14057 0.29659 -0.12438 15 1PY 0.37776 0.01043 -0.39654 0.16001 -0.04659 16 1PZ 0.14293 0.17003 -0.04856 0.13862 0.43610 17 5 H 1S -0.09315 -0.33509 0.16599 0.27245 0.01323 18 6 H 1S -0.09506 -0.17526 -0.26433 -0.23565 0.15364 19 7 H 1S -0.13030 0.32850 -0.15507 0.27506 0.00322 20 8 H 1S -0.25063 -0.12455 0.29424 -0.22693 -0.07204 21 9 H 1S -0.26699 0.09262 -0.29986 -0.22409 0.05793 22 10 H 1S -0.10990 0.16078 0.25800 -0.23869 -0.16883 11 12 13 14 15 O V V V V Eigenvalues -- -0.35943 0.01836 0.06386 0.16009 0.19322 1 1 C 1S 0.02101 0.02524 0.03432 -0.02279 -0.10195 2 1PX -0.06691 -0.06478 0.10155 0.12171 -0.04398 3 1PY 0.23505 0.22676 -0.13086 -0.02426 -0.29081 4 1PZ 0.49290 0.48483 -0.41110 0.03765 0.07835 5 2 C 1S -0.00253 -0.01122 -0.00542 0.30048 -0.02184 6 1PX -0.05621 0.07595 -0.07847 0.56520 -0.05162 7 1PY 0.10412 -0.16582 0.21419 -0.04685 -0.35409 8 1PZ 0.42200 -0.41744 0.49478 0.10987 0.20500 9 3 C 1S -0.00333 0.01104 -0.00696 -0.30752 -0.01562 10 1PX 0.05824 0.07847 0.08225 0.55607 0.07663 11 1PY 0.10666 0.17023 0.22042 0.05756 -0.36280 12 1PZ -0.42082 -0.41413 -0.49265 0.12088 -0.20720 13 4 C 1S 0.02127 -0.02510 0.03418 0.03321 -0.11099 14 1PX 0.06885 -0.06601 -0.10408 0.11288 0.06746 15 1PY 0.24227 -0.23122 -0.13632 0.03664 -0.30044 16 1PZ -0.48932 0.48059 0.41046 0.04000 -0.08190 17 5 H 1S -0.00291 -0.00772 -0.00922 0.22132 0.09311 18 6 H 1S -0.06611 -0.04834 -0.06378 0.04459 0.39701 19 7 H 1S -0.00175 0.00699 -0.00897 -0.22341 0.08338 20 8 H 1S -0.01708 -0.00031 0.00096 0.09051 -0.22685 21 9 H 1S -0.01536 0.00090 0.00134 -0.09037 -0.22873 22 10 H 1S -0.06852 0.04917 -0.06409 -0.05412 0.39357 16 17 18 19 20 V V V V V Eigenvalues -- 0.20988 0.21400 0.21833 0.23279 0.23423 1 1 C 1S 0.00635 -0.20515 -0.05308 -0.24739 0.41882 2 1PX 0.03346 -0.31070 -0.43898 0.35700 0.00054 3 1PY 0.30700 -0.25215 -0.05472 -0.12036 -0.07018 4 1PZ -0.13720 0.05052 -0.06514 0.10879 0.03578 5 2 C 1S 0.08609 0.45298 0.21898 0.01316 -0.14613 6 1PX 0.12062 -0.16213 -0.14928 -0.25810 0.10721 7 1PY 0.36744 -0.11166 -0.12294 0.12243 0.11183 8 1PZ -0.08248 0.00136 0.04139 -0.08489 -0.04677 9 3 C 1S -0.08274 -0.42149 0.25551 0.04576 -0.14242 10 1PX 0.12194 -0.14005 0.16804 -0.20224 -0.18522 11 1PY -0.36039 0.08658 -0.13278 -0.13536 0.07066 12 1PZ -0.08243 -0.00776 -0.04109 -0.08890 0.01899 13 4 C 1S -0.01058 0.19063 -0.06471 0.11497 0.47931 14 1PX 0.03703 -0.27342 0.47564 0.32442 0.09694 15 1PY -0.30058 0.22069 -0.06810 0.12026 -0.03735 16 1PZ -0.13853 0.04770 0.06706 0.10816 -0.00610 17 5 H 1S -0.03450 -0.09310 -0.37445 0.50259 -0.26662 18 6 H 1S -0.35391 -0.29544 -0.08442 -0.19554 0.03513 19 7 H 1S 0.03961 0.06750 -0.39552 -0.38657 -0.39730 20 8 H 1S -0.31712 -0.00820 0.14528 0.12779 -0.33205 21 9 H 1S 0.32353 0.00796 0.14528 -0.05037 -0.34827 22 10 H 1S 0.34544 0.28940 -0.10857 0.15184 0.09283 21 22 V V Eigenvalues -- 0.23598 0.24128 1 1 C 1S -0.00050 -0.38220 2 1PX -0.06000 -0.04956 3 1PY 0.31773 0.16760 4 1PZ -0.14326 -0.06939 5 2 C 1S -0.27271 -0.02948 6 1PX 0.19315 -0.03835 7 1PY -0.10955 -0.27425 8 1PZ 0.09304 0.07268 9 3 C 1S -0.28438 0.02130 10 1PX -0.21441 -0.04352 11 1PY -0.12565 0.26658 12 1PZ -0.10459 0.07088 13 4 C 1S 0.00825 0.37624 14 1PX 0.06990 -0.04742 15 1PY 0.33650 -0.16060 16 1PZ 0.15695 -0.06819 17 5 H 1S -0.11132 0.17599 18 6 H 1S 0.32070 0.20444 19 7 H 1S -0.13585 -0.17245 20 8 H 1S 0.31725 -0.40955 21 9 H 1S 0.30081 0.41949 22 10 H 1S 0.34838 -0.19193 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11927 2 1PX -0.04339 1.08975 3 1PY -0.04836 -0.04823 1.07404 4 1PZ 0.00767 0.02564 -0.03199 1.04862 5 2 C 1S 0.32431 0.34768 0.37092 -0.08102 1.10352 6 1PX -0.31373 -0.15268 -0.38671 -0.04410 -0.00835 7 1PY -0.38704 -0.41451 -0.16562 0.38791 0.05657 8 1PZ 0.09274 -0.04156 0.38874 0.81237 -0.02264 9 3 C 1S -0.00411 -0.02026 -0.00003 -0.01594 0.27181 10 1PX 0.01180 0.03175 0.00653 -0.00305 -0.46421 11 1PY 0.00841 0.00063 -0.00951 -0.03086 -0.03106 12 1PZ 0.00567 0.02130 0.01041 -0.00947 -0.10209 13 4 C 1S -0.00771 -0.01000 0.01652 0.03200 -0.00380 14 1PX 0.01036 0.00820 0.00202 -0.00497 0.02064 15 1PY 0.01694 -0.00152 0.04833 0.09343 -0.00018 16 1PZ -0.03220 -0.00540 -0.09147 -0.14039 0.01584 17 5 H 1S 0.55900 -0.78358 0.09455 -0.17794 -0.01642 18 6 H 1S -0.00547 -0.00493 -0.01709 0.01089 0.55671 19 7 H 1S 0.00186 -0.00047 -0.00612 -0.00820 0.05301 20 8 H 1S 0.00253 0.00803 -0.00084 -0.00743 -0.01741 21 9 H 1S 0.55145 0.22658 -0.70898 0.33005 0.00614 22 10 H 1S 0.03355 0.04286 0.00171 -0.07307 -0.02216 6 7 8 9 10 6 1PX 0.97190 7 1PY -0.02584 1.04351 8 1PZ 0.00656 -0.03233 0.98998 9 3 C 1S 0.46846 -0.03371 0.10070 1.10306 10 1PX -0.62952 0.03769 -0.16834 0.00571 0.97241 11 1PY -0.03444 0.09808 -0.02034 0.05427 0.02613 12 1PZ -0.17146 0.02051 0.18582 0.02201 0.00749 13 4 C 1S -0.01253 0.00881 -0.00535 0.32467 0.31646 14 1PX 0.03351 -0.00210 0.02094 -0.35618 -0.16088 15 1PY -0.00718 -0.00964 -0.00992 0.36404 0.38714 16 1PZ -0.00206 0.03011 -0.01019 0.08071 -0.04741 17 5 H 1S -0.00140 0.00926 -0.00305 0.05349 -0.07739 18 6 H 1S -0.26440 0.69239 -0.31971 -0.02288 0.02882 19 7 H 1S 0.07782 -0.00784 0.01627 -0.01722 0.00143 20 8 H 1S -0.02512 0.00210 -0.00126 0.00658 -0.01071 21 9 H 1S 0.01116 0.01524 -0.00369 -0.01809 0.02580 22 10 H 1S -0.02845 0.01460 0.01773 0.55250 0.26450 11 12 13 14 15 11 1PY 1.04465 12 1PZ 0.03411 0.99096 13 4 C 1S -0.38383 -0.09461 1.11912 14 1PX 0.42163 -0.04026 0.04486 1.08675 15 1PY -0.14834 -0.39495 -0.04728 0.04803 1.07554 16 1PZ -0.39297 0.80425 -0.00752 0.02605 0.03280 17 5 H 1S -0.00747 -0.01706 0.00194 0.00023 -0.00635 18 6 H 1S 0.01485 -0.01700 0.03349 -0.04371 0.00118 19 7 H 1S 0.00891 0.00297 0.55998 0.77897 0.10674 20 8 H 1S 0.01569 0.00409 0.55064 -0.21060 -0.71065 21 9 H 1S 0.00146 0.00226 0.00261 -0.00822 -0.00088 22 10 H 1S 0.69122 0.32982 -0.00450 0.00480 -0.01483 16 17 18 19 20 16 1PZ 1.05052 17 5 H 1S 0.00905 0.85018 18 6 H 1S 0.07169 -0.02351 0.86042 19 7 H 1S 0.18767 0.00957 -0.01123 0.84993 20 8 H 1S -0.33859 -0.00315 0.00464 -0.00065 0.84729 21 9 H 1S 0.00663 -0.00052 0.08847 -0.00327 0.01002 22 10 H 1S -0.01043 -0.01135 -0.00603 -0.02434 0.08848 21 22 21 9 H 1S 0.84677 22 10 H 1S 0.00514 0.86180 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11927 2 1PX 0.00000 1.08975 3 1PY 0.00000 0.00000 1.07404 4 1PZ 0.00000 0.00000 0.00000 1.04862 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10352 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97190 7 1PY 0.00000 1.04351 8 1PZ 0.00000 0.00000 0.98998 9 3 C 1S 0.00000 0.00000 0.00000 1.10306 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97241 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04465 12 1PZ 0.00000 0.99096 13 4 C 1S 0.00000 0.00000 1.11912 14 1PX 0.00000 0.00000 0.00000 1.08675 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07554 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05052 17 5 H 1S 0.00000 0.85018 18 6 H 1S 0.00000 0.00000 0.86042 19 7 H 1S 0.00000 0.00000 0.00000 0.84993 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84729 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 0.84677 22 10 H 1S 0.00000 0.86180 Gross orbital populations: 1 1 1 C 1S 1.11927 2 1PX 1.08975 3 1PY 1.07404 4 1PZ 1.04862 5 2 C 1S 1.10352 6 1PX 0.97190 7 1PY 1.04351 8 1PZ 0.98998 9 3 C 1S 1.10306 10 1PX 0.97241 11 1PY 1.04465 12 1PZ 0.99096 13 4 C 1S 1.11912 14 1PX 1.08675 15 1PY 1.07554 16 1PZ 1.05052 17 5 H 1S 0.85018 18 6 H 1S 0.86042 19 7 H 1S 0.84993 20 8 H 1S 0.84729 21 9 H 1S 0.84677 22 10 H 1S 0.86180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.108917 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111070 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850180 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860418 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.849932 0.000000 0.000000 0.000000 8 H 0.000000 0.847290 0.000000 0.000000 9 H 0.000000 0.000000 0.846773 0.000000 10 H 0.000000 0.000000 0.000000 0.861805 Mulliken charges: 1 1 C -0.331686 2 C -0.108917 3 C -0.111070 4 C -0.331929 5 H 0.149820 6 H 0.139582 7 H 0.150068 8 H 0.152710 9 H 0.153227 10 H 0.138195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028639 2 C 0.030666 3 C 0.027125 4 C -0.029151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.1802 Z= 0.0068 Tot= 0.1804 N-N= 7.026240543439D+01 E-N=-1.136460508401D+02 KE=-1.310403707581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.028999 -1.009040 2 O -0.949655 -0.926057 3 O -0.802560 -0.787304 4 O -0.682934 -0.672415 5 O -0.613995 -0.576507 6 O -0.543634 -0.471209 7 O -0.540051 -0.502977 8 O -0.468766 -0.455469 9 O -0.436886 -0.426874 10 O -0.412363 -0.383411 11 O -0.359431 -0.340756 12 V 0.018357 -0.241627 13 V 0.063856 -0.212925 14 V 0.160089 -0.169047 15 V 0.193223 -0.187038 16 V 0.209882 -0.179522 17 V 0.213997 -0.174581 18 V 0.218328 -0.166167 19 V 0.232786 -0.179093 20 V 0.234232 -0.215924 21 V 0.235985 -0.176875 22 V 0.241278 -0.196950 Total kinetic energy from orbitals=-1.310403707581D+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 0.005264800 -0.003978961 0.002522775 2 6 0.000326635 -0.001171360 -0.002958650 3 6 0.002100696 0.002084585 0.003498498 4 6 -0.007149865 -0.005520681 -0.003527704 5 1 0.000152000 0.000157834 0.000146237 6 1 0.003373649 0.003637605 -0.000764581 7 1 -0.000269508 0.000186657 -0.000077677 8 1 0.000024715 -0.000253929 0.000000291 9 1 0.000036870 -0.000205228 -0.000074435 10 1 -0.003859992 0.005063477 0.001235246 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149865 RMS 0.002844571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012528172 RMS 0.004101439 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 --- 0.01153 0.02078 0.02086 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34376 0.34376 0.35651 0.35858 0.35858 Eigenvalues --- 0.35980 0.35980 0.58700 0.58701 RFO step: Lambda=-2.52555931D-03 EMin= 1.15292023D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06710658 RMS(Int)= 0.00099687 Iteration 2 RMS(Cart)= 0.00148128 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 -0.00024 0.00000 -0.00040 -0.00040 2.51944 R2 2.04113 -0.00017 0.00000 -0.00046 -0.00046 2.04066 R3 2.04304 0.00016 0.00000 0.00044 0.00044 2.04348 R4 2.77931 -0.00872 0.00000 -0.02430 -0.02430 2.75501 R5 2.06699 0.00227 0.00000 0.00655 0.00655 2.07355 R6 2.51983 -0.00040 0.00000 -0.00067 -0.00067 2.51916 R7 2.06700 0.00349 0.00000 0.01007 0.01007 2.07707 R8 2.04112 -0.00026 0.00000 -0.00072 -0.00072 2.04040 R9 2.04304 0.00022 0.00000 0.00061 0.00061 2.04364 A1 2.15116 -0.00018 0.00000 -0.00113 -0.00113 2.15004 A2 2.15475 0.00012 0.00000 0.00076 0.00076 2.15550 A3 1.97725 0.00006 0.00000 0.00037 0.00037 1.97762 A4 2.22564 -0.00889 0.00000 -0.03997 -0.03997 2.18568 A5 2.05606 0.00908 0.00000 0.04847 0.04847 2.10453 A6 2.00141 -0.00018 0.00000 -0.00850 -0.00850 1.99291 A7 2.25322 -0.01253 0.00000 -0.05629 -0.05629 2.19693 A8 1.99612 0.00061 0.00000 -0.00662 -0.00662 1.98950 A9 2.03378 0.01192 0.00000 0.06294 0.06294 2.09672 A10 2.15116 -0.00033 0.00000 -0.00201 -0.00201 2.14915 A11 2.15475 0.00026 0.00000 0.00160 0.00160 2.15635 A12 1.97725 0.00007 0.00000 0.00041 0.00041 1.97766 D1 3.12886 -0.00015 0.00000 -0.00411 -0.00411 3.12475 D2 0.00115 -0.00013 0.00000 -0.00459 -0.00459 -0.00344 D3 -0.00488 -0.00014 0.00000 -0.00377 -0.00377 -0.00865 D4 -3.13259 -0.00012 0.00000 -0.00425 -0.00425 -3.13684 D5 0.77798 -0.00026 0.00000 -0.01528 -0.01526 0.76272 D6 -2.37700 -0.00015 0.00000 -0.01185 -0.01188 -2.38887 D7 -2.37712 -0.00022 0.00000 -0.01442 -0.01439 -2.39152 D8 0.75108 -0.00011 0.00000 -0.01099 -0.01101 0.74007 D9 3.12901 -0.00006 0.00000 -0.00088 -0.00085 3.12815 D10 -0.00492 -0.00006 0.00000 -0.00089 -0.00087 -0.00579 D11 0.00105 -0.00009 0.00000 -0.00390 -0.00392 -0.00287 D12 -3.13288 -0.00009 0.00000 -0.00392 -0.00394 -3.13682 Item Value Threshold Converged? Maximum Force 0.012528 0.000450 NO RMS Force 0.004101 0.000300 NO Maximum Displacement 0.191420 0.001800 NO RMS Displacement 0.067773 0.001200 NO Predicted change in Energy=-1.278860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548166 -0.442577 0.064812 2 6 0 -0.707682 0.567672 -0.159871 3 6 0 0.713359 0.567737 0.165831 4 6 0 1.564356 -0.435401 -0.050098 5 1 0 -2.599924 -0.401316 -0.176484 6 1 0 -1.065003 1.500822 -0.613263 7 1 0 2.613785 -0.383005 0.198455 8 1 0 1.276745 -1.377612 -0.496246 9 1 0 -1.248286 -1.380229 0.512276 10 1 0 1.067795 1.504023 0.619539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333229 0.000000 3 C 2.478998 1.457889 0.000000 4 C 3.114651 2.486034 1.333081 0.000000 5 H 1.079871 2.125980 3.469018 4.166337 0.000000 6 H 2.114245 1.097274 2.154114 3.313554 2.482919 7 H 4.164522 3.473374 2.125228 1.079734 5.227205 8 H 3.028069 2.799148 2.130759 1.081449 4.010482 9 H 1.081362 2.130342 2.786153 3.019921 1.805432 10 H 3.307601 2.153265 1.099139 2.111007 4.209053 6 7 8 9 10 6 H 0.000000 7 H 4.212027 0.000000 8 H 3.712527 1.805417 0.000000 9 H 3.098530 4.001067 2.718990 0.000000 10 H 2.463460 2.475534 3.097169 3.700628 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 -1.552651 -0.474485 0.097033 2 6 0 -0.716843 0.535525 -0.145462 3 6 0 0.712012 0.532751 0.144027 4 6 0 1.555954 -0.470655 -0.096900 5 1 0 -2.610145 -0.431122 -0.117319 6 1 0 -1.084362 1.470670 -0.586421 7 1 0 2.611425 -0.420383 0.125086 8 1 0 1.255886 -1.410968 -0.538831 9 1 0 -1.242711 -1.414043 0.533509 10 1 0 1.079068 1.467032 0.591795 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0050067 5.5225869 4.5772605 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 70.5792101539 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000871 -0.002178 0.000767 Ang= 0.28 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) = 0.466691102225E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.000476636 -0.001462008 0.000624510 2 6 -0.007902315 0.001069053 -0.003632623 3 6 0.008961320 0.003036098 0.004227547 4 6 -0.001239168 -0.001918741 -0.000962352 5 1 -0.000129524 -0.000098802 -0.000039218 6 1 0.000344896 -0.000268505 0.000320234 7 1 0.000203888 -0.000109676 0.000019318 8 1 -0.000035478 0.000197745 -0.000008628 9 1 0.000014667 0.000129143 0.000017186 10 1 -0.000694923 -0.000574307 -0.000565974 ------------------------------------------------------------------- Cartesian Forces: Max 0.008961320 RMS 0.002547188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007619212 RMS 0.001636897 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.42D-03 DEPred=-1.28D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3867D-01 Trust test= 1.11D+00 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.02112 0.02114 0.02969 0.02969 Eigenvalues --- 0.02969 0.02973 0.13628 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.17949 0.22009 Eigenvalues --- 0.34373 0.34386 0.35858 0.35858 0.35980 Eigenvalues --- 0.35980 0.45784 0.58701 0.58962 RFO step: Lambda=-3.32160774D-04 EMin= 1.15122316D-02 Quartic linear search produced a step of 0.12237. Iteration 1 RMS(Cart)= 0.02441573 RMS(Int)= 0.00019968 Iteration 2 RMS(Cart)= 0.00030426 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51944 0.00096 -0.00005 0.00183 0.00178 2.52122 R2 2.04066 0.00013 -0.00006 0.00041 0.00035 2.04101 R3 2.04348 -0.00010 0.00005 -0.00031 -0.00026 2.04322 R4 2.75501 0.00762 -0.00297 0.02381 0.02083 2.77584 R5 2.07355 -0.00047 0.00080 -0.00150 -0.00070 2.07285 R6 2.51916 0.00085 -0.00008 0.00162 0.00153 2.52069 R7 2.07707 -0.00095 0.00123 -0.00303 -0.00179 2.07528 R8 2.04040 0.00020 -0.00009 0.00061 0.00052 2.04092 R9 2.04364 -0.00016 0.00007 -0.00049 -0.00042 2.04322 A1 2.15004 0.00017 -0.00014 0.00116 0.00103 2.15106 A2 2.15550 -0.00014 0.00009 -0.00100 -0.00091 2.15460 A3 1.97762 -0.00002 0.00004 -0.00017 -0.00012 1.97749 A4 2.18568 -0.00218 -0.00489 -0.01128 -0.01618 2.16950 A5 2.10453 0.00133 0.00593 0.00740 0.01333 2.11786 A6 1.99291 0.00085 -0.00104 0.00388 0.00284 1.99574 A7 2.19693 -0.00362 -0.00689 -0.01866 -0.02555 2.17138 A8 1.98950 0.00133 -0.00081 0.00591 0.00510 1.99460 A9 2.09672 0.00228 0.00770 0.01272 0.02042 2.11714 A10 2.14915 0.00023 -0.00025 0.00162 0.00137 2.15052 A11 2.15635 -0.00022 0.00020 -0.00152 -0.00132 2.15503 A12 1.97766 -0.00002 0.00005 -0.00011 -0.00006 1.97760 D1 3.12475 0.00003 -0.00050 0.00132 0.00082 3.12557 D2 -0.00344 0.00005 -0.00056 0.00190 0.00134 -0.00210 D3 -0.00865 0.00004 -0.00046 0.00174 0.00128 -0.00737 D4 -3.13684 0.00006 -0.00052 0.00232 0.00180 -3.13504 D5 0.76272 -0.00003 -0.00187 -0.00304 -0.00491 0.75781 D6 -2.38887 -0.00008 -0.00145 -0.00600 -0.00745 -2.39632 D7 -2.39152 -0.00004 -0.00176 -0.00355 -0.00532 -2.39683 D8 0.74007 -0.00009 -0.00135 -0.00651 -0.00785 0.73222 D9 3.12815 -0.00002 -0.00010 -0.00097 -0.00108 3.12707 D10 -0.00579 0.00003 -0.00011 0.00081 0.00070 -0.00509 D11 -0.00287 0.00005 -0.00048 0.00221 0.00173 -0.00114 D12 -3.13682 0.00009 -0.00048 0.00399 0.00351 -3.13331 Item Value Threshold Converged? Maximum Force 0.007619 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.070571 0.001800 NO RMS Displacement 0.024535 0.001200 NO Predicted change in Energy=-1.861497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533231 -0.446872 0.061764 2 6 0 -0.710163 0.578555 -0.164220 3 6 0 0.719351 0.582707 0.173687 4 6 0 1.549035 -0.438203 -0.046850 5 1 0 -2.585505 -0.426120 -0.180737 6 1 0 -1.070248 1.509925 -0.618188 7 1 0 2.600602 -0.409432 0.197693 8 1 0 1.239400 -1.372240 -0.494902 9 1 0 -1.216377 -1.377346 0.512174 10 1 0 1.074113 1.519139 0.624531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334170 0.000000 3 C 2.479251 1.468914 0.000000 4 C 3.084191 2.480231 1.333893 0.000000 5 H 1.080056 2.127570 3.473532 4.136726 0.000000 6 H 2.122673 1.096903 2.165516 3.313951 2.497126 7 H 4.136236 3.473940 2.126975 1.080010 5.199923 8 H 2.975511 2.777724 2.130559 1.081226 3.952689 9 H 1.081225 2.130566 2.775505 2.973551 1.805400 10 H 3.313630 2.165748 1.098190 2.123085 4.222002 6 7 8 9 10 6 H 0.000000 7 H 4.221934 0.000000 8 H 3.695476 1.805425 0.000000 9 H 3.104094 3.950327 2.654256 0.000000 10 H 2.478450 2.496346 3.104920 3.694401 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 -1.538677 -0.479492 0.099726 2 6 0 -0.719745 0.544206 -0.148068 3 6 0 0.719097 0.543663 0.147637 4 6 0 1.539072 -0.478993 -0.099519 5 1 0 -2.597568 -0.455299 -0.111658 6 1 0 -1.090420 1.477614 -0.589142 7 1 0 2.597454 -0.453668 0.114039 8 1 0 1.213775 -1.411132 -0.540370 9 1 0 -1.211317 -1.411878 0.538519 10 1 0 1.089590 1.478066 0.589956 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4978139 5.5972527 4.6088139 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 70.5927916018 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000382 -0.001318 0.000636 Ang= 0.17 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) = 0.464696760110E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661371 0.000670323 -0.000065182 2 6 -0.001746820 0.000407491 -0.000730855 3 6 0.001786991 0.001303343 0.001023423 4 6 -0.000570084 0.000487434 -0.000059141 5 1 0.000042312 -0.000030177 -0.000082257 6 1 0.000437059 -0.001233935 0.000672355 7 1 0.000013232 -0.000063151 0.000067856 8 1 0.000011059 0.000091830 0.000022578 9 1 -0.000033514 0.000100866 0.000025405 10 1 -0.000601607 -0.001734023 -0.000874184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786991 RMS 0.000763457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031837 RMS 0.000508506 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= -1.99D-04 DEPred=-1.86D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 5.6957D-01 1.4029D-01 Trust test= 1.07D+00 RLast= 4.68D-02 DXMaxT set to 3.39D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01155 0.02120 0.02120 0.02964 0.02969 Eigenvalues --- 0.02969 0.02971 0.12571 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16035 0.17431 0.22010 Eigenvalues --- 0.34377 0.35853 0.35858 0.35979 0.35980 Eigenvalues --- 0.37217 0.43785 0.58703 0.60590 RFO step: Lambda=-2.45905617D-05 EMin= 1.15524487D-02 Quartic linear search produced a step of 0.09193. Iteration 1 RMS(Cart)= 0.00446425 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52122 -0.00100 0.00016 -0.00192 -0.00175 2.51946 R2 2.04101 -0.00002 0.00003 -0.00009 -0.00006 2.04095 R3 2.04322 -0.00009 -0.00002 -0.00024 -0.00026 2.04296 R4 2.77584 0.00066 0.00192 0.00070 0.00262 2.77846 R5 2.07285 -0.00147 -0.00006 -0.00443 -0.00450 2.06835 R6 2.52069 -0.00074 0.00014 -0.00143 -0.00129 2.51940 R7 2.07528 -0.00203 -0.00016 -0.00608 -0.00624 2.06903 R8 2.04092 0.00003 0.00005 0.00004 0.00009 2.04102 R9 2.04322 -0.00009 -0.00004 -0.00025 -0.00029 2.04294 A1 2.15106 0.00000 0.00009 -0.00008 0.00002 2.15108 A2 2.15460 -0.00001 -0.00008 0.00002 -0.00007 2.15453 A3 1.97749 0.00001 -0.00001 0.00006 0.00005 1.97755 A4 2.16950 -0.00015 -0.00149 -0.00102 -0.00250 2.16700 A5 2.11786 0.00004 0.00123 0.00071 0.00194 2.11980 A6 1.99574 0.00011 0.00026 0.00030 0.00056 1.99630 A7 2.17138 -0.00032 -0.00235 -0.00190 -0.00425 2.16713 A8 1.99460 0.00021 0.00047 0.00080 0.00127 1.99586 A9 2.11714 0.00011 0.00188 0.00110 0.00297 2.12012 A10 2.15052 0.00006 0.00013 0.00034 0.00046 2.15099 A11 2.15503 -0.00005 -0.00012 -0.00026 -0.00038 2.15465 A12 1.97760 -0.00001 -0.00001 -0.00006 -0.00007 1.97753 D1 3.12557 0.00008 0.00008 0.00268 0.00276 3.12833 D2 -0.00210 0.00008 0.00012 0.00290 0.00302 0.00092 D3 -0.00737 0.00005 0.00012 0.00183 0.00195 -0.00542 D4 -3.13504 0.00006 0.00017 0.00205 0.00221 -3.13283 D5 0.75781 0.00002 -0.00045 0.00108 0.00063 0.75844 D6 -2.39632 0.00001 -0.00068 0.00074 0.00006 -2.39627 D7 -2.39683 0.00001 -0.00049 0.00088 0.00039 -2.39644 D8 0.73222 0.00000 -0.00072 0.00054 -0.00018 0.73204 D9 3.12707 0.00006 -0.00010 0.00229 0.00219 3.12927 D10 -0.00509 0.00001 0.00006 0.00017 0.00023 -0.00486 D11 -0.00114 0.00008 0.00016 0.00266 0.00282 0.00168 D12 -3.13331 0.00002 0.00032 0.00053 0.00086 -3.13245 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.012258 0.001800 NO RMS Displacement 0.004466 0.001200 NO Predicted change in Energy=-1.369319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530058 -0.446690 0.061762 2 6 0 -0.710398 0.580135 -0.164788 3 6 0 0.720096 0.585156 0.174978 4 6 0 1.546018 -0.437576 -0.047110 5 1 0 -2.581811 -0.430006 -0.183162 6 1 0 -1.070326 1.509007 -0.618250 7 1 0 2.597486 -0.413614 0.198590 8 1 0 1.232914 -1.369725 -0.496318 9 1 0 -1.211015 -1.375111 0.514522 10 1 0 1.074072 1.518538 0.624727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333242 0.000000 3 C 2.478047 1.470299 0.000000 4 C 3.078016 2.478104 1.333211 0.000000 5 H 1.080023 2.126713 3.472953 4.130077 0.000000 6 H 2.120971 1.094522 2.165253 3.310686 2.496730 7 H 4.129943 3.472992 2.126662 1.080059 5.193372 8 H 2.966051 2.772783 2.129596 1.081075 3.941226 9 H 1.081085 2.129569 2.772567 2.965744 1.805288 10 H 3.310670 2.165240 1.094886 2.121434 4.220780 6 7 8 9 10 6 H 0.000000 7 H 4.220964 0.000000 8 H 3.688750 1.805299 0.000000 9 H 3.101790 3.940682 2.644734 0.000000 10 H 2.478613 2.497117 3.102263 3.688763 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 -1.535707 -0.479683 0.100347 2 6 0 -0.720025 0.545144 -0.148507 3 6 0 0.719986 0.545139 0.148390 4 6 0 1.535760 -0.479606 -0.100334 5 1 0 -2.594248 -0.459314 -0.113019 6 1 0 -1.090476 1.476052 -0.589137 7 1 0 2.594164 -0.459330 0.113899 8 1 0 1.206517 -1.409856 -0.541873 9 1 0 -1.206142 -1.410015 0.541499 10 1 0 1.090101 1.476498 0.589253 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4584562 5.6136189 4.6190926 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 70.6220764449 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000202 0.000096 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464543167383E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210198 -0.000192148 0.000042771 2 6 -0.000101741 0.000577664 -0.000255258 3 6 0.000101373 0.000747029 0.000302222 4 6 0.000246118 -0.000180843 -0.000003312 5 1 -0.000056748 -0.000043194 -0.000020849 6 1 0.000094172 -0.000303151 0.000157982 7 1 0.000049904 -0.000038260 -0.000005592 8 1 0.000042823 -0.000045010 -0.000043003 9 1 -0.000050306 -0.000046088 0.000045905 10 1 -0.000115397 -0.000475998 -0.000220866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747029 RMS 0.000236747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533818 RMS 0.000170779 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= -1.54D-05 DEPred=-1.37D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.6957D-01 3.6711D-02 Trust test= 1.12D+00 RLast= 1.22D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01156 0.02116 0.02121 0.02894 0.02969 Eigenvalues --- 0.02969 0.02987 0.12734 0.15995 0.16000 Eigenvalues --- 0.16000 0.16030 0.16053 0.17721 0.22002 Eigenvalues --- 0.28741 0.34381 0.35858 0.35906 0.35980 Eigenvalues --- 0.36041 0.44311 0.58692 0.68423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.63533118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13586 -0.13586 Iteration 1 RMS(Cart)= 0.00193328 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51946 0.00042 -0.00024 0.00089 0.00065 2.52011 R2 2.04095 0.00006 -0.00001 0.00018 0.00017 2.04112 R3 2.04296 0.00004 -0.00004 0.00015 0.00012 2.04307 R4 2.77846 0.00032 0.00036 0.00065 0.00100 2.77946 R5 2.06835 -0.00035 -0.00061 -0.00087 -0.00148 2.06687 R6 2.51940 0.00042 -0.00018 0.00086 0.00068 2.52008 R7 2.06903 -0.00053 -0.00085 -0.00133 -0.00218 2.06685 R8 2.04102 0.00005 0.00001 0.00013 0.00014 2.04116 R9 2.04294 0.00004 -0.00004 0.00016 0.00012 2.04305 A1 2.15108 0.00001 0.00000 0.00007 0.00007 2.15115 A2 2.15453 0.00006 -0.00001 0.00040 0.00039 2.15492 A3 1.97755 -0.00007 0.00001 -0.00047 -0.00046 1.97709 A4 2.16700 0.00013 -0.00034 0.00059 0.00025 2.16725 A5 2.11980 -0.00009 0.00026 -0.00033 -0.00006 2.11974 A6 1.99630 -0.00004 0.00008 -0.00027 -0.00019 1.99611 A7 2.16713 0.00013 -0.00058 0.00064 0.00006 2.16719 A8 1.99586 0.00000 0.00017 -0.00003 0.00014 1.99600 A9 2.12012 -0.00013 0.00040 -0.00062 -0.00021 2.11990 A10 2.15099 0.00002 0.00006 0.00011 0.00017 2.15116 A11 2.15465 0.00004 -0.00005 0.00033 0.00028 2.15492 A12 1.97753 -0.00006 -0.00001 -0.00045 -0.00046 1.97708 D1 3.12833 0.00002 0.00037 0.00032 0.00069 3.12902 D2 0.00092 0.00002 0.00041 0.00080 0.00121 0.00213 D3 -0.00542 0.00003 0.00026 0.00073 0.00100 -0.00442 D4 -3.13283 0.00003 0.00030 0.00121 0.00151 -3.13131 D5 0.75844 0.00003 0.00009 0.00269 0.00278 0.76121 D6 -2.39627 0.00002 0.00001 0.00202 0.00203 -2.39424 D7 -2.39644 0.00003 0.00005 0.00224 0.00229 -2.39415 D8 0.73204 0.00001 -0.00002 0.00157 0.00155 0.73359 D9 3.12927 -0.00001 0.00030 -0.00054 -0.00024 3.12902 D10 -0.00486 0.00002 0.00003 0.00059 0.00062 -0.00424 D11 0.00168 0.00001 0.00038 0.00017 0.00055 0.00223 D12 -3.13245 0.00003 0.00012 0.00130 0.00141 -3.13103 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.005092 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-1.587659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531068 -0.446450 0.062260 2 6 0 -0.710558 0.579959 -0.165108 3 6 0 0.720261 0.585075 0.175584 4 6 0 1.546996 -0.437257 -0.047479 5 1 0 -2.582619 -0.429872 -0.183940 6 1 0 -1.069649 1.507913 -0.619226 7 1 0 2.598449 -0.413251 0.198617 8 1 0 1.234951 -1.368885 -0.498651 9 1 0 -1.213332 -1.374318 0.517217 10 1 0 1.073547 1.517200 0.625677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333585 0.000000 3 C 2.478985 1.470829 0.000000 4 C 3.080033 2.478934 1.333571 0.000000 5 H 1.080115 2.127140 3.473959 4.131876 0.000000 6 H 2.120581 1.093741 2.164978 3.310199 2.496710 7 H 4.131901 3.473944 2.127152 1.080135 5.195199 8 H 2.969237 2.773851 2.130132 1.081138 3.943936 9 H 1.081148 2.130152 2.773935 2.969238 1.805145 10 H 3.310193 2.164900 1.093733 2.120659 4.220677 6 7 8 9 10 6 H 0.000000 7 H 4.220745 0.000000 8 H 3.688047 1.805145 0.000000 9 H 3.101516 3.943961 2.650680 0.000000 10 H 2.478540 2.496867 3.101557 3.688150 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 -1.536745 -0.479406 0.100507 2 6 0 -0.720133 0.544956 -0.149045 3 6 0 0.720171 0.544969 0.149057 4 6 0 1.536724 -0.479425 -0.100486 5 1 0 -2.595079 -0.459085 -0.114353 6 1 0 -1.089632 1.474958 -0.590447 7 1 0 2.595083 -0.459160 0.114355 8 1 0 1.208520 -1.409143 -0.544070 9 1 0 -1.208558 -1.409196 0.543974 10 1 0 1.089566 1.475059 0.590340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4664585 5.6068203 4.6159918 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 70.6139258477 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000072 0.000021 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) = 0.464528396303E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080887 0.000098381 0.000006819 2 6 0.000029935 -0.000101176 0.000061418 3 6 -0.000057403 -0.000089493 -0.000069293 4 6 -0.000053220 0.000100824 -0.000012680 5 1 0.000003417 -0.000001267 -0.000005284 6 1 -0.000011779 -0.000006941 -0.000027635 7 1 -0.000012807 -0.000001050 0.000005353 8 1 0.000001499 0.000002853 0.000017722 9 1 -0.000004689 0.000010468 -0.000012200 10 1 0.000024159 -0.000012598 0.000035780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101176 RMS 0.000046278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133604 RMS 0.000037934 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.48D-06 DEPred=-1.59D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 5.6957D-01 1.8296D-02 Trust test= 9.30D-01 RLast= 6.10D-03 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01068 0.02121 0.02144 0.02896 0.02969 Eigenvalues --- 0.02970 0.03027 0.12690 0.15810 0.16000 Eigenvalues --- 0.16001 0.16011 0.16036 0.17370 0.22014 Eigenvalues --- 0.29455 0.34385 0.35859 0.35921 0.35987 Eigenvalues --- 0.36062 0.45055 0.58693 0.75643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.18592726D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91600 0.10364 -0.01964 Iteration 1 RMS(Cart)= 0.00065035 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52011 -0.00013 -0.00009 -0.00006 -0.00015 2.51996 R2 2.04112 0.00000 -0.00002 0.00002 0.00000 2.04113 R3 2.04307 -0.00002 -0.00002 -0.00002 -0.00003 2.04304 R4 2.77946 -0.00010 -0.00003 -0.00016 -0.00019 2.77927 R5 2.06687 0.00001 0.00004 -0.00003 0.00001 2.06688 R6 2.52008 -0.00012 -0.00008 -0.00005 -0.00013 2.51995 R7 2.06685 0.00001 0.00006 -0.00006 0.00000 2.06685 R8 2.04116 -0.00001 -0.00001 -0.00001 -0.00002 2.04114 R9 2.04305 -0.00001 -0.00002 0.00000 -0.00002 2.04304 A1 2.15115 0.00000 -0.00001 0.00000 -0.00001 2.15114 A2 2.15492 0.00000 -0.00003 0.00007 0.00003 2.15495 A3 1.97709 0.00000 0.00004 -0.00006 -0.00002 1.97707 A4 2.16725 -0.00001 -0.00007 0.00011 0.00004 2.16729 A5 2.11974 -0.00001 0.00004 -0.00018 -0.00014 2.11960 A6 1.99611 0.00002 0.00003 0.00007 0.00010 1.99621 A7 2.16719 0.00000 -0.00009 0.00018 0.00009 2.16729 A8 1.99600 0.00003 0.00001 0.00016 0.00017 1.99618 A9 2.11990 -0.00003 0.00008 -0.00034 -0.00026 2.11964 A10 2.15116 0.00000 -0.00001 -0.00001 -0.00002 2.15115 A11 2.15492 0.00000 -0.00003 0.00007 0.00004 2.15496 A12 1.97708 0.00000 0.00004 -0.00005 -0.00002 1.97706 D1 3.12902 0.00001 0.00000 0.00032 0.00032 3.12934 D2 0.00213 0.00000 -0.00004 0.00006 0.00001 0.00214 D3 -0.00442 0.00000 -0.00005 0.00008 0.00003 -0.00439 D4 -3.13131 -0.00001 -0.00008 -0.00019 -0.00028 -3.13159 D5 0.76121 0.00001 -0.00022 0.00120 0.00098 0.76220 D6 -2.39424 0.00002 -0.00017 0.00156 0.00139 -2.39284 D7 -2.39415 0.00001 -0.00018 0.00145 0.00127 -2.39288 D8 0.73359 0.00002 -0.00013 0.00181 0.00168 0.73527 D9 3.12902 0.00001 0.00006 0.00034 0.00040 3.12943 D10 -0.00424 -0.00001 -0.00005 -0.00007 -0.00011 -0.00435 D11 0.00223 0.00000 0.00001 -0.00005 -0.00004 0.00219 D12 -3.13103 -0.00002 -0.00010 -0.00045 -0.00056 -3.13159 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-9.513056D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3336 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2518 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4678 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1745 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4521 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3686 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.171 -DE/DX = 0.0 ! ! A8 A(2,3,10) 114.3625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.4616 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.2526 -DE/DX = 0.0 ! ! A11 A(3,4,8) 123.4679 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2781 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2796 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.1219 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.2533 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.4109 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 43.6142 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -137.1796 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -137.1746 -DE/DX = 0.0 ! ! D8 D(6,2,3,10) 42.0315 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.2799 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -0.2428 -DE/DX = 0.0 ! ! D11 D(10,3,4,7) 0.1277 -DE/DX = 0.0 ! ! D12 D(10,3,4,8) -179.395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531068 -0.446450 0.062260 2 6 0 -0.710558 0.579959 -0.165108 3 6 0 0.720261 0.585075 0.175584 4 6 0 1.546996 -0.437257 -0.047479 5 1 0 -2.582619 -0.429872 -0.183940 6 1 0 -1.069649 1.507913 -0.619226 7 1 0 2.598449 -0.413251 0.198617 8 1 0 1.234951 -1.368885 -0.498651 9 1 0 -1.213332 -1.374318 0.517217 10 1 0 1.073547 1.517200 0.625677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333585 0.000000 3 C 2.478985 1.470829 0.000000 4 C 3.080033 2.478934 1.333571 0.000000 5 H 1.080115 2.127140 3.473959 4.131876 0.000000 6 H 2.120581 1.093741 2.164978 3.310199 2.496710 7 H 4.131901 3.473944 2.127152 1.080135 5.195199 8 H 2.969237 2.773851 2.130132 1.081138 3.943936 9 H 1.081148 2.130152 2.773935 2.969238 1.805145 10 H 3.310193 2.164900 1.093733 2.120659 4.220677 6 7 8 9 10 6 H 0.000000 7 H 4.220745 0.000000 8 H 3.688047 1.805145 0.000000 9 H 3.101516 3.943961 2.650680 0.000000 10 H 2.478540 2.496867 3.101557 3.688150 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 -1.536745 -0.479406 0.100507 2 6 0 -0.720133 0.544956 -0.149045 3 6 0 0.720171 0.544969 0.149057 4 6 0 1.536724 -0.479425 -0.100486 5 1 0 -2.595079 -0.459085 -0.114353 6 1 0 -1.089632 1.474958 -0.590447 7 1 0 2.595083 -0.459160 0.114355 8 1 0 1.208520 -1.409143 -0.544070 9 1 0 -1.208558 -1.409196 0.543974 10 1 0 1.089566 1.475059 0.590340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4664585 5.6068203 4.6159918 ********************************************************************** 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 -- -1.03427 -0.94188 -0.80306 -0.68288 -0.61447 Alpha occ. eigenvalues -- -0.54501 -0.53614 -0.47145 -0.43513 -0.41406 Alpha occ. eigenvalues -- -0.35866 Alpha virt. eigenvalues -- 0.01909 0.06399 0.16001 0.19556 0.21095 Alpha virt. eigenvalues -- 0.21449 0.21747 0.23287 0.23328 0.23580 Alpha virt. eigenvalues -- 0.24268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03427 -0.94188 -0.80306 -0.68288 -0.61447 1 1 C 1S 0.36796 0.47752 0.37284 -0.22811 0.04189 2 1PX 0.11663 0.02817 -0.10532 0.12956 -0.34901 3 1PY 0.10361 0.09741 -0.13139 0.29763 0.14039 4 1PZ -0.02159 -0.02710 0.01852 -0.11537 -0.09239 5 2 C 1S 0.50824 0.32418 -0.28430 0.30960 -0.00262 6 1PX 0.05437 -0.22611 -0.23191 -0.14684 -0.29174 7 1PY -0.08955 -0.10337 -0.23200 0.13423 0.30532 8 1PZ 0.03890 0.01344 0.01196 -0.12675 -0.11527 9 3 C 1S 0.50825 -0.32417 -0.28431 -0.30959 -0.00260 10 1PX -0.05436 -0.22609 0.23191 -0.14684 0.29175 11 1PY -0.08956 0.10337 -0.23202 -0.13423 0.30533 12 1PZ -0.03891 0.01344 -0.01196 -0.12674 0.11525 13 4 C 1S 0.36798 -0.47750 0.37286 0.22808 0.04191 14 1PX -0.11663 0.02817 0.10532 0.12952 0.34902 15 1PY 0.10362 -0.09741 -0.13140 -0.29762 0.14037 16 1PZ 0.02158 -0.02709 -0.01854 -0.11538 0.09239 17 5 H 1S 0.12222 0.21101 0.22843 -0.17542 0.25377 18 6 H 1S 0.18128 0.13825 -0.19914 0.27705 0.26559 19 7 H 1S 0.12222 -0.21099 0.22844 0.17539 0.25378 20 8 H 1S 0.14557 -0.17396 0.22773 0.26511 -0.14703 21 9 H 1S 0.14556 0.17397 0.22771 -0.26513 -0.14705 22 10 H 1S 0.18128 -0.13822 -0.19917 -0.27703 0.26559 6 7 8 9 10 O O O O O Eigenvalues -- -0.54501 -0.53614 -0.47145 -0.43513 -0.41406 1 1 C 1S -0.01890 0.01351 0.01569 0.00790 -0.04559 2 1PX 0.15440 0.44976 -0.19093 0.31171 -0.14045 3 1PY 0.40472 0.06845 0.38530 -0.11602 0.06281 4 1PZ -0.16262 0.15039 -0.08116 0.12436 0.42784 5 2 C 1S 0.00878 0.05337 -0.08170 -0.05083 0.02538 6 1PX -0.31014 -0.04200 -0.05909 -0.40163 -0.08456 7 1PY -0.30626 -0.24306 -0.20980 0.14834 0.32381 8 1PZ 0.00012 0.24449 0.24995 -0.10891 0.39361 9 3 C 1S 0.00880 -0.05336 0.08170 -0.05079 -0.02539 10 1PX 0.31016 -0.04190 -0.05907 0.40167 -0.08437 11 1PY -0.30637 0.24299 0.20976 0.14853 -0.32369 12 1PZ -0.00016 0.24448 0.24990 0.10870 0.39373 13 4 C 1S -0.01890 -0.01350 -0.01568 0.00788 0.04561 14 1PX -0.15449 0.44971 -0.19095 -0.31166 -0.14061 15 1PY 0.40479 -0.06837 -0.38522 -0.11599 -0.06293 16 1PZ 0.16264 0.15043 -0.08118 -0.12460 0.42780 17 5 H 1S -0.09465 -0.32583 0.16997 -0.27266 0.01798 18 6 H 1S -0.11277 -0.17805 -0.25843 0.23389 0.14531 19 7 H 1S -0.09472 0.32581 -0.16996 -0.27266 -0.01812 20 8 H 1S -0.27153 -0.09466 0.30979 0.21679 -0.04686 21 9 H 1S -0.27150 0.09460 -0.30984 0.21675 0.04699 22 10 H 1S -0.11287 0.17802 0.25838 0.23399 -0.14517 11 12 13 14 15 O V V V V Eigenvalues -- -0.35866 0.01909 0.06399 0.16001 0.19556 1 1 C 1S 0.02222 0.02339 -0.03256 -0.00385 -0.08262 2 1PX -0.06952 -0.07559 -0.10430 0.13615 -0.01793 3 1PY 0.23020 0.22708 0.12879 -0.00106 -0.29853 4 1PZ 0.49673 0.48351 0.41068 0.03010 0.08836 5 2 C 1S -0.00539 -0.00880 0.00687 0.27207 -0.03530 6 1PX -0.07071 0.08435 0.08985 0.57657 -0.04413 7 1PY 0.10807 -0.16493 -0.21214 -0.02107 -0.35293 8 1PZ 0.41783 -0.41451 -0.49607 0.11876 0.19778 9 3 C 1S -0.00541 0.00879 0.00688 -0.27201 -0.03535 10 1PX 0.07071 0.08434 -0.08983 0.57660 0.04417 11 1PY 0.10800 0.16490 -0.21210 0.02112 -0.35281 12 1PZ -0.41782 -0.41451 0.49610 0.11877 -0.19770 13 4 C 1S 0.02220 -0.02337 -0.03258 0.00384 -0.08258 14 1PX 0.06953 -0.07561 0.10431 0.13619 0.01790 15 1PY 0.23024 -0.22710 0.12881 0.00105 -0.29842 16 1PZ -0.49667 0.48349 -0.41068 0.03012 -0.08835 17 5 H 1S -0.01019 -0.00713 0.01013 0.21670 0.08742 18 6 H 1S -0.05921 -0.04617 0.05913 0.05901 0.39831 19 7 H 1S -0.01018 0.00713 0.01013 -0.21673 0.08738 20 8 H 1S -0.00832 -0.00162 -0.00247 0.09528 -0.25075 21 9 H 1S -0.00830 0.00160 -0.00249 -0.09525 -0.25081 22 10 H 1S -0.05924 0.04619 0.05910 -0.05908 0.39822 16 17 18 19 20 V V V V V Eigenvalues -- 0.21095 0.21449 0.21747 0.23287 0.23328 1 1 C 1S -0.08119 0.18996 0.09305 0.17492 0.41298 2 1PX -0.08274 0.22497 0.44254 -0.37008 -0.12124 3 1PY 0.18090 0.36346 0.12593 0.07765 0.08560 4 1PZ -0.10518 -0.11454 0.04423 -0.10102 -0.05281 5 2 C 1S 0.24801 -0.38889 -0.26650 0.04459 -0.22719 6 1PX 0.04636 0.15197 0.17562 0.22138 0.20390 7 1PY 0.29713 0.22783 0.14674 -0.12095 0.04151 8 1PZ -0.07645 -0.03255 -0.04363 0.08629 0.00675 9 3 C 1S -0.24812 0.38895 -0.26641 -0.04096 -0.22784 10 1PX 0.04632 0.15200 -0.17553 0.22459 -0.20038 11 1PY -0.29718 -0.22790 0.14679 0.12031 0.04342 12 1PZ -0.07642 -0.03258 0.04367 0.08639 -0.00537 13 4 C 1S 0.08124 -0.18999 0.09295 -0.18136 0.41017 14 1PX -0.08287 0.22500 -0.44249 -0.37192 0.11544 15 1PY -0.18090 -0.36356 0.12598 -0.07902 0.08437 16 1PZ -0.10524 -0.11457 -0.04422 -0.10185 0.05120 17 5 H 1S -0.04564 0.02308 0.34945 -0.45681 -0.39721 18 6 H 1S -0.43753 0.14741 0.10936 0.14811 0.17848 19 7 H 1S 0.04574 -0.02310 0.34948 0.46296 -0.38999 20 8 H 1S -0.30230 -0.13578 -0.13549 -0.08093 -0.16135 21 9 H 1S 0.30218 0.13574 -0.13561 0.08341 -0.16007 22 10 H 1S 0.43766 -0.14737 0.10919 -0.15096 0.17609 21 22 V V Eigenvalues -- 0.23580 0.24268 1 1 C 1S -0.19235 0.37740 2 1PX -0.08148 0.06760 3 1PY 0.30541 -0.14929 4 1PZ -0.14449 0.06745 5 2 C 1S -0.18467 0.01375 6 1PX 0.11802 0.01994 7 1PY -0.15670 0.28454 8 1PZ 0.10727 -0.07907 9 3 C 1S -0.18467 -0.01381 10 1PX -0.11796 0.01991 11 1PY -0.15659 -0.28465 12 1PZ -0.10721 -0.07911 13 4 C 1S -0.19224 -0.37749 14 1PX 0.08142 0.06768 15 1PY 0.30530 0.14937 16 1PZ 0.14447 0.06753 17 5 H 1S 0.01631 -0.16792 18 6 H 1S 0.28376 -0.20821 19 7 H 1S 0.01630 0.16789 20 8 H 1S 0.42116 0.40837 21 9 H 1S 0.42135 -0.40820 22 10 H 1S 0.28365 0.20835 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11927 2 1PX -0.03919 1.09676 3 1PY -0.05140 -0.04611 1.06624 4 1PZ 0.00962 0.02848 -0.02924 1.04858 5 2 C 1S 0.32536 0.32260 0.39069 -0.09083 1.10589 6 1PX -0.29935 -0.11340 -0.39348 -0.05556 -0.01184 7 1PY -0.39722 -0.40278 -0.19894 0.39537 0.05854 8 1PZ 0.09394 -0.05710 0.39298 0.80632 -0.02462 9 3 C 1S -0.00448 -0.01848 0.00073 -0.01490 0.26147 10 1PX 0.01090 0.02895 0.00681 -0.00277 -0.46141 11 1PY 0.00801 -0.00172 -0.01011 -0.02984 -0.02321 12 1PZ 0.00447 0.02061 0.01239 -0.00967 -0.10442 13 4 C 1S -0.01093 -0.01274 0.01767 0.03111 -0.00449 14 1PX 0.01274 0.00740 0.00479 0.00077 0.01849 15 1PY 0.01768 -0.00479 0.04573 0.09502 0.00073 16 1PZ -0.03111 0.00077 -0.09502 -0.14343 0.01490 17 5 H 1S 0.55681 -0.79115 0.04384 -0.17203 -0.01426 18 6 H 1S -0.00804 -0.00465 -0.02176 0.01306 0.56277 19 7 H 1S 0.00397 0.00205 -0.00688 -0.00979 0.05262 20 8 H 1S 0.00229 0.00969 -0.00107 -0.00731 -0.01920 21 9 H 1S 0.55356 0.27238 -0.68868 0.33399 0.00428 22 10 H 1S 0.03301 0.04078 0.00496 -0.06942 -0.02074 6 7 8 9 10 6 1PX 0.97887 7 1PY -0.02698 1.03839 8 1PZ 0.00876 -0.03061 0.98964 9 3 C 1S 0.46139 -0.02319 0.10441 1.10588 10 1PX -0.63860 0.02259 -0.17956 0.01185 0.97886 11 1PY -0.02260 0.09205 -0.01942 0.05854 0.02698 12 1PZ -0.17957 0.01942 0.18420 0.02463 0.00876 13 4 C 1S -0.01090 0.00801 -0.00447 0.32537 0.29934 14 1PX 0.02895 0.00173 0.02061 -0.32259 -0.11337 15 1PY -0.00681 -0.01011 -0.01239 0.39071 0.39349 16 1PZ -0.00277 0.02983 -0.00966 0.09085 -0.05555 17 5 H 1S -0.00123 0.00997 -0.00274 0.05262 -0.07816 18 6 H 1S -0.27540 0.68267 -0.32072 -0.02075 0.02952 19 7 H 1S 0.07816 -0.00609 0.01728 -0.01426 0.00123 20 8 H 1S -0.02847 0.00013 -0.00375 0.00427 -0.01140 21 9 H 1S 0.01140 0.01461 -0.00329 -0.01920 0.02847 22 10 H 1S -0.02951 0.01312 0.01607 0.56278 0.27537 11 12 13 14 15 11 1PY 1.03838 12 1PZ 0.03061 0.98964 13 4 C 1S -0.39723 -0.09390 1.11927 14 1PX 0.40276 -0.05715 0.03918 1.09677 15 1PY -0.19896 -0.39301 -0.05141 0.04611 1.06624 16 1PZ -0.39532 0.80633 -0.00961 0.02848 0.02924 17 5 H 1S -0.00609 -0.01728 0.00397 -0.00205 -0.00688 18 6 H 1S 0.01311 -0.01606 0.03301 -0.04078 0.00496 19 7 H 1S 0.00997 0.00274 0.55680 0.79116 0.04380 20 8 H 1S 0.01461 0.00327 0.55357 -0.27241 -0.68865 21 9 H 1S 0.00014 0.00376 0.00229 -0.00969 -0.00108 22 10 H 1S 0.68270 0.32067 -0.00804 0.00465 -0.02177 16 17 18 19 20 16 1PZ 1.04857 17 5 H 1S 0.00979 0.85119 18 6 H 1S 0.06942 -0.02231 0.85891 19 7 H 1S 0.17202 0.00855 -0.01144 0.85119 20 8 H 1S -0.33404 -0.00277 0.00639 -0.00050 0.84628 21 9 H 1S 0.00731 -0.00050 0.08889 -0.00277 0.01549 22 10 H 1S -0.01308 -0.01144 -0.00279 -0.02231 0.08889 21 22 21 9 H 1S 0.84628 22 10 H 1S 0.00639 0.85890 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11927 2 1PX 0.00000 1.09676 3 1PY 0.00000 0.00000 1.06624 4 1PZ 0.00000 0.00000 0.00000 1.04858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10589 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97887 7 1PY 0.00000 1.03839 8 1PZ 0.00000 0.00000 0.98964 9 3 C 1S 0.00000 0.00000 0.00000 1.10588 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97886 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03838 12 1PZ 0.00000 0.98964 13 4 C 1S 0.00000 0.00000 1.11927 14 1PX 0.00000 0.00000 0.00000 1.09677 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06624 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04857 17 5 H 1S 0.00000 0.85119 18 6 H 1S 0.00000 0.00000 0.85891 19 7 H 1S 0.00000 0.00000 0.00000 0.85119 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84628 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 0.84628 22 10 H 1S 0.00000 0.85890 Gross orbital populations: 1 1 1 C 1S 1.11927 2 1PX 1.09676 3 1PY 1.06624 4 1PZ 1.04858 5 2 C 1S 1.10589 6 1PX 0.97887 7 1PY 1.03839 8 1PZ 0.98964 9 3 C 1S 1.10588 10 1PX 0.97886 11 1PY 1.03838 12 1PZ 0.98964 13 4 C 1S 1.11927 14 1PX 1.09677 15 1PY 1.06624 16 1PZ 1.04857 17 5 H 1S 0.85119 18 6 H 1S 0.85891 19 7 H 1S 0.85119 20 8 H 1S 0.84628 21 9 H 1S 0.84628 22 10 H 1S 0.85890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330853 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.330850 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851195 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851191 0.000000 0.000000 0.000000 8 H 0.000000 0.846279 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 10 H 0.000000 0.000000 0.000000 0.858903 Mulliken charges: 1 1 C -0.330853 2 C -0.112780 3 C -0.112764 4 C -0.330850 5 H 0.148805 6 H 0.141093 7 H 0.148809 8 H 0.153721 9 H 0.153721 10 H 0.141097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028327 2 C 0.028313 3 C 0.028333 4 C -0.028319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1407 Z= -0.0002 Tot= 0.1407 N-N= 7.061392584767D+01 E-N=-1.143486837691D+02 KE=-1.311226479504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034269 -1.013612 2 O -0.941878 -0.919823 3 O -0.803060 -0.789470 4 O -0.682879 -0.673320 5 O -0.614472 -0.577960 6 O -0.545005 -0.475618 7 O -0.536137 -0.497966 8 O -0.471452 -0.460350 9 O -0.435126 -0.423451 10 O -0.414056 -0.384380 11 O -0.358665 -0.340183 12 V 0.019088 -0.241671 13 V 0.063992 -0.213157 14 V 0.160007 -0.164525 15 V 0.195558 -0.190117 16 V 0.210945 -0.216142 17 V 0.214487 -0.144712 18 V 0.217475 -0.161011 19 V 0.232866 -0.178442 20 V 0.233284 -0.206492 21 V 0.235796 -0.191524 22 V 0.242682 -0.194850 Total kinetic energy from orbitals=-1.311226479504D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|HZ4315|25-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.5310679107,-0.4464500647,0.062259 8993|C,-0.710557782,0.5799587744,-0.1651079189|C,0.7202608598,0.585075 3675,0.17558403|C,1.5469961613,-0.4372574736,-0.0474787558|H,-2.582619 219,-0.4298716531,-0.1839398485|H,-1.0696494691,1.5079131876,-0.619226 0852|H,2.5984490535,-0.413251087,0.1986168716|H,1.2349508658,-1.368885 3769,-0.4986512281|H,-1.2133315607,-1.3743178381,0.517216782|H,1.07354 70311,1.5171997339,0.6256772536||Version=EM64W-G09RevD.01|State=1-A|HF =0.0464528|RMSD=4.179e-009|RMSF=4.628e-005|Dipole=-0.0001523,0.0553573 ,-0.0001959|PG=C01 [X(C4H6)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 25 16:36:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5310679107,-0.4464500647,0.0622598993 C,0,-0.710557782,0.5799587744,-0.1651079189 C,0,0.7202608598,0.5850753675,0.17558403 C,0,1.5469961613,-0.4372574736,-0.0474787558 H,0,-2.582619219,-0.4298716531,-0.1839398485 H,0,-1.0696494691,1.5079131876,-0.6192260852 H,0,2.5984490535,-0.413251087,0.1986168716 H,0,1.2349508658,-1.3688853769,-0.4986512281 H,0,-1.2133315607,-1.3743178381,0.517216782 H,0,1.0735470311,1.5171997339,0.6256772536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4708 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3336 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.2518 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.4678 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.2789 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1745 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.4521 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.3686 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.171 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 114.3625 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.4616 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 123.2526 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 123.4679 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 113.2781 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.2796 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.1219 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -0.2533 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -179.4109 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 43.6142 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -137.1796 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -137.1746 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,10) 42.0315 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) 179.2799 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -0.2428 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,7) 0.1277 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,8) -179.395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531068 -0.446450 0.062260 2 6 0 -0.710558 0.579959 -0.165108 3 6 0 0.720261 0.585075 0.175584 4 6 0 1.546996 -0.437257 -0.047479 5 1 0 -2.582619 -0.429872 -0.183940 6 1 0 -1.069649 1.507913 -0.619226 7 1 0 2.598449 -0.413251 0.198617 8 1 0 1.234951 -1.368885 -0.498651 9 1 0 -1.213332 -1.374318 0.517217 10 1 0 1.073547 1.517200 0.625677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333585 0.000000 3 C 2.478985 1.470829 0.000000 4 C 3.080033 2.478934 1.333571 0.000000 5 H 1.080115 2.127140 3.473959 4.131876 0.000000 6 H 2.120581 1.093741 2.164978 3.310199 2.496710 7 H 4.131901 3.473944 2.127152 1.080135 5.195199 8 H 2.969237 2.773851 2.130132 1.081138 3.943936 9 H 1.081148 2.130152 2.773935 2.969238 1.805145 10 H 3.310193 2.164900 1.093733 2.120659 4.220677 6 7 8 9 10 6 H 0.000000 7 H 4.220745 0.000000 8 H 3.688047 1.805145 0.000000 9 H 3.101516 3.943961 2.650680 0.000000 10 H 2.478540 2.496867 3.101557 3.688150 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 -1.536745 -0.479406 0.100507 2 6 0 -0.720133 0.544956 -0.149045 3 6 0 0.720171 0.544969 0.149057 4 6 0 1.536724 -0.479425 -0.100486 5 1 0 -2.595079 -0.459085 -0.114353 6 1 0 -1.089632 1.474958 -0.590447 7 1 0 2.595083 -0.459160 0.114355 8 1 0 1.208520 -1.409143 -0.544070 9 1 0 -1.208558 -1.409196 0.543974 10 1 0 1.089566 1.475059 0.590340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4664585 5.6068203 4.6159918 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.904026811625 -0.905945647090 0.189929952579 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 -1.360854006252 1.029817791311 -0.281653674649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.360925351387 1.029842126307 0.281677142402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.903986640785 -0.905981546010 -0.189890109701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.903988853672 -0.867545723308 -0.216096697391 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.059105820251 2.787267246311 -1.115783123581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.903996873274 -0.867686862327 0.216099234506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.283771965576 -2.662893512620 -1.028142388922 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 -2.283842965177 -2.662994982356 1.027962546204 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 2.058981754482 2.787457487195 1.115580565399 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 70.6139258477 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\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) = 0.464528396304E-01 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.64D-01 Max=3.21D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.18D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.17D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.53D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.15D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.89D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.70D-07 Max=3.42D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.71D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.82D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03427 -0.94188 -0.80306 -0.68288 -0.61447 Alpha occ. eigenvalues -- -0.54501 -0.53614 -0.47145 -0.43513 -0.41406 Alpha occ. eigenvalues -- -0.35866 Alpha virt. eigenvalues -- 0.01909 0.06399 0.16001 0.19556 0.21095 Alpha virt. eigenvalues -- 0.21449 0.21747 0.23287 0.23328 0.23580 Alpha virt. eigenvalues -- 0.24268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03427 -0.94188 -0.80306 -0.68288 -0.61447 1 1 C 1S 0.36796 0.47752 0.37284 -0.22811 0.04189 2 1PX 0.11663 0.02817 -0.10532 0.12956 -0.34901 3 1PY 0.10361 0.09741 -0.13139 0.29763 0.14039 4 1PZ -0.02159 -0.02710 0.01852 -0.11537 -0.09239 5 2 C 1S 0.50824 0.32418 -0.28430 0.30960 -0.00262 6 1PX 0.05437 -0.22611 -0.23191 -0.14684 -0.29174 7 1PY -0.08955 -0.10337 -0.23200 0.13423 0.30532 8 1PZ 0.03890 0.01344 0.01196 -0.12675 -0.11527 9 3 C 1S 0.50825 -0.32417 -0.28431 -0.30959 -0.00260 10 1PX -0.05436 -0.22609 0.23191 -0.14684 0.29175 11 1PY -0.08956 0.10337 -0.23202 -0.13423 0.30533 12 1PZ -0.03891 0.01344 -0.01196 -0.12674 0.11525 13 4 C 1S 0.36798 -0.47750 0.37286 0.22808 0.04191 14 1PX -0.11663 0.02817 0.10532 0.12952 0.34902 15 1PY 0.10362 -0.09741 -0.13140 -0.29762 0.14037 16 1PZ 0.02158 -0.02709 -0.01854 -0.11538 0.09239 17 5 H 1S 0.12222 0.21101 0.22843 -0.17542 0.25377 18 6 H 1S 0.18128 0.13825 -0.19914 0.27705 0.26559 19 7 H 1S 0.12222 -0.21099 0.22844 0.17539 0.25378 20 8 H 1S 0.14557 -0.17396 0.22773 0.26511 -0.14703 21 9 H 1S 0.14556 0.17397 0.22771 -0.26513 -0.14705 22 10 H 1S 0.18128 -0.13822 -0.19917 -0.27703 0.26559 6 7 8 9 10 O O O O O Eigenvalues -- -0.54501 -0.53614 -0.47145 -0.43513 -0.41406 1 1 C 1S -0.01890 0.01351 0.01569 0.00790 -0.04559 2 1PX 0.15440 0.44976 -0.19093 0.31171 -0.14045 3 1PY 0.40472 0.06845 0.38530 -0.11602 0.06281 4 1PZ -0.16262 0.15039 -0.08116 0.12436 0.42784 5 2 C 1S 0.00878 0.05337 -0.08170 -0.05083 0.02538 6 1PX -0.31014 -0.04200 -0.05909 -0.40163 -0.08456 7 1PY -0.30626 -0.24306 -0.20980 0.14834 0.32381 8 1PZ 0.00012 0.24449 0.24995 -0.10891 0.39361 9 3 C 1S 0.00880 -0.05336 0.08170 -0.05079 -0.02539 10 1PX 0.31016 -0.04190 -0.05907 0.40167 -0.08437 11 1PY -0.30637 0.24299 0.20976 0.14853 -0.32369 12 1PZ -0.00016 0.24448 0.24990 0.10870 0.39373 13 4 C 1S -0.01890 -0.01350 -0.01568 0.00788 0.04561 14 1PX -0.15449 0.44971 -0.19095 -0.31166 -0.14061 15 1PY 0.40479 -0.06837 -0.38522 -0.11599 -0.06293 16 1PZ 0.16264 0.15043 -0.08118 -0.12460 0.42780 17 5 H 1S -0.09465 -0.32583 0.16997 -0.27266 0.01798 18 6 H 1S -0.11277 -0.17805 -0.25843 0.23389 0.14531 19 7 H 1S -0.09472 0.32581 -0.16996 -0.27266 -0.01812 20 8 H 1S -0.27153 -0.09466 0.30979 0.21679 -0.04686 21 9 H 1S -0.27150 0.09460 -0.30984 0.21675 0.04699 22 10 H 1S -0.11287 0.17802 0.25838 0.23399 -0.14517 11 12 13 14 15 O V V V V Eigenvalues -- -0.35866 0.01909 0.06399 0.16001 0.19556 1 1 C 1S 0.02222 0.02339 -0.03256 -0.00385 -0.08262 2 1PX -0.06952 -0.07559 -0.10430 0.13615 -0.01793 3 1PY 0.23020 0.22708 0.12879 -0.00106 -0.29853 4 1PZ 0.49673 0.48351 0.41068 0.03010 0.08836 5 2 C 1S -0.00539 -0.00880 0.00687 0.27207 -0.03530 6 1PX -0.07071 0.08435 0.08985 0.57657 -0.04413 7 1PY 0.10807 -0.16493 -0.21214 -0.02107 -0.35293 8 1PZ 0.41783 -0.41451 -0.49607 0.11876 0.19778 9 3 C 1S -0.00541 0.00879 0.00688 -0.27201 -0.03535 10 1PX 0.07071 0.08434 -0.08983 0.57660 0.04417 11 1PY 0.10800 0.16490 -0.21210 0.02112 -0.35281 12 1PZ -0.41782 -0.41451 0.49610 0.11877 -0.19770 13 4 C 1S 0.02220 -0.02337 -0.03258 0.00384 -0.08258 14 1PX 0.06953 -0.07561 0.10431 0.13619 0.01790 15 1PY 0.23024 -0.22710 0.12881 0.00105 -0.29842 16 1PZ -0.49667 0.48349 -0.41068 0.03012 -0.08835 17 5 H 1S -0.01019 -0.00713 0.01013 0.21670 0.08742 18 6 H 1S -0.05921 -0.04617 0.05913 0.05901 0.39831 19 7 H 1S -0.01018 0.00713 0.01013 -0.21673 0.08738 20 8 H 1S -0.00832 -0.00162 -0.00247 0.09528 -0.25075 21 9 H 1S -0.00830 0.00160 -0.00249 -0.09525 -0.25081 22 10 H 1S -0.05924 0.04619 0.05910 -0.05908 0.39822 16 17 18 19 20 V V V V V Eigenvalues -- 0.21095 0.21449 0.21747 0.23287 0.23328 1 1 C 1S -0.08119 0.18996 0.09305 0.17492 0.41298 2 1PX -0.08274 0.22497 0.44254 -0.37008 -0.12124 3 1PY 0.18090 0.36346 0.12593 0.07765 0.08560 4 1PZ -0.10518 -0.11454 0.04423 -0.10102 -0.05281 5 2 C 1S 0.24801 -0.38889 -0.26650 0.04459 -0.22719 6 1PX 0.04636 0.15197 0.17562 0.22138 0.20390 7 1PY 0.29713 0.22783 0.14674 -0.12095 0.04151 8 1PZ -0.07645 -0.03255 -0.04363 0.08629 0.00675 9 3 C 1S -0.24812 0.38895 -0.26641 -0.04096 -0.22784 10 1PX 0.04632 0.15200 -0.17553 0.22459 -0.20038 11 1PY -0.29718 -0.22790 0.14679 0.12031 0.04342 12 1PZ -0.07642 -0.03258 0.04367 0.08639 -0.00537 13 4 C 1S 0.08124 -0.18999 0.09295 -0.18136 0.41017 14 1PX -0.08287 0.22500 -0.44249 -0.37192 0.11544 15 1PY -0.18090 -0.36356 0.12598 -0.07902 0.08437 16 1PZ -0.10524 -0.11457 -0.04422 -0.10185 0.05120 17 5 H 1S -0.04564 0.02308 0.34945 -0.45681 -0.39721 18 6 H 1S -0.43753 0.14740 0.10936 0.14811 0.17848 19 7 H 1S 0.04574 -0.02310 0.34948 0.46296 -0.38999 20 8 H 1S -0.30230 -0.13578 -0.13549 -0.08093 -0.16135 21 9 H 1S 0.30218 0.13574 -0.13561 0.08341 -0.16007 22 10 H 1S 0.43766 -0.14737 0.10919 -0.15096 0.17609 21 22 V V Eigenvalues -- 0.23580 0.24268 1 1 C 1S -0.19235 0.37740 2 1PX -0.08148 0.06760 3 1PY 0.30541 -0.14929 4 1PZ -0.14449 0.06745 5 2 C 1S -0.18467 0.01375 6 1PX 0.11802 0.01994 7 1PY -0.15670 0.28454 8 1PZ 0.10727 -0.07907 9 3 C 1S -0.18467 -0.01381 10 1PX -0.11796 0.01991 11 1PY -0.15659 -0.28465 12 1PZ -0.10721 -0.07911 13 4 C 1S -0.19224 -0.37749 14 1PX 0.08142 0.06768 15 1PY 0.30530 0.14937 16 1PZ 0.14447 0.06753 17 5 H 1S 0.01631 -0.16792 18 6 H 1S 0.28376 -0.20821 19 7 H 1S 0.01630 0.16789 20 8 H 1S 0.42116 0.40837 21 9 H 1S 0.42135 -0.40820 22 10 H 1S 0.28365 0.20835 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11927 2 1PX -0.03919 1.09676 3 1PY -0.05140 -0.04611 1.06624 4 1PZ 0.00962 0.02848 -0.02924 1.04858 5 2 C 1S 0.32536 0.32260 0.39069 -0.09083 1.10589 6 1PX -0.29935 -0.11340 -0.39348 -0.05556 -0.01184 7 1PY -0.39722 -0.40278 -0.19894 0.39537 0.05854 8 1PZ 0.09394 -0.05710 0.39298 0.80632 -0.02462 9 3 C 1S -0.00448 -0.01848 0.00073 -0.01490 0.26147 10 1PX 0.01090 0.02895 0.00681 -0.00277 -0.46141 11 1PY 0.00801 -0.00172 -0.01011 -0.02984 -0.02321 12 1PZ 0.00447 0.02061 0.01239 -0.00967 -0.10442 13 4 C 1S -0.01093 -0.01274 0.01767 0.03111 -0.00449 14 1PX 0.01274 0.00740 0.00479 0.00077 0.01849 15 1PY 0.01768 -0.00479 0.04573 0.09502 0.00073 16 1PZ -0.03111 0.00077 -0.09502 -0.14343 0.01490 17 5 H 1S 0.55681 -0.79115 0.04384 -0.17203 -0.01426 18 6 H 1S -0.00804 -0.00465 -0.02176 0.01306 0.56277 19 7 H 1S 0.00397 0.00205 -0.00688 -0.00979 0.05262 20 8 H 1S 0.00229 0.00969 -0.00107 -0.00731 -0.01920 21 9 H 1S 0.55356 0.27238 -0.68868 0.33399 0.00428 22 10 H 1S 0.03301 0.04078 0.00496 -0.06942 -0.02074 6 7 8 9 10 6 1PX 0.97887 7 1PY -0.02698 1.03839 8 1PZ 0.00876 -0.03061 0.98964 9 3 C 1S 0.46139 -0.02319 0.10441 1.10588 10 1PX -0.63860 0.02259 -0.17956 0.01185 0.97886 11 1PY -0.02260 0.09205 -0.01942 0.05854 0.02698 12 1PZ -0.17957 0.01942 0.18420 0.02463 0.00876 13 4 C 1S -0.01090 0.00801 -0.00447 0.32537 0.29934 14 1PX 0.02895 0.00173 0.02061 -0.32259 -0.11337 15 1PY -0.00681 -0.01011 -0.01239 0.39071 0.39349 16 1PZ -0.00277 0.02983 -0.00966 0.09085 -0.05555 17 5 H 1S -0.00123 0.00997 -0.00274 0.05262 -0.07816 18 6 H 1S -0.27540 0.68267 -0.32072 -0.02075 0.02952 19 7 H 1S 0.07816 -0.00609 0.01728 -0.01426 0.00123 20 8 H 1S -0.02847 0.00013 -0.00375 0.00427 -0.01140 21 9 H 1S 0.01140 0.01461 -0.00329 -0.01920 0.02847 22 10 H 1S -0.02951 0.01312 0.01607 0.56278 0.27537 11 12 13 14 15 11 1PY 1.03838 12 1PZ 0.03061 0.98964 13 4 C 1S -0.39723 -0.09390 1.11927 14 1PX 0.40276 -0.05715 0.03918 1.09677 15 1PY -0.19896 -0.39301 -0.05141 0.04611 1.06624 16 1PZ -0.39532 0.80633 -0.00961 0.02848 0.02924 17 5 H 1S -0.00609 -0.01728 0.00397 -0.00205 -0.00688 18 6 H 1S 0.01311 -0.01606 0.03301 -0.04078 0.00496 19 7 H 1S 0.00997 0.00274 0.55680 0.79116 0.04380 20 8 H 1S 0.01461 0.00327 0.55357 -0.27241 -0.68865 21 9 H 1S 0.00014 0.00376 0.00229 -0.00969 -0.00108 22 10 H 1S 0.68270 0.32067 -0.00804 0.00465 -0.02177 16 17 18 19 20 16 1PZ 1.04857 17 5 H 1S 0.00979 0.85119 18 6 H 1S 0.06942 -0.02231 0.85891 19 7 H 1S 0.17202 0.00855 -0.01144 0.85119 20 8 H 1S -0.33404 -0.00277 0.00639 -0.00050 0.84628 21 9 H 1S 0.00731 -0.00050 0.08889 -0.00277 0.01549 22 10 H 1S -0.01308 -0.01144 -0.00279 -0.02231 0.08889 21 22 21 9 H 1S 0.84628 22 10 H 1S 0.00639 0.85890 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11927 2 1PX 0.00000 1.09676 3 1PY 0.00000 0.00000 1.06624 4 1PZ 0.00000 0.00000 0.00000 1.04858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10589 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97887 7 1PY 0.00000 1.03839 8 1PZ 0.00000 0.00000 0.98964 9 3 C 1S 0.00000 0.00000 0.00000 1.10588 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97886 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03838 12 1PZ 0.00000 0.98964 13 4 C 1S 0.00000 0.00000 1.11927 14 1PX 0.00000 0.00000 0.00000 1.09677 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06624 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04857 17 5 H 1S 0.00000 0.85119 18 6 H 1S 0.00000 0.00000 0.85891 19 7 H 1S 0.00000 0.00000 0.00000 0.85119 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84628 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 0.84628 22 10 H 1S 0.00000 0.85890 Gross orbital populations: 1 1 1 C 1S 1.11927 2 1PX 1.09676 3 1PY 1.06624 4 1PZ 1.04858 5 2 C 1S 1.10589 6 1PX 0.97887 7 1PY 1.03839 8 1PZ 0.98964 9 3 C 1S 1.10588 10 1PX 0.97886 11 1PY 1.03838 12 1PZ 0.98964 13 4 C 1S 1.11927 14 1PX 1.09677 15 1PY 1.06624 16 1PZ 1.04857 17 5 H 1S 0.85119 18 6 H 1S 0.85891 19 7 H 1S 0.85119 20 8 H 1S 0.84628 21 9 H 1S 0.84628 22 10 H 1S 0.85890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330853 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.330850 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851195 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851191 0.000000 0.000000 0.000000 8 H 0.000000 0.846279 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 10 H 0.000000 0.000000 0.000000 0.858903 Mulliken charges: 1 1 C -0.330853 2 C -0.112780 3 C -0.112764 4 C -0.330850 5 H 0.148805 6 H 0.141093 7 H 0.148809 8 H 0.153721 9 H 0.153721 10 H 0.141097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028327 2 C 0.028313 3 C 0.028333 4 C -0.028319 APT charges: 1 1 C -0.427003 2 C -0.085596 3 C -0.085581 4 C -0.427005 5 H 0.195638 6 H 0.149128 7 H 0.195642 8 H 0.167812 9 H 0.167811 10 H 0.149137 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063554 2 C 0.063532 3 C 0.063556 4 C -0.063551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1407 Z= -0.0002 Tot= 0.1407 N-N= 7.061392584767D+01 E-N=-1.143486837677D+02 KE=-1.311226479511D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034269 -1.013612 2 O -0.941878 -0.919823 3 O -0.803060 -0.789470 4 O -0.682879 -0.673320 5 O -0.614472 -0.577960 6 O -0.545005 -0.475618 7 O -0.536137 -0.497966 8 O -0.471452 -0.460350 9 O -0.435126 -0.423451 10 O -0.414056 -0.384380 11 O -0.358665 -0.340183 12 V 0.019088 -0.241671 13 V 0.063992 -0.213157 14 V 0.160007 -0.164525 15 V 0.195558 -0.190117 16 V 0.210945 -0.216142 17 V 0.214487 -0.144712 18 V 0.217475 -0.161011 19 V 0.232866 -0.178442 20 V 0.233284 -0.206492 21 V 0.235796 -0.191524 22 V 0.242682 -0.194850 Total kinetic energy from orbitals=-1.311226479511D+01 Exact polarizability: 50.274 0.000 36.733 -3.149 0.000 11.058 Approx polarizability: 30.412 0.000 29.300 -1.558 0.000 7.073 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1974 -0.0931 -0.0309 6.5381 7.9113 12.3842 Low frequencies --- 79.5290 281.7631 432.9343 Diagonal vibrational polarizability: 1.8216058 2.9424595 5.6412866 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 79.5286 281.7631 432.9343 Red. masses -- 1.6709 2.2517 1.3776 Frc consts -- 0.0062 0.1053 0.1521 IR Inten -- 0.2012 0.7187 7.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 6 -0.02 0.06 0.11 0.01 0.08 -0.08 -0.05 0.07 -0.07 3 6 0.02 0.06 -0.11 -0.01 0.08 0.08 -0.05 -0.07 -0.07 4 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 5 1 0.03 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 6 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 7 1 -0.03 -0.05 -0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 8 1 -0.17 -0.17 0.40 -0.39 0.10 -0.22 0.27 0.06 -0.29 9 1 0.17 -0.17 -0.40 0.39 0.10 0.22 0.27 -0.06 -0.29 10 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 600.5940 675.7088 915.3560 Red. masses -- 1.7195 1.3248 1.5081 Frc consts -- 0.3654 0.3564 0.7445 IR Inten -- 1.7995 0.5524 5.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 2 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 5 1 0.11 -0.38 -0.29 0.08 -0.16 -0.52 0.13 0.53 -0.16 6 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.02 7 1 0.11 0.38 -0.29 -0.08 -0.16 0.52 -0.13 0.53 0.16 8 1 0.27 -0.24 0.28 0.15 0.11 -0.36 0.36 -0.16 0.02 9 1 0.27 0.24 0.28 -0.15 0.11 0.36 -0.36 -0.16 -0.02 10 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.02 7 8 9 A A A Frequencies -- 935.3334 973.4351 1038.8897 Red. masses -- 1.1657 1.3878 1.5468 Frc consts -- 0.6009 0.7748 0.9836 IR Inten -- 29.4176 4.5250 38.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 2 6 -0.01 0.02 0.07 0.04 -0.05 -0.11 -0.07 0.08 0.00 3 6 -0.01 -0.02 0.07 -0.04 -0.05 0.11 -0.07 -0.08 0.00 4 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 5 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.43 -0.20 6 1 0.20 -0.19 -0.54 -0.05 0.25 0.60 -0.20 -0.07 -0.19 7 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 0.12 -0.43 -0.20 8 1 0.14 0.04 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 9 1 0.14 -0.04 -0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 10 1 0.20 0.19 -0.54 0.05 0.25 -0.60 -0.20 0.07 -0.19 10 11 12 A A A Frequencies -- 1045.1408 1046.9666 1136.6374 Red. masses -- 1.3426 1.3381 1.6141 Frc consts -- 0.8641 0.8642 1.2286 IR Inten -- 17.3415 135.5582 0.0748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.11 -0.07 0.09 3 6 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.11 -0.07 -0.09 4 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 5 1 0.09 -0.18 -0.43 0.07 -0.21 -0.42 0.04 -0.04 -0.01 6 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 7 1 -0.09 -0.18 0.43 0.07 0.21 -0.42 -0.04 -0.04 0.01 8 1 -0.09 -0.19 0.46 0.13 0.17 -0.46 -0.27 0.12 0.00 9 1 0.09 -0.19 -0.46 0.13 -0.17 -0.46 0.27 0.12 0.00 10 1 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 13 14 15 A A A Frequencies -- 1259.5624 1286.3941 1328.7141 Red. masses -- 1.1419 1.3840 1.0878 Frc consts -- 1.0674 1.3494 1.1315 IR Inten -- 0.3224 0.2129 10.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.04 -0.01 2 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 4 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.04 -0.01 5 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.02 -0.46 0.17 6 1 0.60 0.28 0.03 0.51 0.29 0.02 -0.14 -0.05 -0.02 7 1 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.02 0.46 0.17 8 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.03 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.03 10 1 0.60 -0.28 0.03 -0.50 0.29 -0.02 -0.14 0.05 -0.02 16 17 18 A A A Frequencies -- 1350.6233 1778.0312 1788.3998 Red. masses -- 1.2708 8.3951 9.0900 Frc consts -- 1.3658 15.6370 17.1294 IR Inten -- 24.7364 2.2108 0.9083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 2 6 0.08 0.00 0.02 0.27 0.33 -0.06 -0.37 -0.28 0.05 3 6 -0.08 0.00 -0.02 0.27 -0.33 -0.06 0.37 -0.29 -0.05 4 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 5 1 -0.01 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 6 1 -0.09 -0.06 0.00 -0.24 0.06 -0.10 -0.01 -0.20 0.09 7 1 0.01 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 8 1 0.43 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.07 9 1 -0.43 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.07 10 1 0.09 -0.06 0.00 -0.24 -0.06 -0.10 0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5143 2723.5993 2746.5485 Red. masses -- 1.0804 1.0834 1.0828 Frc consts -- 4.7146 4.7351 4.8123 IR Inten -- 34.4494 0.0755 72.3780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 2 6 0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 3 6 0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 4 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 0.03 0.02 0.01 5 1 0.39 0.02 0.07 0.42 0.02 0.07 -0.29 -0.01 -0.05 6 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 -0.19 0.51 -0.24 7 1 0.39 -0.02 0.07 -0.42 0.02 -0.07 -0.29 0.01 -0.05 8 1 0.11 0.39 0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 9 1 0.11 -0.39 0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 10 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 -0.19 -0.51 -0.24 22 23 24 A A A Frequencies -- 2752.7803 2784.4235 2790.5185 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8456 4.8191 4.8376 IR Inten -- 128.7143 140.9106 74.9249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 2 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 5 1 0.24 0.01 0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 6 1 0.21 -0.53 0.25 -0.01 0.04 -0.02 0.00 0.02 -0.01 7 1 -0.24 0.01 -0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 8 1 -0.05 -0.20 -0.09 -0.15 -0.43 -0.20 0.15 0.43 0.20 9 1 0.05 -0.20 0.09 -0.15 0.42 -0.20 -0.15 0.43 -0.20 10 1 -0.21 -0.53 -0.25 -0.01 -0.04 -0.02 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 84.07261 321.88319 390.97582 X 0.99998 0.00000 0.00652 Y 0.00000 1.00000 0.00000 Z -0.00652 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03023 0.26908 0.22153 Rotational constants (GHZ): 21.46646 5.60682 4.61599 Zero-point vibrational energy 206196.7 (Joules/Mol) 49.28219 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.42 405.39 622.90 864.12 972.19 (Kelvin) 1316.99 1345.73 1400.55 1494.73 1503.72 1506.35 1635.37 1812.23 1850.83 1911.72 1943.24 2558.19 2573.11 3915.65 3918.65 3951.67 3960.63 4006.16 4014.93 Zero-point correction= 0.078536 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051334 Sum of electronic and zero-point Energies= 0.124989 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097787 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.164 69.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.203 7.820 Vibration 1 0.600 1.963 3.902 Vibration 2 0.681 1.707 1.523 Vibration 3 0.794 1.398 0.849 Vibration 4 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.244248D-23 -23.612168 -54.369027 Total V=0 0.325004D+13 12.511888 28.809687 Vib (Bot) 0.424739D-35 -35.371878 -81.446760 Vib (Bot) 1 0.258974D+01 0.413256 0.951558 Vib (Bot) 2 0.681717D+00 -0.166396 -0.383141 Vib (Bot) 3 0.401537D+00 -0.396274 -0.912455 Vib (Bot) 4 0.248468D+00 -0.604729 -1.392440 Vib (V=0) 0.565169D+01 0.752178 1.731955 Vib (V=0) 1 0.313757D+01 0.496593 1.143448 Vib (V=0) 2 0.134542D+01 0.128858 0.296707 Vib (V=0) 3 0.114127D+01 0.057390 0.132145 Vib (V=0) 4 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368212D+05 4.566098 10.513829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080887 0.000098381 0.000006819 2 6 0.000029935 -0.000101176 0.000061418 3 6 -0.000057403 -0.000089494 -0.000069292 4 6 -0.000053220 0.000100824 -0.000012681 5 1 0.000003417 -0.000001267 -0.000005284 6 1 -0.000011779 -0.000006941 -0.000027635 7 1 -0.000012807 -0.000001050 0.000005354 8 1 0.000001499 0.000002853 0.000017722 9 1 -0.000004689 0.000010468 -0.000012200 10 1 0.000024159 -0.000012598 0.000035780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101176 RMS 0.000046278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133604 RMS 0.000037934 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.01923 0.02097 0.02550 0.02713 Eigenvalues --- 0.04659 0.04742 0.08557 0.08611 0.10486 Eigenvalues --- 0.10540 0.10958 0.11253 0.13376 0.14126 Eigenvalues --- 0.26891 0.26926 0.27522 0.27650 0.28094 Eigenvalues --- 0.28162 0.42668 0.77662 0.78832 Angle between quadratic step and forces= 80.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00891813 RMS(Int)= 0.00003275 Iteration 2 RMS(Cart)= 0.00004676 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 2.52011 -0.00013 0.00000 -0.00029 -0.00029 2.51982 R2 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04307 -0.00002 0.00000 -0.00002 -0.00002 2.04305 R4 2.77946 -0.00010 0.00000 -0.00009 -0.00009 2.77938 R5 2.06687 0.00001 0.00000 0.00005 0.00005 2.06692 R6 2.52008 -0.00012 0.00000 -0.00027 -0.00027 2.51982 R7 2.06685 0.00001 0.00000 0.00007 0.00007 2.06692 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04305 -0.00001 0.00000 0.00000 0.00000 2.04305 A1 2.15115 0.00000 0.00000 0.00011 0.00011 2.15126 A2 2.15492 0.00000 0.00000 -0.00010 -0.00010 2.15482 A3 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 A4 2.16725 -0.00001 0.00000 -0.00046 -0.00046 2.16679 A5 2.11974 -0.00001 0.00000 0.00040 0.00040 2.12013 A6 1.99611 0.00002 0.00000 0.00007 0.00007 1.99618 A7 2.16719 0.00000 0.00000 -0.00040 -0.00040 2.16679 A8 1.99600 0.00003 0.00000 0.00018 0.00018 1.99618 A9 2.11990 -0.00003 0.00000 0.00023 0.00023 2.12013 A10 2.15116 0.00000 0.00000 0.00010 0.00010 2.15126 A11 2.15492 0.00000 0.00000 -0.00010 -0.00010 2.15482 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 3.12902 0.00001 0.00000 -0.00009 -0.00009 3.12893 D2 0.00213 0.00000 0.00000 -0.00039 -0.00039 0.00174 D3 -0.00442 0.00000 0.00000 -0.00041 -0.00041 -0.00483 D4 -3.13131 -0.00001 0.00000 -0.00071 -0.00071 -3.13202 D5 0.76121 0.00001 0.00000 0.01662 0.01662 0.77783 D6 -2.39424 0.00002 0.00000 0.01699 0.01699 -2.37725 D7 -2.39415 0.00001 0.00000 0.01690 0.01690 -2.37725 D8 0.73359 0.00002 0.00000 0.01727 0.01727 0.75086 D9 3.12902 0.00001 0.00000 -0.00009 -0.00009 3.12893 D10 -0.00424 -0.00001 0.00000 -0.00060 -0.00060 -0.00483 D11 0.00223 0.00000 0.00000 -0.00049 -0.00049 0.00174 D12 -3.13103 -0.00002 0.00000 -0.00099 -0.00099 -3.13202 Item Value Threshold Converged? 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20,-0.00002416,0.00001260,-0.00003578|||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 25 16:36:31 2018.