Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butamonishfinal.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69022 1.19227 0. C 0.99257 2.40078 -0.0012 C -0.40226 2.4007 -0.00168 C -1.09986 1.1925 -0.00068 H 2.7899 1.19235 0.00063 H 1.54277 3.35292 -0.00126 H -0.95238 3.35298 -0.00263 H -2.19946 1.19268 -0.00086 H -0.61303 0.34923 -0.00021 H 1.20324 0.3491 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,5) 1.0997 estimate D2E/DX2 ! ! R3 R(1,10) 0.9737 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,9) 0.9737 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.993 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.9942 estimate D2E/DX2 ! ! A3 A(5,1,10) 120.0128 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.994 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9811 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0249 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A10 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,9) 120.008 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9846 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.0151 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0341 estimate D2E/DX2 ! ! D4 D(10,1,2,6) -179.9964 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0131 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -179.9995 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -179.9563 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0311 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 179.9881 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -0.0376 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D12 D(7,3,4,9) 179.975 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 1.690221 1.192271 0.000000 2 6 0 0.992567 2.400780 -0.001199 3 6 0 -0.402258 2.400702 -0.001678 4 6 0 -1.099859 1.192496 -0.000682 5 1 0 2.789901 1.192351 0.000634 6 1 0 1.542767 3.352923 -0.001258 7 1 0 -0.952380 3.352983 -0.002631 8 1 0 -2.199463 1.192679 -0.000862 9 1 0 -0.613031 0.349234 -0.000206 10 1 0 1.203244 0.349096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.416356 1.394825 0.000000 4 C 2.790080 2.416236 1.395138 0.000000 5 H 1.099680 2.165806 3.413209 3.889760 0.000000 6 H 2.165678 1.099680 2.165606 3.413344 2.494678 7 H 3.413506 2.165528 1.099761 2.165516 4.321228 8 H 3.889684 3.412999 2.165471 1.099604 4.989364 9 H 2.452689 2.605147 2.062268 0.973700 3.505823 10 H 0.973700 2.062473 2.605135 2.452674 1.796820 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.320988 2.494420 0.000000 9 H 3.697244 3.022858 1.796709 0.000000 10 H 3.022955 3.697305 3.505717 1.816276 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 1.395105 -0.571159 0.000009 2 6 0 0.697339 0.637286 -0.000047 3 6 0 -0.697486 0.637079 -0.000125 4 6 0 -1.394975 -0.571192 0.000130 5 1 0 2.494785 -0.570978 0.000327 6 1 0 1.247451 1.589480 0.000479 7 1 0 -1.247696 1.589310 -0.000177 8 1 0 -2.494579 -0.571110 0.000266 9 1 0 -0.908070 -1.414409 -0.000192 10 1 0 0.908206 -1.414379 -0.000508 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4823263 6.6739296 4.9033428 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636366588459 -1.079334329307 0.000017396179 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 1.317780312252 1.204295849226 -0.000088272107 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 -1.318057067560 1.203905394251 -0.000235587382 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 -2.636120669766 -1.079395735700 0.000245125017 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 4.714460858129 -1.078991903399 0.000618010049 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 2.357341556293 3.003681044717 0.000904426475 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 -2.357803476642 3.003360394958 -0.000334161150 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 -4.714071119332 -1.079241819548 0.000502792800 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 -1.716003188193 -2.672844935274 -0.000362471912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.716260389437 -2.672789852276 -0.000960566504 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 71.5075201964 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) = 0.735463160963E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0056 ********************************************************************** 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 -- -1.05542 -0.92088 -0.83143 -0.67815 -0.62773 Alpha occ. eigenvalues -- -0.55510 -0.50933 -0.46053 -0.45909 -0.43716 Alpha occ. eigenvalues -- -0.33555 Alpha virt. eigenvalues -- -0.00459 0.06857 0.17434 0.18015 0.20371 Alpha virt. eigenvalues -- 0.20982 0.21758 0.22525 0.22778 0.25059 Alpha virt. eigenvalues -- 0.26984 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05542 -0.92088 -0.83143 -0.67815 -0.62773 1 1 C 1S 0.37292 0.48308 0.34985 0.23006 -0.10133 2 1PX -0.11623 0.00048 0.04516 0.08010 -0.36694 3 1PY 0.08662 0.08742 -0.16545 -0.32585 -0.14498 4 1PZ -0.00002 -0.00002 -0.00004 -0.00007 -0.00015 5 2 C 1S 0.49105 0.30528 -0.32603 -0.32071 -0.01334 6 1PX -0.09301 0.21660 0.19910 -0.20132 -0.34230 7 1PY -0.10885 -0.10735 -0.23521 -0.13389 -0.22686 8 1PZ 0.00001 0.00002 -0.00003 -0.00010 -0.00014 9 3 C 1S 0.49131 -0.30479 -0.32610 0.32068 -0.01328 10 1PX 0.09286 0.21681 -0.19900 -0.20131 0.34236 11 1PY -0.10893 0.10744 -0.23524 0.13384 -0.22681 12 1PZ 0.00003 -0.00002 0.00000 -0.00003 -0.00005 13 4 C 1S 0.37330 -0.48293 0.34963 -0.23006 -0.10127 14 1PX 0.11626 0.00062 -0.04517 0.08008 0.36707 15 1PY 0.08674 -0.08738 -0.16552 0.32598 -0.14501 16 1PZ -0.00004 0.00004 -0.00003 -0.00002 -0.00008 17 5 H 1S 0.11685 0.22026 0.18430 0.16292 -0.28500 18 6 H 1S 0.15832 0.14514 -0.20414 -0.28501 -0.24671 19 7 H 1S 0.15841 -0.14491 -0.20419 0.28494 -0.24667 20 8 H 1S 0.11700 -0.22026 0.18422 -0.16294 -0.28505 21 9 H 1S 0.19821 -0.19482 0.26707 -0.25576 0.15205 22 10 H 1S 0.19808 0.19493 0.26716 0.25568 0.15197 6 7 8 9 10 O O O O O Eigenvalues -- -0.55510 -0.50933 -0.46053 -0.45909 -0.43716 1 1 C 1S 0.00274 -0.03404 -0.01746 -0.04434 0.00009 2 1PX -0.07192 0.51668 -0.34624 -0.06130 -0.00028 3 1PY 0.44551 0.02450 -0.02348 -0.40044 0.00019 4 1PZ 0.00011 0.00030 -0.00024 0.00017 0.41410 5 2 C 1S 0.02402 -0.07193 -0.02981 0.05764 -0.00014 6 1PX 0.19358 0.00432 0.45502 0.00709 -0.00006 7 1PY -0.39677 0.21960 0.10379 0.39566 -0.00046 8 1PZ 0.00003 0.00019 0.00000 0.00057 0.57292 9 3 C 1S 0.02396 0.07189 -0.03149 -0.05673 0.00000 10 1PX -0.19342 0.00442 -0.45461 0.02087 -0.00008 11 1PY -0.39700 -0.21932 0.09178 -0.39853 0.00050 12 1PZ 0.00009 0.00009 -0.00012 0.00061 0.57316 13 4 C 1S 0.00273 0.03405 -0.01613 0.04480 -0.00003 14 1PX 0.07216 0.51654 0.34428 -0.07167 0.00016 15 1PY 0.44550 -0.02471 -0.01141 0.40082 -0.00041 16 1PZ 0.00003 -0.00009 -0.00022 0.00042 0.41444 17 5 H 1S -0.05386 0.36346 -0.28612 -0.07090 -0.00008 18 6 H 1S -0.16279 0.10390 0.24275 0.31939 -0.00024 19 7 H 1S -0.16301 -0.10377 0.23308 -0.32655 0.00038 20 8 H 1S -0.05407 -0.36335 -0.28391 0.07942 -0.00010 21 9 H 1S -0.26706 0.18753 0.15405 -0.25107 0.00024 22 10 H 1S -0.26713 -0.18744 0.16152 0.24638 -0.00011 11 12 13 14 15 O V V V V Eigenvalues -- -0.33555 -0.00459 0.06857 0.17434 0.18015 1 1 C 1S 0.00005 0.00004 0.00004 -0.04292 0.18620 2 1PX -0.00024 -0.00021 -0.00015 0.21232 -0.13282 3 1PY -0.00017 -0.00017 -0.00011 -0.14478 0.36327 4 1PZ 0.58041 0.57316 0.40390 0.00008 0.00000 5 2 C 1S -0.00003 0.00004 0.00012 -0.15229 -0.09669 6 1PX -0.00011 0.00012 0.00009 0.58100 -0.07196 7 1PY -0.00005 0.00011 0.00016 -0.09950 0.44309 8 1PZ 0.40423 -0.41442 -0.58019 0.00008 0.00013 9 3 C 1S 0.00001 -0.00001 -0.00008 0.15270 -0.09510 10 1PX -0.00001 -0.00005 -0.00002 0.58063 0.07457 11 1PY -0.00007 -0.00004 0.00009 0.09758 0.44314 12 1PZ -0.40388 -0.41413 0.58040 -0.00001 -0.00013 13 4 C 1S -0.00009 0.00008 -0.00001 0.04204 0.18587 14 1PX -0.00021 0.00014 -0.00007 0.21171 0.13363 15 1PY 0.00004 0.00000 0.00009 0.14313 0.36327 16 1PZ -0.58018 0.57293 -0.40420 -0.00008 0.00000 17 5 H 1S -0.00003 -0.00001 0.00000 -0.22600 -0.01809 18 6 H 1S 0.00007 0.00003 -0.00011 -0.09803 -0.30316 19 7 H 1S -0.00004 0.00002 -0.00002 0.09943 -0.30315 20 8 H 1S 0.00006 -0.00002 -0.00002 0.22617 -0.01673 21 9 H 1S -0.00003 -0.00004 0.00006 -0.03704 0.11195 22 10 H 1S 0.00001 -0.00002 -0.00003 0.03655 0.11214 16 17 18 19 20 V V V V V Eigenvalues -- 0.20371 0.20982 0.21758 0.22525 0.22778 1 1 C 1S -0.23895 -0.03983 0.07164 -0.31702 0.20259 2 1PX 0.08683 -0.36478 0.04980 -0.18131 0.37326 3 1PY -0.33331 0.11497 0.17727 -0.11201 -0.01070 4 1PZ -0.00006 -0.00010 0.00005 -0.00006 0.00010 5 2 C 1S 0.47835 -0.27524 0.16674 0.25011 0.12765 6 1PX -0.02456 -0.18079 0.02326 0.22381 -0.26765 7 1PY -0.18938 -0.03438 0.43419 0.05416 -0.09640 8 1PZ 0.00011 -0.00010 0.00013 0.00011 -0.00006 9 3 C 1S -0.47732 -0.27713 -0.16680 0.25091 -0.12658 10 1PX -0.02538 0.18097 0.02358 -0.22238 -0.26870 11 1PY 0.19039 -0.03499 -0.43427 0.05197 0.09655 12 1PZ -0.00010 0.00001 0.00001 0.00000 0.00000 13 4 C 1S 0.23896 -0.03905 -0.07046 -0.31647 -0.20422 14 1PX 0.08610 0.36481 0.04829 0.17945 0.37457 15 1PY 0.33355 0.11561 -0.17722 -0.11321 0.01011 16 1PZ -0.00002 -0.00009 -0.00001 0.00002 -0.00004 17 5 H 1S 0.11452 0.37870 -0.09724 0.37956 -0.45821 18 6 H 1S -0.20712 0.30372 -0.46133 -0.30229 0.10031 19 7 H 1S 0.20508 0.30567 0.46152 -0.30057 -0.10159 20 8 H 1S -0.11522 0.37817 0.09499 0.37760 0.46052 21 9 H 1S 0.06009 -0.07640 -0.14859 0.06981 0.01046 22 10 H 1S -0.05939 -0.07620 0.14846 0.07059 -0.01032 21 22 V V Eigenvalues -- 0.25059 0.26984 1 1 C 1S -0.30232 0.32443 2 1PX 0.20491 -0.16622 3 1PY 0.29563 -0.24817 4 1PZ 0.00019 -0.00018 5 2 C 1S -0.05009 -0.01061 6 1PX -0.04849 0.04319 7 1PY -0.11788 0.14498 8 1PZ -0.00006 0.00005 9 3 C 1S -0.05005 0.01070 10 1PX 0.04842 0.04315 11 1PY -0.11795 -0.14504 12 1PZ 0.00000 -0.00002 13 4 C 1S -0.30240 -0.32459 14 1PX -0.20482 -0.16623 15 1PY 0.29550 0.24812 16 1PZ 0.00012 0.00012 17 5 H 1S 0.01152 -0.05153 18 6 H 1S 0.11673 -0.08552 19 7 H 1S 0.11670 0.08548 20 8 H 1S 0.01166 0.05164 21 9 H 1S 0.49668 0.52206 22 10 H 1S 0.49677 -0.52199 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12294 2 1PX 0.03854 1.10476 3 1PY -0.05014 0.04579 1.05939 4 1PZ 0.00005 0.00002 0.00005 1.01671 5 2 C 1S 0.28917 -0.24909 0.43232 -0.00011 1.10722 6 1PX 0.24020 -0.08058 0.33198 -0.00023 0.03170 7 1PY -0.42096 0.31262 -0.47127 -0.00020 0.06162 8 1PZ 0.00008 -0.00032 -0.00021 0.94373 -0.00003 9 3 C 1S -0.00460 0.01677 0.00638 0.00002 0.28986 10 1PX -0.00986 0.02180 -0.01572 0.00004 0.49290 11 1PY 0.01040 0.00784 0.00668 0.00000 -0.00672 12 1PZ 0.00000 -0.00001 0.00000 0.00587 -0.00003 13 4 C 1S -0.03457 0.02228 0.01281 -0.00006 -0.00460 14 1PX -0.02228 0.00611 0.00742 -0.00010 -0.01678 15 1PY 0.01281 -0.00742 -0.04060 -0.00005 0.00639 16 1PZ -0.00001 0.00011 0.00009 -0.33024 0.00001 17 5 H 1S 0.55288 0.81510 0.01427 0.00025 -0.01382 18 6 H 1S -0.01044 0.00382 -0.02951 0.00002 0.56618 19 7 H 1S 0.04335 -0.03389 0.05576 0.00000 -0.02039 20 8 H 1S 0.01346 -0.00851 -0.00662 0.00002 0.04818 21 9 H 1S 0.00064 -0.01839 -0.00044 0.00002 -0.01638 22 10 H 1S 0.59366 -0.38962 -0.68281 -0.00037 0.00420 6 7 8 9 10 6 1PX 0.99498 7 1PY 0.03765 1.04212 8 1PZ 0.00001 0.00004 0.98329 9 3 C 1S -0.49287 -0.00683 -0.00008 1.10717 10 1PX -0.64419 0.00300 -0.00012 -0.03170 0.99501 11 1PY -0.00320 0.10077 0.00001 0.06163 -0.03765 12 1PZ -0.00002 -0.00003 0.33024 -0.00003 0.00001 13 4 C 1S 0.00984 0.01039 0.00000 0.28927 -0.24016 14 1PX 0.02180 -0.00784 0.00002 0.24910 -0.08044 15 1PY 0.01571 0.00667 0.00002 0.43240 -0.33189 16 1PZ -0.00003 -0.00004 0.00584 -0.00011 0.00013 17 5 H 1S -0.00252 0.01312 -0.00002 0.04815 0.06436 18 6 H 1S 0.39911 0.69660 0.00033 -0.02039 -0.02409 19 7 H 1S 0.02407 0.00205 0.00001 0.56610 -0.39919 20 8 H 1S -0.06439 -0.00464 -0.00002 -0.01380 0.00249 21 9 H 1S 0.01882 0.00014 0.00001 0.00422 0.00754 22 10 H 1S -0.00756 0.01008 -0.00003 -0.01637 -0.01881 11 12 13 14 15 11 1PY 1.04215 12 1PZ 0.00002 0.98326 13 4 C 1S -0.42102 0.00017 1.12286 14 1PX -0.31257 0.00025 -0.03854 1.10480 15 1PY -0.47124 0.00007 -0.05017 -0.04578 1.05943 16 1PZ 0.00020 0.94373 0.00005 0.00000 0.00000 17 5 H 1S -0.00462 -0.00001 0.01347 0.00852 -0.00662 18 6 H 1S 0.00203 0.00004 0.04335 0.03388 0.05574 19 7 H 1S 0.69661 -0.00001 -0.01043 -0.00380 -0.02950 20 8 H 1S 0.01309 -0.00002 0.55285 -0.81512 0.01417 21 9 H 1S 0.01006 -0.00004 0.59363 0.38964 -0.68282 22 10 H 1S 0.00013 0.00001 0.00064 0.01839 -0.00044 16 17 18 19 20 16 1PZ 1.01675 17 5 H 1S 0.00001 0.85160 18 6 H 1S -0.00008 -0.01770 0.85627 19 7 H 1S 0.00001 -0.01358 -0.01317 0.85627 20 8 H 1S 0.00012 0.00050 -0.01358 -0.01773 0.85160 21 9 H 1S -0.00017 0.00147 0.00827 0.07336 -0.00749 22 10 H 1S 0.00000 -0.00751 0.07332 0.00826 0.00147 21 22 21 9 H 1S 0.86071 22 10 H 1S 0.05913 0.86073 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12294 2 1PX 0.00000 1.10476 3 1PY 0.00000 0.00000 1.05939 4 1PZ 0.00000 0.00000 0.00000 1.01671 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10722 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 0.99498 7 1PY 0.00000 1.04212 8 1PZ 0.00000 0.00000 0.98329 9 3 C 1S 0.00000 0.00000 0.00000 1.10717 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99501 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 1.04215 12 1PZ 0.00000 0.98326 13 4 C 1S 0.00000 0.00000 1.12286 14 1PX 0.00000 0.00000 0.00000 1.10480 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05943 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 1.01675 17 5 H 1S 0.00000 0.85160 18 6 H 1S 0.00000 0.00000 0.85627 19 7 H 1S 0.00000 0.00000 0.00000 0.85627 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85160 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 0.86071 22 10 H 1S 0.00000 0.86073 Gross orbital populations: 1 1 1 C 1S 1.12294 2 1PX 1.10476 3 1PY 1.05939 4 1PZ 1.01671 5 2 C 1S 1.10722 6 1PX 0.99498 7 1PY 1.04212 8 1PZ 0.98329 9 3 C 1S 1.10717 10 1PX 0.99501 11 1PY 1.04215 12 1PZ 0.98326 13 4 C 1S 1.12286 14 1PX 1.10480 15 1PY 1.05943 16 1PZ 1.01675 17 5 H 1S 0.85160 18 6 H 1S 0.85627 19 7 H 1S 0.85627 20 8 H 1S 0.85160 21 9 H 1S 0.86071 22 10 H 1S 0.86073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303798 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127584 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.303843 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856269 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 0.856265 0.000000 0.000000 0.000000 8 H 0.000000 0.851598 0.000000 0.000000 9 H 0.000000 0.000000 0.860712 0.000000 10 H 0.000000 0.000000 0.000000 0.860726 Mulliken charges: 1 1 C -0.303798 2 C -0.127604 3 C -0.127584 4 C -0.303843 5 H 0.148399 6 H 0.143731 7 H 0.143735 8 H 0.148402 9 H 0.139288 10 H 0.139274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016125 2 C 0.016127 3 C 0.016151 4 C -0.016153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2862 Z= -0.0001 Tot= 0.2862 N-N= 7.150752019637D+01 E-N=-1.159625177690D+02 KE=-1.316468575515D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.055422 -1.034734 2 O -0.920879 -0.904412 3 O -0.831433 -0.816027 4 O -0.678148 -0.666309 5 O -0.627729 -0.591343 6 O -0.555103 -0.488428 7 O -0.509328 -0.484570 8 O -0.460528 -0.434054 9 O -0.459091 -0.434042 10 O -0.437161 -0.403514 11 O -0.335549 -0.324910 12 V -0.004593 -0.255592 13 V 0.068566 -0.207118 14 V 0.174337 -0.140489 15 V 0.180149 -0.161108 16 V 0.203715 -0.184740 17 V 0.209824 -0.200233 18 V 0.217579 -0.187179 19 V 0.225249 -0.209426 20 V 0.227778 -0.177821 21 V 0.250594 -0.188362 22 V 0.269839 -0.181112 Total kinetic energy from orbitals=-1.316468575515D+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 0.016809372 0.102012648 -0.000076564 2 6 0.081168588 -0.039898256 0.000096616 3 6 -0.081031240 -0.039617501 0.000023076 4 6 -0.016895828 0.101793217 -0.000114481 5 1 -0.010535378 -0.002550366 -0.000001908 6 1 -0.002975056 -0.004201548 -0.000012038 7 1 0.002981591 -0.004219367 0.000006591 8 1 0.010481523 -0.002562421 0.000008043 9 1 0.018972180 -0.055388754 0.000051664 10 1 -0.018975752 -0.055367652 0.000019002 ------------------------------------------------------------------- Cartesian Forces: Max 0.102012648 RMS 0.038640631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065491778 RMS 0.023530515 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 --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33709 0.33718 0.33718 0.33726 0.46387 Eigenvalues --- 0.46436 0.46489 0.52628 0.52628 RFO step: Lambda=-4.12769320D-02 EMin= 2.14924760D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.17245105 RMS(Int)= 0.00843539 Iteration 2 RMS(Cart)= 0.00966150 RMS(Int)= 0.00005521 Iteration 3 RMS(Cart)= 0.00006609 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 -0.04454 0.00000 -0.08139 -0.08139 2.55559 R2 2.07809 -0.01054 0.00000 -0.02570 -0.02570 2.05240 R3 1.84003 0.05744 0.00000 0.09341 0.09341 1.93344 R4 2.63584 0.06549 0.00000 0.11943 0.11943 2.75527 R5 2.07809 -0.00513 0.00000 -0.01250 -0.01250 2.06559 R6 2.63643 -0.04425 0.00000 -0.08077 -0.08077 2.55565 R7 2.07825 -0.00514 0.00000 -0.01255 -0.01255 2.06570 R8 2.07795 -0.01048 0.00000 -0.02556 -0.02556 2.05239 R9 1.84003 0.05745 0.00000 0.09344 0.09344 1.93347 A1 2.09427 -0.00337 0.00000 -0.01547 -0.01547 2.07880 A2 2.09429 0.01205 0.00000 0.05524 0.05524 2.14953 A3 2.09462 -0.00867 0.00000 -0.03977 -0.03977 2.05485 A4 2.09429 0.03002 0.00000 0.10607 0.10607 2.20036 A5 2.09407 -0.01452 0.00000 -0.05078 -0.05078 2.04329 A6 2.09483 -0.01550 0.00000 -0.05529 -0.05529 2.03954 A7 2.09448 0.03001 0.00000 0.10602 0.10602 2.20050 A8 2.09459 -0.01549 0.00000 -0.05526 -0.05526 2.03934 A9 2.09411 -0.01452 0.00000 -0.05077 -0.05077 2.04335 A10 2.09426 -0.00336 0.00000 -0.01541 -0.01541 2.07884 A11 2.09440 0.01204 0.00000 0.05522 0.05522 2.14962 A12 2.09453 -0.00868 0.00000 -0.03981 -0.03981 2.05472 D1 -3.14132 0.00000 0.00000 -0.00007 -0.00007 -3.14139 D2 -0.00026 0.00001 0.00000 0.00017 0.00017 -0.00010 D3 0.00060 -0.00002 0.00000 -0.00023 -0.00023 0.00037 D4 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D5 0.00023 0.00001 0.00000 0.00010 0.00010 0.00033 D6 -3.14158 0.00001 0.00000 0.00015 0.00015 -3.14143 D7 -3.14083 -0.00001 0.00000 -0.00014 -0.00014 -3.14097 D8 0.00054 -0.00001 0.00000 -0.00008 -0.00008 0.00046 D9 3.14138 0.00000 0.00000 -0.00005 -0.00005 3.14133 D10 -0.00066 0.00002 0.00000 0.00026 0.00026 -0.00040 D11 0.00001 -0.00001 0.00000 -0.00010 -0.00010 -0.00009 D12 3.14116 0.00001 0.00000 0.00020 0.00020 3.14136 Item Value Threshold Converged? Maximum Force 0.065492 0.000450 NO RMS Force 0.023531 0.000300 NO Maximum Displacement 0.481092 0.001800 NO RMS Displacement 0.174091 0.001200 NO Predicted change in Energy=-2.237375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820501 1.230238 -0.000050 2 6 0 1.024235 2.323324 -0.001049 3 6 0 -0.433791 2.323318 -0.001586 4 6 0 -1.230219 1.230308 -0.000817 5 1 0 2.898568 1.361942 0.000455 6 1 0 1.518035 3.298491 -0.001205 7 1 0 -0.927430 3.298627 -0.002555 8 1 0 -2.308270 1.362106 -0.001098 9 1 0 -0.867614 0.273569 -0.000096 10 1 0 1.457695 0.273593 0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352360 0.000000 3 C 2.505325 1.458026 0.000000 4 C 3.050720 2.505444 1.352394 0.000000 5 H 1.086082 2.106509 3.468265 4.130884 0.000000 6 H 2.090252 1.093064 2.181877 3.439518 2.378255 7 H 3.439384 2.181791 1.093119 2.090366 4.288242 8 H 4.130876 3.468362 2.106562 1.086078 5.206838 9 H 2.853275 2.789371 2.095155 1.023147 3.920291 10 H 1.023132 2.095062 2.789102 2.853100 1.805718 6 7 8 9 10 6 H 0.000000 7 H 2.445465 0.000000 8 H 4.288380 2.378411 0.000000 9 H 3.852463 3.025650 1.805658 0.000000 10 H 3.025499 3.852227 3.920121 2.325309 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 1.525320 -0.520151 -0.000013 2 6 0 0.729060 0.572939 0.000001 3 6 0 -0.728966 0.572940 -0.000120 4 6 0 -1.525399 -0.520067 0.000092 5 1 0 2.603388 -0.388453 0.000278 6 1 0 1.222864 1.548103 0.000404 7 1 0 -1.222601 1.548252 -0.000247 8 1 0 -2.603450 -0.388264 0.000214 9 1 0 -1.162799 -1.476807 0.000022 10 1 0 1.162510 -1.476794 -0.000429 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1504651 5.7431871 4.5167193 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 70.7143361129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butamonishfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000004 0.000046 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) = 0.518382696019E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0039 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 -0.002666595 0.042198787 -0.000036071 2 6 0.013474714 -0.011830797 0.000030547 3 6 -0.013512793 -0.011817950 0.000011191 4 6 0.002706823 0.042227694 -0.000044504 5 1 -0.001003821 -0.005076255 0.000002392 6 1 -0.004208088 0.003370973 -0.000009263 7 1 0.004203918 0.003339092 -0.000000367 8 1 0.001004332 -0.005067047 0.000002408 9 1 0.006343332 -0.028664856 0.000030181 10 1 -0.006341821 -0.028679641 0.000013486 ------------------------------------------------------------------- Cartesian Forces: Max 0.042227694 RMS 0.014210513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029064779 RMS 0.008315230 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= -2.17D-02 DEPred=-2.24D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.14977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16360 0.22000 0.26403 Eigenvalues --- 0.33525 0.33713 0.33722 0.33961 0.37461 Eigenvalues --- 0.46411 0.47590 0.52628 0.54456 RFO step: Lambda=-6.23343586D-03 EMin= 2.14924759D-02 Quartic linear search produced a step of 0.29758. Iteration 1 RMS(Cart)= 0.02805672 RMS(Int)= 0.00072584 Iteration 2 RMS(Cart)= 0.00082627 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55559 -0.01272 -0.02422 -0.02426 -0.04848 2.50711 R2 2.05240 -0.00161 -0.00765 -0.00288 -0.01053 2.04187 R3 1.93344 0.02906 0.02780 0.05810 0.08589 2.01933 R4 2.75527 -0.00075 0.03554 -0.01791 0.01763 2.77290 R5 2.06559 0.00111 -0.00372 0.00573 0.00201 2.06760 R6 2.55565 -0.01279 -0.02404 -0.02449 -0.04853 2.50712 R7 2.06570 0.00108 -0.00374 0.00564 0.00191 2.06760 R8 2.05239 -0.00161 -0.00761 -0.00290 -0.01050 2.04189 R9 1.93347 0.02905 0.02781 0.05806 0.08587 2.01934 A1 2.07880 0.00400 -0.00460 0.03258 0.02797 2.10677 A2 2.14953 0.00210 0.01644 0.01129 0.02772 2.17726 A3 2.05485 -0.00610 -0.01183 -0.04386 -0.05570 1.99915 A4 2.20036 -0.00295 0.03156 -0.02843 0.00313 2.20349 A5 2.04329 0.00692 -0.01511 0.05650 0.04139 2.08468 A6 2.03954 -0.00398 -0.01645 -0.02807 -0.04452 1.99501 A7 2.20050 -0.00297 0.03155 -0.02854 0.00302 2.20352 A8 2.03934 -0.00395 -0.01644 -0.02787 -0.04431 1.99502 A9 2.04335 0.00691 -0.01511 0.05641 0.04130 2.08465 A10 2.07884 0.00399 -0.00459 0.03253 0.02795 2.10679 A11 2.14962 0.00209 0.01643 0.01121 0.02764 2.17726 A12 2.05472 -0.00608 -0.01185 -0.04374 -0.05559 1.99913 D1 -3.14139 0.00000 -0.00002 -0.00015 -0.00018 -3.14157 D2 -0.00010 0.00000 0.00005 0.00023 0.00029 0.00019 D3 0.00037 -0.00001 -0.00007 -0.00044 -0.00051 -0.00015 D4 -3.14152 0.00000 0.00000 -0.00006 -0.00005 -3.14157 D5 0.00033 0.00000 0.00003 0.00012 0.00015 0.00048 D6 -3.14143 0.00001 0.00005 0.00028 0.00032 -3.14111 D7 -3.14097 -0.00001 -0.00004 -0.00028 -0.00031 -3.14128 D8 0.00046 0.00000 -0.00002 -0.00011 -0.00013 0.00033 D9 3.14133 0.00000 -0.00001 0.00012 0.00011 3.14145 D10 -0.00040 0.00001 0.00008 0.00048 0.00055 0.00015 D11 -0.00009 0.00000 -0.00003 -0.00003 -0.00006 -0.00016 D12 3.14136 0.00001 0.00006 0.00032 0.00038 -3.14145 Item Value Threshold Converged? Maximum Force 0.029065 0.000450 NO RMS Force 0.008315 0.000300 NO Maximum Displacement 0.073238 0.001800 NO RMS Displacement 0.028177 0.001200 NO Predicted change in Energy=-3.779454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813353 1.251302 -0.000161 2 6 0 1.028887 2.321234 -0.000879 3 6 0 -0.438469 2.321293 -0.001497 4 6 0 -1.223050 1.251434 -0.000931 5 1 0 2.888818 1.355602 0.000279 6 1 0 1.479280 3.318362 -0.001210 7 1 0 -0.888788 3.318454 -0.002533 8 1 0 -2.298516 1.355825 -0.001336 9 1 0 -0.875194 0.241052 0.000198 10 1 0 1.465389 0.240958 0.000188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326704 0.000000 3 C 2.493107 1.467356 0.000000 4 C 3.036404 2.493129 1.326713 0.000000 5 H 1.080510 2.095660 3.464592 4.113187 0.000000 6 H 2.093882 1.094128 2.161459 3.402172 2.416449 7 H 3.402159 2.161464 1.094129 2.093873 4.257123 8 H 4.113197 3.464624 2.095687 1.080520 5.187334 9 H 2.872088 2.820051 2.125591 1.068587 3.925558 10 H 1.068585 2.125578 2.820012 2.872067 1.807921 6 7 8 9 10 6 H 0.000000 7 H 2.368068 0.000000 8 H 4.257145 2.416453 0.000000 9 H 3.874711 3.077433 1.807918 0.000000 10 H 3.077435 3.874678 3.925546 2.340583 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 1.518196 -0.505367 -0.000088 2 6 0 0.733688 0.564535 0.000111 3 6 0 -0.733668 0.564537 -0.000079 4 6 0 -1.518208 -0.505353 0.000027 5 1 0 2.593656 -0.401026 0.000106 6 1 0 1.184042 1.561680 0.000291 7 1 0 -1.184026 1.561680 -0.000341 8 1 0 -2.593677 -0.401003 0.000003 9 1 0 -1.170312 -1.515722 0.000404 10 1 0 1.170271 -1.515724 -0.000289 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3783548 5.7834813 4.5520236 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 70.7715402628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butamonishfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 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) = 0.476301259905E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007898486 -0.002769674 0.000018834 2 6 -0.007451741 0.009588931 -0.000020980 3 6 0.007439790 0.009580394 -0.000008283 4 6 -0.007893799 -0.002763149 0.000020503 5 1 0.002095704 -0.003214920 -0.000002338 6 1 -0.000687199 0.001897124 0.000003546 7 1 0.000688536 0.001897954 -0.000001989 8 1 -0.002089758 -0.003212805 -0.000005965 9 1 0.001366744 -0.005500979 -0.000001606 10 1 -0.001366763 -0.005502874 -0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588931 RMS 0.004228707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014365489 RMS 0.004169499 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.21D-03 DEPred=-3.78D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 8.4853D-01 5.7448D-01 Trust test= 1.11D+00 RLast= 1.91D-01 DXMaxT set to 5.74D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.11909 0.16000 0.16000 Eigenvalues --- 0.16000 0.16151 0.16408 0.22000 0.26385 Eigenvalues --- 0.33344 0.33713 0.33722 0.34064 0.35412 Eigenvalues --- 0.46411 0.52628 0.52812 0.61159 RFO step: Lambda=-1.35880413D-03 EMin= 2.14924745D-02 Quartic linear search produced a step of 0.02783. Iteration 1 RMS(Cart)= 0.01993718 RMS(Int)= 0.00023959 Iteration 2 RMS(Cart)= 0.00026534 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50711 0.01437 -0.00135 0.02262 0.02127 2.52838 R2 2.04187 0.00178 -0.00029 0.00287 0.00258 2.04445 R3 2.01933 0.00565 0.00239 0.02071 0.02310 2.04243 R4 2.77290 0.00049 0.00049 0.00984 0.01033 2.78323 R5 2.06760 0.00145 0.00006 0.00342 0.00348 2.07108 R6 2.50712 0.01435 -0.00135 0.02260 0.02125 2.52837 R7 2.06760 0.00145 0.00005 0.00341 0.00347 2.07107 R8 2.04189 0.00177 -0.00029 0.00286 0.00257 2.04446 R9 2.01934 0.00565 0.00239 0.02071 0.02310 2.04243 A1 2.10677 0.00429 0.00078 0.02617 0.02695 2.13372 A2 2.17726 -0.00164 0.00077 -0.00428 -0.00351 2.17375 A3 1.99915 -0.00265 -0.00155 -0.02189 -0.02344 1.97572 A4 2.20349 -0.00271 0.00009 -0.00394 -0.00385 2.19964 A5 2.08468 0.00281 0.00115 0.01296 0.01411 2.09879 A6 1.99501 -0.00010 -0.00124 -0.00902 -0.01026 1.98475 A7 2.20352 -0.00272 0.00008 -0.00396 -0.00388 2.19964 A8 1.99502 -0.00010 -0.00123 -0.00901 -0.01024 1.98478 A9 2.08465 0.00281 0.00115 0.01297 0.01412 2.09877 A10 2.10679 0.00429 0.00078 0.02615 0.02693 2.13373 A11 2.17726 -0.00164 0.00077 -0.00428 -0.00352 2.17375 A12 1.99913 -0.00265 -0.00155 -0.02187 -0.02342 1.97571 D1 -3.14157 0.00000 0.00000 -0.00012 -0.00012 3.14150 D2 0.00019 -0.00001 0.00001 -0.00020 -0.00019 0.00000 D3 -0.00015 0.00001 -0.00001 0.00015 0.00014 -0.00001 D4 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14151 D5 0.00048 0.00000 0.00000 -0.00004 -0.00004 0.00044 D6 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14110 D7 -3.14128 0.00000 -0.00001 0.00004 0.00003 -3.14124 D8 0.00033 0.00000 0.00000 0.00008 0.00008 0.00040 D9 3.14145 0.00001 0.00000 0.00031 0.00031 -3.14143 D10 0.00015 -0.00001 0.00002 -0.00019 -0.00018 -0.00002 D11 -0.00016 0.00001 0.00000 0.00027 0.00027 0.00011 D12 -3.14145 -0.00001 0.00001 -0.00024 -0.00023 3.14151 Item Value Threshold Converged? Maximum Force 0.014365 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.058169 0.001800 NO RMS Displacement 0.019945 0.001200 NO Predicted change in Energy=-6.861368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.818565 1.253602 -0.000100 2 6 0 1.031611 2.335655 -0.000879 3 6 0 -0.441210 2.335725 -0.001453 4 6 0 -1.228258 1.253746 -0.000815 5 1 0 2.898094 1.324820 0.000201 6 1 0 1.472497 3.339031 -0.001233 7 1 0 -0.882022 3.339128 -0.002555 8 1 0 -2.307787 1.325055 -0.001451 9 1 0 -0.868885 0.234433 0.000193 10 1 0 1.459104 0.234321 0.000210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337960 0.000000 3 C 2.505509 1.472821 0.000000 4 C 3.046823 2.505501 1.337955 0.000000 5 H 1.081875 2.122627 3.488966 4.126964 0.000000 6 H 2.113949 1.095967 2.160763 3.412110 2.467666 7 H 3.412125 2.160776 1.095963 2.113931 4.283307 8 H 4.126971 3.488967 2.122631 1.081881 5.205881 9 H 2.874212 2.833200 2.144373 1.080809 3.921616 10 H 1.080808 2.144378 2.833212 2.874220 1.805514 6 7 8 9 10 6 H 0.000000 7 H 2.354519 0.000000 8 H 4.283299 2.467651 0.000000 9 H 3.888522 3.104724 1.805518 0.000000 10 H 3.104740 3.888535 3.921628 2.327988 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 1.523415 -0.508630 -0.000059 2 6 0 0.736408 0.573386 0.000098 3 6 0 -0.736413 0.573384 -0.000064 4 6 0 -1.523408 -0.508633 0.000080 5 1 0 2.602940 -0.437359 -0.000012 6 1 0 1.177245 1.576784 0.000282 7 1 0 -1.177273 1.576767 -0.000381 8 1 0 -2.602941 -0.437376 -0.000207 9 1 0 -1.163986 -1.527929 0.000314 10 1 0 1.164003 -1.527928 -0.000320 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8911710 5.7497922 4.5088420 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 70.5375702166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butamonishfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 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) = 0.470628363616E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.002186314 0.003539395 -0.000007438 2 6 -0.001820467 -0.003176255 -0.000000407 3 6 0.001822212 -0.003175901 0.000001874 4 6 0.002180654 0.003532512 -0.000015546 5 1 -0.000414444 -0.000650594 0.000002618 6 1 0.000098305 -0.000774623 0.000003257 7 1 -0.000096918 -0.000771341 0.000002546 8 1 0.000417326 -0.000650606 0.000007163 9 1 0.000583825 0.001063674 0.000004192 10 1 -0.000584181 0.001063738 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539395 RMS 0.001491115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005069854 RMS 0.001840057 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.67D-04 DEPred=-6.86D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 9.6616D-01 2.1897D-01 Trust test= 8.27D-01 RLast= 7.30D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.10718 0.16000 0.16000 Eigenvalues --- 0.16000 0.16212 0.16469 0.22000 0.25601 Eigenvalues --- 0.33597 0.33713 0.33722 0.34138 0.36132 Eigenvalues --- 0.46411 0.52628 0.53178 0.77517 RFO step: Lambda=-1.91742277D-04 EMin= 2.14924748D-02 Quartic linear search produced a step of -0.14022. Iteration 1 RMS(Cart)= 0.01902412 RMS(Int)= 0.00011754 Iteration 2 RMS(Cart)= 0.00012391 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52838 -0.00507 -0.00298 -0.00320 -0.00618 2.52220 R2 2.04445 -0.00046 -0.00036 -0.00063 -0.00099 2.04346 R3 2.04243 -0.00081 -0.00324 0.00408 0.00084 2.04327 R4 2.78323 -0.00491 -0.00145 -0.00405 -0.00550 2.77773 R5 2.07108 -0.00067 -0.00049 -0.00108 -0.00156 2.06951 R6 2.52837 -0.00506 -0.00298 -0.00317 -0.00615 2.52222 R7 2.07107 -0.00067 -0.00049 -0.00107 -0.00156 2.06951 R8 2.04446 -0.00046 -0.00036 -0.00064 -0.00100 2.04346 R9 2.04243 -0.00081 -0.00324 0.00408 0.00084 2.04327 A1 2.13372 0.00146 -0.00378 0.01383 0.01005 2.14377 A2 2.17375 -0.00166 0.00049 -0.00917 -0.00868 2.16507 A3 1.97572 0.00019 0.00329 -0.00466 -0.00138 1.97434 A4 2.19964 -0.00278 0.00054 -0.00907 -0.00853 2.19112 A5 2.09879 0.00097 -0.00198 0.00416 0.00218 2.10096 A6 1.98475 0.00181 0.00144 0.00491 0.00635 1.99110 A7 2.19964 -0.00278 0.00054 -0.00907 -0.00852 2.19111 A8 1.98478 0.00180 0.00144 0.00489 0.00633 1.99111 A9 2.09877 0.00098 -0.00198 0.00418 0.00220 2.10096 A10 2.13373 0.00146 -0.00378 0.01383 0.01005 2.14378 A11 2.17375 -0.00165 0.00049 -0.00916 -0.00867 2.16507 A12 1.97571 0.00019 0.00328 -0.00466 -0.00138 1.97433 D1 3.14150 0.00000 0.00002 0.00010 0.00012 -3.14157 D2 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 D3 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D4 -3.14151 0.00000 -0.00001 -0.00011 -0.00012 3.14156 D5 0.00044 0.00000 0.00001 0.00001 0.00002 0.00045 D6 -3.14110 0.00000 0.00000 -0.00008 -0.00008 -3.14118 D7 -3.14124 0.00000 0.00000 0.00011 0.00011 -3.14114 D8 0.00040 0.00000 -0.00001 0.00002 0.00001 0.00041 D9 -3.14143 -0.00001 -0.00004 -0.00020 -0.00024 3.14152 D10 -0.00002 0.00000 0.00003 0.00006 0.00009 0.00006 D11 0.00011 0.00000 -0.00004 -0.00010 -0.00014 -0.00003 D12 3.14151 0.00001 0.00003 0.00016 0.00019 -3.14148 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.057148 0.001800 NO RMS Displacement 0.019044 0.001200 NO Predicted change in Energy=-1.118469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805959 1.255553 -0.000142 2 6 0 1.030159 2.341613 -0.000931 3 6 0 -0.439753 2.341682 -0.001536 4 6 0 -1.215659 1.255680 -0.000894 5 1 0 2.886099 1.306679 0.000298 6 1 0 1.477068 3.341415 -0.001176 7 1 0 -0.886570 3.341523 -0.002562 8 1 0 -2.295798 1.306900 -0.001317 9 1 0 -0.838657 0.242281 0.000216 10 1 0 1.428862 0.242190 0.000163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334688 0.000000 3 C 2.494574 1.469912 0.000000 4 C 3.021618 2.494584 1.334703 0.000000 5 H 1.081350 2.124995 3.483177 4.102075 0.000000 6 H 2.111633 1.095140 2.161867 3.406034 2.474979 7 H 3.406023 2.161868 1.095139 2.111645 4.286447 8 H 4.102078 3.483191 2.125012 1.081353 5.181897 9 H 2.832086 2.810635 2.136963 1.081253 3.873855 10 H 1.081252 2.136947 2.810621 2.832076 1.804627 6 7 8 9 10 6 H 0.000000 7 H 2.363638 0.000000 8 H 4.286463 2.474998 0.000000 9 H 3.868749 3.099614 1.804626 0.000000 10 H 3.099600 3.868734 3.873848 2.267519 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 1.510805 -0.509325 -0.000071 2 6 0 0.734961 0.576705 0.000086 3 6 0 -0.734951 0.576714 -0.000094 4 6 0 -1.510813 -0.509320 0.000052 5 1 0 2.590943 -0.458155 0.000091 6 1 0 1.181829 1.576525 0.000375 7 1 0 -1.181809 1.576538 -0.000327 8 1 0 -2.590954 -0.458143 -0.000024 9 1 0 -1.133770 -1.522704 0.000380 10 1 0 1.133749 -1.522703 -0.000330 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7952832 5.8302534 4.5535898 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 70.6610854707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butamonishfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000003 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) = 0.469278507830E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 0.000498478 -0.000559771 0.000003870 2 6 -0.001508902 0.000506743 -0.000000725 3 6 0.001497196 0.000490884 0.000000289 4 6 -0.000489225 -0.000545469 0.000009672 5 1 -0.000335916 -0.000219791 -0.000001286 6 1 0.000053844 -0.000221930 -0.000000491 7 1 -0.000054185 -0.000222733 -0.000002002 8 1 0.000338281 -0.000218835 -0.000002945 9 1 0.000084101 0.000496379 -0.000004264 10 1 -0.000083673 0.000494524 -0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508902 RMS 0.000484705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376169 RMS 0.000427409 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-04 DEPred=-1.12D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 9.6616D-01 7.9729D-02 Trust test= 1.21D+00 RLast= 2.66D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.11118 0.14315 0.16000 Eigenvalues --- 0.16000 0.16000 0.16282 0.22000 0.23381 Eigenvalues --- 0.33489 0.33713 0.33722 0.34301 0.35926 Eigenvalues --- 0.46412 0.50384 0.52628 0.80209 RFO step: Lambda=-1.41354431D-05 EMin= 2.14924756D-02 Quartic linear search produced a step of 0.25441. Iteration 1 RMS(Cart)= 0.00853935 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002648 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 2.52220 0.00028 -0.00157 0.00248 0.00091 2.52311 R2 2.04346 -0.00035 -0.00025 -0.00114 -0.00139 2.04206 R3 2.04327 -0.00043 0.00021 -0.00133 -0.00111 2.04216 R4 2.77773 -0.00138 -0.00140 -0.00149 -0.00289 2.77484 R5 2.06951 -0.00018 -0.00040 -0.00044 -0.00084 2.06867 R6 2.52222 0.00026 -0.00156 0.00242 0.00086 2.52308 R7 2.06951 -0.00018 -0.00040 -0.00045 -0.00084 2.06867 R8 2.04346 -0.00035 -0.00025 -0.00115 -0.00140 2.04206 R9 2.04327 -0.00044 0.00021 -0.00133 -0.00112 2.04216 A1 2.14377 0.00045 0.00256 0.00110 0.00366 2.14743 A2 2.16507 -0.00048 -0.00221 -0.00163 -0.00384 2.16123 A3 1.97434 0.00003 -0.00035 0.00053 0.00018 1.97452 A4 2.19112 -0.00089 -0.00217 -0.00206 -0.00423 2.18688 A5 2.10096 0.00030 0.00055 -0.00012 0.00043 2.10139 A6 1.99110 0.00059 0.00162 0.00219 0.00380 1.99491 A7 2.19111 -0.00089 -0.00217 -0.00206 -0.00423 2.18688 A8 1.99111 0.00059 0.00161 0.00219 0.00380 1.99491 A9 2.10096 0.00030 0.00056 -0.00013 0.00043 2.10139 A10 2.14378 0.00045 0.00256 0.00110 0.00365 2.14743 A11 2.16507 -0.00048 -0.00221 -0.00164 -0.00385 2.16123 A12 1.97433 0.00003 -0.00035 0.00054 0.00019 1.97453 D1 -3.14157 0.00000 0.00003 -0.00012 -0.00009 3.14152 D2 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D3 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D4 3.14156 0.00000 -0.00003 0.00015 0.00012 -3.14150 D5 0.00045 0.00000 0.00000 0.00000 0.00001 0.00046 D6 -3.14118 0.00000 -0.00002 0.00011 0.00009 -3.14109 D7 -3.14114 0.00000 0.00003 -0.00007 -0.00004 -3.14117 D8 0.00041 0.00000 0.00000 0.00004 0.00004 0.00045 D9 3.14152 0.00000 -0.00006 0.00027 0.00021 -3.14146 D10 0.00006 0.00000 0.00002 -0.00017 -0.00015 -0.00009 D11 -0.00003 0.00000 -0.00004 0.00016 0.00012 0.00009 D12 -3.14148 0.00000 0.00005 -0.00028 -0.00023 3.14147 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.024697 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.311534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800863 1.255490 -0.000103 2 6 0 1.029387 2.345216 -0.000895 3 6 0 -0.438994 2.345281 -0.001481 4 6 0 -1.210556 1.255631 -0.000801 5 1 0 2.880637 1.298064 0.000247 6 1 0 1.479909 3.342907 -0.001202 7 1 0 -0.889431 3.343008 -0.002600 8 1 0 -2.290325 1.298300 -0.001390 9 1 0 -0.825588 0.245864 0.000191 10 1 0 1.415808 0.245755 0.000152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335170 0.000000 3 C 2.490905 1.468381 0.000000 4 C 3.011419 2.490892 1.335158 0.000000 5 H 1.080613 2.126888 3.480893 4.091413 0.000000 6 H 2.111948 1.094695 2.162740 3.405191 2.478593 7 H 3.405205 2.162742 1.094694 2.111935 4.288964 8 H 4.091412 3.480880 2.126875 1.080612 5.170962 9 H 2.813821 2.801466 2.134715 1.080662 3.852691 10 H 1.080662 2.134726 2.801482 2.813830 1.803629 6 7 8 9 10 6 H 0.000000 7 H 2.369340 0.000000 8 H 4.288949 2.478576 0.000000 9 H 3.860957 3.097803 1.803629 0.000000 10 H 3.097815 3.860972 3.852697 2.241396 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 1.505714 -0.510557 -0.000058 2 6 0 0.734185 0.579132 0.000094 3 6 0 -0.734196 0.579125 -0.000079 4 6 0 -1.505705 -0.510563 0.000091 5 1 0 2.585486 -0.467930 0.000017 6 1 0 1.184658 1.576845 0.000326 7 1 0 -1.184682 1.576831 -0.000405 8 1 0 -2.585476 -0.467946 -0.000165 9 1 0 -1.120687 -1.520311 0.000301 10 1 0 1.120709 -1.520310 -0.000368 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7079238 5.8640072 4.5699131 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 70.7007844031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\butamonishfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 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) = 0.469143169755E-01 A.U. after 10 cycles NFock= 9 Conv=0.20D-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 0.000215420 -0.000077256 -0.000007273 2 6 -0.000088415 0.000150981 0.000001122 3 6 0.000098733 0.000162331 -0.000000931 4 6 -0.000224370 -0.000090151 -0.000015263 5 1 -0.000115219 -0.000002680 0.000002531 6 1 0.000009797 -0.000048960 0.000001888 7 1 -0.000009412 -0.000047308 0.000002344 8 1 0.000113793 -0.000003454 0.000006148 9 1 0.000018178 -0.000022280 0.000006380 10 1 -0.000018505 -0.000021223 0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224370 RMS 0.000083791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147970 RMS 0.000047514 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.35D-05 DEPred=-1.31D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 9.6616D-01 3.5421D-02 Trust test= 1.03D+00 RLast= 1.18D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.11277 0.13862 0.16000 Eigenvalues --- 0.16000 0.16000 0.16276 0.22000 0.23214 Eigenvalues --- 0.33589 0.33713 0.33722 0.34076 0.36343 Eigenvalues --- 0.46413 0.50191 0.52628 0.79651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.18099703D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04403 -0.04403 Iteration 1 RMS(Cart)= 0.00035656 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52311 0.00013 0.00004 0.00016 0.00020 2.52331 R2 2.04206 -0.00012 -0.00006 -0.00032 -0.00038 2.04169 R3 2.04216 0.00003 -0.00005 0.00009 0.00004 2.04220 R4 2.77484 0.00000 -0.00013 0.00006 -0.00006 2.77477 R5 2.06867 -0.00004 -0.00004 -0.00011 -0.00015 2.06853 R6 2.52308 0.00015 0.00004 0.00021 0.00025 2.52333 R7 2.06867 -0.00004 -0.00004 -0.00011 -0.00014 2.06853 R8 2.04206 -0.00011 -0.00006 -0.00031 -0.00037 2.04169 R9 2.04216 0.00003 -0.00005 0.00009 0.00004 2.04220 A1 2.14743 0.00000 0.00016 -0.00006 0.00010 2.14753 A2 2.16123 -0.00001 -0.00017 0.00001 -0.00016 2.16107 A3 1.97452 0.00001 0.00001 0.00005 0.00006 1.97459 A4 2.18688 -0.00002 -0.00019 0.00002 -0.00017 2.18672 A5 2.10139 -0.00002 0.00002 -0.00016 -0.00014 2.10125 A6 1.99491 0.00004 0.00017 0.00014 0.00031 1.99522 A7 2.18688 -0.00002 -0.00019 0.00002 -0.00017 2.18672 A8 1.99491 0.00004 0.00017 0.00014 0.00030 1.99521 A9 2.10139 -0.00002 0.00002 -0.00016 -0.00014 2.10126 A10 2.14743 0.00000 0.00016 -0.00006 0.00010 2.14753 A11 2.16123 -0.00001 -0.00017 0.00001 -0.00016 2.16107 A12 1.97453 0.00001 0.00001 0.00005 0.00006 1.97458 D1 3.14152 0.00000 0.00000 0.00014 0.00013 -3.14153 D2 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D3 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D4 -3.14150 0.00000 0.00001 -0.00016 -0.00015 3.14153 D5 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D6 -3.14109 0.00000 0.00000 -0.00007 -0.00006 -3.14116 D7 -3.14117 0.00000 0.00000 0.00010 0.00010 -3.14107 D8 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D9 -3.14146 -0.00001 0.00001 -0.00032 -0.00031 3.14141 D10 -0.00009 0.00000 -0.00001 0.00021 0.00020 0.00012 D11 0.00009 0.00000 0.00001 -0.00020 -0.00019 -0.00010 D12 3.14147 0.00001 -0.00001 0.00033 0.00032 -3.14140 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.048054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0806 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0947 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3352 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.0388 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.8293 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.1319 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2993 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4011 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.2997 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2991 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.401 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.0387 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.8292 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.1321 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -180.0039 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 180.0052 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0265 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -179.9715 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.976 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.026 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 180.0075 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.0049 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0054 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) -180.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800863 1.255490 -0.000103 2 6 0 1.029387 2.345216 -0.000895 3 6 0 -0.438994 2.345281 -0.001481 4 6 0 -1.210556 1.255631 -0.000801 5 1 0 2.880637 1.298064 0.000247 6 1 0 1.479909 3.342907 -0.001202 7 1 0 -0.889431 3.343008 -0.002600 8 1 0 -2.290325 1.298300 -0.001390 9 1 0 -0.825588 0.245864 0.000191 10 1 0 1.415808 0.245755 0.000152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335170 0.000000 3 C 2.490905 1.468381 0.000000 4 C 3.011419 2.490892 1.335158 0.000000 5 H 1.080613 2.126888 3.480893 4.091413 0.000000 6 H 2.111948 1.094695 2.162740 3.405191 2.478593 7 H 3.405205 2.162742 1.094694 2.111935 4.288964 8 H 4.091412 3.480880 2.126875 1.080612 5.170962 9 H 2.813821 2.801466 2.134715 1.080662 3.852691 10 H 1.080662 2.134726 2.801482 2.813830 1.803629 6 7 8 9 10 6 H 0.000000 7 H 2.369340 0.000000 8 H 4.288949 2.478576 0.000000 9 H 3.860957 3.097803 1.803629 0.000000 10 H 3.097815 3.860972 3.852697 2.241396 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 1.505714 -0.510557 -0.000058 2 6 0 0.734185 0.579132 0.000094 3 6 0 -0.734196 0.579125 -0.000079 4 6 0 -1.505705 -0.510563 0.000091 5 1 0 2.585486 -0.467930 0.000017 6 1 0 1.184658 1.576845 0.000326 7 1 0 -1.184682 1.576831 -0.000405 8 1 0 -2.585476 -0.467946 -0.000165 9 1 0 -1.120687 -1.520311 0.000301 10 1 0 1.120709 -1.520310 -0.000368 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7079238 5.8640072 4.5699131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80965 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52087 -0.45603 -0.43932 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01107 0.07398 0.16134 0.18991 0.21341 Alpha virt. eigenvalues -- 0.21561 0.21591 0.23005 0.23266 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80965 -0.67668 -0.62057 1 1 C 1S 0.37188 0.47545 0.36566 0.23636 -0.05427 2 1PX -0.11234 -0.02037 0.09063 0.13514 -0.36357 3 1PY 0.10746 0.10581 -0.14000 -0.32960 -0.13856 4 1PZ 0.00001 0.00001 -0.00002 -0.00008 -0.00004 5 2 C 1S 0.50461 0.32711 -0.29112 -0.30666 0.01063 6 1PX -0.05709 0.22298 0.22200 -0.16543 -0.30702 7 1PY -0.09624 -0.10783 -0.24418 -0.13907 -0.30649 8 1PZ -0.00003 -0.00001 -0.00001 -0.00007 -0.00005 9 3 C 1S 0.50463 -0.32707 -0.29112 0.30665 0.01064 10 1PX 0.05707 0.22298 -0.22200 -0.16544 0.30702 11 1PY -0.09625 0.10783 -0.24418 0.13908 -0.30649 12 1PZ 0.00002 -0.00001 0.00001 -0.00008 0.00009 13 4 C 1S 0.37191 -0.47543 0.36566 -0.23636 -0.05427 14 1PX 0.11234 -0.02036 -0.09063 0.13513 0.36359 15 1PY 0.10747 -0.10581 -0.14000 0.32961 -0.13855 16 1PZ -0.00002 0.00003 0.00000 -0.00005 0.00007 17 5 H 1S 0.12397 0.21212 0.21783 0.19460 -0.26269 18 6 H 1S 0.17939 0.14401 -0.20644 -0.26388 -0.26156 19 7 H 1S 0.17939 -0.14400 -0.20644 0.26388 -0.26156 20 8 H 1S 0.12398 -0.21212 0.21782 -0.19460 -0.26270 21 9 H 1S 0.15105 -0.16816 0.23400 -0.26265 0.14119 22 10 H 1S 0.15104 0.16817 0.23401 0.26264 0.14120 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52087 -0.45603 -0.43932 -0.43743 1 1 C 1S -0.01544 -0.04067 0.03633 0.00190 0.00007 2 1PX -0.11866 0.49601 0.11077 -0.32817 -0.00008 3 1PY 0.44653 0.03475 0.39243 -0.12056 0.00013 4 1PZ 0.00012 0.00013 -0.00016 -0.00008 0.43717 5 2 C 1S 0.01051 -0.04938 -0.08363 -0.05112 -0.00005 6 1PX 0.29690 0.01394 0.00455 0.42187 -0.00006 7 1PY -0.31274 0.28822 -0.35715 0.14981 -0.00039 8 1PZ 0.00002 0.00019 -0.00045 0.00004 0.55576 9 3 C 1S 0.01051 0.04938 0.08364 -0.05112 0.00006 10 1PX -0.29689 0.01394 0.00455 -0.42187 -0.00008 11 1PY -0.31275 -0.28821 0.35714 0.14981 0.00046 12 1PZ 0.00003 0.00021 -0.00049 -0.00009 0.55577 13 4 C 1S -0.01544 0.04067 -0.03633 0.00190 -0.00003 14 1PX 0.11866 0.49599 0.11076 0.32818 -0.00010 15 1PY 0.44653 -0.03474 -0.39243 -0.12057 -0.00017 16 1PZ -0.00007 0.00017 -0.00018 0.00008 0.43719 17 5 H 1S -0.08489 0.33756 0.11973 -0.27510 0.00001 18 6 H 1S -0.11681 0.16717 -0.31692 0.23571 -0.00025 19 7 H 1S -0.11681 -0.16717 0.31692 0.23572 0.00028 20 8 H 1S -0.08489 -0.33755 -0.11972 -0.27511 -0.00002 21 9 H 1S -0.28174 0.15339 0.28821 0.20855 0.00016 22 10 H 1S -0.28174 -0.15340 -0.28822 0.20854 -0.00014 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01107 0.07398 0.16134 0.18991 1 1 C 1S 0.00000 0.00000 0.00004 0.01013 0.09265 2 1PX -0.00003 -0.00004 -0.00005 0.14140 -0.02254 3 1PY -0.00016 -0.00016 -0.00007 0.00656 0.32163 4 1PZ 0.56533 0.55577 0.42474 0.00001 0.00005 5 2 C 1S 0.00000 0.00001 -0.00001 -0.27625 0.02269 6 1PX -0.00003 0.00004 0.00006 0.58429 -0.01529 7 1PY -0.00004 0.00009 0.00013 0.02517 0.40260 8 1PZ 0.42475 -0.43718 -0.56532 0.00007 0.00012 9 3 C 1S 0.00000 -0.00001 0.00001 0.27625 0.02270 10 1PX 0.00004 0.00006 -0.00006 0.58429 0.01528 11 1PY -0.00009 -0.00011 0.00016 -0.02516 0.40259 12 1PZ -0.42473 -0.43717 0.56533 0.00007 -0.00015 13 4 C 1S -0.00004 0.00004 0.00000 -0.01012 0.09264 14 1PX 0.00008 -0.00008 0.00009 0.14141 0.02252 15 1PY -0.00013 0.00014 -0.00006 -0.00656 0.32162 16 1PZ -0.56532 0.55576 -0.42475 0.00004 -0.00004 17 5 H 1S 0.00000 0.00000 -0.00001 -0.22277 -0.08073 18 6 H 1S 0.00005 0.00003 -0.00004 -0.05704 -0.39947 19 7 H 1S 0.00003 -0.00003 -0.00005 0.05704 -0.39948 20 8 H 1S 0.00001 -0.00002 0.00001 0.22278 -0.08073 21 9 H 1S 0.00000 -0.00001 0.00002 -0.09293 0.24195 22 10 H 1S 0.00001 -0.00001 -0.00001 0.09293 0.24194 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21561 0.21591 0.23005 0.23266 1 1 C 1S 0.12953 0.16749 0.11695 0.42598 -0.19153 2 1PX -0.16565 -0.16763 -0.44903 0.05184 -0.37563 3 1PY -0.08817 0.42960 0.08665 -0.17329 -0.07557 4 1PZ -0.00005 0.00009 -0.00003 -0.00006 -0.00004 5 2 C 1S -0.34711 -0.30169 -0.25625 -0.02032 -0.04046 6 1PX -0.00520 -0.15557 -0.15935 -0.04054 0.23920 7 1PY -0.22310 0.31592 0.16263 0.14094 0.13278 8 1PZ -0.00002 0.00003 0.00003 0.00004 0.00004 9 3 C 1S 0.34701 0.30037 -0.25790 -0.02036 0.04054 10 1PX -0.00513 -0.15474 0.16012 0.04055 0.23914 11 1PY 0.22315 -0.31510 0.16413 0.14095 -0.13274 12 1PZ -0.00006 0.00004 -0.00004 -0.00004 0.00007 13 4 C 1S -0.12948 -0.16686 0.11783 0.42598 0.19150 14 1PX -0.16549 -0.16537 0.44992 -0.05181 -0.37559 15 1PY 0.08819 -0.42916 0.08879 -0.17326 0.07547 16 1PZ -0.00004 0.00008 0.00006 0.00000 -0.00009 17 5 H 1S 0.06481 0.00083 0.33925 -0.32415 0.46053 18 6 H 1S 0.45304 0.02105 0.10077 -0.07300 -0.15797 19 7 H 1S -0.45298 -0.02051 0.10104 -0.07298 0.15787 20 8 H 1S -0.06469 0.00084 0.33927 -0.32413 -0.46047 21 9 H 1S 0.26144 -0.21328 -0.18095 -0.39179 0.05533 22 10 H 1S -0.26151 0.21234 -0.18193 -0.39182 -0.05540 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S 0.14482 0.36552 2 1PX 0.14127 -0.08262 3 1PY 0.30749 -0.16452 4 1PZ 0.00008 -0.00006 5 2 C 1S -0.30125 0.02275 6 1PX -0.24427 -0.00003 7 1PY -0.09099 0.30136 8 1PZ -0.00004 0.00005 9 3 C 1S -0.30127 -0.02273 10 1PX 0.24435 -0.00004 11 1PY -0.09102 -0.30137 12 1PZ 0.00006 0.00005 13 4 C 1S 0.14488 -0.36555 14 1PX -0.14137 -0.08263 15 1PY 0.30755 0.16451 16 1PZ -0.00010 -0.00002 17 5 H 1S -0.24202 -0.15156 18 6 H 1S 0.33536 -0.21774 19 7 H 1S 0.33543 0.21772 20 8 H 1S -0.24214 0.15157 21 9 H 1S 0.18618 0.41326 22 10 H 1S 0.18614 -0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03683 1.10353 3 1PY -0.05117 0.05240 1.07863 4 1PZ 0.00000 0.00002 0.00002 1.02143 5 2 C 1S 0.32475 -0.30653 0.41103 0.00006 1.10538 6 1PX 0.27868 -0.10999 0.33485 -0.00003 0.01491 7 1PY -0.42434 0.34972 -0.37423 -0.00025 0.06266 8 1PZ -0.00004 -0.00003 -0.00027 0.96617 0.00001 9 3 C 1S -0.00324 0.02089 0.00644 0.00001 0.26354 10 1PX -0.01264 0.03208 -0.01328 -0.00001 0.47548 11 1PY 0.01100 0.00252 0.00861 0.00002 -0.02940 12 1PZ 0.00000 0.00001 -0.00002 0.00570 0.00007 13 4 C 1S -0.01938 0.01239 0.00786 -0.00003 -0.00324 14 1PX -0.01239 0.00431 0.00363 0.00003 -0.02089 15 1PY 0.00786 -0.00362 -0.02154 -0.00009 0.00644 16 1PZ 0.00002 0.00000 0.00009 -0.25694 -0.00001 17 5 H 1S 0.55653 0.80870 0.06301 0.00008 -0.01490 18 6 H 1S -0.00909 0.00393 -0.02502 -0.00001 0.56167 19 7 H 1S 0.03979 -0.03297 0.04038 0.00005 -0.02342 20 8 H 1S 0.00666 -0.00197 -0.00506 0.00001 0.05300 21 9 H 1S 0.00204 -0.01233 0.00035 0.00001 -0.02033 22 10 H 1S 0.55324 -0.31608 -0.74850 -0.00022 0.00424 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.03418 1.04933 8 1PZ 0.00000 0.00002 0.97857 9 3 C 1S -0.47548 -0.02941 -0.00006 1.10537 10 1PX -0.67123 -0.02876 -0.00010 -0.01491 0.98045 11 1PY 0.02875 0.08298 0.00002 0.06266 -0.03418 12 1PZ -0.00012 -0.00001 0.25694 -0.00002 0.00001 13 4 C 1S 0.01264 0.01100 0.00000 0.32475 -0.27867 14 1PX 0.03208 -0.00253 0.00001 0.30653 -0.10998 15 1PY 0.01328 0.00861 0.00001 0.41103 -0.33485 16 1PZ 0.00000 -0.00003 0.00570 -0.00005 -0.00006 17 5 H 1S 0.00206 0.01065 0.00000 0.05300 0.07936 18 6 H 1S 0.33130 0.73538 0.00018 -0.02342 -0.02468 19 7 H 1S 0.02468 0.00523 -0.00002 0.56167 -0.33130 20 8 H 1S -0.07937 -0.00773 -0.00001 -0.01490 -0.00206 21 9 H 1S 0.02743 0.00067 0.00000 0.00424 0.01019 22 10 H 1S -0.01019 0.01693 0.00000 -0.02033 -0.02743 11 12 13 14 15 11 1PY 1.04933 12 1PZ -0.00002 0.97857 13 4 C 1S -0.42434 0.00010 1.12016 14 1PX -0.34972 -0.00008 -0.03683 1.10353 15 1PY -0.37424 0.00026 -0.05117 -0.05240 1.07863 16 1PZ 0.00029 0.96617 0.00002 0.00002 -0.00003 17 5 H 1S -0.00773 0.00001 0.00666 0.00197 -0.00506 18 6 H 1S 0.00523 0.00001 0.03979 0.03297 0.04038 19 7 H 1S 0.73538 -0.00023 -0.00909 -0.00393 -0.02501 20 8 H 1S 0.01064 -0.00002 0.55653 -0.80870 0.06300 21 9 H 1S 0.01693 -0.00002 0.55324 0.31609 -0.74850 22 10 H 1S 0.00067 0.00000 0.00204 0.01233 0.00035 16 17 18 19 20 16 1PZ 1.02143 17 5 H 1S 0.00000 0.85171 18 6 H 1S -0.00005 -0.02253 0.86234 19 7 H 1S 0.00001 -0.01326 -0.01267 0.86234 20 8 H 1S -0.00017 0.00714 -0.01326 -0.02253 0.85171 21 9 H 1S 0.00019 -0.00269 0.00663 0.08907 -0.00071 22 10 H 1S -0.00001 -0.00071 0.08906 0.00663 -0.00269 21 22 21 9 H 1S 0.84847 22 10 H 1S 0.03303 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10538 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 0.98044 7 1PY 0.00000 1.04933 8 1PZ 0.00000 0.00000 0.97857 9 3 C 1S 0.00000 0.00000 0.00000 1.10537 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98045 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 1.04933 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.12016 14 1PX 0.00000 0.00000 0.00000 1.10353 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07863 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 1.02143 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.86234 19 7 H 1S 0.00000 0.00000 0.00000 0.86234 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 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 0.84847 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10353 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.10538 6 1PX 0.98044 7 1PY 1.04933 8 1PZ 0.97857 9 3 C 1S 1.10537 10 1PX 0.98045 11 1PY 1.04933 12 1PZ 0.97857 13 4 C 1S 1.12016 14 1PX 1.10353 15 1PY 1.07863 16 1PZ 1.02143 17 5 H 1S 0.85171 18 6 H 1S 0.86234 19 7 H 1S 0.86234 20 8 H 1S 0.85171 21 9 H 1S 0.84847 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113718 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323755 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851713 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862342 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 0.862341 0.000000 0.000000 0.000000 8 H 0.000000 0.851713 0.000000 0.000000 9 H 0.000000 0.000000 0.848473 0.000000 10 H 0.000000 0.000000 0.000000 0.848473 Mulliken charges: 1 1 C -0.323754 2 C -0.113718 3 C -0.113718 4 C -0.323755 5 H 0.148287 6 H 0.137658 7 H 0.137659 8 H 0.148287 9 H 0.151527 10 H 0.151527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023941 2 C 0.023941 3 C 0.023940 4 C -0.023941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0728 Z= -0.0003 Tot= 0.0728 N-N= 7.070078440310D+01 E-N=-1.145168737622D+02 KE=-1.311503346963D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014458 2 O -0.940379 -0.918032 3 O -0.809650 -0.795574 4 O -0.676677 -0.666218 5 O -0.620572 -0.583990 6 O -0.550823 -0.482150 7 O -0.520873 -0.489633 8 O -0.456026 -0.443517 9 O -0.439322 -0.426570 10 O -0.437427 -0.402463 11 O -0.351704 -0.334912 12 V 0.011066 -0.246688 13 V 0.073983 -0.204897 14 V 0.161340 -0.165107 15 V 0.189905 -0.192162 16 V 0.213413 -0.227063 17 V 0.215612 -0.130187 18 V 0.215908 -0.165433 19 V 0.230050 -0.221702 20 V 0.232664 -0.178952 21 V 0.234028 -0.179089 22 V 0.244744 -0.191752 Total kinetic energy from orbitals=-1.311503346963D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C4H6|MP3214|01-Dec-2016|0 ||# opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ||Title Card Required||0,1|C,1.8008630484,1.2554896517,-0.0001033722|C ,1.0293872713,2.3452157988,-0.0008948145|C,-0.4389939091,2.3452807695, -0.0014810505|C,-1.2105562804,1.2556309003,-0.0008013865|H,2.880636853 9,1.2980643062,0.0002474376|H,1.4799086691,3.3429069148,-0.0012015908| H,-0.889430659,3.343007977,-0.0026001494|H,-2.2903250444,1.2982999573, -0.0013896031|H,-0.8255875578,0.2458642787,0.0001908511|H,1.4158080578 ,0.2457551655,0.0001517683||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 69143|RMSD=2.018e-009|RMSF=8.379e-005|Dipole=-0.0000002,0.0286517,-0.0 001438|PG=C01 [X(C4H6)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 17:03:08 2016.