Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1584. 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 16-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1 _butadiene.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt freq pm6 geom=connectivity gfprint 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=1/1,2,3; 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=1,135=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 -1.50571 -0.51061 -0.0799 H -2.58527 -0.46826 0.10986 H -1.12026 -1.52025 -0.45947 C -0.73425 0.57918 0.12987 H -1.18474 1.57689 0.49947 C 0.7342 0.5792 -0.12987 H 1.18471 1.57691 -0.49948 C 1.50574 -0.51058 0.0799 H 1.12035 -1.52026 0.45948 H 2.58529 -0.4682 -0.10991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0969 estimate D2E/DX2 ! ! R2 R(1,3) 1.1454 estimate D2E/DX2 ! ! R3 R(1,4) 1.3516 estimate D2E/DX2 ! ! R4 R(4,5) 1.1554 estimate D2E/DX2 ! ! R5 R(4,6) 1.4912 estimate D2E/DX2 ! ! R6 R(6,7) 1.1554 estimate D2E/DX2 ! ! R7 R(6,8) 1.3516 estimate D2E/DX2 ! ! R8 R(8,9) 1.1454 estimate D2E/DX2 ! ! R9 R(8,10) 1.0969 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9946 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2495 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.7552 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.5572 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.3463 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0811 estimate D2E/DX2 ! ! A7 A(4,6,7) 116.0837 estimate D2E/DX2 ! ! A8 A(4,6,8) 122.3474 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.5536 estimate D2E/DX2 ! ! A10 A(6,8,9) 124.7559 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.2494 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9941 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.6478 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.1675 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.0559 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.5363 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 146.6594 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -34.7445 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -31.9362 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 146.6599 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.5361 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.1701 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.0564 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.6498 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 -1.505705 -0.510605 -0.079898 2 1 0 -2.585269 -0.468258 0.109864 3 1 0 -1.120257 -1.520251 -0.459473 4 6 0 -0.734245 0.579181 0.129871 5 1 0 -1.184740 1.576894 0.499469 6 6 0 0.734199 0.579202 -0.129867 7 1 0 1.184713 1.576911 -0.499479 8 6 0 1.505736 -0.510584 0.079901 9 1 0 1.120347 -1.520260 0.459480 10 1 0 2.585293 -0.468196 -0.109909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096933 0.000000 3 H 1.145440 1.891321 0.000000 4 C 1.351587 2.126927 2.214486 0.000000 5 H 2.190054 2.509167 3.242844 1.155413 0.000000 6 C 2.491455 3.489056 2.820523 1.491238 2.252505 7 H 3.431052 4.332064 3.860945 2.252542 2.571421 8 C 3.015678 4.091334 2.864645 2.491505 3.431073 9 H 2.864696 3.867884 2.421731 2.820604 3.861009 10 H 4.091328 5.175231 3.867831 3.489101 4.332076 6 7 8 9 10 6 C 0.000000 7 H 1.155422 0.000000 8 C 1.351631 2.190062 0.000000 9 H 2.214539 3.242871 1.145448 0.000000 10 H 2.126967 2.509154 1.096936 1.891325 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 1.504993 -0.510605 0.092341 2 1 0 2.586089 -0.468258 -0.088491 3 1 0 1.116421 -1.520250 0.468719 4 6 0 0.735293 0.579181 -0.123799 5 1 0 1.188827 1.576893 -0.489662 6 6 0 -0.735248 0.579202 0.123793 7 1 0 -1.188801 1.576911 0.489667 8 6 0 -1.505024 -0.510585 -0.092343 9 1 0 -1.116511 -1.520261 -0.468722 10 1 0 -2.586113 -0.468197 0.088537 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4985135 5.7630991 4.5698433 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.844024929986 -0.964902983802 0.174499887612 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 H2 Shell 2 S 6 bf 5 - 5 4.886999531761 -0.884878888454 -0.167223856597 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 H3 Shell 3 S 6 bf 6 - 6 2.109730244766 -2.872856396206 0.885750784944 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 C4 Shell 4 SP 6 bf 7 - 10 1.389502684532 1.094493123578 -0.233945815000 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 11 - 11 2.246558354564 2.979896492359 -0.925327514053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.389416525543 1.094532999488 0.233934609390 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 H7 Shell 7 S 6 bf 16 - 16 -2.246509103730 2.979930730273 0.925336254443 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 C8 Shell 8 SP 6 bf 17 - 20 -2.844083432118 -0.964865060062 -0.174503620451 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 H9 Shell 9 S 6 bf 21 - 21 -2.109899379129 -2.872877201800 -0.885756711085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.887045589376 -0.884763211388 0.167310673040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9322074209 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=887893. 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) = 0.572803389784E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00572 -0.91567 -0.77956 -0.65941 -0.60444 Alpha occ. eigenvalues -- -0.53479 -0.51940 -0.45919 -0.43013 -0.41255 Alpha occ. eigenvalues -- -0.34902 Alpha virt. eigenvalues -- 0.01887 0.06837 0.16137 0.18409 0.19484 Alpha virt. eigenvalues -- 0.21344 0.21385 0.21856 0.23026 0.23067 Alpha virt. eigenvalues -- 0.23269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00572 -0.91567 -0.77956 -0.65941 -0.60444 1 1 C 1S 0.37510 -0.47671 0.37021 0.24162 0.03351 2 1PX -0.11207 0.01677 0.10927 0.13168 0.35450 3 1PY 0.11401 -0.11194 -0.13076 -0.30622 0.14562 4 1PZ -0.02075 0.02646 0.01187 0.09134 -0.07445 5 2 H 1S 0.12616 -0.21566 0.23033 0.18784 0.25414 6 3 H 1S 0.13857 -0.15451 0.21731 0.25857 -0.15967 7 4 C 1S 0.50620 -0.32911 -0.29714 -0.31131 0.01204 8 1PX -0.05671 -0.22273 0.23428 -0.15347 0.29619 9 1PY -0.10435 0.11125 -0.23157 -0.13393 0.29741 10 1PZ 0.03465 -0.01326 0.00650 0.09795 -0.08934 11 5 H 1S 0.16356 -0.13521 -0.19147 -0.26838 0.26850 12 6 C 1S 0.50612 0.32924 -0.29712 0.31132 0.01206 13 1PX 0.05676 -0.22271 -0.23429 -0.15345 -0.29618 14 1PY -0.10432 -0.11125 -0.23155 0.13391 0.29741 15 1PZ -0.03465 -0.01327 -0.00649 0.09794 0.08935 16 7 H 1S 0.16353 0.13526 -0.19145 0.26837 0.26851 17 8 C 1S 0.37499 0.47679 0.37021 -0.24163 0.03350 18 1PX 0.11206 0.01680 -0.10927 0.13172 -0.35445 19 1PY 0.11397 0.11196 -0.13075 0.30621 0.14565 20 1PZ 0.02074 0.02646 -0.01186 0.09132 0.07446 21 9 H 1S 0.13853 0.15454 0.21731 -0.25856 -0.15968 22 10 H 1S 0.12612 0.21569 0.23033 -0.18786 0.25410 6 7 8 9 10 O O O O O Eigenvalues -- -0.53479 -0.51940 -0.45919 -0.43013 -0.41255 1 1 C 1S -0.03113 -0.03210 -0.00414 -0.01119 -0.03909 2 1PX -0.13177 0.46004 -0.17761 0.31994 0.11965 3 1PY 0.41998 -0.04563 -0.38730 0.10197 0.03785 4 1PZ -0.13130 -0.13599 0.04974 -0.08459 0.43026 5 2 H 1S -0.09218 0.32622 -0.15199 0.27009 0.01920 6 3 H 1S -0.28240 -0.11697 0.31192 -0.21051 0.04196 7 4 C 1S 0.00034 -0.04942 0.08801 0.04107 0.02028 8 1PX 0.28540 -0.01730 -0.03322 -0.41960 0.08030 9 1PY -0.32037 0.26126 0.24553 -0.13137 0.27944 10 1PZ 0.00517 -0.20871 -0.22694 0.09278 0.43947 11 5 H 1S -0.12545 0.17900 0.27366 -0.24311 0.13214 12 6 C 1S 0.00034 0.04943 -0.08802 0.04109 -0.02029 13 1PX -0.28541 -0.01735 -0.03322 0.41961 0.08025 14 1PY -0.32030 -0.26133 -0.24556 -0.13138 -0.27943 15 1PZ -0.00514 -0.20872 -0.22693 -0.09275 0.43941 16 7 H 1S -0.12539 -0.17903 -0.27367 -0.24311 -0.13213 17 8 C 1S -0.03113 0.03210 0.00415 -0.01119 0.03909 18 1PX 0.13172 0.46009 -0.17761 -0.31990 0.11968 19 1PY 0.41995 0.04567 0.38734 0.10196 -0.03782 20 1PZ 0.13130 -0.13598 0.04978 0.08462 0.43017 21 9 H 1S -0.28240 0.11694 -0.31195 -0.21048 -0.04196 22 10 H 1S -0.09213 -0.32626 0.15202 0.27007 -0.01922 11 12 13 14 15 O V V V V Eigenvalues -- -0.34902 0.01887 0.06837 0.16137 0.18409 1 1 C 1S -0.01917 0.01700 0.02600 -0.00617 0.01109 2 1PX -0.05456 0.06556 -0.08367 0.14323 -0.04841 3 1PY -0.18212 0.18401 -0.09736 0.00873 -0.25318 4 1PZ -0.52360 0.50859 -0.41700 -0.02562 0.06335 5 2 H 1S 0.01260 -0.00466 -0.00879 -0.21312 0.07249 6 3 H 1S 0.00308 0.00162 0.00273 0.10832 -0.29290 7 4 C 1S 0.00763 -0.00181 -0.00635 -0.27300 -0.12217 8 1PX -0.06318 -0.07107 0.07825 0.58016 -0.05221 9 1PY -0.08609 -0.12658 0.17310 -0.00674 -0.31900 10 1PZ -0.41925 -0.42442 0.51986 -0.09210 0.15331 11 5 H 1S 0.04314 -0.04010 -0.05044 -0.04406 0.44208 12 6 C 1S 0.00763 0.00181 -0.00634 0.27303 -0.12214 13 1PX 0.06319 -0.07108 -0.07823 0.58014 0.05226 14 1PY -0.08612 0.12660 0.17309 0.00675 -0.31902 15 1PZ 0.41933 -0.42447 -0.51981 -0.09208 -0.15332 16 7 H 1S 0.04313 0.04010 -0.05044 0.04401 0.44210 17 8 C 1S -0.01917 -0.01701 0.02600 0.00616 0.01107 18 1PX 0.05458 0.06558 0.08367 0.14321 0.04841 19 1PY -0.18214 -0.18402 -0.09734 -0.00873 -0.25320 20 1PZ 0.52366 0.50863 0.41695 -0.02562 -0.06337 21 9 H 1S 0.00308 -0.00162 0.00273 -0.10829 -0.29291 22 10 H 1S 0.01260 0.00467 -0.00879 0.21310 0.07252 16 17 18 19 20 V V V V V Eigenvalues -- 0.19484 0.21344 0.21385 0.21856 0.23026 1 1 C 1S -0.15669 0.22484 0.03830 -0.28037 -0.29861 2 1PX 0.13269 -0.41211 -0.15024 -0.08523 -0.20114 3 1PY 0.06064 0.12759 0.44256 0.29119 -0.23153 4 1PZ -0.05177 0.03675 -0.12480 -0.07983 0.09894 5 2 H 1S -0.01653 0.22628 0.06658 0.25362 0.40521 6 3 H 1S 0.25923 -0.20608 0.33065 0.38966 -0.06886 7 4 C 1S 0.34388 -0.23756 -0.28598 -0.16336 0.23385 8 1PX 0.02946 -0.16785 -0.14338 -0.09957 0.21358 9 1PY 0.21543 0.27053 0.20975 -0.11681 -0.02185 10 1PZ -0.04707 -0.08870 -0.02399 0.06707 -0.01487 11 5 H 1S -0.46502 -0.01358 0.07855 0.22802 -0.19486 12 6 C 1S -0.34392 -0.24059 0.28346 -0.16333 0.23443 13 1PX 0.02950 0.16941 -0.14163 0.09959 -0.21281 14 1PY -0.21539 0.27296 -0.20682 -0.11687 -0.02427 15 1PZ -0.04706 0.08899 -0.02303 -0.06709 0.01420 16 7 H 1S 0.46503 -0.01288 -0.07875 0.22805 -0.19321 17 8 C 1S 0.15673 0.22535 -0.03595 -0.28043 -0.30007 18 1PX 0.13274 0.41376 -0.14577 0.08521 0.19907 19 1PY -0.06061 0.13233 -0.44120 0.29121 -0.23103 20 1PZ -0.05177 -0.03541 -0.12520 0.07983 -0.09852 21 9 H 1S -0.25924 -0.20259 -0.33285 0.38973 -0.06672 22 10 H 1S 0.01654 0.22695 -0.06403 0.25364 0.40435 21 22 V V Eigenvalues -- 0.23067 0.23269 1 1 C 1S -0.16803 -0.39718 2 1PX 0.34711 -0.19909 3 1PY 0.06736 -0.05155 4 1PZ -0.06764 0.05147 5 2 H 1S -0.19730 0.44613 6 3 H 1S 0.29180 0.14927 7 4 C 1S 0.10184 0.00631 8 1PX -0.14061 0.19045 9 1PY -0.34751 -0.19112 10 1PZ 0.10292 0.00784 11 5 H 1S 0.23560 0.05918 12 6 C 1S -0.10025 -0.00605 13 1PX -0.14204 0.19022 14 1PY 0.34725 0.19101 15 1PZ 0.10298 0.00783 16 7 H 1S -0.23682 -0.05932 17 8 C 1S 0.16595 0.39681 18 1PX 0.34831 -0.19897 19 1PY -0.06890 0.05133 20 1PZ -0.06828 0.05140 21 9 H 1S -0.29214 -0.14927 22 10 H 1S 0.19993 -0.44576 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13709 2 1PX 0.03396 1.09597 3 1PY -0.06105 0.04381 1.06214 4 1PZ 0.01196 -0.02282 -0.02175 1.03958 5 2 H 1S 0.55664 0.79895 0.03827 -0.13672 0.85369 6 3 H 1S 0.55023 -0.30286 -0.70453 0.26775 -0.01340 7 4 C 1S 0.32353 -0.30940 0.40473 -0.07951 -0.01393 8 1PX 0.27811 -0.09568 0.36647 0.05669 0.00360 9 1PY -0.41505 0.38189 -0.27691 0.32630 0.01234 10 1PZ 0.07939 0.05316 0.32724 0.86355 -0.00287 11 5 H 1S -0.01434 0.00855 -0.02877 0.01365 -0.02140 12 6 C 1S -0.00504 0.02046 0.00026 -0.01024 0.05246 13 1PX -0.01148 0.03006 -0.01199 0.00462 0.07700 14 1PY 0.00785 0.00483 -0.00528 -0.02417 -0.00421 15 1PZ 0.00241 -0.01498 0.01493 -0.00460 -0.01271 16 7 H 1S 0.03534 -0.03925 0.01862 -0.05847 -0.01378 17 8 C 1S -0.01589 0.01351 0.01505 0.02479 0.00616 18 1PX -0.01352 0.00464 -0.00336 -0.00695 0.00308 19 1PY 0.01505 0.00336 0.02281 0.08912 -0.00704 20 1PZ -0.02479 -0.00695 -0.08912 -0.17921 0.00788 21 9 H 1S 0.00237 -0.01191 -0.00145 -0.00827 -0.00193 22 10 H 1S 0.00616 -0.00308 -0.00704 -0.00788 0.00685 6 7 8 9 10 6 3 H 1S 0.83893 7 4 C 1S -0.00126 1.12449 8 1PX -0.01388 0.01653 0.97669 9 1PY 0.02306 0.06570 0.02885 1.03441 10 1PZ -0.00472 -0.02345 -0.00703 -0.02296 0.98320 11 5 H 1S 0.09277 0.55837 0.31721 0.69464 -0.25348 12 6 C 1S -0.01908 0.26100 -0.46608 -0.01204 0.08403 13 1PX -0.02705 0.46606 -0.65269 -0.00675 0.14444 14 1PY -0.00071 -0.01205 0.00677 0.08656 -0.01474 15 1PZ 0.00246 -0.08403 0.14444 0.01474 0.20855 16 7 H 1S 0.00685 -0.02557 0.03833 0.00746 0.01009 17 8 C 1S 0.00238 -0.00504 0.01149 0.00785 -0.00241 18 1PX 0.01191 -0.02046 0.03006 -0.00482 -0.01498 19 1PY -0.00146 0.00026 0.01199 -0.00528 -0.01493 20 1PZ 0.00827 0.01024 0.00462 0.02417 -0.00460 21 9 H 1S 0.02502 -0.01908 0.02704 -0.00071 -0.00246 22 10 H 1S -0.00193 0.05246 -0.07700 -0.00420 0.01270 11 12 13 14 15 11 5 H 1S 0.85380 12 6 C 1S -0.02557 1.12450 13 1PX -0.03832 -0.01652 0.97669 14 1PY 0.00747 0.06570 -0.02884 1.03441 15 1PZ -0.01009 0.02345 -0.00703 0.02296 0.98320 16 7 H 1S -0.00505 0.55837 -0.31720 0.69464 0.25349 17 8 C 1S 0.03534 0.32352 -0.27812 -0.41504 -0.07939 18 1PX 0.03925 0.30941 -0.09572 -0.38192 0.05317 19 1PY 0.01862 0.40471 -0.36647 -0.27690 -0.32724 20 1PZ 0.05847 0.07950 0.05670 -0.32630 0.86355 21 9 H 1S 0.00685 -0.00126 0.01389 0.02306 0.00472 22 10 H 1S -0.01378 -0.01393 -0.00359 0.01235 0.00287 16 17 18 19 20 16 7 H 1S 0.85381 17 8 C 1S -0.01434 1.13710 18 1PX -0.00855 -0.03396 1.09596 19 1PY -0.02876 -0.06104 -0.04382 1.06214 20 1PZ -0.01365 -0.01196 -0.02282 0.02175 1.03958 21 9 H 1S 0.09276 0.55023 0.30282 -0.70454 -0.26775 22 10 H 1S -0.02140 0.55664 -0.79894 0.03831 0.13675 21 22 21 9 H 1S 0.83893 22 10 H 1S -0.01340 0.85369 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13709 2 1PX 0.00000 1.09597 3 1PY 0.00000 0.00000 1.06214 4 1PZ 0.00000 0.00000 0.00000 1.03958 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85369 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.83893 7 4 C 1S 0.00000 1.12449 8 1PX 0.00000 0.00000 0.97669 9 1PY 0.00000 0.00000 0.00000 1.03441 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98320 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85380 12 6 C 1S 0.00000 1.12450 13 1PX 0.00000 0.00000 0.97669 14 1PY 0.00000 0.00000 0.00000 1.03441 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98320 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85381 17 8 C 1S 0.00000 1.13710 18 1PX 0.00000 0.00000 1.09596 19 1PY 0.00000 0.00000 0.00000 1.06214 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03958 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 0.83893 22 10 H 1S 0.00000 0.85369 Gross orbital populations: 1 1 1 C 1S 1.13709 2 1PX 1.09597 3 1PY 1.06214 4 1PZ 1.03958 5 2 H 1S 0.85369 6 3 H 1S 0.83893 7 4 C 1S 1.12449 8 1PX 0.97669 9 1PY 1.03441 10 1PZ 0.98320 11 5 H 1S 0.85380 12 6 C 1S 1.12450 13 1PX 0.97669 14 1PY 1.03441 15 1PZ 0.98320 16 7 H 1S 0.85381 17 8 C 1S 1.13710 18 1PX 1.09596 19 1PY 1.06214 20 1PZ 1.03958 21 9 H 1S 0.83893 22 10 H 1S 0.85369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334779 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853687 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853804 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118801 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.853806 0.000000 0.000000 0.000000 8 C 0.000000 4.334780 0.000000 0.000000 9 H 0.000000 0.000000 0.838930 0.000000 10 H 0.000000 0.000000 0.000000 0.853690 Mulliken charges: 1 1 C -0.334779 2 H 0.146313 3 H 0.161073 4 C -0.118797 5 H 0.146196 6 C -0.118801 7 H 0.146194 8 C -0.334780 9 H 0.161070 10 H 0.146310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027394 4 C 0.027399 6 C 0.027394 8 C -0.027399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1496 Z= 0.0000 Tot= 0.1496 N-N= 6.993220742087D+01 E-N=-1.134695554726D+02 KE=-1.294050922511D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005719 -0.989668 2 O -0.915669 -0.898670 3 O -0.779564 -0.772072 4 O -0.659409 -0.657873 5 O -0.604444 -0.576847 6 O -0.534790 -0.477695 7 O -0.519403 -0.490751 8 O -0.459192 -0.456872 9 O -0.430130 -0.425231 10 O -0.412553 -0.387928 11 O -0.349021 -0.336646 12 V 0.018874 -0.244874 13 V 0.068369 -0.212986 14 V 0.161369 -0.167896 15 V 0.184087 -0.225620 16 V 0.194835 -0.246558 17 V 0.213443 -0.153584 18 V 0.213846 -0.155969 19 V 0.218560 -0.215475 20 V 0.230259 -0.191916 21 V 0.230674 -0.165308 22 V 0.232688 -0.198838 Total kinetic energy from orbitals=-1.294050922511D+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 0.011393490 0.002862042 -0.000951030 2 1 0.009106522 -0.004466385 -0.002722825 3 1 -0.010035994 0.030034161 0.010841794 4 6 -0.002239881 -0.000724103 -0.003848873 5 1 0.013363327 -0.027705883 -0.010072211 6 6 0.002281408 -0.000763846 0.003854911 7 1 -0.013368645 -0.027708537 0.010074328 8 6 -0.011424161 0.002896105 0.000942051 9 1 0.010034026 0.030040943 -0.010842974 10 1 -0.009110090 -0.004464497 0.002724828 ------------------------------------------------------------------- Cartesian Forces: Max 0.030040943 RMS 0.012750144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033449268 RMS 0.014685560 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 --- 0.00882 0.01855 0.01855 0.02729 0.02729 Eigenvalues --- 0.02729 0.02729 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28228 0.28229 0.29118 0.29118 0.33314 Eigenvalues --- 0.34023 0.34024 0.54676 0.54685 RFO step: Lambda=-2.06443255D-02 EMin= 8.81848186D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05689922 RMS(Int)= 0.00046532 Iteration 2 RMS(Cart)= 0.00087536 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 -0.00961 0.00000 -0.02662 -0.02662 2.04628 R2 2.16457 -0.03344 0.00000 -0.10725 -0.10725 2.05732 R3 2.55413 -0.03001 0.00000 -0.05288 -0.05288 2.50125 R4 2.18341 -0.03236 0.00000 -0.10681 -0.10681 2.07660 R5 2.81803 -0.02243 0.00000 -0.06341 -0.06341 2.75462 R6 2.18343 -0.03236 0.00000 -0.10683 -0.10683 2.07660 R7 2.55421 -0.03006 0.00000 -0.05299 -0.05299 2.50123 R8 2.16458 -0.03345 0.00000 -0.10727 -0.10727 2.05731 R9 2.07291 -0.00961 0.00000 -0.02663 -0.02663 2.04628 A1 2.00703 -0.00196 0.00000 -0.01085 -0.01085 1.99618 A2 2.09875 0.00683 0.00000 0.03783 0.03783 2.13658 A3 2.17739 -0.00487 0.00000 -0.02698 -0.02698 2.15041 A4 2.12157 -0.00259 0.00000 -0.00957 -0.00958 2.11199 A5 2.13535 0.00686 0.00000 0.02854 0.02854 2.16388 A6 2.02600 -0.00426 0.00000 -0.01883 -0.01883 2.00716 A7 2.02604 -0.00426 0.00000 -0.01884 -0.01885 2.00720 A8 2.13536 0.00686 0.00000 0.02853 0.02852 2.16389 A9 2.12151 -0.00259 0.00000 -0.00955 -0.00955 2.11196 A10 2.17740 -0.00488 0.00000 -0.02699 -0.02699 2.15041 A11 2.09875 0.00683 0.00000 0.03783 0.03783 2.13657 A12 2.00703 -0.00196 0.00000 -0.01084 -0.01084 1.99619 D1 -0.01131 0.00000 0.00000 0.00066 0.00066 -0.01064 D2 -3.12706 -0.00026 0.00000 -0.00593 -0.00594 -3.13300 D3 3.12512 -0.00004 0.00000 -0.00027 -0.00027 3.12485 D4 0.00936 -0.00030 0.00000 -0.00686 -0.00687 0.00249 D5 2.55969 -0.00023 0.00000 -0.00792 -0.00792 2.55177 D6 -0.60641 0.00003 0.00000 -0.00160 -0.00161 -0.60802 D7 -0.55739 -0.00049 0.00000 -0.01426 -0.01424 -0.57164 D8 2.55970 -0.00023 0.00000 -0.00793 -0.00793 2.55177 D9 0.00936 -0.00030 0.00000 -0.00687 -0.00688 0.00248 D10 -3.12711 -0.00026 0.00000 -0.00590 -0.00591 -3.13301 D11 3.12512 -0.00004 0.00000 -0.00029 -0.00029 3.12484 D12 -0.01134 0.00001 0.00000 0.00068 0.00068 -0.01066 Item Value Threshold Converged? Maximum Force 0.033449 0.000450 NO RMS Force 0.014686 0.000300 NO Maximum Displacement 0.130430 0.001800 NO RMS Displacement 0.056877 0.001200 NO Predicted change in Energy=-1.098740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502815 -0.493078 -0.079664 2 1 0 -2.569924 -0.462556 0.101733 3 1 0 -1.136255 -1.451282 -0.443963 4 6 0 -0.718688 0.554162 0.121244 5 1 0 -1.129964 1.509670 0.475388 6 6 0 0.718684 0.554179 -0.121248 7 1 0 1.129969 1.509682 -0.475387 8 6 0 1.502832 -0.493030 0.079653 9 1 0 1.136300 -1.451240 0.443958 10 1 0 2.569934 -0.462473 -0.101756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082847 0.000000 3 H 1.088686 1.825040 0.000000 4 C 1.323605 2.112149 2.125000 0.000000 5 H 2.111421 2.470380 3.100400 1.098891 0.000000 6 C 2.456325 3.449408 2.750785 1.457683 2.164817 7 H 3.331546 4.232257 3.728816 2.164837 2.451789 8 C 3.009866 4.072930 2.856081 2.456316 3.331520 9 H 2.856078 3.851066 2.439858 2.750774 3.728796 10 H 4.072925 5.143885 3.851063 3.449393 4.232221 6 7 8 9 10 6 C 0.000000 7 H 1.098889 0.000000 8 C 1.323592 2.111386 0.000000 9 H 2.124986 3.100370 1.088682 0.000000 10 H 2.112130 2.470324 1.082844 1.825040 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 1.502506 -0.490557 0.085531 2 1 0 2.570315 -0.460016 -0.091694 3 1 0 1.134542 -1.448770 0.448391 4 6 0 0.719151 0.556669 -0.118436 5 1 0 1.131790 1.512185 -0.470966 6 6 0 -0.719158 0.556659 0.118436 7 1 0 -1.131841 1.512153 0.470969 8 6 0 -1.502495 -0.490564 -0.085532 9 1 0 -1.134525 -1.448765 -0.448405 10 1 0 -2.570300 -0.460027 0.091706 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1936056 5.8447612 4.6987471 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 70.8914151512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000003 -0.001785 -0.000009 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.471888691293E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.009907501 -0.013207515 -0.002566084 2 1 0.000625001 -0.002077584 -0.000796615 3 1 -0.002724832 0.002508289 0.001152545 4 6 -0.001135250 0.013981647 0.003249156 5 1 0.001208741 -0.001203181 -0.000213152 6 6 0.001126075 0.013993132 -0.003252133 7 1 -0.001212166 -0.001199746 0.000212349 8 6 0.009917324 -0.013221962 0.002569128 9 1 0.002724878 0.002505772 -0.001152111 10 1 -0.000622271 -0.002078852 0.000796917 ------------------------------------------------------------------- Cartesian Forces: Max 0.013993132 RMS 0.005832694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017580394 RMS 0.005050470 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= -1.01D-02 DEPred=-1.10D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6158D-01 Trust test= 9.18D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01857 0.01858 0.02729 0.02729 Eigenvalues --- 0.02729 0.02729 0.15528 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16105 0.21066 0.22000 Eigenvalues --- 0.25600 0.28228 0.28660 0.29118 0.33902 Eigenvalues --- 0.34023 0.35570 0.54681 0.69138 RFO step: Lambda=-1.74912398D-03 EMin= 8.81536989D-03 Quartic linear search produced a step of -0.04474. Iteration 1 RMS(Cart)= 0.03718020 RMS(Int)= 0.00024881 Iteration 2 RMS(Cart)= 0.00033023 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 -0.00081 0.00119 -0.00571 -0.00452 2.04177 R2 2.05732 -0.00351 0.00480 -0.02545 -0.02066 2.03666 R3 2.50125 0.01756 0.00237 0.02380 0.02616 2.52741 R4 2.07660 -0.00157 0.00478 -0.01925 -0.01447 2.06214 R5 2.75462 0.01190 0.00284 0.02570 0.02853 2.78315 R6 2.07660 -0.00157 0.00478 -0.01924 -0.01446 2.06214 R7 2.50123 0.01758 0.00237 0.02383 0.02620 2.52743 R8 2.05731 -0.00351 0.00480 -0.02545 -0.02065 2.03666 R9 2.04628 -0.00081 0.00119 -0.00570 -0.00451 2.04177 A1 1.99618 -0.00261 0.00049 -0.01686 -0.01637 1.97981 A2 2.13658 0.00182 -0.00169 0.01590 0.01421 2.15079 A3 2.15041 0.00078 0.00121 0.00094 0.00214 2.15255 A4 2.11199 -0.00089 0.00043 -0.00403 -0.00360 2.10839 A5 2.16388 0.00307 -0.00128 0.01702 0.01575 2.17963 A6 2.00716 -0.00218 0.00084 -0.01293 -0.01209 1.99508 A7 2.00720 -0.00219 0.00084 -0.01296 -0.01212 1.99508 A8 2.16389 0.00307 -0.00128 0.01702 0.01574 2.17963 A9 2.11196 -0.00088 0.00043 -0.00400 -0.00357 2.10839 A10 2.15041 0.00078 0.00121 0.00094 0.00215 2.15256 A11 2.13657 0.00183 -0.00169 0.01591 0.01422 2.15079 A12 1.99619 -0.00261 0.00048 -0.01687 -0.01638 1.97981 D1 -0.01064 0.00006 -0.00003 0.00269 0.00267 -0.00798 D2 -3.13300 0.00000 0.00027 -0.00159 -0.00133 -3.13433 D3 3.12485 -0.00004 0.00001 -0.00086 -0.00085 3.12400 D4 0.00249 -0.00010 0.00031 -0.00514 -0.00484 -0.00235 D5 2.55177 -0.00027 0.00035 -0.02720 -0.02684 2.52492 D6 -0.60802 -0.00021 0.00007 -0.02308 -0.02302 -0.63104 D7 -0.57164 -0.00034 0.00064 -0.03131 -0.03067 -0.60230 D8 2.55177 -0.00027 0.00035 -0.02720 -0.02684 2.52492 D9 0.00248 -0.00010 0.00031 -0.00514 -0.00483 -0.00235 D10 -3.13301 0.00000 0.00026 -0.00157 -0.00131 -3.13433 D11 3.12484 -0.00004 0.00001 -0.00086 -0.00084 3.12400 D12 -0.01066 0.00006 -0.00003 0.00270 0.00268 -0.00798 Item Value Threshold Converged? Maximum Force 0.017580 0.000450 NO RMS Force 0.005050 0.000300 NO Maximum Displacement 0.109970 0.001800 NO RMS Displacement 0.037184 0.001200 NO Predicted change in Energy=-8.959993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536970 -0.491932 -0.086457 2 1 0 -2.601398 -0.460306 0.096239 3 1 0 -1.194440 -1.442656 -0.461093 4 6 0 -0.726172 0.551053 0.122265 5 1 0 -1.120191 1.500773 0.487744 6 6 0 0.726166 0.551070 -0.122274 7 1 0 1.120166 1.500800 -0.487750 8 6 0 1.536995 -0.491897 0.086447 9 1 0 1.194494 -1.442630 0.461086 10 1 0 2.601423 -0.460240 -0.096248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080457 0.000000 3 H 1.077755 1.804207 0.000000 4 C 1.337450 2.130727 2.129426 0.000000 5 H 2.115249 2.488590 3.093473 1.091235 0.000000 6 C 2.492171 3.484726 2.788991 1.472782 2.164045 7 H 3.345502 4.247001 3.744602 2.164048 2.443520 8 C 3.078824 4.138526 2.943549 2.492178 3.345506 9 H 2.943556 3.937876 2.560746 2.789001 3.744609 10 H 4.138526 5.206381 3.937872 3.484732 4.247003 6 7 8 9 10 6 C 0.000000 7 H 1.091236 0.000000 8 C 1.337456 2.115252 0.000000 9 H 2.129432 3.093476 1.077755 0.000000 10 H 2.130731 2.488589 1.080457 1.804207 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 1.537041 -0.488765 0.085364 2 1 0 2.601340 -0.457128 -0.098085 3 1 0 1.194787 -1.439494 0.460243 4 6 0 0.726085 0.554210 -0.122784 5 1 0 1.119835 1.503934 -0.488541 6 6 0 -0.726080 0.554212 0.122784 7 1 0 -1.119831 1.503938 0.488538 8 6 0 -1.537045 -0.488763 -0.085363 9 1 0 -1.194799 -1.439493 -0.460245 10 1 0 -2.601344 -0.457118 0.098085 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3132640 5.6239569 4.5673138 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 70.5646281471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001595 0.000003 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465775195925E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.003406281 0.004282455 0.000703273 2 1 0.000371261 0.000177433 -0.000089057 3 1 0.000316730 -0.001507162 -0.000396833 4 6 -0.000337341 -0.004208827 -0.000839383 5 1 -0.000148240 0.001255875 0.000671888 6 6 0.000343000 -0.004213866 0.000840457 7 1 0.000147797 0.001255390 -0.000671859 8 6 -0.003410847 0.004288017 -0.000703950 9 1 -0.000316929 -0.001506877 0.000396533 10 1 -0.000371711 0.000177563 0.000088930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288017 RMS 0.001893665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826638 RMS 0.001547199 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= -6.11D-04 DEPred=-8.96D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 8.4853D-01 2.7231D-01 Trust test= 6.82D-01 RLast= 9.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.01859 0.01860 0.02729 0.02729 Eigenvalues --- 0.02729 0.02733 0.15181 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16134 0.22000 0.22733 Eigenvalues --- 0.27417 0.28228 0.28633 0.29118 0.33805 Eigenvalues --- 0.34023 0.36027 0.54681 0.79153 RFO step: Lambda=-2.78300350D-05 EMin= 8.74898211D-03 Quartic linear search produced a step of -0.23693. Iteration 1 RMS(Cart)= 0.01034920 RMS(Int)= 0.00001736 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04177 -0.00038 0.00107 -0.00143 -0.00035 2.04141 R2 2.03666 0.00157 0.00489 0.00105 0.00595 2.04261 R3 2.52741 -0.00482 -0.00620 0.00069 -0.00551 2.52191 R4 2.06214 0.00137 0.00343 0.00214 0.00557 2.06770 R5 2.78315 -0.00355 -0.00676 0.00004 -0.00672 2.77644 R6 2.06214 0.00137 0.00343 0.00214 0.00557 2.06770 R7 2.52743 -0.00483 -0.00621 0.00069 -0.00552 2.52191 R8 2.03666 0.00157 0.00489 0.00106 0.00595 2.04261 R9 2.04177 -0.00038 0.00107 -0.00142 -0.00036 2.04141 A1 1.97981 -0.00003 0.00388 -0.00380 0.00008 1.97988 A2 2.15079 -0.00038 -0.00337 0.00084 -0.00252 2.14827 A3 2.15255 0.00042 -0.00051 0.00296 0.00246 2.15501 A4 2.10839 0.00125 0.00085 0.00400 0.00486 2.11325 A5 2.17963 -0.00180 -0.00373 -0.00289 -0.00662 2.17301 A6 1.99508 0.00055 0.00286 -0.00109 0.00177 1.99685 A7 1.99508 0.00055 0.00287 -0.00110 0.00177 1.99685 A8 2.17963 -0.00180 -0.00373 -0.00289 -0.00662 2.17301 A9 2.10839 0.00125 0.00085 0.00401 0.00486 2.11325 A10 2.15256 0.00042 -0.00051 0.00296 0.00245 2.15501 A11 2.15079 -0.00038 -0.00337 0.00085 -0.00252 2.14827 A12 1.97981 -0.00003 0.00388 -0.00380 0.00008 1.97988 D1 -0.00798 0.00009 -0.00063 0.00310 0.00247 -0.00551 D2 -3.13433 0.00005 0.00031 0.00110 0.00141 -3.13292 D3 3.12400 0.00014 0.00020 0.00401 0.00421 3.12821 D4 -0.00235 0.00011 0.00115 0.00200 0.00315 0.00080 D5 2.52492 -0.00007 0.00636 -0.00826 -0.00190 2.52302 D6 -0.63104 -0.00004 0.00545 -0.00633 -0.00087 -0.63191 D7 -0.60230 -0.00011 0.00727 -0.01020 -0.00293 -0.60523 D8 2.52492 -0.00007 0.00636 -0.00826 -0.00190 2.52302 D9 -0.00235 0.00011 0.00115 0.00201 0.00315 0.00080 D10 -3.13433 0.00005 0.00031 0.00109 0.00140 -3.13292 D11 3.12400 0.00014 0.00020 0.00402 0.00422 3.12821 D12 -0.00798 0.00009 -0.00063 0.00310 0.00247 -0.00551 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.028271 0.001800 NO RMS Displacement 0.010348 0.001200 NO Predicted change in Energy=-7.709645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526807 -0.492000 -0.086260 2 1 0 -2.591206 -0.464192 0.096122 3 1 0 -1.179483 -1.444653 -0.460652 4 6 0 -0.724158 0.553343 0.123504 5 1 0 -1.120014 1.504429 0.492240 6 6 0 0.724155 0.553361 -0.123510 7 1 0 1.119991 1.504456 -0.492247 8 6 0 1.526832 -0.491961 0.086253 9 1 0 1.179533 -1.444624 0.460643 10 1 0 2.591229 -0.464125 -0.096134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080269 0.000000 3 H 1.080903 1.806727 0.000000 4 C 1.334537 2.126498 2.130856 0.000000 5 H 2.117988 2.489334 3.099778 1.094182 0.000000 6 C 2.482136 3.474949 2.780209 1.469227 2.164403 7 H 3.340090 4.242020 3.739762 2.164405 2.446801 8 C 3.058508 4.118143 2.920765 2.482137 3.340089 9 H 2.920766 3.913131 2.532537 2.780212 3.739764 10 H 4.118142 5.185999 3.913129 3.474950 4.242018 6 7 8 9 10 6 C 0.000000 7 H 1.094182 0.000000 8 C 1.334537 2.117985 0.000000 9 H 2.130856 3.099777 1.080903 0.000000 10 H 2.126498 2.489329 1.080269 1.806727 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 1.526819 -0.489572 0.086257 2 1 0 2.591217 -0.461751 -0.096126 3 1 0 1.179507 -1.442230 0.460648 4 6 0 0.724157 0.555760 -0.123507 5 1 0 1.120002 1.506852 -0.492243 6 6 0 -0.724156 0.555760 0.123506 7 1 0 -1.120004 1.506850 0.492243 8 6 0 -1.526820 -0.489572 -0.086257 9 1 0 -1.179509 -1.442230 -0.460647 10 1 0 -2.591217 -0.461750 0.096131 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2082479 5.6860867 4.6045588 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 70.6409906753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000302 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464946216499E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 0.000527578 0.000616756 0.000041663 2 1 0.000051139 -0.000184390 -0.000116458 3 1 -0.000173763 -0.000076583 0.000000821 4 6 -0.000740838 -0.000301536 0.000156307 5 1 0.000114657 -0.000054158 0.000106834 6 6 0.000741644 -0.000302031 -0.000156383 7 1 -0.000115055 -0.000054019 -0.000106743 8 6 -0.000528094 0.000617073 -0.000041952 9 1 0.000173766 -0.000076663 -0.000000698 10 1 -0.000051034 -0.000184450 0.000116610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741644 RMS 0.000309805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511005 RMS 0.000179025 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.29D-05 DEPred=-7.71D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6605D-02 Trust test= 1.08D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00855 0.01862 0.01866 0.02710 0.02729 Eigenvalues --- 0.02729 0.02739 0.14890 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16186 0.21696 0.22000 Eigenvalues --- 0.27744 0.28228 0.28671 0.29118 0.33701 Eigenvalues --- 0.34023 0.37332 0.54681 0.74892 RFO step: Lambda=-1.12874210D-05 EMin= 8.54954519D-03 Quartic linear search produced a step of 0.06279. Iteration 1 RMS(Cart)= 0.00814050 RMS(Int)= 0.00002962 Iteration 2 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 R2 2.04261 0.00001 0.00037 -0.00023 0.00015 2.04276 R3 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R4 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06767 R5 2.77644 0.00025 -0.00042 0.00117 0.00075 2.77719 R6 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06767 R7 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R8 2.04261 0.00001 0.00037 -0.00023 0.00015 2.04276 R9 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 A1 1.97988 -0.00027 0.00000 -0.00206 -0.00206 1.97783 A2 2.14827 0.00015 -0.00016 0.00121 0.00105 2.14932 A3 2.15501 0.00012 0.00015 0.00084 0.00100 2.15601 A4 2.11325 0.00019 0.00030 0.00108 0.00138 2.11463 A5 2.17301 -0.00022 -0.00042 -0.00090 -0.00131 2.17170 A6 1.99685 0.00003 0.00011 -0.00019 -0.00008 1.99677 A7 1.99685 0.00002 0.00011 -0.00019 -0.00008 1.99677 A8 2.17301 -0.00022 -0.00042 -0.00090 -0.00131 2.17170 A9 2.11325 0.00019 0.00031 0.00108 0.00138 2.11463 A10 2.15501 0.00012 0.00015 0.00084 0.00100 2.15601 A11 2.14827 0.00015 -0.00016 0.00121 0.00105 2.14932 A12 1.97988 -0.00027 0.00000 -0.00206 -0.00206 1.97783 D1 -0.00551 0.00003 0.00016 0.00104 0.00119 -0.00431 D2 -3.13292 0.00005 0.00009 0.00201 0.00209 -3.13082 D3 3.12821 -0.00001 0.00026 -0.00057 -0.00031 3.12790 D4 0.00080 0.00001 0.00020 0.00039 0.00059 0.00139 D5 2.52302 -0.00012 -0.00012 -0.01510 -0.01522 2.50780 D6 -0.63191 -0.00014 -0.00005 -0.01600 -0.01605 -0.64796 D7 -0.60523 -0.00011 -0.00018 -0.01420 -0.01438 -0.61961 D8 2.52302 -0.00012 -0.00012 -0.01510 -0.01522 2.50780 D9 0.00080 0.00001 0.00020 0.00039 0.00059 0.00139 D10 -3.13292 0.00005 0.00009 0.00201 0.00210 -3.13082 D11 3.12821 -0.00001 0.00026 -0.00058 -0.00032 3.12790 D12 -0.00551 0.00003 0.00016 0.00104 0.00120 -0.00431 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.021434 0.001800 NO RMS Displacement 0.008143 0.001200 NO Predicted change in Energy=-5.964020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527088 -0.490779 -0.088691 2 1 0 -2.591011 -0.464810 0.095685 3 1 0 -1.182187 -1.441024 -0.471573 4 6 0 -0.723840 0.552298 0.126505 5 1 0 -1.116918 1.501241 0.503582 6 6 0 0.723839 0.552316 -0.126514 7 1 0 1.116894 1.501269 -0.503588 8 6 0 1.527113 -0.490741 0.088682 9 1 0 1.182235 -1.440994 0.471563 10 1 0 2.591036 -0.464743 -0.095692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080093 0.000000 3 H 1.080981 1.805425 0.000000 4 C 1.333988 2.126449 2.130988 0.000000 5 H 2.118294 2.490921 3.100340 1.094162 0.000000 6 C 2.481159 3.474500 2.779461 1.469624 2.164686 7 H 3.336320 4.239476 3.734151 2.164686 2.450368 8 C 3.059347 4.118211 2.925274 2.481159 3.336320 9 H 2.925274 3.915560 2.545584 2.779461 3.734150 10 H 4.118212 5.185579 3.915561 3.474500 4.239474 6 7 8 9 10 6 C 0.000000 7 H 1.094162 0.000000 8 C 1.333988 2.118294 0.000000 9 H 2.130987 3.100339 1.080981 0.000000 10 H 2.126448 2.490919 1.080093 1.805426 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 1.527135 -0.488410 0.088080 2 1 0 2.590985 -0.462427 -0.096719 3 1 0 1.182398 -1.438659 0.471098 4 6 0 0.723789 0.554657 -0.126797 5 1 0 1.116705 1.503605 -0.504029 6 6 0 -0.723789 0.554656 0.126797 7 1 0 -1.116706 1.503605 0.504028 8 6 0 -1.527135 -0.488410 -0.088080 9 1 0 -1.182398 -1.438659 -0.471099 10 1 0 -2.590985 -0.462426 0.096717 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2306312 5.6811162 4.6082910 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 70.6437617090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464846053327E-01 A.U. after 10 cycles NFock= 9 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 0.000078404 0.000105287 -0.000149660 2 1 -0.000055810 -0.000103069 -0.000005548 3 1 -0.000049702 -0.000038906 0.000022606 4 6 -0.000255531 0.000121437 0.000089253 5 1 0.000100700 -0.000084781 0.000109249 6 6 0.000255463 0.000121744 -0.000089247 7 1 -0.000100768 -0.000084787 -0.000109331 8 6 -0.000078278 0.000105209 0.000149909 9 1 0.000049711 -0.000038980 -0.000022694 10 1 0.000055811 -0.000103154 0.000005464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255531 RMS 0.000108085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190568 RMS 0.000078111 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= -1.00D-05 DEPred=-5.96D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.3103D-02 Trust test= 1.68D+00 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00204 0.01863 0.01924 0.02718 0.02729 Eigenvalues --- 0.02729 0.02978 0.14441 0.15999 0.16000 Eigenvalues --- 0.16000 0.16179 0.16484 0.21783 0.22000 Eigenvalues --- 0.27803 0.28228 0.28767 0.29118 0.34023 Eigenvalues --- 0.34458 0.37496 0.54681 0.91069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.77224714D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16523 -2.16523 Iteration 1 RMS(Cart)= 0.03244912 RMS(Int)= 0.00046340 Iteration 2 RMS(Cart)= 0.00068566 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04108 0.00005 -0.00072 0.00040 -0.00032 2.04076 R2 2.04276 0.00001 0.00032 0.00032 0.00064 2.04340 R3 2.52087 0.00007 -0.00224 0.00037 -0.00187 2.51900 R4 2.06767 -0.00007 -0.00008 -0.00036 -0.00044 2.06723 R5 2.77719 0.00019 0.00162 0.00017 0.00179 2.77897 R6 2.06767 -0.00007 -0.00008 -0.00036 -0.00044 2.06723 R7 2.52087 0.00007 -0.00225 0.00037 -0.00187 2.51900 R8 2.04276 0.00001 0.00032 0.00032 0.00064 2.04340 R9 2.04108 0.00005 -0.00072 0.00040 -0.00032 2.04077 A1 1.97783 -0.00011 -0.00445 -0.00105 -0.00550 1.97233 A2 2.14932 0.00010 0.00227 0.00110 0.00338 2.15269 A3 2.15601 0.00001 0.00216 -0.00002 0.00214 2.15814 A4 2.11463 0.00010 0.00299 0.00163 0.00462 2.11925 A5 2.17170 -0.00009 -0.00284 -0.00117 -0.00401 2.16768 A6 1.99677 -0.00001 -0.00017 -0.00042 -0.00059 1.99618 A7 1.99677 -0.00001 -0.00018 -0.00042 -0.00059 1.99618 A8 2.17170 -0.00009 -0.00284 -0.00117 -0.00401 2.16768 A9 2.11463 0.00010 0.00300 0.00163 0.00463 2.11926 A10 2.15601 0.00001 0.00215 -0.00002 0.00214 2.15814 A11 2.14932 0.00010 0.00228 0.00110 0.00338 2.15270 A12 1.97783 -0.00011 -0.00445 -0.00105 -0.00550 1.97233 D1 -0.00431 -0.00001 0.00259 -0.00080 0.00178 -0.00253 D2 -3.13082 -0.00002 0.00453 -0.00444 0.00009 -3.13073 D3 3.12790 0.00003 -0.00067 0.00487 0.00420 3.13210 D4 0.00139 0.00001 0.00128 0.00123 0.00251 0.00390 D5 2.50780 -0.00012 -0.03294 -0.02973 -0.06267 2.44513 D6 -0.64796 -0.00010 -0.03476 -0.02628 -0.06104 -0.70900 D7 -0.61961 -0.00013 -0.03114 -0.03316 -0.06430 -0.68391 D8 2.50780 -0.00012 -0.03295 -0.02971 -0.06267 2.44514 D9 0.00139 0.00001 0.00128 0.00124 0.00251 0.00390 D10 -3.13082 -0.00002 0.00455 -0.00446 0.00009 -3.13073 D11 3.12790 0.00003 -0.00068 0.00490 0.00421 3.13211 D12 -0.00431 -0.00001 0.00259 -0.00081 0.00178 -0.00253 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.084667 0.001800 NO RMS Displacement 0.032486 0.001200 NO Predicted change in Energy=-1.665589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529730 -0.485564 -0.100808 2 1 0 -2.591431 -0.467023 0.095884 3 1 0 -1.192981 -1.426028 -0.514785 4 6 0 -0.722533 0.548401 0.136336 5 1 0 -1.104195 1.487141 0.548383 6 6 0 0.722535 0.548420 -0.136341 7 1 0 1.104166 1.487172 -0.548392 8 6 0 1.529756 -0.485525 0.100801 9 1 0 1.193028 -1.425999 0.514774 10 1 0 2.591456 -0.466961 -0.095894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079926 0.000000 3 H 1.081318 1.802296 0.000000 4 C 1.332999 2.127322 2.131583 0.000000 5 H 2.119928 2.497075 3.102381 1.093930 0.000000 6 C 2.478524 3.473820 2.776845 1.470570 2.164946 7 H 3.321058 4.229823 3.710087 2.164942 2.465720 8 C 3.066121 4.121231 2.945639 2.478522 3.321060 9 H 2.945636 3.926479 2.598659 2.776841 3.710088 10 H 4.121231 5.186434 3.926480 3.473819 4.229829 6 7 8 9 10 6 C 0.000000 7 H 1.093930 0.000000 8 C 1.332998 2.119932 0.000000 9 H 2.131583 3.102383 1.081319 0.000000 10 H 2.127323 2.497083 1.079927 1.802296 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 1.530102 -0.483634 0.095209 2 1 0 2.591076 -0.465080 -0.105365 3 1 0 1.194881 -1.424103 0.510415 4 6 0 0.722030 0.550320 -0.138981 5 1 0 1.102170 1.489066 -0.552421 6 6 0 -0.722032 0.550321 0.138980 7 1 0 -1.102165 1.489068 0.552424 8 6 0 -1.530101 -0.483634 -0.095210 9 1 0 -1.194878 -1.424104 -0.510412 10 1 0 -2.591075 -0.465084 0.105367 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3204111 5.6527901 4.6184218 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 70.6397097847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000619 0.000000 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464651902229E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 -0.000721080 -0.000890527 -0.000184710 2 1 -0.000163220 0.000225277 0.000086992 3 1 0.000235742 0.000190477 -0.000036976 4 6 0.000544500 0.000560620 0.000173809 5 1 -0.000045023 -0.000085876 -0.000008585 6 6 -0.000546196 0.000561533 -0.000174051 7 1 0.000045692 -0.000085986 0.000008785 8 6 0.000722095 -0.000891686 0.000184350 9 1 -0.000235649 0.000190718 0.000037208 10 1 0.000163138 0.000225450 -0.000086822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891686 RMS 0.000381140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786174 RMS 0.000241772 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= -1.94D-05 DEPred=-1.67D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7887D-01 Trust test= 1.17D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.01866 0.01951 0.02729 0.02729 Eigenvalues --- 0.02749 0.03051 0.15610 0.15999 0.16000 Eigenvalues --- 0.16000 0.16160 0.18495 0.22000 0.22517 Eigenvalues --- 0.27759 0.28228 0.28793 0.29118 0.34023 Eigenvalues --- 0.35093 0.39035 0.54681 0.81338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.85727892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14834 0.00139 -0.14973 Iteration 1 RMS(Cart)= 0.01717579 RMS(Int)= 0.00012228 Iteration 2 RMS(Cart)= 0.00018878 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 0.00018 -0.00010 0.00029 0.00019 2.04096 R2 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04340 R3 2.51900 0.00078 -0.00043 0.00065 0.00021 2.51922 R4 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R5 2.77897 0.00015 0.00038 0.00036 0.00073 2.77971 R6 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06697 R7 2.51900 0.00079 -0.00043 0.00065 0.00021 2.51922 R8 2.04340 -0.00008 0.00012 -0.00011 0.00000 2.04340 R9 2.04077 0.00018 -0.00010 0.00029 0.00019 2.04096 A1 1.97233 0.00035 -0.00112 0.00102 -0.00011 1.97223 A2 2.15269 -0.00011 0.00066 -0.00012 0.00054 2.15323 A3 2.15814 -0.00024 0.00047 -0.00091 -0.00045 2.15769 A4 2.11925 -0.00018 0.00089 0.00015 0.00104 2.12029 A5 2.16768 0.00021 -0.00079 -0.00009 -0.00088 2.16681 A6 1.99618 -0.00003 -0.00010 -0.00009 -0.00019 1.99599 A7 1.99618 -0.00003 -0.00010 -0.00009 -0.00019 1.99599 A8 2.16768 0.00021 -0.00079 -0.00009 -0.00088 2.16680 A9 2.11926 -0.00018 0.00089 0.00015 0.00104 2.12030 A10 2.15814 -0.00024 0.00047 -0.00091 -0.00045 2.15769 A11 2.15270 -0.00011 0.00066 -0.00012 0.00054 2.15323 A12 1.97233 0.00035 -0.00112 0.00102 -0.00011 1.97222 D1 -0.00253 0.00000 0.00044 0.00038 0.00083 -0.00170 D2 -3.13073 0.00004 0.00033 0.00262 0.00295 -3.12778 D3 3.13210 -0.00007 0.00058 -0.00249 -0.00192 3.13018 D4 0.00390 -0.00003 0.00046 -0.00026 0.00020 0.00410 D5 2.44513 -0.00007 -0.01158 -0.01951 -0.03108 2.41405 D6 -0.70900 -0.00011 -0.01146 -0.02161 -0.03307 -0.74207 D7 -0.68391 -0.00003 -0.01169 -0.01741 -0.02910 -0.71302 D8 2.44514 -0.00007 -0.01157 -0.01952 -0.03109 2.41405 D9 0.00390 -0.00003 0.00046 -0.00026 0.00020 0.00410 D10 -3.13073 0.00004 0.00033 0.00263 0.00296 -3.12777 D11 3.13211 -0.00007 0.00058 -0.00251 -0.00193 3.13018 D12 -0.00253 0.00000 0.00044 0.00039 0.00083 -0.00170 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.043733 0.001800 NO RMS Displacement 0.017194 0.001200 NO Predicted change in Energy=-4.886175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533096 -0.483425 -0.106293 2 1 0 -2.593891 -0.465302 0.095814 3 1 0 -1.201123 -1.417631 -0.537927 4 6 0 -0.721666 0.544771 0.141865 5 1 0 -1.097317 1.478513 0.570118 6 6 0 0.721667 0.544789 -0.141876 7 1 0 1.097290 1.478545 -0.570125 8 6 0 1.533121 -0.483387 0.106282 9 1 0 1.201170 -1.417601 0.537917 10 1 0 2.593917 -0.465239 -0.095817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080028 0.000000 3 H 1.081321 1.802321 0.000000 4 C 1.333112 2.127815 2.131435 0.000000 5 H 2.120528 2.498623 3.102611 1.093796 0.000000 6 C 2.478396 3.474149 2.775801 1.470958 2.165059 7 H 3.314121 4.224552 3.697510 2.165056 2.473147 8 C 3.073578 4.127065 2.960391 2.478394 3.314121 9 H 2.960389 3.937615 2.632195 2.775798 3.697507 10 H 4.127067 5.191347 3.937620 3.474148 4.224554 6 7 8 9 10 6 C 0.000000 7 H 1.093796 0.000000 8 C 1.333111 2.120531 0.000000 9 H 2.131435 3.102613 1.081322 0.000000 10 H 2.127816 2.498631 1.080029 1.802320 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 1.533646 -0.480998 0.098238 2 1 0 2.593365 -0.462862 -0.109435 3 1 0 1.203955 -1.415208 0.531610 4 6 0 0.720911 0.547187 -0.145657 5 1 0 1.094297 1.480935 -0.575876 6 6 0 -0.720913 0.547187 0.145658 7 1 0 -1.094294 1.480939 0.575872 8 6 0 -1.533645 -0.480999 -0.098238 9 1 0 -1.203952 -1.415209 -0.531609 10 1 0 -2.593366 -0.462864 0.109427 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3997347 5.6267282 4.6180948 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 70.6247168443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000436 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464585817662E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 -0.000572315 -0.000599114 -0.000278244 2 1 -0.000064589 0.000229144 0.000169757 3 1 0.000266948 0.000159219 0.000047696 4 6 0.000468103 0.000291443 -0.000104403 5 1 -0.000048363 -0.000080851 0.000049511 6 6 -0.000469287 0.000292283 0.000104538 7 1 0.000048931 -0.000081062 -0.000049706 8 6 0.000573100 -0.000599514 0.000278832 9 1 -0.000266962 0.000159274 -0.000047940 10 1 0.000064435 0.000229177 -0.000170041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599514 RMS 0.000291703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399675 RMS 0.000168851 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.61D-06 DEPred=-4.89D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 8.4853D-01 1.8748D-01 Trust test= 1.35D+00 RLast= 6.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01867 0.02044 0.02729 0.02729 Eigenvalues --- 0.02737 0.03753 0.15788 0.15999 0.16000 Eigenvalues --- 0.16000 0.16194 0.18761 0.21860 0.22000 Eigenvalues --- 0.27444 0.28228 0.28788 0.29118 0.34023 Eigenvalues --- 0.34632 0.40444 0.54681 0.76922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.88657985D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73790 -0.39463 -1.68383 1.34055 Iteration 1 RMS(Cart)= 0.01693212 RMS(Int)= 0.00011729 Iteration 2 RMS(Cart)= 0.00016076 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04096 0.00010 0.00048 -0.00027 0.00021 2.04116 R2 2.04340 -0.00007 0.00003 -0.00026 -0.00023 2.04317 R3 2.51922 0.00040 0.00090 -0.00056 0.00035 2.51957 R4 2.06698 -0.00003 -0.00029 0.00015 -0.00013 2.06684 R5 2.77971 -0.00007 0.00015 0.00022 0.00037 2.78008 R6 2.06697 -0.00003 -0.00029 0.00015 -0.00013 2.06684 R7 2.51922 0.00040 0.00091 -0.00056 0.00035 2.51957 R8 2.04340 -0.00007 0.00002 -0.00026 -0.00023 2.04317 R9 2.04096 0.00010 0.00048 -0.00027 0.00021 2.04116 A1 1.97223 0.00039 0.00079 0.00170 0.00249 1.97472 A2 2.15323 -0.00016 0.00015 -0.00089 -0.00074 2.15249 A3 2.15769 -0.00023 -0.00093 -0.00081 -0.00174 2.15595 A4 2.12029 -0.00016 0.00050 -0.00035 0.00016 2.12045 A5 2.16681 0.00016 -0.00027 -0.00003 -0.00030 2.16651 A6 1.99599 0.00000 -0.00023 0.00039 0.00015 1.99615 A7 1.99599 0.00000 -0.00023 0.00039 0.00016 1.99615 A8 2.16680 0.00016 -0.00027 -0.00003 -0.00030 2.16651 A9 2.12030 -0.00016 0.00050 -0.00035 0.00015 2.12045 A10 2.15769 -0.00023 -0.00093 -0.00081 -0.00174 2.15595 A11 2.15323 -0.00016 0.00015 -0.00089 -0.00074 2.15249 A12 1.97222 0.00039 0.00079 0.00170 0.00249 1.97472 D1 -0.00170 -0.00003 -0.00038 0.00044 0.00006 -0.00165 D2 -3.12778 -0.00007 -0.00060 -0.00028 -0.00088 -3.12866 D3 3.13018 0.00005 0.00044 0.00095 0.00139 3.13157 D4 0.00410 0.00001 0.00022 0.00023 0.00045 0.00455 D5 2.41405 -0.00004 -0.02405 -0.00784 -0.03189 2.38216 D6 -0.74207 -0.00001 -0.02383 -0.00717 -0.03101 -0.77308 D7 -0.71302 -0.00007 -0.02427 -0.00850 -0.03277 -0.74579 D8 2.41405 -0.00004 -0.02405 -0.00783 -0.03189 2.38216 D9 0.00410 0.00001 0.00022 0.00023 0.00045 0.00455 D10 -3.12777 -0.00007 -0.00060 -0.00028 -0.00089 -3.12866 D11 3.13018 0.00005 0.00044 0.00095 0.00139 3.13157 D12 -0.00170 -0.00003 -0.00038 0.00043 0.00006 -0.00164 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042256 0.001800 NO RMS Displacement 0.016945 0.001200 NO Predicted change in Energy=-3.611377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536766 -0.481177 -0.112849 2 1 0 -2.596203 -0.462806 0.096800 3 1 0 -1.208152 -1.408970 -0.560288 4 6 0 -0.720899 0.541042 0.146204 5 1 0 -1.091080 1.468838 0.591622 6 6 0 0.720899 0.541061 -0.146213 7 1 0 1.091055 1.468867 -0.591629 8 6 0 1.536791 -0.481138 0.112840 9 1 0 1.208200 -1.408940 0.560278 10 1 0 2.596228 -0.462742 -0.096807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080137 0.000000 3 H 1.081198 1.803795 0.000000 4 C 1.333297 2.127656 2.130515 0.000000 5 H 2.120724 2.498298 3.101996 1.093725 0.000000 6 C 2.478535 3.474186 2.774044 1.471152 2.165280 7 H 3.307166 4.219143 3.683651 2.165279 2.482296 8 C 3.081833 4.133066 2.974674 2.478534 3.307166 9 H 2.974674 3.947590 2.663536 2.774043 3.683650 10 H 4.133067 5.196040 3.947591 3.474186 4.219144 6 7 8 9 10 6 C 0.000000 7 H 1.093725 0.000000 8 C 1.333297 2.120725 0.000000 9 H 2.130516 3.101997 1.081198 0.000000 10 H 2.127656 2.498301 1.080137 1.803795 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 1.537561 -0.478257 0.101633 2 1 0 2.595441 -0.459873 -0.115736 3 1 0 1.212231 -1.406054 0.551457 4 6 0 0.719813 0.543952 -0.151462 5 1 0 1.086724 1.471752 -0.599567 6 6 0 -0.719814 0.543953 0.151462 7 1 0 -1.086723 1.471754 0.599566 8 6 0 -1.537561 -0.478257 -0.101633 9 1 0 -1.212230 -1.406055 -0.551456 10 1 0 -2.595441 -0.459874 0.115734 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4908804 5.5993387 4.6172658 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 70.6108933913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000438 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464531468775E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000208086 -0.000224041 -0.000096997 2 1 0.000012955 0.000131893 0.000068721 3 1 0.000130966 0.000058625 0.000013910 4 6 0.000296845 0.000046911 -0.000065379 5 1 -0.000008576 -0.000013412 0.000010334 6 6 -0.000297058 0.000046917 0.000065452 7 1 0.000008748 -0.000013469 -0.000010370 8 6 0.000208190 -0.000224046 0.000097092 9 1 -0.000130989 0.000058672 -0.000013972 10 1 -0.000012995 0.000131950 -0.000068791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297058 RMS 0.000126766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233429 RMS 0.000075893 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.43D-06 DEPred=-3.61D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 8.4853D-01 1.9198D-01 Trust test= 1.50D+00 RLast= 6.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.01867 0.02054 0.02729 0.02729 Eigenvalues --- 0.02730 0.03836 0.11339 0.15883 0.15999 Eigenvalues --- 0.16000 0.16000 0.16309 0.21522 0.22000 Eigenvalues --- 0.27369 0.28228 0.28808 0.29118 0.34023 Eigenvalues --- 0.34556 0.39511 0.54681 0.78602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.82571138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54372 -0.69662 -0.01843 0.38920 -0.21788 Iteration 1 RMS(Cart)= 0.00337615 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 R2 2.04317 -0.00002 -0.00020 0.00011 -0.00010 2.04307 R3 2.51957 0.00007 0.00025 0.00002 0.00027 2.51983 R4 2.06684 0.00000 0.00003 0.00001 0.00005 2.06689 R5 2.78008 -0.00023 -0.00006 -0.00066 -0.00072 2.77936 R6 2.06684 0.00000 0.00003 0.00001 0.00005 2.06689 R7 2.51957 0.00007 0.00025 0.00001 0.00027 2.51983 R8 2.04317 -0.00002 -0.00020 0.00011 -0.00010 2.04307 R9 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 A1 1.97472 0.00020 0.00187 0.00028 0.00214 1.97686 A2 2.15249 -0.00010 -0.00083 -0.00026 -0.00110 2.15139 A3 2.15595 -0.00009 -0.00103 -0.00002 -0.00104 2.15491 A4 2.12045 -0.00004 -0.00057 0.00030 -0.00027 2.12018 A5 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A6 1.99615 -0.00001 0.00020 -0.00018 0.00002 1.99616 A7 1.99615 -0.00001 0.00020 -0.00018 0.00002 1.99617 A8 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A9 2.12045 -0.00004 -0.00057 0.00030 -0.00027 2.12018 A10 2.15595 -0.00009 -0.00103 -0.00002 -0.00104 2.15491 A11 2.15249 -0.00010 -0.00084 -0.00026 -0.00110 2.15139 A12 1.97472 0.00020 0.00187 0.00028 0.00214 1.97686 D1 -0.00165 -0.00001 -0.00014 -0.00002 -0.00016 -0.00180 D2 -3.12866 -0.00002 -0.00049 0.00034 -0.00015 -3.12881 D3 3.13157 0.00002 0.00026 0.00006 0.00032 3.13189 D4 0.00455 0.00001 -0.00009 0.00042 0.00033 0.00488 D5 2.38216 -0.00001 -0.00516 -0.00103 -0.00620 2.37597 D6 -0.77308 0.00000 -0.00484 -0.00136 -0.00620 -0.77928 D7 -0.74579 -0.00001 -0.00548 -0.00070 -0.00619 -0.75197 D8 2.38216 -0.00001 -0.00516 -0.00103 -0.00620 2.37596 D9 0.00455 0.00001 -0.00009 0.00042 0.00033 0.00488 D10 -3.12866 -0.00002 -0.00049 0.00034 -0.00015 -3.12881 D11 3.13157 0.00002 0.00026 0.00006 0.00032 3.13189 D12 -0.00164 -0.00001 -0.00014 -0.00002 -0.00016 -0.00180 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008183 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-7.187465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537677 -0.480952 -0.114269 2 1 0 -2.596724 -0.461265 0.097210 3 1 0 -1.209272 -1.407350 -0.564618 4 6 0 -0.720559 0.539906 0.146928 5 1 0 -1.089719 1.466588 0.595558 6 6 0 0.720557 0.539924 -0.146937 7 1 0 1.089695 1.466616 -0.595565 8 6 0 1.537702 -0.480913 0.114260 9 1 0 1.209320 -1.407320 0.564608 10 1 0 2.596748 -0.461199 -0.097217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080134 0.000000 3 H 1.081146 1.805024 0.000000 4 C 1.333438 2.127160 2.130010 0.000000 5 H 2.120715 2.497205 3.101583 1.093749 0.000000 6 C 2.478483 3.473664 2.773188 1.470773 2.164972 7 H 3.305715 4.217386 3.680474 2.164973 2.483671 8 C 3.083859 4.134508 2.977420 2.478483 3.305715 9 H 2.977420 3.949614 2.669221 2.773188 3.680473 10 H 4.134508 5.197110 3.949615 3.473664 4.217386 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.130010 3.101583 1.081146 0.000000 10 H 2.127160 2.497204 1.080134 1.805024 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 1.538531 -0.477727 0.102324 2 1 0 2.595903 -0.458028 -0.117370 3 1 0 1.213643 -1.404130 0.555208 4 6 0 0.719396 0.543119 -0.152522 5 1 0 1.085051 1.469806 -0.604003 6 6 0 -0.719396 0.543119 0.152522 7 1 0 -1.085051 1.469807 0.604002 8 6 0 -1.538530 -0.477728 -0.102324 9 1 0 -1.213643 -1.404130 -0.555208 10 1 0 -2.595903 -0.458027 0.117368 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171333 5.5936013 4.6171810 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 70.6098563310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522573385E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000003979 -0.000000451 -0.000002148 2 1 0.000011036 0.000013396 0.000006020 3 1 0.000012369 0.000007008 0.000004885 4 6 -0.000029331 -0.000024449 -0.000021498 5 1 -0.000004319 0.000004487 0.000008772 6 6 0.000029424 -0.000024471 0.000021554 7 1 0.000004281 0.000004486 -0.000008821 8 6 0.000003940 -0.000000379 0.000002241 9 1 -0.000012385 0.000006988 -0.000004932 10 1 -0.000011037 0.000013383 -0.000006074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029424 RMS 0.000013229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028961 RMS 0.000010535 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.90D-07 DEPred=-7.19D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02069 0.02729 0.02729 Eigenvalues --- 0.02746 0.03928 0.08726 0.15859 0.15999 Eigenvalues --- 0.16000 0.16000 0.16369 0.21608 0.22000 Eigenvalues --- 0.27359 0.28228 0.28854 0.29118 0.34023 Eigenvalues --- 0.34949 0.39241 0.54681 0.77698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.52784550D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00468 0.03054 -0.09231 0.04918 0.00792 Iteration 1 RMS(Cart)= 0.00060304 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R2 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R3 2.51983 -0.00003 0.00002 -0.00003 -0.00002 2.51981 R4 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R5 2.77936 0.00001 -0.00005 0.00006 0.00002 2.77938 R6 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R7 2.51983 -0.00003 0.00002 -0.00003 -0.00002 2.51981 R8 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R9 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 A1 1.97686 0.00002 0.00015 0.00006 0.00020 1.97707 A2 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A3 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A4 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A5 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A6 1.99616 0.00000 0.00002 0.00000 0.00003 1.99619 A7 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A8 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A9 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A10 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A11 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A12 1.97686 0.00002 0.00015 0.00006 0.00020 1.97707 D1 -0.00180 0.00000 -0.00006 0.00013 0.00007 -0.00173 D2 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D3 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 D4 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D5 2.37597 0.00000 0.00112 -0.00006 0.00106 2.37703 D6 -0.77928 0.00001 0.00125 0.00000 0.00125 -0.77803 D7 -0.75197 0.00000 0.00099 -0.00011 0.00087 -0.75110 D8 2.37596 0.00000 0.00112 -0.00006 0.00106 2.37703 D9 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D10 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D11 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 D12 -0.00180 0.00000 -0.00006 0.00013 0.00007 -0.00173 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.296252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2659 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2657 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4671 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4773 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1462 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3718 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3719 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1462 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4671 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2657 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2659 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2678 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4442 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.2798 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1328 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.6496 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0849 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1327 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2798 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2677 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4441 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537677 -0.480952 -0.114269 2 1 0 -2.596724 -0.461265 0.097210 3 1 0 -1.209272 -1.407350 -0.564618 4 6 0 -0.720559 0.539906 0.146928 5 1 0 -1.089719 1.466588 0.595558 6 6 0 0.720557 0.539924 -0.146937 7 1 0 1.089695 1.466616 -0.595565 8 6 0 1.537702 -0.480913 0.114260 9 1 0 1.209320 -1.407320 0.564608 10 1 0 2.596748 -0.461199 -0.097217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080134 0.000000 3 H 1.081146 1.805024 0.000000 4 C 1.333438 2.127160 2.130010 0.000000 5 H 2.120715 2.497205 3.101583 1.093749 0.000000 6 C 2.478483 3.473664 2.773188 1.470773 2.164972 7 H 3.305715 4.217386 3.680474 2.164973 2.483671 8 C 3.083859 4.134508 2.977420 2.478483 3.305715 9 H 2.977420 3.949614 2.669221 2.773188 3.680473 10 H 4.134508 5.197110 3.949615 3.473664 4.217386 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.130010 3.101583 1.081146 0.000000 10 H 2.127160 2.497204 1.080134 1.805024 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 1.538531 -0.477727 0.102324 2 1 0 2.595903 -0.458028 -0.117370 3 1 0 1.213643 -1.404130 0.555208 4 6 0 0.719396 0.543119 -0.152522 5 1 0 1.085051 1.469806 -0.604003 6 6 0 -0.719396 0.543119 0.152522 7 1 0 -1.085051 1.469807 0.604002 8 6 0 -1.538530 -0.477728 -0.102324 9 1 0 -1.213643 -1.404130 -0.555208 10 1 0 -2.595903 -0.458027 0.117368 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171333 5.5936013 4.6171810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37316 -0.22772 0.04128 2 1PX -0.11687 -0.02859 0.10607 -0.12954 0.34811 3 1PY 0.10336 0.09703 -0.13102 0.29613 0.14088 4 1PZ -0.02206 -0.02768 0.01886 -0.11779 -0.09476 5 2 H 1S 0.12214 0.21093 0.22890 -0.17462 0.25326 6 3 H 1S 0.14533 0.17418 0.22756 -0.26517 -0.14752 7 4 C 1S 0.50842 0.32404 -0.28399 0.30966 -0.00226 8 1PX -0.05420 0.22632 0.23246 0.14591 0.29110 9 1PY -0.08920 -0.10310 -0.23127 0.13391 0.30512 10 1PZ 0.03977 0.01372 0.01213 -0.12972 -0.11809 11 5 H 1S 0.18138 0.13798 -0.19870 0.27757 0.26572 12 6 C 1S 0.50842 -0.32404 -0.28399 -0.30966 -0.00226 13 1PX 0.05420 0.22632 -0.23246 0.14591 -0.29110 14 1PY -0.08920 0.10310 -0.23127 -0.13391 0.30512 15 1PZ -0.03977 0.01372 -0.01213 -0.12972 0.11809 16 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 0.26572 17 8 C 1S 0.36778 -0.47759 0.37316 0.22772 0.04128 18 1PX 0.11687 -0.02859 -0.10607 -0.12954 -0.34811 19 1PY 0.10336 -0.09703 -0.13102 -0.29613 0.14088 20 1PZ 0.02206 -0.02768 -0.01886 -0.11779 0.09476 21 9 H 1S 0.14533 -0.17418 0.22756 0.26517 -0.14752 22 10 H 1S 0.12214 -0.21093 0.22890 0.17462 0.25326 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 1 1 C 1S -0.01892 -0.01249 0.01538 0.00806 -0.04587 2 1PX -0.15651 0.44833 0.19229 -0.31082 0.14303 3 1PY 0.40256 -0.07166 0.38435 -0.11575 0.06744 4 1PZ -0.16591 -0.15125 -0.08650 0.12757 0.42736 5 2 H 1S -0.09523 0.32543 0.17150 -0.27260 0.01838 6 3 H 1S -0.27098 -0.09232 -0.31060 0.21711 0.04648 7 4 C 1S 0.00864 -0.05356 -0.08178 -0.05077 0.02542 8 1PX 0.31063 -0.04418 0.06042 0.40062 0.08561 9 1PY -0.30623 0.24128 -0.20651 0.14847 0.32697 10 1PZ 0.00013 -0.24804 0.25000 -0.11132 0.38952 11 5 H 1S -0.11283 0.17846 -0.25730 0.23389 0.14542 12 6 C 1S 0.00864 0.05356 0.08178 -0.05077 -0.02542 13 1PX -0.31063 -0.04418 0.06042 -0.40062 0.08561 14 1PY -0.30623 -0.24128 0.20651 0.14847 -0.32697 15 1PZ -0.00013 -0.24804 0.25000 0.11132 0.38952 16 7 H 1S -0.11283 -0.17846 0.25730 0.23389 -0.14542 17 8 C 1S -0.01892 0.01248 -0.01538 0.00806 0.04587 18 1PX 0.15650 0.44833 0.19229 0.31082 0.14303 19 1PY 0.40256 0.07167 -0.38435 -0.11575 -0.06744 20 1PZ 0.16591 -0.15125 -0.08650 -0.12757 0.42736 21 9 H 1S -0.27098 0.09232 0.31060 0.21711 -0.04648 22 10 H 1S -0.09523 -0.32543 -0.17150 -0.27260 -0.01838 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.02272 0.02401 0.03308 0.00370 -0.08190 2 1PX 0.07063 0.07678 -0.10649 0.13603 0.01753 3 1PY 0.23514 0.23153 -0.13235 0.00095 -0.29738 4 1PZ 0.49351 0.48034 -0.40988 -0.03073 0.09061 5 2 H 1S -0.01039 -0.00734 -0.01035 -0.21664 0.08792 6 3 H 1S -0.00860 0.00158 0.00258 0.09536 -0.25147 7 4 C 1S -0.00550 -0.00900 -0.00691 -0.27189 -0.03607 8 1PX 0.07235 -0.08621 0.09156 0.57607 0.04533 9 1PY 0.11082 -0.16897 0.21644 0.02105 -0.35043 10 1PZ 0.41743 -0.41336 0.49299 -0.12157 0.20145 11 5 H 1S -0.06065 -0.04704 -0.06014 -0.05919 0.39828 12 6 C 1S -0.00550 0.00900 -0.00691 0.27189 -0.03607 13 1PX -0.07235 -0.08621 -0.09156 0.57607 -0.04533 14 1PY 0.11082 0.16897 0.21644 -0.02105 -0.35043 15 1PZ -0.41743 -0.41336 -0.49299 -0.12157 -0.20145 16 7 H 1S -0.06065 0.04704 -0.06014 0.05919 0.39828 17 8 C 1S 0.02272 -0.02401 0.03308 -0.00370 -0.08190 18 1PX -0.07063 0.07678 0.10649 0.13603 -0.01753 19 1PY 0.23514 -0.23153 -0.13235 -0.00095 -0.29738 20 1PZ -0.49351 0.48034 0.40988 -0.03073 -0.09061 21 9 H 1S -0.00860 -0.00158 0.00258 -0.09536 -0.25147 22 10 H 1S -0.01039 0.00734 -0.01035 0.21664 0.08792 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07939 -0.19059 -0.09236 -0.17735 0.40690 2 1PX -0.07969 0.22672 0.44254 -0.37065 0.11938 3 1PY -0.18263 -0.36073 -0.12672 -0.07853 0.09248 4 1PZ 0.10802 0.11607 -0.04477 0.10402 -0.05686 5 2 H 1S 0.04515 -0.02354 -0.34983 0.45967 -0.39267 6 3 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 7 4 C 1S -0.24502 0.39095 0.26630 -0.04289 -0.23229 8 1PX 0.04823 0.15185 0.17599 0.22235 -0.20527 9 1PY -0.29878 -0.22506 -0.14667 0.12041 0.03882 10 1PZ 0.07876 0.03274 0.04470 -0.08839 0.00887 11 5 H 1S 0.43693 -0.15072 -0.10854 -0.14949 0.18411 12 6 C 1S 0.24502 -0.39095 0.26630 0.04289 -0.23229 13 1PX 0.04823 0.15185 -0.17599 0.22235 0.20527 14 1PY 0.29878 0.22506 -0.14667 -0.12042 0.03882 15 1PZ 0.07876 0.03274 -0.04470 -0.08839 -0.00887 16 7 H 1S -0.43693 0.15072 -0.10854 0.14949 0.18411 17 8 C 1S -0.07939 0.19059 -0.09236 0.17734 0.40690 18 1PX -0.07969 0.22672 -0.44254 -0.37064 -0.11939 19 1PY 0.18263 0.36073 -0.12672 0.07853 0.09248 20 1PZ 0.10802 0.11607 0.04477 0.10402 0.05686 21 9 H 1S 0.30256 0.13334 0.13417 0.08340 -0.15041 22 10 H 1S -0.04515 0.02354 -0.34983 -0.45966 -0.39268 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20235 -0.37800 2 1PX 0.07795 0.06662 3 1PY 0.30166 0.14909 4 1PZ -0.14621 -0.06882 5 2 H 1S 0.02544 0.16880 6 3 H 1S 0.42524 0.40843 7 4 C 1S -0.17873 -0.01346 8 1PX -0.11190 0.02098 9 1PY -0.15715 -0.28328 10 1PZ 0.10948 0.08063 11 5 H 1S 0.27924 0.20743 12 6 C 1S -0.17873 0.01346 13 1PX 0.11190 0.02098 14 1PY -0.15715 0.28328 15 1PZ -0.10948 0.08063 16 7 H 1S 0.27924 -0.20743 17 8 C 1S -0.20235 0.37800 18 1PX -0.07795 0.06662 19 1PY 0.30166 -0.14909 20 1PZ 0.14621 -0.06882 21 9 H 1S 0.42524 -0.40843 22 10 H 1S 0.02544 -0.16880 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09642 3 1PY -0.05131 0.04586 1.06591 4 1PZ 0.00991 -0.02901 -0.02954 1.04962 5 2 H 1S 0.55678 0.79033 0.04335 -0.17590 0.85116 6 3 H 1S 0.55355 -0.26995 -0.68613 0.34116 -0.00045 7 4 C 1S 0.32543 -0.32355 0.38953 -0.09277 -0.01424 8 1PX 0.30047 -0.11403 0.39594 0.05572 0.00118 9 1PY -0.39585 0.40509 -0.19060 0.40263 0.00992 10 1PZ 0.09606 0.05718 0.40005 0.79916 -0.00283 11 5 H 1S -0.00798 0.00466 -0.02165 0.01320 -0.02233 12 6 C 1S -0.00453 0.01839 0.00049 -0.01515 0.05261 13 1PX -0.01081 0.02877 -0.00661 0.00265 0.07809 14 1PY 0.00784 0.00177 -0.01074 -0.03010 -0.00600 15 1PZ 0.00459 -0.02119 0.01215 -0.01014 -0.01773 16 7 H 1S 0.03268 -0.04105 0.00350 -0.07040 -0.01134 17 8 C 1S -0.01058 0.01277 0.01823 0.03167 0.00386 18 1PX -0.01277 0.00770 -0.00471 -0.00006 0.00206 19 1PY 0.01823 0.00471 0.04783 0.09509 -0.00701 20 1PZ -0.03167 -0.00006 -0.09509 -0.13907 0.01002 21 9 H 1S 0.00229 -0.00957 -0.00111 -0.00727 -0.00279 22 10 H 1S 0.00386 -0.00206 -0.00701 -0.01002 0.00861 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10585 8 1PX -0.01144 0.01168 0.97875 9 1PY 0.01451 0.05836 0.02664 1.03794 10 1PZ -0.00338 -0.02517 -0.00895 -0.03118 0.99016 11 5 H 1S 0.08890 0.56275 0.27269 0.68018 -0.32800 12 6 C 1S -0.01915 0.26147 -0.46081 -0.02298 0.10676 13 1PX -0.02848 0.46081 -0.63698 -0.02241 0.18331 14 1PY 0.00013 -0.02298 0.02241 0.09260 -0.01958 15 1PZ 0.00394 -0.10676 0.18331 0.01958 0.18090 16 7 H 1S 0.00638 -0.02063 0.02970 0.01343 0.01623 17 8 C 1S 0.00229 -0.00453 0.01081 0.00784 -0.00459 18 1PX 0.00957 -0.01839 0.02877 -0.00177 -0.02119 19 1PY -0.00111 0.00049 0.00661 -0.01074 -0.01215 20 1PZ 0.00727 0.01515 0.00265 0.03010 -0.01014 21 9 H 1S 0.01499 -0.01915 0.02848 0.00013 -0.00394 22 10 H 1S -0.00279 0.05261 -0.07809 -0.00600 0.01773 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10585 13 1PX -0.02970 -0.01168 0.97875 14 1PY 0.01343 0.05836 -0.02664 1.03794 15 1PZ -0.01623 0.02517 -0.00895 0.03118 0.99016 16 7 H 1S -0.00236 0.56275 -0.27269 0.68018 0.32799 17 8 C 1S 0.03268 0.32543 -0.30047 -0.39585 -0.09606 18 1PX 0.04105 0.32355 -0.11403 -0.40509 0.05718 19 1PY 0.00350 0.38953 -0.39594 -0.19060 -0.40005 20 1PZ 0.07040 0.09277 0.05572 -0.40263 0.79916 21 9 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 22 10 H 1S -0.01134 -0.01424 -0.00118 0.00992 0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03933 1.09642 19 1PY -0.02165 -0.05131 -0.04586 1.06591 20 1PZ -0.01320 -0.00991 -0.02901 0.02954 1.04962 21 9 H 1S 0.08890 0.55355 0.26995 -0.68613 -0.34116 22 10 H 1S -0.02233 0.55678 -0.79033 0.04335 0.17590 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00045 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03794 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03794 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09642 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04962 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10585 8 1PX 0.97875 9 1PY 1.03794 10 1PZ 0.99016 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97875 14 1PY 1.03794 15 1PZ 0.99016 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09642 19 1PY 1.06591 20 1PZ 1.04962 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112701 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331150 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.331150 2 H 0.148838 3 H 0.153779 4 C -0.112701 5 H 0.141234 6 C -0.112701 7 H 0.141234 8 C -0.331150 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028533 4 C 0.028533 6 C 0.028533 8 C -0.028533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060985633099D+01 E-N=-1.143402594104D+02 KE=-1.311226938239D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013606 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544812 -0.475375 7 O -0.536742 -0.498313 8 O -0.471865 -0.460893 9 O -0.434972 -0.423343 10 O -0.413281 -0.383709 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063568 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190154 16 V 0.210836 -0.215640 17 V 0.214463 -0.145273 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192383 22 V 0.242620 -0.195027 Total kinetic energy from orbitals=-1.311226938239D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|JS6815|16-Nov-2017|0 ||# opt freq pm6 geom=connectivity gfprint pop=full||Title Card Requir ed||0,1|C,-1.5376774537,-0.4809516114,-0.1142691404|H,-2.5967237884,-0 .461265222,0.0972095744|H,-1.2092722493,-1.4073497309,-0.5646176472|C, -0.7205585883,0.539905505,0.1469283841|H,-1.0897190874,1.4665876828,0. 5955578978|C,0.7205574952,0.5399237106,-0.1469368381|H,1.0896953319,1. 4666157951,-0.5955645027|C,1.5377020438,-0.480913056,0.1142601644|H,1. 2093201443,-1.4073196947,0.564608122|H,2.5967481519,-0.4611993786,-0.0 972170144||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=5.359e -009|RMSF=1.323e-005|Dipole=-0.0000005,0.0561714,0.0000009|PG=C01 [X(C 4H6)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:40:47 2017. 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=2,116=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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5376774537,-0.4809516114,-0.1142691404 H,0,-2.5967237884,-0.461265222,0.0972095744 H,0,-1.2092722493,-1.4073497309,-0.5646176472 C,0,-0.7205585883,0.539905505,0.1469283841 H,0,-1.0897190874,1.4665876828,0.5955578978 C,0,0.7205574952,0.5399237106,-0.1469368381 H,0,1.0896953319,1.4666157951,-0.5955645027 C,0,1.5377020438,-0.480913056,0.1142601644 H,0,1.2093201443,-1.4073196947,0.564608122 H,0,2.5967481519,-0.4611993786,-0.0972170144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2659 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2657 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4671 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4773 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1462 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3718 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3719 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1462 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4772 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4671 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2657 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2659 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.1034 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.2678 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.4442 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.2798 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.1328 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.6496 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.0849 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1327 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2798 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.2677 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4441 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.1034 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 -1.537677 -0.480952 -0.114269 2 1 0 -2.596724 -0.461265 0.097210 3 1 0 -1.209272 -1.407350 -0.564618 4 6 0 -0.720559 0.539906 0.146928 5 1 0 -1.089719 1.466588 0.595558 6 6 0 0.720557 0.539924 -0.146937 7 1 0 1.089695 1.466616 -0.595565 8 6 0 1.537702 -0.480913 0.114260 9 1 0 1.209320 -1.407320 0.564608 10 1 0 2.596748 -0.461199 -0.097217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080134 0.000000 3 H 1.081146 1.805024 0.000000 4 C 1.333438 2.127160 2.130010 0.000000 5 H 2.120715 2.497205 3.101583 1.093749 0.000000 6 C 2.478483 3.473664 2.773188 1.470773 2.164972 7 H 3.305715 4.217386 3.680474 2.164973 2.483671 8 C 3.083859 4.134508 2.977420 2.478483 3.305715 9 H 2.977420 3.949614 2.669221 2.773188 3.680473 10 H 4.134508 5.197110 3.949615 3.473664 4.217386 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.130010 3.101583 1.081146 0.000000 10 H 2.127160 2.497204 1.080134 1.805024 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 1.538531 -0.477727 0.102324 2 1 0 2.595903 -0.458028 -0.117370 3 1 0 1.213643 -1.404130 0.555208 4 6 0 0.719396 0.543119 -0.152522 5 1 0 1.085051 1.469806 -0.604003 6 6 0 -0.719396 0.543119 0.152522 7 1 0 -1.085051 1.469807 0.604002 8 6 0 -1.538530 -0.477728 -0.102324 9 1 0 -1.213643 -1.404130 -0.555208 10 1 0 -2.595903 -0.458027 0.117368 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171333 5.5936013 4.6171810 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907401326471 -0.902774069867 0.193364255451 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 H2 Shell 2 S 6 bf 5 - 5 4.905545645589 -0.865546787386 -0.221796981178 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 H3 Shell 3 S 6 bf 6 - 6 2.293452936534 -2.653420923738 1.049190973647 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 C4 Shell 4 SP 6 bf 7 - 10 1.359460810623 1.026346972141 -0.288224514224 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 11 - 11 2.050448436421 2.777531589509 -1.141400793207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359460782782 1.026346811150 0.288225029511 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 H7 Shell 7 S 6 bf 16 - 16 -2.050449815249 2.777531971348 1.141398992630 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907401128185 -0.902774433330 -0.193364041254 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 H9 Shell 9 S 6 bf 21 - 21 -2.293452578506 -2.653421150373 -1.049190890316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905545981551 -0.865546379917 0.221794321523 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 70.6098563310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_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=887893. 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) = 0.464522573386E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37316 -0.22772 0.04128 2 1PX -0.11687 -0.02859 0.10607 -0.12954 0.34811 3 1PY 0.10336 0.09703 -0.13102 0.29613 0.14088 4 1PZ -0.02206 -0.02768 0.01886 -0.11779 -0.09476 5 2 H 1S 0.12214 0.21093 0.22890 -0.17462 0.25326 6 3 H 1S 0.14533 0.17418 0.22756 -0.26517 -0.14752 7 4 C 1S 0.50842 0.32404 -0.28399 0.30966 -0.00226 8 1PX -0.05420 0.22632 0.23246 0.14591 0.29110 9 1PY -0.08920 -0.10310 -0.23127 0.13391 0.30512 10 1PZ 0.03977 0.01372 0.01213 -0.12972 -0.11809 11 5 H 1S 0.18138 0.13798 -0.19870 0.27757 0.26572 12 6 C 1S 0.50842 -0.32404 -0.28399 -0.30966 -0.00226 13 1PX 0.05420 0.22632 -0.23246 0.14591 -0.29110 14 1PY -0.08920 0.10310 -0.23127 -0.13391 0.30512 15 1PZ -0.03977 0.01372 -0.01213 -0.12972 0.11809 16 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 0.26572 17 8 C 1S 0.36778 -0.47759 0.37316 0.22772 0.04128 18 1PX 0.11687 -0.02859 -0.10607 -0.12954 -0.34811 19 1PY 0.10336 -0.09703 -0.13102 -0.29613 0.14088 20 1PZ 0.02206 -0.02768 -0.01886 -0.11779 0.09476 21 9 H 1S 0.14533 -0.17418 0.22756 0.26517 -0.14752 22 10 H 1S 0.12214 -0.21093 0.22890 0.17462 0.25326 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 1 1 C 1S -0.01892 -0.01249 0.01538 0.00806 -0.04587 2 1PX -0.15651 0.44833 0.19229 -0.31082 0.14303 3 1PY 0.40256 -0.07166 0.38435 -0.11575 0.06744 4 1PZ -0.16591 -0.15125 -0.08650 0.12757 0.42736 5 2 H 1S -0.09523 0.32543 0.17150 -0.27260 0.01838 6 3 H 1S -0.27098 -0.09232 -0.31060 0.21711 0.04648 7 4 C 1S 0.00864 -0.05356 -0.08178 -0.05077 0.02542 8 1PX 0.31063 -0.04418 0.06042 0.40062 0.08561 9 1PY -0.30623 0.24128 -0.20651 0.14847 0.32697 10 1PZ 0.00013 -0.24804 0.25000 -0.11132 0.38952 11 5 H 1S -0.11283 0.17846 -0.25730 0.23389 0.14542 12 6 C 1S 0.00864 0.05356 0.08178 -0.05077 -0.02542 13 1PX -0.31063 -0.04418 0.06042 -0.40062 0.08561 14 1PY -0.30623 -0.24128 0.20651 0.14847 -0.32697 15 1PZ -0.00013 -0.24804 0.25000 0.11132 0.38952 16 7 H 1S -0.11283 -0.17846 0.25730 0.23389 -0.14542 17 8 C 1S -0.01892 0.01248 -0.01538 0.00806 0.04587 18 1PX 0.15650 0.44833 0.19229 0.31082 0.14303 19 1PY 0.40256 0.07167 -0.38435 -0.11575 -0.06744 20 1PZ 0.16591 -0.15125 -0.08650 -0.12757 0.42736 21 9 H 1S -0.27098 0.09232 0.31060 0.21711 -0.04648 22 10 H 1S -0.09523 -0.32543 -0.17150 -0.27260 -0.01838 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.02272 0.02401 0.03308 0.00370 -0.08190 2 1PX 0.07063 0.07678 -0.10649 0.13603 0.01753 3 1PY 0.23514 0.23153 -0.13235 0.00095 -0.29738 4 1PZ 0.49351 0.48034 -0.40988 -0.03073 0.09061 5 2 H 1S -0.01039 -0.00734 -0.01035 -0.21664 0.08792 6 3 H 1S -0.00860 0.00158 0.00258 0.09536 -0.25147 7 4 C 1S -0.00550 -0.00900 -0.00691 -0.27189 -0.03607 8 1PX 0.07235 -0.08621 0.09156 0.57607 0.04533 9 1PY 0.11082 -0.16897 0.21644 0.02105 -0.35043 10 1PZ 0.41743 -0.41336 0.49299 -0.12157 0.20145 11 5 H 1S -0.06065 -0.04704 -0.06014 -0.05919 0.39828 12 6 C 1S -0.00550 0.00900 -0.00691 0.27189 -0.03607 13 1PX -0.07235 -0.08621 -0.09156 0.57607 -0.04533 14 1PY 0.11082 0.16897 0.21644 -0.02105 -0.35043 15 1PZ -0.41743 -0.41336 -0.49299 -0.12157 -0.20145 16 7 H 1S -0.06065 0.04704 -0.06014 0.05919 0.39828 17 8 C 1S 0.02272 -0.02401 0.03308 -0.00370 -0.08190 18 1PX -0.07063 0.07678 0.10649 0.13603 -0.01753 19 1PY 0.23514 -0.23153 -0.13235 -0.00095 -0.29738 20 1PZ -0.49351 0.48034 0.40988 -0.03073 -0.09061 21 9 H 1S -0.00860 -0.00158 0.00258 -0.09536 -0.25147 22 10 H 1S -0.01039 0.00734 -0.01035 0.21664 0.08792 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07939 -0.19059 -0.09236 -0.17735 0.40690 2 1PX -0.07969 0.22672 0.44254 -0.37065 0.11938 3 1PY -0.18263 -0.36073 -0.12672 -0.07853 0.09248 4 1PZ 0.10802 0.11607 -0.04477 0.10402 -0.05686 5 2 H 1S 0.04515 -0.02354 -0.34983 0.45967 -0.39267 6 3 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 7 4 C 1S -0.24502 0.39095 0.26630 -0.04289 -0.23229 8 1PX 0.04823 0.15185 0.17599 0.22235 -0.20527 9 1PY -0.29878 -0.22506 -0.14667 0.12041 0.03882 10 1PZ 0.07876 0.03274 0.04470 -0.08839 0.00887 11 5 H 1S 0.43693 -0.15072 -0.10854 -0.14949 0.18411 12 6 C 1S 0.24502 -0.39095 0.26630 0.04289 -0.23229 13 1PX 0.04823 0.15185 -0.17599 0.22235 0.20527 14 1PY 0.29878 0.22506 -0.14667 -0.12042 0.03882 15 1PZ 0.07876 0.03274 -0.04470 -0.08839 -0.00887 16 7 H 1S -0.43693 0.15072 -0.10854 0.14949 0.18411 17 8 C 1S -0.07939 0.19059 -0.09236 0.17734 0.40690 18 1PX -0.07969 0.22672 -0.44254 -0.37064 -0.11939 19 1PY 0.18263 0.36073 -0.12672 0.07853 0.09248 20 1PZ 0.10802 0.11607 0.04477 0.10402 0.05686 21 9 H 1S 0.30256 0.13334 0.13417 0.08340 -0.15041 22 10 H 1S -0.04515 0.02354 -0.34983 -0.45966 -0.39268 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20235 -0.37800 2 1PX 0.07795 0.06662 3 1PY 0.30166 0.14909 4 1PZ -0.14621 -0.06882 5 2 H 1S 0.02544 0.16880 6 3 H 1S 0.42524 0.40843 7 4 C 1S -0.17873 -0.01346 8 1PX -0.11190 0.02098 9 1PY -0.15715 -0.28328 10 1PZ 0.10948 0.08063 11 5 H 1S 0.27924 0.20743 12 6 C 1S -0.17873 0.01346 13 1PX 0.11190 0.02098 14 1PY -0.15715 0.28328 15 1PZ -0.10948 0.08063 16 7 H 1S 0.27924 -0.20743 17 8 C 1S -0.20235 0.37800 18 1PX -0.07795 0.06662 19 1PY 0.30166 -0.14909 20 1PZ 0.14621 -0.06882 21 9 H 1S 0.42524 -0.40843 22 10 H 1S 0.02544 -0.16880 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09642 3 1PY -0.05131 0.04586 1.06591 4 1PZ 0.00991 -0.02901 -0.02954 1.04962 5 2 H 1S 0.55678 0.79033 0.04335 -0.17590 0.85116 6 3 H 1S 0.55355 -0.26995 -0.68613 0.34116 -0.00045 7 4 C 1S 0.32543 -0.32355 0.38953 -0.09277 -0.01424 8 1PX 0.30047 -0.11403 0.39594 0.05572 0.00118 9 1PY -0.39585 0.40509 -0.19060 0.40263 0.00992 10 1PZ 0.09606 0.05718 0.40005 0.79916 -0.00283 11 5 H 1S -0.00798 0.00466 -0.02165 0.01320 -0.02233 12 6 C 1S -0.00453 0.01839 0.00049 -0.01515 0.05261 13 1PX -0.01081 0.02877 -0.00661 0.00265 0.07809 14 1PY 0.00784 0.00177 -0.01074 -0.03010 -0.00600 15 1PZ 0.00459 -0.02119 0.01215 -0.01014 -0.01773 16 7 H 1S 0.03268 -0.04105 0.00350 -0.07040 -0.01134 17 8 C 1S -0.01058 0.01277 0.01823 0.03167 0.00386 18 1PX -0.01277 0.00770 -0.00471 -0.00006 0.00206 19 1PY 0.01823 0.00471 0.04783 0.09509 -0.00701 20 1PZ -0.03167 -0.00006 -0.09509 -0.13907 0.01002 21 9 H 1S 0.00229 -0.00957 -0.00111 -0.00727 -0.00279 22 10 H 1S 0.00386 -0.00206 -0.00701 -0.01002 0.00861 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10585 8 1PX -0.01144 0.01168 0.97875 9 1PY 0.01451 0.05836 0.02664 1.03794 10 1PZ -0.00338 -0.02517 -0.00895 -0.03118 0.99016 11 5 H 1S 0.08890 0.56275 0.27269 0.68018 -0.32800 12 6 C 1S -0.01915 0.26147 -0.46081 -0.02298 0.10676 13 1PX -0.02848 0.46081 -0.63698 -0.02241 0.18331 14 1PY 0.00013 -0.02298 0.02241 0.09260 -0.01958 15 1PZ 0.00394 -0.10676 0.18331 0.01958 0.18090 16 7 H 1S 0.00638 -0.02063 0.02970 0.01343 0.01623 17 8 C 1S 0.00229 -0.00453 0.01081 0.00784 -0.00459 18 1PX 0.00957 -0.01839 0.02877 -0.00177 -0.02119 19 1PY -0.00111 0.00049 0.00661 -0.01074 -0.01215 20 1PZ 0.00727 0.01515 0.00265 0.03010 -0.01014 21 9 H 1S 0.01499 -0.01915 0.02848 0.00013 -0.00394 22 10 H 1S -0.00279 0.05261 -0.07809 -0.00600 0.01773 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10585 13 1PX -0.02970 -0.01168 0.97875 14 1PY 0.01343 0.05836 -0.02664 1.03794 15 1PZ -0.01623 0.02517 -0.00895 0.03118 0.99016 16 7 H 1S -0.00236 0.56275 -0.27269 0.68018 0.32799 17 8 C 1S 0.03268 0.32543 -0.30047 -0.39585 -0.09606 18 1PX 0.04105 0.32355 -0.11403 -0.40509 0.05718 19 1PY 0.00350 0.38953 -0.39594 -0.19060 -0.40005 20 1PZ 0.07040 0.09277 0.05572 -0.40263 0.79916 21 9 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 22 10 H 1S -0.01134 -0.01424 -0.00118 0.00992 0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03933 1.09642 19 1PY -0.02165 -0.05131 -0.04586 1.06591 20 1PZ -0.01320 -0.00991 -0.02901 0.02954 1.04962 21 9 H 1S 0.08890 0.55355 0.26995 -0.68613 -0.34116 22 10 H 1S -0.02233 0.55678 -0.79033 0.04335 0.17590 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00045 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03794 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03794 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09642 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04962 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10585 8 1PX 0.97875 9 1PY 1.03794 10 1PZ 0.99016 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97875 14 1PY 1.03794 15 1PZ 0.99016 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09642 19 1PY 1.06591 20 1PZ 1.04962 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112701 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331150 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.331150 2 H 0.148838 3 H 0.153779 4 C -0.112701 5 H 0.141234 6 C -0.112701 7 H 0.141234 8 C -0.331150 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028533 4 C 0.028533 6 C 0.028533 8 C -0.028533 APT charges: 1 1 C -0.427478 2 H 0.195528 3 H 0.168171 4 C -0.085357 5 H 0.149128 6 C -0.085357 7 H 0.149128 8 C -0.427478 9 H 0.168171 10 H 0.195528 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 4 C 0.063770 6 C 0.063770 8 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060985633099D+01 E-N=-1.143402594128D+02 KE=-1.311226938144D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013606 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544812 -0.475375 7 O -0.536742 -0.498313 8 O -0.471865 -0.460893 9 O -0.434972 -0.423343 10 O -0.413281 -0.383709 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063568 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190154 16 V 0.210836 -0.215640 17 V 0.214463 -0.145273 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192383 22 V 0.242620 -0.195027 Total kinetic energy from orbitals=-1.311226938144D+01 Exact polarizability: 50.204 0.000 36.596 3.210 0.000 11.238 Approx polarizability: 30.368 0.000 29.161 1.599 0.000 7.196 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 --- -0.6491 -0.2750 -0.0666 1.7327 2.1800 6.1306 Low frequencies --- 77.8329 282.0039 431.2525 Diagonal vibrational polarizability: 1.8281559 2.9995390 5.6181091 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 -- 77.8324 282.0039 431.2525 Red. masses -- 1.6806 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4249 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 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 3 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 4 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 5 1 -0.15 -0.17 -0.44 -0.03 0.04 0.25 0.12 0.16 0.20 6 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 7 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 8 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 9 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 10 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.7798 675.1924 915.3996 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5702 5.0041 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 1 -0.11 -0.38 -0.29 0.08 0.17 0.52 0.14 -0.52 0.16 3 1 -0.26 0.24 0.28 -0.15 -0.12 -0.36 -0.36 0.16 0.02 4 6 0.09 0.14 0.02 -0.03 -0.02 -0.11 0.08 0.01 -0.02 5 1 -0.02 0.12 -0.07 -0.08 0.01 -0.08 -0.02 0.06 0.03 6 6 0.09 -0.14 0.02 0.03 -0.02 0.11 -0.08 0.01 0.02 7 1 -0.02 -0.12 -0.07 0.08 0.01 0.08 0.02 0.06 -0.03 8 6 -0.05 -0.03 -0.02 0.02 0.02 -0.01 -0.12 0.01 0.03 9 1 -0.26 -0.24 0.28 0.15 -0.12 0.36 0.36 0.16 -0.02 10 1 -0.11 0.38 -0.29 -0.08 0.17 -0.52 -0.14 -0.52 -0.16 7 8 9 A A A Frequencies -- 935.3021 972.9030 1038.6610 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9653 4.8009 38.6663 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 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 -0.12 0.42 -0.20 3 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 -0.20 -0.09 4 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 0.07 0.08 0.00 5 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 0.19 -0.08 -0.20 6 6 0.01 -0.02 0.07 0.05 -0.05 0.11 0.07 -0.08 0.00 7 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 0.19 0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 0.02 -0.02 -0.10 0.03 0.04 9 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 0.20 -0.09 10 1 0.06 0.03 0.23 0.03 -0.02 0.08 -0.12 -0.42 -0.20 10 11 12 A A A Frequencies -- 1045.2136 1046.9015 1136.8853 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1551 134.8262 0.0663 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 1 -0.09 -0.18 -0.43 0.08 0.21 0.42 0.04 0.04 0.01 3 1 -0.09 -0.19 -0.46 0.13 0.18 0.46 0.27 -0.12 0.00 4 6 0.00 -0.01 -0.03 0.01 0.02 0.03 0.11 0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 0.02 0.04 0.61 -0.11 0.00 6 6 0.00 -0.01 0.03 0.01 -0.02 0.03 -0.11 0.06 0.09 7 1 0.02 0.00 0.02 0.02 -0.02 0.04 -0.61 -0.11 0.00 8 6 -0.02 0.04 -0.11 -0.03 0.05 -0.10 -0.02 -0.05 -0.02 9 1 0.09 -0.19 0.46 0.13 -0.18 0.46 -0.27 -0.12 0.00 10 1 0.09 -0.18 0.43 0.08 -0.21 0.42 -0.04 0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3191 1285.9155 1328.6344 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2115 10.9286 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 -0.03 0.01 2 1 0.00 0.05 -0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 3 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 -0.46 0.15 0.04 4 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 0.03 -0.03 0.00 5 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 6 6 -0.04 0.01 0.03 -0.09 0.05 0.03 0.03 0.03 0.00 7 1 0.60 0.28 -0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 8 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 9 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 10 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5105 1778.3487 1789.4348 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1552 IR Inten -- 24.4676 2.3431 0.9407 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 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 3 1 -0.42 0.12 0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 4 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 5 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 6 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 7 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 8 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 9 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 10 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 2721.5318 2723.5566 2746.5696 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6002 0.0589 73.5086 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 1 -0.39 0.02 0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 3 1 -0.11 -0.38 0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 4 6 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 5 1 0.13 0.33 -0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 6 6 -0.01 0.02 0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 7 1 0.13 -0.33 -0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 8 6 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 9 1 -0.11 0.38 0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 10 1 -0.39 -0.02 0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6374 2784.5527 2790.5841 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2806 140.9042 74.7653 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 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 0.49 0.01 -0.10 3 1 0.05 0.20 -0.09 0.15 0.42 -0.21 -0.15 -0.43 0.21 4 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 -0.26 0.01 0.04 -0.02 0.00 -0.02 0.01 6 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 -0.02 -0.01 8 6 0.03 -0.02 -0.01 0.03 0.04 0.01 0.03 0.04 0.01 9 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 0.15 -0.43 -0.21 10 1 -0.24 -0.01 0.04 -0.49 0.01 0.10 -0.49 0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 83.87461 322.64387 390.87513 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03266 0.26845 0.22159 Rotational constants (GHZ): 21.51713 5.59360 4.61718 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27866 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.48 865.83 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.64 2574.59 3915.67 3918.59 3951.70 3960.43 4006.35 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250211D-23 -23.601694 -54.344910 Total V=0 0.330955D+13 12.519769 28.827834 Vib (Bot) 0.435162D-35 -35.361349 -81.422515 Vib (Bot) 1 0.264686D+01 0.422731 0.973375 Vib (Bot) 2 0.681047D+00 -0.166823 -0.384123 Vib (Bot) 3 0.403635D+00 -0.394012 -0.907245 Vib (Bot) 4 0.247676D+00 -0.606116 -1.395634 Vib (V=0) 0.575592D+01 0.760115 1.750229 Vib (V=0) 1 0.319367D+01 0.504291 1.161172 Vib (V=0) 2 0.134488D+01 0.128684 0.296306 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003978 -0.000000452 -0.000002147 2 1 0.000011036 0.000013396 0.000006020 3 1 0.000012369 0.000007008 0.000004885 4 6 -0.000029330 -0.000024448 -0.000021499 5 1 -0.000004319 0.000004487 0.000008772 6 6 0.000029424 -0.000024470 0.000021554 7 1 0.000004281 0.000004486 -0.000008821 8 6 0.000003940 -0.000000380 0.000002241 9 1 -0.000012385 0.000006988 -0.000004932 10 1 -0.000011037 0.000013383 -0.000006074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029424 RMS 0.000013229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028961 RMS 0.000010535 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42690 0.77713 0.78876 Angle between quadratic step and forces= 79.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064734 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R2 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R3 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R4 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R5 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R6 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R7 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R8 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R9 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 A1 1.97686 0.00002 0.00000 0.00021 0.00021 1.97708 A2 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A3 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A4 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A5 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A6 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A7 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A8 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A9 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A10 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A11 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A12 1.97686 0.00002 0.00000 0.00021 0.00021 1.97708 D1 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 D2 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D3 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D4 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D5 2.37597 0.00000 0.00000 0.00113 0.00113 2.37710 D6 -0.77928 0.00001 0.00000 0.00130 0.00130 -0.77798 D7 -0.75197 0.00000 0.00000 0.00096 0.00096 -0.75101 D8 2.37596 0.00000 0.00000 0.00113 0.00113 2.37710 D9 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D10 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D11 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D12 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-1.316930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2659 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2657 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4671 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4773 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1462 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3718 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3719 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1462 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4671 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2657 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2659 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2678 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4442 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.2798 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1328 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.6496 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0849 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1327 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2798 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2677 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4441 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C4H6|JS6815|16-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5376774537,-0.4809516114,-0.1142691404|H,-2.5 967237884,-0.461265222,0.0972095744|H,-1.2092722493,-1.4073497309,-0.5 646176472|C,-0.7205585883,0.539905505,0.1469283841|H,-1.0897190874,1.4 665876828,0.5955578978|C,0.7205574952,0.5399237106,-0.1469368381|H,1.0 896953319,1.4666157951,-0.5955645027|C,1.5377020438,-0.480913056,0.114 2601644|H,1.2093201443,-1.4073196947,0.564608122|H,2.5967481519,-0.461 1993786,-0.0972170144||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=7.486e-010|RMSF=1.323e-005|ZeroPoint=0.0785305|Thermal=0.0834475 |Dipole=-0.0000005,0.0561714,0.0000009|DipoleDeriv=-0.5076603,0.011430 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has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:40:51 2017.