Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt new new jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.88545 -1.09907 0. H -3.35229 -2.02678 0. H -4.95545 -1.09907 0. C -3.21017 0.07591 0. H -3.74334 1.00361 0. C -1.67017 0.07591 0. H -1.31351 0.60271 -0.86033 C -1.15684 -1.37554 -0.0375 H -1.20255 -1.7442 -1.04094 H -0.1444 -1.4048 0.30746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.48 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.48 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -58.52 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -178.52 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 80.0343 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -159.9656 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -39.9657 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 80.0344 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.885449 -1.099071 0.000000 2 1 0 -3.352285 -2.026776 0.000000 3 1 0 -4.955449 -1.099071 0.000000 4 6 0 -3.210175 0.075906 0.000000 5 1 0 -3.743338 1.003611 0.000000 6 6 0 -1.670175 0.075906 0.000000 7 1 0 -1.313508 0.602705 -0.860332 8 6 0 -1.156842 -1.375536 -0.037500 9 1 0 -1.202550 -1.744204 -1.040942 10 1 0 -0.144396 -1.404803 0.307459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.201733 3.436707 4.110955 2.148263 2.608634 8 C 2.742834 2.290304 3.808839 2.514809 3.514500 9 H 2.949186 2.405154 3.947658 2.902915 3.884540 10 H 3.766096 3.282062 4.830552 3.418484 4.341357 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148263 2.356462 1.070000 0.000000 10 H 2.148263 2.600125 1.070000 1.747303 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 1.350471 -0.631548 0.002388 2 1 0 0.718804 -1.495009 -0.015789 3 1 0 2.413001 -0.749115 0.048305 4 6 0 0.809384 0.610456 -0.032547 5 1 0 1.441051 1.473917 -0.014371 6 6 0 -0.719864 0.779664 -0.098633 7 1 0 -1.052207 1.350837 0.742919 8 6 0 -1.391129 -0.606151 -0.075838 9 1 0 -1.428603 -0.967795 0.930496 10 1 0 -2.385211 -0.527365 -0.463775 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3972976 6.4465295 4.7855154 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.552019938372 -1.193451816139 0.004512427411 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 1.358341896608 -2.825157998902 -0.029836244394 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 4.559910297590 -1.415621347225 0.091283159535 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 1.529514260655 1.153593958990 -0.061505117182 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 2.723192302420 2.785300141754 -0.027156445377 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 -1.360346630181 1.473351975694 -0.186390096127 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 -1.988383383109 2.552711990851 1.403913004144 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 -2.628853607973 -1.145459189861 -0.143313792035 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 -2.699669265631 -1.828867363822 1.758382969162 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 -4.507395613114 -0.996574994759 -0.876406975476 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 70.4203082730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211802494304 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0164 ********************************************************************** 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 -- -1.01499 -0.90706 -0.78951 -0.67457 -0.59518 Alpha occ. eigenvalues -- -0.53175 -0.50720 -0.48049 -0.43925 -0.39218 Alpha occ. eigenvalues -- -0.30153 Alpha virt. eigenvalues -- -0.04817 0.04592 0.14788 0.16386 0.20285 Alpha virt. eigenvalues -- 0.21280 0.21827 0.21965 0.23330 0.23875 Alpha virt. eigenvalues -- 0.24555 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01499 -0.90706 -0.78951 -0.67457 -0.59518 1 1 C 1S 0.46645 -0.41215 0.34662 0.21700 0.07370 2 1PX -0.09094 -0.03927 0.06810 -0.01580 0.52217 3 1PY 0.13799 -0.08259 -0.17782 -0.33668 -0.03034 4 1PZ -0.00053 0.00529 0.00354 0.00960 0.04432 5 2 H 1S 0.19906 -0.13161 0.23371 0.26648 -0.14895 6 3 H 1S 0.17001 -0.20843 0.21512 0.12689 0.38644 7 4 C 1S 0.53776 -0.21965 -0.33178 -0.31338 -0.09790 8 1PX -0.02824 -0.22053 0.15782 -0.27059 0.28366 9 1PY -0.12833 0.12370 -0.25565 -0.17015 0.27854 10 1PZ 0.01242 0.00358 -0.00449 0.01219 0.05418 11 5 H 1S 0.19724 -0.11655 -0.22368 -0.33706 0.21077 12 6 C 1S 0.40255 0.39134 -0.32024 0.33782 0.09168 13 1PX 0.09200 -0.14802 -0.20423 -0.07994 -0.27241 14 1PY -0.09162 -0.09512 -0.17889 0.09526 0.27147 15 1PZ 0.05295 0.06750 -0.06304 0.10272 0.14991 16 7 H 1S 0.17792 0.21740 -0.20412 0.26991 0.30048 17 8 C 1S 0.28647 0.50338 0.37446 -0.26032 -0.03256 18 1PX 0.06341 -0.04060 -0.11349 0.19765 -0.20522 19 1PY 0.08993 0.11906 -0.09402 0.17232 0.05870 20 1PZ 0.03627 0.05774 0.04613 -0.02605 -0.02683 21 9 H 1S 0.14450 0.25007 0.23110 -0.18419 -0.05052 22 10 H 1S 0.10646 0.25334 0.23002 -0.23206 0.11641 6 7 8 9 10 O O O O O Eigenvalues -- -0.53175 -0.50720 -0.48049 -0.43925 -0.39218 1 1 C 1S -0.01075 -0.00586 -0.05910 0.01715 -0.01493 2 1PX -0.04250 -0.01336 0.41751 0.29913 0.01634 3 1PY -0.29328 0.48555 -0.00498 0.17144 -0.05433 4 1PZ 0.06393 0.07793 -0.02819 -0.00466 0.62709 5 2 H 1S 0.20038 -0.27952 -0.18304 -0.24716 0.00018 6 3 H 1S -0.00466 -0.06234 0.28592 0.23750 0.03746 7 4 C 1S 0.01117 -0.05032 -0.02743 0.03701 0.03367 8 1PX -0.07156 0.20865 -0.08558 -0.44225 -0.12163 9 1PY 0.27056 -0.42319 0.14139 -0.19602 0.05280 10 1PZ 0.09719 0.14458 -0.09176 -0.03734 0.65922 11 5 H 1S 0.13833 -0.20239 0.03501 -0.32989 0.00555 12 6 C 1S -0.12686 -0.03837 0.08497 0.03600 -0.08166 13 1PX 0.18803 -0.23337 0.08740 0.44988 0.10483 14 1PY 0.20854 0.01317 -0.41320 0.18848 -0.21362 15 1PZ 0.22359 0.27109 -0.18389 -0.01761 0.17184 16 7 H 1S 0.09461 0.19201 -0.26972 -0.02328 -0.10158 17 8 C 1S -0.00765 -0.05931 0.09084 -0.02144 0.00192 18 1PX 0.09765 0.14607 0.46093 -0.25297 -0.04667 19 1PY -0.38369 0.01376 0.15996 -0.28499 0.13967 20 1PZ 0.47660 0.33351 0.14678 -0.01117 -0.07798 21 9 H 1S 0.42129 0.18107 0.10201 0.06445 -0.11302 22 10 H 1S -0.21318 -0.23108 -0.31307 0.16643 0.07011 11 12 13 14 15 O V V V V Eigenvalues -- -0.30153 -0.04817 0.04592 0.14788 0.16386 1 1 C 1S 0.00150 -0.04315 0.00941 0.02266 0.03807 2 1PX 0.01555 0.05665 0.02241 0.06802 -0.08985 3 1PY -0.08989 -0.00364 -0.00124 0.01444 0.12692 4 1PZ -0.29785 -0.31964 -0.63337 -0.01182 0.00013 5 2 H 1S 0.01065 -0.00910 0.00054 0.06062 0.00258 6 3 H 1S 0.01439 0.02581 -0.00356 -0.14593 0.11228 7 4 C 1S 0.06324 -0.00396 0.00861 -0.25988 0.15001 8 1PX -0.11418 0.00024 -0.03465 0.48792 -0.31194 9 1PY 0.03387 0.00825 0.00532 -0.04413 0.18236 10 1PZ -0.12481 0.08373 0.70229 0.04324 -0.03527 11 5 H 1S 0.00571 0.01316 -0.00957 -0.05277 -0.13378 12 6 C 1S -0.16517 -0.18846 0.08808 0.08285 -0.41037 13 1PX 0.12861 0.10238 -0.07067 0.65968 -0.13860 14 1PY -0.30990 -0.20352 0.10222 0.23616 0.51091 15 1PZ 0.45872 0.55483 -0.23713 0.01444 0.05959 16 7 H 1S -0.05120 0.17890 -0.11612 0.00726 -0.06851 17 8 C 1S -0.17032 0.19774 -0.03165 0.12219 0.24265 18 1PX -0.36825 0.32333 -0.04336 0.18096 0.28583 19 1PY 0.47104 -0.31040 0.03402 0.31170 0.43115 20 1PZ 0.34172 -0.43373 0.05567 0.00678 -0.06582 21 9 H 1S -0.04545 -0.17127 0.05762 0.01531 0.04043 22 10 H 1S 0.10305 0.00404 -0.01640 0.11898 0.01533 16 17 18 19 20 V V V V V Eigenvalues -- 0.20285 0.21280 0.21827 0.21965 0.23330 1 1 C 1S 0.16710 0.04421 -0.00376 0.10749 -0.53886 2 1PX -0.09065 -0.01199 0.31806 -0.33615 -0.23543 3 1PY 0.46914 0.32731 -0.14347 0.10139 -0.01210 4 1PZ -0.00212 -0.01439 0.02961 -0.01392 -0.00616 5 2 H 1S 0.22059 0.24332 0.09438 -0.20867 0.25164 6 3 H 1S 0.00335 0.01168 -0.31085 0.24180 0.57304 7 4 C 1S -0.23632 -0.03139 0.27873 -0.38748 0.19766 8 1PX -0.00121 0.02388 0.13424 -0.13943 0.23630 9 1PY 0.43632 0.38677 -0.00904 -0.05565 -0.08803 10 1PZ -0.02982 0.03005 -0.03201 -0.01326 0.00041 11 5 H 1S -0.15872 -0.29552 -0.26903 0.40949 -0.20048 12 6 C 1S 0.30954 -0.21327 0.14477 0.07425 0.09894 13 1PX -0.07566 0.11698 -0.11057 0.08463 -0.01522 14 1PY 0.03986 -0.29695 0.09370 0.01664 0.01131 15 1PZ 0.24558 -0.25833 0.21983 0.10578 0.06014 16 7 H 1S -0.43144 0.48505 -0.30168 -0.10365 -0.10353 17 8 C 1S 0.00611 -0.11022 -0.08239 -0.13628 -0.18339 18 1PX -0.01757 -0.13523 -0.16460 -0.11646 0.08961 19 1PY -0.16862 0.07389 0.08730 0.12358 -0.00112 20 1PZ 0.10937 -0.17204 -0.38118 -0.35360 -0.03707 21 9 H 1S -0.17435 0.24858 0.41466 0.43841 0.13197 22 10 H 1S 0.04541 -0.12325 -0.25018 -0.15131 0.18583 21 22 V V Eigenvalues -- 0.23875 0.24555 1 1 C 1S 0.00167 -0.31623 2 1PX 0.28707 0.26381 3 1PY 0.15517 0.25955 4 1PZ 0.00995 0.00977 5 2 H 1S 0.23914 0.54557 6 3 H 1S -0.23247 0.00545 7 4 C 1S -0.08514 -0.11693 8 1PX -0.19227 -0.15865 9 1PY -0.10616 -0.29023 10 1PZ -0.00933 -0.00094 11 5 H 1S 0.21908 0.32790 12 6 C 1S -0.03759 -0.04660 13 1PX -0.09931 0.03445 14 1PY -0.03907 0.08397 15 1PZ -0.00048 -0.00877 16 7 H 1S 0.00738 0.00658 17 8 C 1S -0.41652 0.23585 18 1PX 0.35042 -0.21027 19 1PY 0.01402 0.05122 20 1PZ -0.00441 -0.00581 21 9 H 1S 0.24785 -0.13159 22 10 H 1S 0.55482 -0.32299 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12854 2 1PX 0.02639 1.10728 3 1PY -0.06861 0.04191 1.06796 4 1PZ -0.01043 0.02354 0.01083 0.99005 5 2 H 1S 0.56205 -0.46794 -0.65067 -0.01948 0.83551 6 3 H 1S 0.56568 0.79887 -0.08994 0.04559 -0.01315 7 4 C 1S 0.30635 -0.21538 0.46217 -0.02059 0.00469 8 1PX 0.18656 0.00568 0.26505 -0.03344 -0.00599 9 1PY -0.45747 0.26694 -0.51736 0.02959 0.01408 10 1PZ 0.00453 -0.04037 0.01525 0.94664 0.00001 11 5 H 1S -0.00640 -0.00054 -0.02536 -0.00001 0.08119 12 6 C 1S -0.01261 0.03398 0.01453 -0.01530 -0.02154 13 1PX -0.00754 0.02492 -0.02521 0.00462 -0.02712 14 1PY 0.00639 0.01330 0.01157 -0.00935 0.00247 15 1PZ 0.02611 -0.04066 -0.02562 0.03910 0.00784 16 7 H 1S 0.03638 -0.02919 0.03173 -0.00698 0.01223 17 8 C 1S -0.01706 -0.00639 0.00905 0.08850 0.03135 18 1PX 0.00280 -0.03601 0.00844 0.15676 0.05529 19 1PY -0.01934 0.03187 -0.04175 -0.14969 -0.03419 20 1PZ -0.02558 0.04249 -0.01070 -0.19859 -0.02148 21 9 H 1S -0.01630 0.01659 0.01372 -0.04282 0.01402 22 10 H 1S 0.01461 -0.01108 -0.01039 -0.01058 0.00316 6 7 8 9 10 6 3 H 1S 0.85546 7 4 C 1S -0.01112 1.13044 8 1PX 0.00404 0.00256 1.01485 9 1PY 0.00981 0.06359 0.03539 1.03661 10 1PZ 0.00242 0.01502 -0.01626 0.00609 0.98718 11 5 H 1S -0.01538 0.57996 0.45054 0.65338 0.01317 12 6 C 1S 0.05333 0.21650 -0.41390 0.04728 -0.08661 13 1PX 0.07686 0.48245 -0.70770 0.08702 -0.00286 14 1PY -0.00974 -0.06453 0.09552 0.07768 -0.06780 15 1PZ -0.01866 0.03148 -0.04158 -0.02043 0.29008 16 7 H 1S -0.01641 -0.01415 0.02377 -0.00463 0.05096 17 8 C 1S 0.00190 -0.01417 0.02059 -0.00118 0.00882 18 1PX -0.00860 -0.02861 0.04239 -0.02103 0.01079 19 1PY 0.01157 0.01647 -0.00342 0.01286 0.00238 20 1PZ 0.01736 0.01078 -0.01742 0.01173 -0.02778 21 9 H 1S 0.01119 -0.00547 0.00417 0.00444 -0.03361 22 10 H 1S -0.00033 0.03896 -0.05365 0.00240 0.01283 11 12 13 14 15 11 5 H 1S 0.86153 12 6 C 1S -0.01841 1.20062 13 1PX -0.04037 -0.05708 0.96011 14 1PY 0.00944 0.10718 -0.03362 1.04761 15 1PZ -0.01468 -0.05691 -0.01901 -0.01103 0.88384 16 7 H 1S -0.00125 0.62885 -0.31170 0.54739 0.38402 17 8 C 1S 0.03038 0.27927 -0.21192 -0.33267 -0.23599 18 1PX 0.02783 0.34128 -0.13275 -0.22059 -0.39701 19 1PY 0.05280 0.27755 -0.26855 -0.69170 0.35770 20 1PZ 0.00400 -0.20019 0.10024 -0.15009 0.61949 21 9 H 1S 0.00430 -0.03500 0.02948 -0.02233 0.13318 22 10 H 1S -0.00966 -0.01366 -0.01177 0.00163 0.01100 16 17 18 19 20 16 7 H 1S 0.83155 17 8 C 1S -0.04732 1.17159 18 1PX -0.08050 0.02195 1.08968 19 1PY 0.03351 -0.10696 -0.07211 1.11969 20 1PZ 0.10944 -0.00763 0.07724 -0.00362 0.98216 21 9 H 1S 0.05485 0.60971 0.13412 -0.42413 0.61042 22 10 H 1S 0.00609 0.53336 -0.76318 0.04879 -0.32942 21 22 21 9 H 1S 0.82595 22 10 H 1S 0.00657 0.87181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12854 2 1PX 0.00000 1.10728 3 1PY 0.00000 0.00000 1.06796 4 1PZ 0.00000 0.00000 0.00000 0.99005 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83551 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 0.85546 7 4 C 1S 0.00000 1.13044 8 1PX 0.00000 0.00000 1.01485 9 1PY 0.00000 0.00000 0.00000 1.03661 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98718 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 0.86153 12 6 C 1S 0.00000 1.20062 13 1PX 0.00000 0.00000 0.96011 14 1PY 0.00000 0.00000 0.00000 1.04761 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.88384 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 0.83155 17 8 C 1S 0.00000 1.17159 18 1PX 0.00000 0.00000 1.08968 19 1PY 0.00000 0.00000 0.00000 1.11969 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98216 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 0.82595 22 10 H 1S 0.00000 0.87181 Gross orbital populations: 1 1 1 C 1S 1.12854 2 1PX 1.10728 3 1PY 1.06796 4 1PZ 0.99005 5 2 H 1S 0.83551 6 3 H 1S 0.85546 7 4 C 1S 1.13044 8 1PX 1.01485 9 1PY 1.03661 10 1PZ 0.98718 11 5 H 1S 0.86153 12 6 C 1S 1.20062 13 1PX 0.96011 14 1PY 1.04761 15 1PZ 0.88384 16 7 H 1S 0.83155 17 8 C 1S 1.17159 18 1PX 1.08968 19 1PY 1.11969 20 1PZ 0.98216 21 9 H 1S 0.82595 22 10 H 1S 0.87181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293824 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835507 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169065 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.092180 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 0.831549 0.000000 0.000000 0.000000 8 C 0.000000 4.363115 0.000000 0.000000 9 H 0.000000 0.000000 0.825952 0.000000 10 H 0.000000 0.000000 0.000000 0.871812 Mulliken charges: 1 1 C -0.293824 2 H 0.164493 3 H 0.144537 4 C -0.169065 5 H 0.138467 6 C -0.092180 7 H 0.168451 8 C -0.363115 9 H 0.174048 10 H 0.128188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015206 4 C -0.030598 6 C 0.076272 8 C -0.060879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1072 Y= 0.3642 Z= 1.5336 Tot= 1.5799 N-N= 7.042030827303D+01 E-N=-1.142683401576D+02 KE=-1.288124888447D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.014990 -1.000464 2 O -0.907062 -0.898053 3 O -0.789513 -0.784818 4 O -0.674570 -0.670828 5 O -0.595179 -0.564599 6 O -0.531751 -0.504489 7 O -0.507200 -0.468857 8 O -0.480490 -0.458311 9 O -0.439249 -0.415880 10 O -0.392180 -0.368822 11 O -0.301529 -0.305503 12 V -0.048169 -0.310477 13 V 0.045920 -0.227721 14 V 0.147880 -0.159344 15 V 0.163862 -0.170117 16 V 0.202846 -0.170016 17 V 0.212798 -0.182990 18 V 0.218274 -0.193631 19 V 0.219654 -0.201672 20 V 0.233304 -0.211708 21 V 0.238747 -0.197437 22 V 0.245546 -0.192684 Total kinetic energy from orbitals=-1.288124888447D+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 0.011014987 0.029618675 0.003439757 2 1 -0.004400553 -0.010091453 0.002228879 3 1 -0.004470069 -0.006608112 -0.001706124 4 6 0.038778726 -0.020829103 0.003085818 5 1 0.003258248 0.009125610 0.000594394 6 6 -0.065697585 -0.127426225 -0.038966922 7 1 0.027103499 0.032456889 0.027577734 8 6 0.021738273 0.134698062 -0.019863844 9 1 -0.030434227 -0.031776335 0.014564957 10 1 0.003108703 -0.009168009 0.009045351 ------------------------------------------------------------------- Cartesian Forces: Max 0.134698062 RMS 0.040496719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090316021 RMS 0.024187818 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01463 0.02681 0.02681 Eigenvalues --- 0.03513 0.05087 0.11701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23482 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-8.84065860D-02 EMin= 2.36824090D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07909980 RMS(Int)= 0.01644774 Iteration 2 RMS(Cart)= 0.01442281 RMS(Int)= 0.00545876 Iteration 3 RMS(Cart)= 0.00040777 RMS(Int)= 0.00544353 Iteration 4 RMS(Cart)= 0.00000610 RMS(Int)= 0.00544353 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00544353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00656 0.00000 0.00985 0.00985 2.03186 R2 2.02201 0.00447 0.00000 0.00672 0.00672 2.02873 R3 2.56096 -0.01227 0.00000 -0.01354 -0.01354 2.54742 R4 2.02201 0.00629 0.00000 0.00945 0.00945 2.03146 R5 2.91018 -0.04418 0.00000 -0.08189 -0.08189 2.82829 R6 2.02201 0.00284 0.00000 0.00427 0.00427 2.02628 R7 2.91018 -0.09032 0.00000 -0.16740 -0.16740 2.74278 R8 2.02201 -0.00141 0.00000 -0.00212 -0.00212 2.01989 R9 2.02201 0.00611 0.00000 0.00918 0.00918 2.03119 A1 2.09241 -0.01041 0.00000 -0.02903 -0.02903 2.06338 A2 2.09836 0.00747 0.00000 0.02082 0.02082 2.11917 A3 2.09241 0.00295 0.00000 0.00822 0.00821 2.10063 A4 2.09836 -0.00045 0.00000 0.00304 0.00302 2.10138 A5 2.09241 0.01580 0.00000 0.03547 0.03545 2.12787 A6 2.09241 -0.01535 0.00000 -0.03851 -0.03853 2.05388 A7 1.91063 0.00579 0.00000 0.06053 0.05126 1.96189 A8 1.91063 0.02594 0.00000 0.07568 0.06876 1.97939 A9 1.91063 0.01192 0.00000 0.08119 0.07285 1.98348 A10 1.91063 0.04493 0.00000 0.15141 0.13926 2.04989 A11 1.91063 0.01812 0.00000 0.07668 0.06408 1.97471 A12 1.91063 0.00441 0.00000 0.06464 0.04703 1.95766 D1 3.14159 0.00280 0.00000 0.01745 0.01751 -3.12408 D2 0.00000 0.00109 0.00000 0.00596 0.00589 0.00589 D3 0.00000 0.00235 0.00000 0.01473 0.01480 0.01480 D4 3.14159 0.00064 0.00000 0.00324 0.00318 -3.13841 D5 2.12023 0.02078 0.00000 0.11939 0.12073 2.24096 D6 0.02583 -0.01325 0.00000 -0.06345 -0.06492 -0.03909 D7 -1.02137 0.01908 0.00000 0.10794 0.10941 -0.91195 D8 -3.11576 -0.01495 0.00000 -0.07490 -0.07624 3.09118 D9 1.39686 -0.02236 0.00000 -0.14246 -0.14580 1.25107 D10 -2.79193 0.02166 0.00000 0.07638 0.08437 -2.70756 D11 -0.69753 -0.05264 0.00000 -0.31266 -0.32064 -1.01817 D12 1.39686 -0.00862 0.00000 -0.09381 -0.09048 1.30639 Item Value Threshold Converged? Maximum Force 0.090316 0.000450 NO RMS Force 0.024188 0.000300 NO Maximum Displacement 0.243196 0.001800 NO RMS Displacement 0.088150 0.001200 NO Predicted change in Energy=-5.182074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.903271 -1.103345 -0.018774 2 1 0 -3.423447 -2.064643 -0.060751 3 1 0 -4.975793 -1.072381 0.016715 4 6 0 -3.187968 0.039203 -0.007342 5 1 0 -3.684124 0.991066 0.051102 6 6 0 -1.692218 0.036907 -0.059644 7 1 0 -1.309192 0.676401 -0.830408 8 6 0 -1.117601 -1.295877 -0.070065 9 1 0 -1.227582 -1.872898 -0.963066 10 1 0 -0.112971 -1.325767 0.310917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075215 0.000000 3 H 1.073555 1.844007 0.000000 4 C 1.348037 2.117657 2.105354 0.000000 5 H 2.107004 3.068847 2.434627 1.075002 0.000000 6 C 2.488091 2.722805 3.466729 1.496665 2.211418 7 H 3.248921 3.546233 4.149677 2.147849 2.552719 8 C 2.792786 2.430641 3.865634 2.464304 3.439742 9 H 2.939933 2.381756 3.955993 2.900457 3.907099 10 H 3.811107 3.412232 4.878298 3.379354 4.264780 6 7 8 9 10 6 C 0.000000 7 H 1.072259 0.000000 8 C 1.451415 2.122430 0.000000 9 H 2.163195 2.554052 1.068878 0.000000 10 H 2.118541 2.596583 1.074858 1.778972 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 1.391938 -0.591761 0.003851 2 1 0 0.838281 -1.513311 0.021040 3 1 0 2.464157 -0.643323 0.018346 4 6 0 0.767794 0.602351 -0.037937 5 1 0 1.337759 1.513221 -0.070839 6 6 0 -0.724524 0.715026 -0.055244 7 1 0 -1.092777 1.382865 0.698493 8 6 0 -1.399649 -0.569662 -0.074924 9 1 0 -1.375994 -1.152489 0.820762 10 1 0 -2.384780 -0.522684 -0.502279 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6296873 6.3855482 4.8243288 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 70.7440908755 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.006257 -0.000793 -0.011890 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157526088740 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0121 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 0.006068200 0.017506242 0.002771071 2 1 -0.004282566 -0.005290647 0.000800884 3 1 -0.003202037 -0.005315433 -0.000578235 4 6 0.018001370 -0.012348809 -0.001946559 5 1 0.000616317 0.007758531 0.000291317 6 6 -0.039350279 -0.095552052 -0.034464614 7 1 0.022604970 0.030150862 0.029815993 8 6 0.020884030 0.094958921 -0.019311095 9 1 -0.026456230 -0.026672533 0.021164804 10 1 0.005116223 -0.005195081 0.001456434 ------------------------------------------------------------------- Cartesian Forces: Max 0.095552052 RMS 0.029941123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058138819 RMS 0.017266378 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= -5.43D-02 DEPred=-5.18D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 5.0454D-01 1.5127D+00 Trust test= 1.05D+00 RLast= 5.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00239 0.01492 0.02436 0.02681 Eigenvalues --- 0.02681 0.03724 0.12398 0.14687 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.20713 0.22622 Eigenvalues --- 0.24786 0.30660 0.37146 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37488 0.54010 RFO step: Lambda=-2.37235217D-02 EMin= 1.96899657D-03 Quartic linear search produced a step of 1.67900. Iteration 1 RMS(Cart)= 0.15609571 RMS(Int)= 0.16427756 Iteration 2 RMS(Cart)= 0.08345580 RMS(Int)= 0.09173269 Iteration 3 RMS(Cart)= 0.05644673 RMS(Int)= 0.03853073 Iteration 4 RMS(Cart)= 0.02665696 RMS(Int)= 0.02557667 Iteration 5 RMS(Cart)= 0.00152221 RMS(Int)= 0.02552178 Iteration 6 RMS(Cart)= 0.00005886 RMS(Int)= 0.02552169 Iteration 7 RMS(Cart)= 0.00000357 RMS(Int)= 0.02552169 Iteration 8 RMS(Cart)= 0.00000022 RMS(Int)= 0.02552169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03186 0.00279 0.01655 -0.00743 0.00912 2.04098 R2 2.02873 0.00303 0.01128 0.00166 0.01294 2.04166 R3 2.54742 -0.00512 -0.02273 0.00935 -0.01337 2.53405 R4 2.03146 0.00660 0.01587 0.01632 0.03219 2.06365 R5 2.82829 -0.01714 -0.13749 0.08151 -0.05599 2.77230 R6 2.02628 0.00462 0.00717 0.01718 0.02434 2.05062 R7 2.74278 -0.05814 -0.28107 -0.01016 -0.29123 2.45155 R8 2.01989 -0.00056 -0.00356 0.00183 -0.00173 2.01816 R9 2.03119 0.00544 0.01542 0.01006 0.02548 2.05667 A1 2.06338 -0.00787 -0.04875 -0.01198 -0.06073 2.00265 A2 2.11917 0.00474 0.03495 -0.00303 0.03192 2.15109 A3 2.10063 0.00313 0.01379 0.01502 0.02881 2.12944 A4 2.10138 -0.00200 0.00507 -0.02056 -0.01552 2.08585 A5 2.12787 0.01235 0.05953 0.02108 0.08057 2.20844 A6 2.05388 -0.01036 -0.06469 -0.00040 -0.06513 1.98875 A7 1.96189 -0.00074 0.08606 -0.03271 0.00412 1.96601 A8 1.97939 0.01822 0.11544 0.03514 0.10783 2.08722 A9 1.98348 0.00974 0.12231 0.05871 0.14039 2.12387 A10 2.04989 0.03036 0.23382 0.04980 0.21604 2.26593 A11 1.97471 0.00841 0.10759 -0.00080 0.03783 2.01255 A12 1.95766 -0.00260 0.07896 -0.01288 -0.00635 1.95131 D1 -3.12408 0.00133 0.02940 -0.04553 -0.01600 -3.14008 D2 0.00589 0.00008 0.00989 -0.03329 -0.02353 -0.01764 D3 0.01480 0.00109 0.02485 -0.04002 -0.01503 -0.00024 D4 -3.13841 -0.00016 0.00534 -0.02777 -0.02257 3.12220 D5 2.24096 0.01736 0.20271 -0.02233 0.17726 2.41821 D6 -0.03909 -0.01249 -0.10901 -0.10777 -0.21394 -0.25304 D7 -0.91195 0.01620 0.18370 -0.01053 0.17033 -0.74162 D8 3.09118 -0.01366 -0.12801 -0.09598 -0.22086 2.87032 D9 1.25107 -0.02421 -0.24479 -0.40127 -0.64393 0.60714 D10 -2.70756 0.01371 0.14165 -0.36874 -0.20495 -2.91251 D11 -1.01817 -0.04928 -0.53836 -0.44194 -1.00242 -2.02060 D12 1.30639 -0.01137 -0.15191 -0.40940 -0.56345 0.74294 Item Value Threshold Converged? Maximum Force 0.058139 0.000450 NO RMS Force 0.017266 0.000300 NO Maximum Displacement 0.966817 0.001800 NO RMS Displacement 0.281996 0.001200 NO Predicted change in Energy=-9.782212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.958847 -1.106565 -0.107632 2 1 0 -3.605947 -2.106264 -0.313906 3 1 0 -5.028063 -1.022312 0.022538 4 6 0 -3.145721 -0.044251 -0.015482 5 1 0 -3.568495 0.939926 0.197115 6 6 0 -1.684973 -0.048171 -0.151136 7 1 0 -1.316532 0.795046 -0.726261 8 6 0 -1.039983 -1.172647 -0.100779 9 1 0 -1.324209 -2.140526 -0.451448 10 1 0 0.038601 -1.085569 0.015675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080039 0.000000 3 H 1.080401 1.819494 0.000000 4 C 1.340962 2.133721 2.121617 0.000000 5 H 2.105558 3.088984 2.451773 1.092035 0.000000 6 C 2.508504 2.819997 3.486454 1.467038 2.155289 7 H 3.313707 3.718744 4.199875 2.134375 2.438228 8 C 2.919620 2.738839 3.992817 2.390541 3.308336 9 H 2.851070 2.286136 3.897897 2.811110 3.866089 10 H 3.999404 3.799101 5.067063 3.350406 4.140857 6 7 8 9 10 6 C 0.000000 7 H 1.085142 0.000000 8 C 1.297303 2.083152 0.000000 9 H 2.144362 2.948417 1.067962 0.000000 10 H 2.018595 2.433838 1.088341 1.785606 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 1.494145 -0.493762 0.029968 2 1 0 1.124499 -1.495045 0.195129 3 1 0 2.568075 -0.417288 -0.060000 4 6 0 0.695108 0.579334 -0.060484 5 1 0 1.134656 1.564536 -0.229942 6 6 0 -0.769506 0.587178 0.023456 7 1 0 -1.149978 1.417772 0.609023 8 6 0 -1.423136 -0.528496 -0.081594 9 1 0 -1.160909 -1.508827 0.251167 10 1 0 -2.496010 -0.426681 -0.233449 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5892793 6.0955264 4.7669445 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 71.1554573761 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.011486 -0.004507 -0.027428 Ang= -3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.803508339727E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0061 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 0.005480224 0.006758947 0.000824423 2 1 -0.001572642 -0.000226352 0.000075129 3 1 0.000219096 -0.001682589 -0.000453317 4 6 -0.016547321 0.000921745 0.001256843 5 1 -0.000535017 0.002090868 0.000525658 6 6 -0.058400195 0.027317166 -0.031449507 7 1 0.012175314 0.017761431 0.023327100 8 6 0.063333474 -0.035408858 -0.013710543 9 1 -0.011279014 -0.009533543 0.023001763 10 1 0.007126081 -0.007998814 -0.003397549 ------------------------------------------------------------------- Cartesian Forces: Max 0.063333474 RMS 0.020690832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075540406 RMS 0.015510744 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 2 3 DE= -7.72D-02 DEPred=-9.78D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.46D+00 DXNew= 8.4853D-01 4.3703D+00 Trust test= 7.89D-01 RLast= 1.46D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00411 0.00724 0.01410 0.01540 Eigenvalues --- 0.02681 0.02716 0.13407 0.15452 0.15997 Eigenvalues --- 0.16000 0.16059 0.16186 0.20855 0.22189 Eigenvalues --- 0.30096 0.34545 0.37187 0.37230 0.37230 Eigenvalues --- 0.37230 0.37288 0.40842 0.54034 RFO step: Lambda=-4.99415729D-02 EMin= 2.38058962D-03 Quartic linear search produced a step of 0.22100. Iteration 1 RMS(Cart)= 0.09363344 RMS(Int)= 0.07998131 Iteration 2 RMS(Cart)= 0.04927088 RMS(Int)= 0.02707077 Iteration 3 RMS(Cart)= 0.02241006 RMS(Int)= 0.01100868 Iteration 4 RMS(Cart)= 0.00083940 RMS(Int)= 0.01096736 Iteration 5 RMS(Cart)= 0.00000659 RMS(Int)= 0.01096735 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01096735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04098 -0.00032 0.00201 -0.00431 -0.00230 2.03868 R2 2.04166 -0.00040 0.00286 -0.00575 -0.00289 2.03877 R3 2.53405 -0.00638 -0.00296 -0.00370 -0.00666 2.52739 R4 2.06365 0.00219 0.00711 -0.00752 -0.00041 2.06324 R5 2.77230 0.01313 -0.01237 0.05569 0.04332 2.81562 R6 2.05062 0.00557 0.00538 0.00241 0.00779 2.05841 R7 2.45155 0.07554 -0.06436 0.30150 0.23713 2.68868 R8 2.01816 0.00409 -0.00038 0.00906 0.00868 2.02683 R9 2.05667 0.00606 0.00563 0.00281 0.00844 2.06511 A1 2.00265 -0.00222 -0.01342 0.01050 -0.00292 1.99973 A2 2.15109 0.00096 0.00705 -0.00635 0.00070 2.15179 A3 2.12944 0.00126 0.00637 -0.00415 0.00222 2.13166 A4 2.08585 0.00060 -0.00343 0.00823 0.00480 2.09065 A5 2.20844 -0.00051 0.01781 -0.02965 -0.01185 2.19659 A6 1.98875 -0.00008 -0.01439 0.02140 0.00701 1.99576 A7 1.96601 -0.00521 0.00091 0.04253 0.02009 1.98610 A8 2.08722 0.01313 0.02383 0.04373 0.04467 2.13189 A9 2.12387 0.00032 0.03103 0.02108 0.02948 2.15334 A10 2.26593 -0.00224 0.04774 -0.03270 -0.01297 2.25295 A11 2.01255 0.01286 0.00836 0.08793 0.06828 2.08083 A12 1.95131 -0.00502 -0.00140 0.02746 -0.00195 1.94936 D1 -3.14008 -0.00003 -0.00354 0.00555 0.00202 -3.13805 D2 -0.01764 -0.00006 -0.00520 0.00433 -0.00087 -0.01851 D3 -0.00024 0.00014 -0.00332 0.00691 0.00359 0.00336 D4 3.12220 0.00011 -0.00499 0.00569 0.00070 3.12290 D5 2.41821 0.00831 0.03917 0.12076 0.15874 2.57695 D6 -0.25304 -0.00838 -0.04728 -0.10584 -0.15194 -0.40497 D7 -0.74162 0.00830 0.03764 0.11951 0.15597 -0.58565 D8 2.87032 -0.00839 -0.04881 -0.10709 -0.15470 2.71561 D9 0.60714 -0.01302 -0.14231 -0.19108 -0.33063 0.27651 D10 -2.91251 0.00557 -0.04530 0.10125 0.05848 -2.85403 D11 -2.02060 -0.03021 -0.22154 -0.44532 -0.66939 -2.68998 D12 0.74294 -0.01162 -0.12452 -0.15300 -0.28028 0.46266 Item Value Threshold Converged? Maximum Force 0.075540 0.000450 NO RMS Force 0.015511 0.000300 NO Maximum Displacement 0.549346 0.001800 NO RMS Displacement 0.149366 0.001200 NO Predicted change in Energy=-4.518568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003869 -1.088972 -0.144087 2 1 0 -3.662245 -2.068695 -0.439542 3 1 0 -5.061795 -1.024538 0.057409 4 6 0 -3.192704 -0.031479 -0.032446 5 1 0 -3.599506 0.934094 0.274557 6 6 0 -1.721411 -0.031465 -0.267571 7 1 0 -1.340341 0.907137 -0.667956 8 6 0 -0.939138 -1.215899 -0.170134 9 1 0 -1.259952 -2.239305 -0.160747 10 1 0 0.146794 -1.132212 -0.080798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078822 0.000000 3 H 1.078869 1.815479 0.000000 4 C 1.337439 2.129893 2.118428 0.000000 5 H 2.105130 3.087169 2.453912 1.091820 0.000000 6 C 2.518568 2.818992 3.499996 1.489962 2.180240 7 H 3.369462 3.781400 4.255202 2.171664 2.448037 8 C 3.067469 2.866209 4.133363 2.549581 3.449315 9 H 2.975336 2.424427 3.997156 2.937088 3.966542 10 H 4.151371 3.938842 5.211535 3.516561 4.293094 6 7 8 9 10 6 C 0.000000 7 H 1.089265 0.000000 8 C 1.422788 2.217222 0.000000 9 H 2.258076 3.188075 1.072553 0.000000 10 H 2.176400 2.591384 1.092810 1.791921 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 1.516728 -0.530208 0.050873 2 1 0 1.118768 -1.495838 0.321137 3 1 0 2.584416 -0.511982 -0.102970 4 6 0 0.759475 0.563676 -0.085990 5 1 0 1.222364 1.512323 -0.365048 6 6 0 -0.719373 0.628220 0.083802 7 1 0 -1.075568 1.579842 0.476280 8 6 0 -1.548717 -0.518883 -0.059958 9 1 0 -1.273908 -1.555619 -0.065352 10 1 0 -2.624747 -0.385559 -0.196409 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5620001 5.6447436 4.4397016 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 70.0173045095 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.005985 -0.001439 0.017453 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.632406038891E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0049 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 0.005496673 0.004121483 0.000277134 2 1 -0.000892457 -0.000836274 -0.000344614 3 1 -0.000837044 -0.001529591 -0.000376991 4 6 0.014847497 -0.004795139 -0.003787113 5 1 0.001734370 0.001756671 -0.000376041 6 6 0.020094214 -0.084603286 -0.002607664 7 1 0.006459786 -0.002964884 0.012574356 8 6 -0.031737582 0.082051452 -0.005303760 9 1 -0.008315848 0.006238508 0.007796829 10 1 -0.006849609 0.000561059 -0.007852137 ------------------------------------------------------------------- Cartesian Forces: Max 0.084603286 RMS 0.023193832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100121174 RMS 0.018308498 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.71D-02 DEPred=-4.52D-02 R= 3.79D-01 Trust test= 3.79D-01 RLast= 8.96D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00243 0.00409 0.01508 0.01996 Eigenvalues --- 0.02682 0.02733 0.13734 0.15734 0.15982 Eigenvalues --- 0.16000 0.16035 0.16161 0.20883 0.21944 Eigenvalues --- 0.30299 0.36213 0.37196 0.37225 0.37230 Eigenvalues --- 0.37230 0.37332 0.53697 0.63613 RFO step: Lambda=-1.86445934D-02 EMin= 2.36173208D-03 Quartic linear search produced a step of -0.24791. Iteration 1 RMS(Cart)= 0.08624842 RMS(Int)= 0.02008038 Iteration 2 RMS(Cart)= 0.01744378 RMS(Int)= 0.00138207 Iteration 3 RMS(Cart)= 0.00043391 RMS(Int)= 0.00133911 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00133911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03868 0.00057 0.00057 0.00019 0.00076 2.03944 R2 2.03877 0.00066 0.00072 0.00069 0.00140 2.04017 R3 2.52739 -0.00364 0.00165 -0.00749 -0.00584 2.52155 R4 2.06324 0.00080 0.00010 0.00367 0.00377 2.06701 R5 2.81562 -0.02082 -0.01074 -0.02151 -0.03225 2.78337 R6 2.05841 -0.00492 -0.00193 -0.00248 -0.00441 2.05400 R7 2.68868 -0.10012 -0.05879 -0.11436 -0.17315 2.51553 R8 2.02683 -0.00340 -0.00215 -0.00187 -0.00402 2.02281 R9 2.06511 -0.00741 -0.00209 -0.00640 -0.00850 2.05661 A1 1.99973 -0.00187 0.00072 -0.00726 -0.00654 1.99319 A2 2.15179 0.00037 -0.00017 0.00033 0.00015 2.15194 A3 2.13166 0.00150 -0.00055 0.00693 0.00637 2.13803 A4 2.09065 0.00369 -0.00119 0.01100 0.00977 2.10042 A5 2.19659 -0.00261 0.00294 -0.00972 -0.00682 2.18977 A6 1.99576 -0.00108 -0.00174 -0.00099 -0.00277 1.99299 A7 1.98610 0.00526 -0.00498 0.01651 0.01284 1.99895 A8 2.13189 0.00100 -0.01107 0.02359 0.01381 2.14570 A9 2.15334 -0.00569 -0.00731 -0.00916 -0.01520 2.13814 A10 2.25295 -0.01143 0.00322 -0.05749 -0.05016 2.20280 A11 2.08083 0.00435 -0.01693 0.03663 0.02381 2.10464 A12 1.94936 0.00708 0.00048 0.02062 0.02522 1.97458 D1 -3.13805 -0.00043 -0.00050 -0.01775 -0.01828 3.12685 D2 -0.01851 -0.00006 0.00022 -0.00092 -0.00067 -0.01918 D3 0.00336 -0.00006 -0.00089 -0.00934 -0.01026 -0.00690 D4 3.12290 0.00032 -0.00017 0.00750 0.00735 3.13025 D5 2.57695 0.00145 -0.03935 0.07054 0.03187 2.60882 D6 -0.40497 -0.00189 0.03767 -0.13525 -0.09822 -0.50319 D7 -0.58565 0.00186 -0.03867 0.08671 0.04868 -0.53697 D8 2.71561 -0.00147 0.03835 -0.11907 -0.08141 2.63420 D9 0.27651 -0.00442 0.08197 -0.18983 -0.10841 0.16810 D10 -2.85403 -0.00412 -0.01450 -0.15993 -0.17514 -3.02917 D11 -2.68998 -0.00916 0.16595 -0.41826 -0.25160 -2.94158 D12 0.46266 -0.00886 0.06948 -0.38836 -0.31833 0.14433 Item Value Threshold Converged? Maximum Force 0.100121 0.000450 NO RMS Force 0.018308 0.000300 NO Maximum Displacement 0.338184 0.001800 NO RMS Displacement 0.099350 0.001200 NO Predicted change in Energy=-1.665993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.989915 -1.100043 -0.170184 2 1 0 -3.662384 -2.070900 -0.509130 3 1 0 -5.047061 -1.038069 0.039966 4 6 0 -3.168458 -0.058132 -0.028358 5 1 0 -3.555111 0.908902 0.305976 6 6 0 -1.717764 -0.072826 -0.282704 7 1 0 -1.309589 0.875431 -0.622727 8 6 0 -0.969437 -1.164842 -0.143055 9 1 0 -1.327686 -2.160565 0.018212 10 1 0 0.113238 -1.110289 -0.239311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079224 0.000000 3 H 1.079612 1.812616 0.000000 4 C 1.334347 2.127520 2.119928 0.000000 5 H 2.109891 3.091136 2.467260 1.093816 0.000000 6 C 2.496097 2.797341 3.481383 1.472895 2.164757 7 H 3.360273 3.772190 4.250805 2.163379 2.430221 8 C 3.021294 2.864772 4.083698 2.464479 3.344810 9 H 2.871875 2.395193 3.885129 2.794788 3.803401 10 H 4.103747 3.905240 5.168355 3.452689 4.222706 6 7 8 9 10 6 C 0.000000 7 H 1.086929 0.000000 8 C 1.331163 2.123324 0.000000 9 H 2.145080 3.102968 1.070427 0.000000 10 H 2.104942 2.472757 1.088313 1.801571 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 1.518768 -0.492266 0.064851 2 1 0 1.163226 -1.461848 0.378259 3 1 0 2.584130 -0.444682 -0.103386 4 6 0 0.719767 0.564367 -0.095171 5 1 0 1.134141 1.529121 -0.401731 6 6 0 -0.739780 0.569826 0.102598 7 1 0 -1.146074 1.520246 0.438813 8 6 0 -1.499007 -0.508232 -0.080053 9 1 0 -1.150291 -1.507512 -0.240209 10 1 0 -2.583628 -0.437498 -0.025094 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9120482 5.7999284 4.6177876 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 70.7288725669 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.003127 0.000302 -0.012619 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.481527027178E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350056 0.001182516 -0.000376391 2 1 -0.000793211 -0.001012014 -0.000087224 3 1 -0.000497945 -0.001131773 -0.000314971 4 6 -0.000205768 0.002000940 -0.000968389 5 1 0.000421252 0.000744181 0.000209892 6 6 -0.011856340 -0.003553855 -0.001231518 7 1 0.002772557 0.002945710 0.003835203 8 6 0.013301578 0.003474741 -0.005930002 9 1 -0.002818257 -0.001906095 0.006082767 10 1 -0.001673923 -0.002744352 -0.001219366 ------------------------------------------------------------------- Cartesian Forces: Max 0.013301578 RMS 0.004011526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005804887 RMS 0.002359806 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.51D-02 DEPred=-1.67D-02 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 1.4270D+00 1.5383D+00 Trust test= 9.06D-01 RLast= 5.13D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00256 0.00475 0.01524 0.02231 Eigenvalues --- 0.02682 0.02735 0.13741 0.15340 0.15999 Eigenvalues --- 0.16006 0.16027 0.16233 0.20714 0.21805 Eigenvalues --- 0.30359 0.36109 0.37111 0.37205 0.37229 Eigenvalues --- 0.37230 0.37334 0.53615 0.58227 RFO step: Lambda=-3.55213855D-03 EMin= 2.37001644D-03 Quartic linear search produced a step of 0.07751. Iteration 1 RMS(Cart)= 0.09118407 RMS(Int)= 0.03389391 Iteration 2 RMS(Cart)= 0.03541608 RMS(Int)= 0.00195746 Iteration 3 RMS(Cart)= 0.00191404 RMS(Int)= 0.00069024 Iteration 4 RMS(Cart)= 0.00000600 RMS(Int)= 0.00069022 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03944 0.00070 0.00006 0.00270 0.00276 2.04220 R2 2.04017 0.00036 0.00011 0.00037 0.00048 2.04065 R3 2.52155 0.00080 -0.00045 0.00085 0.00040 2.52195 R4 2.06701 0.00057 0.00029 -0.00172 -0.00143 2.06559 R5 2.78337 -0.00052 -0.00250 -0.01089 -0.01339 2.76998 R6 2.05400 0.00241 -0.00034 0.00378 0.00344 2.05743 R7 2.51553 0.00580 -0.01342 0.03454 0.02112 2.53665 R8 2.02281 0.00363 -0.00031 0.01006 0.00974 2.03256 R9 2.05661 -0.00169 -0.00066 -0.00661 -0.00727 2.04934 A1 1.99319 -0.00157 -0.00051 -0.00650 -0.00701 1.98618 A2 2.15194 0.00064 0.00001 0.00368 0.00369 2.15564 A3 2.13803 0.00092 0.00049 0.00282 0.00331 2.14134 A4 2.10042 0.00124 0.00076 0.00991 0.01064 2.11106 A5 2.18977 -0.00110 -0.00053 -0.00986 -0.01042 2.17936 A6 1.99299 -0.00014 -0.00021 -0.00001 -0.00025 1.99274 A7 1.99895 -0.00108 0.00100 0.00584 0.00532 2.00426 A8 2.14570 0.00428 0.00107 0.01479 0.01439 2.16009 A9 2.13814 -0.00316 -0.00118 -0.02337 -0.02596 2.11218 A10 2.20280 -0.00414 -0.00389 -0.03187 -0.03740 2.16540 A11 2.10464 0.00458 0.00185 0.03144 0.03165 2.13629 A12 1.97458 -0.00031 0.00195 0.00537 0.00569 1.98027 D1 3.12685 -0.00007 -0.00142 0.00121 -0.00023 3.12662 D2 -0.01918 0.00017 -0.00005 0.01337 0.01334 -0.00585 D3 -0.00690 -0.00005 -0.00080 0.00063 -0.00019 -0.00709 D4 3.13025 0.00019 0.00057 0.01278 0.01338 -3.13956 D5 2.60882 0.00032 0.00247 -0.09835 -0.09621 2.51261 D6 -0.50319 -0.00106 -0.00761 0.00428 -0.00294 -0.50613 D7 -0.53697 0.00055 0.00377 -0.08682 -0.08343 -0.62040 D8 2.63420 -0.00083 -0.00631 0.01581 0.00984 2.64404 D9 0.16810 -0.00384 -0.00840 -0.35725 -0.36520 -0.19710 D10 -3.02917 -0.00083 -0.01358 -0.23963 -0.25282 3.00119 D11 -2.94158 -0.00538 -0.01950 -0.24709 -0.26698 3.07463 D12 0.14433 -0.00237 -0.02468 -0.12947 -0.15460 -0.01027 Item Value Threshold Converged? Maximum Force 0.005805 0.000450 NO RMS Force 0.002360 0.000300 NO Maximum Displacement 0.481727 0.001800 NO RMS Displacement 0.122252 0.001200 NO Predicted change in Energy=-2.702850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985448 -1.095016 -0.209934 2 1 0 -3.648650 -2.051406 -0.583788 3 1 0 -5.048342 -1.049288 -0.024784 4 6 0 -3.172190 -0.057637 -0.001359 5 1 0 -3.560277 0.896185 0.365238 6 6 0 -1.725686 -0.065945 -0.238324 7 1 0 -1.318776 0.870630 -0.615977 8 6 0 -0.960997 -1.165369 -0.146713 9 1 0 -1.294294 -2.097852 0.273131 10 1 0 0.080493 -1.175635 -0.448806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080686 0.000000 3 H 1.079868 1.809935 0.000000 4 C 1.334559 2.131045 2.122232 0.000000 5 H 2.115769 3.097863 2.480186 1.093061 0.000000 6 C 2.483208 2.785533 3.471687 1.465809 2.157709 7 H 3.337630 3.737331 4.236184 2.162078 2.446990 8 C 3.025930 2.863489 4.090811 2.477413 3.356837 9 H 2.912275 2.505885 3.909107 2.786452 3.755984 10 H 4.073750 3.832975 5.147884 3.468440 4.267354 6 7 8 9 10 6 C 0.000000 7 H 1.088747 0.000000 8 C 1.342339 2.119790 0.000000 9 H 2.139236 3.098870 1.075583 0.000000 10 H 2.130257 2.484573 1.084467 1.806022 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 1.509991 -0.502733 0.086952 2 1 0 1.139635 -1.463225 0.415851 3 1 0 2.579022 -0.476086 -0.063298 4 6 0 0.727752 0.560498 -0.109743 5 1 0 1.149065 1.516941 -0.429889 6 6 0 -0.725394 0.578632 0.081665 7 1 0 -1.122624 1.510958 0.479593 8 6 0 -1.511717 -0.498270 -0.072785 9 1 0 -1.186602 -1.423269 -0.515001 10 1 0 -2.562285 -0.494079 0.196207 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7481885 5.7834495 4.6284703 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 70.6885986574 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002104 -0.000300 0.004080 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476702761746E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.000758317 0.000618059 -0.000086031 2 1 -0.000385869 -0.000242315 0.000176530 3 1 -0.000380975 -0.000564174 -0.000594699 4 6 -0.000935510 0.002346652 0.006087047 5 1 -0.000877784 0.000705869 0.000342640 6 6 0.003533895 -0.014675569 -0.009943697 7 1 0.001064809 0.002381468 0.000910362 8 6 0.000452483 0.011560907 0.002675007 9 1 -0.001875749 -0.002259364 -0.001957916 10 1 -0.001353617 0.000128467 0.002390757 ------------------------------------------------------------------- Cartesian Forces: Max 0.014675569 RMS 0.004251464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009093319 RMS 0.002237884 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.82D-04 DEPred=-2.70D-03 R= 1.78D-01 Trust test= 1.78D-01 RLast= 5.60D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00269 0.01312 0.01571 0.02116 Eigenvalues --- 0.02685 0.02747 0.13747 0.13894 0.15999 Eigenvalues --- 0.16007 0.16030 0.16204 0.20385 0.21571 Eigenvalues --- 0.30761 0.36142 0.36667 0.37196 0.37229 Eigenvalues --- 0.37232 0.37369 0.53650 0.59202 RFO step: Lambda=-2.16473576D-03 EMin= 2.33641890D-03 Quartic linear search produced a step of -0.43142. Iteration 1 RMS(Cart)= 0.06334293 RMS(Int)= 0.01679861 Iteration 2 RMS(Cart)= 0.01304550 RMS(Int)= 0.00471620 Iteration 3 RMS(Cart)= 0.00032856 RMS(Int)= 0.00471030 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00471030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 0.00003 -0.00119 0.00168 0.00049 2.04269 R2 2.04065 0.00025 -0.00021 0.00146 0.00125 2.04191 R3 2.52195 0.00023 -0.00017 0.00293 0.00276 2.52471 R4 2.06559 0.00104 0.00062 0.00388 0.00450 2.07008 R5 2.76998 0.00277 0.00578 0.00864 0.01442 2.78440 R6 2.05743 0.00213 -0.00148 0.01143 0.00995 2.06738 R7 2.53665 -0.00909 -0.00911 0.00452 -0.00459 2.53207 R8 2.03256 0.00178 -0.00420 0.01438 0.01018 2.04273 R9 2.04934 -0.00197 0.00314 -0.00862 -0.00549 2.04386 A1 1.98618 -0.00082 0.00302 -0.01368 -0.01066 1.97553 A2 2.15564 0.00011 -0.00159 0.00399 0.00240 2.15803 A3 2.14134 0.00071 -0.00143 0.00965 0.00821 2.14956 A4 2.11106 0.00004 -0.00459 0.00635 0.00168 2.11274 A5 2.17936 -0.00120 0.00449 -0.00935 -0.00493 2.17442 A6 1.99274 0.00116 0.00011 0.00276 0.00279 1.99553 A7 2.00426 -0.00096 -0.00229 0.00458 -0.01331 1.99095 A8 2.16009 0.00236 -0.00621 0.03417 0.01261 2.17270 A9 2.11218 -0.00098 0.01120 -0.00709 -0.01138 2.10080 A10 2.16540 -0.00083 0.01613 -0.03356 -0.01914 2.14626 A11 2.13629 0.00085 -0.01365 0.03605 0.02068 2.15698 A12 1.98027 0.00002 -0.00245 0.00136 -0.00281 1.97745 D1 3.12662 -0.00005 0.00010 -0.01576 -0.01565 3.11097 D2 -0.00585 0.00036 -0.00575 0.01678 0.01101 0.00517 D3 -0.00709 0.00017 0.00008 -0.01005 -0.00995 -0.01705 D4 -3.13956 0.00058 -0.00577 0.02249 0.01671 -3.12285 D5 2.51261 0.00158 0.04151 0.04690 0.08794 2.60055 D6 -0.50613 -0.00219 0.00127 -0.24368 -0.24196 -0.74809 D7 -0.62040 0.00197 0.03599 0.07747 0.11301 -0.50739 D8 2.64404 -0.00180 -0.00424 -0.21312 -0.21689 2.42715 D9 -0.19710 0.00455 0.15755 0.13438 0.29098 0.09389 D10 3.00119 0.00363 0.10907 0.04508 0.15331 -3.12868 D11 3.07463 0.00054 0.11518 -0.17445 -0.05844 3.01619 D12 -0.01027 -0.00038 0.06670 -0.26375 -0.19611 -0.20638 Item Value Threshold Converged? Maximum Force 0.009093 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.213131 0.001800 NO RMS Displacement 0.071645 0.001200 NO Predicted change in Energy=-2.087988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018013 -1.092461 -0.212841 2 1 0 -3.726112 -2.039563 -0.644389 3 1 0 -5.069703 -1.041575 0.029860 4 6 0 -3.171652 -0.078531 -0.011436 5 1 0 -3.519395 0.873889 0.403247 6 6 0 -1.738153 -0.105592 -0.351108 7 1 0 -1.327097 0.869215 -0.629760 8 6 0 -0.922810 -1.143128 -0.118519 9 1 0 -1.271852 -2.090684 0.267226 10 1 0 0.130621 -1.142903 -0.363594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.080530 1.804391 0.000000 4 C 1.336019 2.133941 2.128793 0.000000 5 H 2.120076 3.102979 2.492364 1.095441 0.000000 6 C 2.488130 2.788949 3.481440 1.473441 2.168239 7 H 3.356043 3.770474 4.253624 2.164008 2.423489 8 C 3.097054 2.989755 4.150789 2.490406 3.329092 9 H 2.961135 2.618597 3.947233 2.781305 3.722721 10 H 4.151678 3.969538 5.216171 3.487393 4.240060 6 7 8 9 10 6 C 0.000000 7 H 1.094013 0.000000 8 C 1.339911 2.115264 0.000000 9 H 2.130813 3.093322 1.080968 0.000000 10 H 2.137401 2.498880 1.081563 1.806420 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 1.545778 -0.480915 0.086741 2 1 0 1.226050 -1.426649 0.501232 3 1 0 2.605113 -0.444717 -0.123127 4 6 0 0.721864 0.547781 -0.132114 5 1 0 1.096964 1.497819 -0.527991 6 6 0 -0.721671 0.540664 0.163152 7 1 0 -1.125945 1.519618 0.437150 8 6 0 -1.545459 -0.482034 -0.102979 9 1 0 -1.199439 -1.431924 -0.485695 10 1 0 -2.605814 -0.467119 0.109632 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4847710 5.5711932 4.5625659 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 70.5097119655 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001159 -0.001915 -0.002829 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478530915362E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002072075 0.002151575 0.000154140 2 1 0.000327188 0.000141874 0.000303691 3 1 0.000304635 -0.000023643 0.000198574 4 6 -0.000308139 -0.002670067 -0.005138614 5 1 0.000672089 -0.001018117 0.000360881 6 6 0.005711351 -0.000376855 0.017342316 7 1 -0.001177166 -0.001339238 -0.006771650 8 6 -0.007073769 0.001811904 -0.009020158 9 1 0.000295942 -0.000153703 0.000134013 10 1 -0.000824205 0.001476270 0.002436807 ------------------------------------------------------------------- Cartesian Forces: Max 0.017342316 RMS 0.004361609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008172504 RMS 0.002287730 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.83D-04 DEPred=-2.09D-03 R=-8.76D-02 Trust test=-8.76D-02 RLast= 5.28D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52697. Iteration 1 RMS(Cart)= 0.03745606 RMS(Int)= 0.00179881 Iteration 2 RMS(Cart)= 0.00186960 RMS(Int)= 0.00120778 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00120778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04269 -0.00016 -0.00026 0.00000 -0.00026 2.04243 R2 2.04191 -0.00025 -0.00066 0.00000 -0.00066 2.04125 R3 2.52471 -0.00353 -0.00145 0.00000 -0.00145 2.52326 R4 2.07008 -0.00096 -0.00237 0.00000 -0.00237 2.06771 R5 2.78440 -0.00396 -0.00760 0.00000 -0.00760 2.77680 R6 2.06738 0.00009 -0.00524 0.00000 -0.00524 2.06214 R7 2.53207 -0.00817 0.00242 0.00000 0.00242 2.53448 R8 2.04273 0.00009 -0.00536 0.00000 -0.00536 2.03737 R9 2.04386 -0.00135 0.00289 0.00000 0.00289 2.04675 A1 1.97553 0.00028 0.00562 0.00000 0.00562 1.98114 A2 2.15803 -0.00039 -0.00126 0.00000 -0.00126 2.15677 A3 2.14956 0.00012 -0.00433 0.00000 -0.00433 2.14523 A4 2.11274 0.00077 -0.00089 0.00000 -0.00086 2.11188 A5 2.17442 -0.00107 0.00260 0.00000 0.00262 2.17705 A6 1.99553 0.00031 -0.00147 0.00000 -0.00145 1.99408 A7 1.99095 0.00087 0.00702 0.00000 0.01098 2.00193 A8 2.17270 -0.00165 -0.00665 0.00000 -0.00269 2.17002 A9 2.10080 0.00167 0.00600 0.00000 0.00996 2.11076 A10 2.14626 0.00088 0.01009 0.00000 0.01069 2.15695 A11 2.15698 -0.00095 -0.01090 0.00000 -0.01030 2.14668 A12 1.97745 0.00021 0.00148 0.00000 0.00208 1.97954 D1 3.11097 0.00058 0.00825 0.00000 0.00825 3.11922 D2 0.00517 -0.00008 -0.00580 0.00000 -0.00580 -0.00064 D3 -0.01705 0.00012 0.00525 0.00000 0.00525 -0.01180 D4 -3.12285 -0.00054 -0.00880 0.00000 -0.00880 -3.13165 D5 2.60055 -0.00230 -0.04634 0.00000 -0.04632 2.55423 D6 -0.74809 0.00282 0.12751 0.00000 0.12748 -0.62061 D7 -0.50739 -0.00293 -0.05955 0.00000 -0.05953 -0.56692 D8 2.42715 0.00218 0.11429 0.00000 0.11427 2.54142 D9 0.09389 -0.00274 -0.15334 0.00000 -0.15331 -0.05942 D10 -3.12868 -0.00046 -0.08079 0.00000 -0.08076 3.07374 D11 3.01619 0.00255 0.03079 0.00000 0.03076 3.04695 D12 -0.20638 0.00483 0.10334 0.00000 0.10331 -0.10307 Item Value Threshold Converged? Maximum Force 0.008173 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.111507 0.001800 NO RMS Displacement 0.037574 0.001200 NO Predicted change in Energy=-8.029071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001445 -1.093819 -0.211432 2 1 0 -3.685091 -2.045823 -0.613620 3 1 0 -5.059334 -1.046152 0.001620 4 6 0 -3.172965 -0.067058 -0.005826 5 1 0 -3.542636 0.885968 0.384468 6 6 0 -1.731799 -0.083780 -0.292100 7 1 0 -1.321630 0.871503 -0.623757 8 6 0 -0.941451 -1.155674 -0.133394 9 1 0 -1.283882 -2.094439 0.271361 10 1 0 0.106066 -1.162060 -0.408634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080808 0.000000 3 H 1.080181 1.807320 0.000000 4 C 1.335250 2.132415 2.125339 0.000000 5 H 2.117819 3.100301 2.485966 1.094187 0.000000 6 C 2.485555 2.787174 3.476337 1.469419 2.162704 7 H 3.348718 3.754576 4.247225 2.165681 2.439179 8 C 3.061614 2.924130 4.121551 2.486164 3.347035 9 H 2.935895 2.559562 3.927557 2.784913 3.741335 10 H 4.112809 3.898195 5.182963 3.480421 4.258692 6 7 8 9 10 6 C 0.000000 7 H 1.091238 0.000000 8 C 1.341191 2.120009 0.000000 9 H 2.135619 3.098301 1.078130 0.000000 10 H 2.134014 2.493987 1.083093 1.806566 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 1.527294 -0.493045 0.087446 2 1 0 1.179671 -1.446961 0.458051 3 1 0 2.592119 -0.462347 -0.091432 4 6 0 0.726142 0.554680 -0.120689 5 1 0 1.126690 1.508268 -0.477726 6 6 0 -0.723396 0.561140 0.120117 7 1 0 -1.124907 1.517116 0.460264 8 6 0 -1.529332 -0.490655 -0.087218 9 1 0 -1.192877 -1.427136 -0.502147 10 1 0 -2.584943 -0.481662 0.155054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0938057 5.6762002 4.5920591 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 70.5932849874 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000695 -0.000829 -0.001162 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000461 0.001085 0.001663 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468555683667E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.001443458 0.001356071 0.000023054 2 1 -0.000033899 -0.000054260 0.000243419 3 1 -0.000068249 -0.000295923 -0.000214147 4 6 -0.000145116 -0.000005907 0.000699032 5 1 -0.000134081 -0.000107015 0.000381795 6 6 0.004896871 -0.008286166 0.002945649 7 1 -0.000234619 0.000288425 -0.002542346 8 6 -0.003774645 0.007530354 -0.002914866 9 1 -0.000790761 -0.001223346 -0.001057956 10 1 -0.001158959 0.000797768 0.002436366 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286166 RMS 0.002603428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009233323 RMS 0.001805350 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00626 0.01547 0.02105 0.02579 Eigenvalues --- 0.02708 0.02842 0.12943 0.13739 0.16005 Eigenvalues --- 0.16016 0.16035 0.16248 0.20540 0.21431 Eigenvalues --- 0.30924 0.35457 0.36470 0.37207 0.37230 Eigenvalues --- 0.37232 0.37354 0.53754 0.60573 RFO step: Lambda=-1.19827730D-03 EMin= 2.21804194D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.05937921 RMS(Int)= 0.00992857 Iteration 2 RMS(Cart)= 0.00940743 RMS(Int)= 0.00258512 Iteration 3 RMS(Cart)= 0.00016930 RMS(Int)= 0.00257961 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00257961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04243 -0.00005 0.00000 -0.00030 -0.00030 2.04214 R2 2.04125 0.00001 0.00000 0.00073 0.00073 2.04198 R3 2.52326 -0.00161 0.00000 -0.00041 -0.00041 2.52284 R4 2.06771 0.00009 0.00000 0.00330 0.00330 2.07102 R5 2.77680 -0.00081 0.00000 0.00773 0.00773 2.78453 R6 2.06214 0.00094 0.00000 0.00731 0.00731 2.06945 R7 2.53448 -0.00923 0.00000 -0.03410 -0.03410 2.50038 R8 2.03737 0.00092 0.00000 0.00717 0.00717 2.04454 R9 2.04675 -0.00174 0.00000 -0.00676 -0.00676 2.03999 A1 1.98114 -0.00028 0.00000 -0.00722 -0.00722 1.97392 A2 2.15677 -0.00015 0.00000 -0.00016 -0.00016 2.15661 A3 2.14523 0.00044 0.00000 0.00738 0.00738 2.15261 A4 2.11188 0.00046 0.00000 0.00251 0.00249 2.11437 A5 2.17705 -0.00129 0.00000 -0.00749 -0.00751 2.16954 A6 1.99408 0.00083 0.00000 0.00481 0.00479 1.99887 A7 2.00193 -0.00005 0.00000 -0.00661 -0.00662 1.99531 A8 2.17002 -0.00031 0.00000 0.00942 0.00941 2.17943 A9 2.11076 0.00038 0.00000 -0.00301 -0.00302 2.10774 A10 2.15695 -0.00013 0.00000 -0.01654 -0.02497 2.13197 A11 2.14668 -0.00003 0.00000 0.01551 0.00709 2.15376 A12 1.97954 0.00017 0.00000 0.00269 -0.00596 1.97358 D1 3.11922 0.00025 0.00000 -0.00508 -0.00508 3.11414 D2 -0.00064 0.00015 0.00000 0.00537 0.00537 0.00473 D3 -0.01180 0.00015 0.00000 -0.00473 -0.00473 -0.01653 D4 -3.13165 0.00005 0.00000 0.00572 0.00572 -3.12593 D5 2.55423 -0.00025 -0.00001 -0.06790 -0.06791 2.48632 D6 -0.62061 0.00019 0.00002 -0.07498 -0.07495 -0.69556 D7 -0.56692 -0.00034 -0.00001 -0.05806 -0.05807 -0.62499 D8 2.54142 0.00009 0.00002 -0.06514 -0.06511 2.47631 D9 -0.05942 0.00108 -0.00003 -0.01947 -0.01868 -0.07810 D10 3.07374 0.00166 -0.00001 0.23986 0.23903 -2.97042 D11 3.04695 0.00154 0.00001 -0.02701 -0.02619 3.02077 D12 -0.10307 0.00212 0.00002 0.23232 0.23152 0.12845 Item Value Threshold Converged? Maximum Force 0.009233 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.215620 0.001800 NO RMS Displacement 0.065974 0.001200 NO Predicted change in Energy=-6.917579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013662 -1.087069 -0.216058 2 1 0 -3.722542 -2.023979 -0.669111 3 1 0 -5.065281 -1.043143 0.028474 4 6 0 -3.165540 -0.080828 0.008614 5 1 0 -3.509065 0.862685 0.447758 6 6 0 -1.732560 -0.110450 -0.333320 7 1 0 -1.336681 0.842286 -0.700516 8 6 0 -0.940375 -1.159464 -0.182568 9 1 0 -1.280860 -2.076369 0.279943 10 1 0 0.132398 -1.115002 -0.294532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080652 0.000000 3 H 1.080568 1.803223 0.000000 4 C 1.335031 2.131994 2.129662 0.000000 5 H 2.120569 3.102547 2.495955 1.095935 0.000000 6 C 2.484142 2.781075 3.479633 1.473509 2.170954 7 H 3.335168 3.729450 4.241313 2.167887 2.457275 8 C 3.074322 2.953737 4.131939 2.480195 3.329349 9 H 2.948380 2.620164 3.930985 2.758228 3.692032 10 H 4.146897 3.978330 5.208202 3.469555 4.209809 6 7 8 9 10 6 C 0.000000 7 H 1.095107 0.000000 8 C 1.323146 2.105311 0.000000 9 H 2.108308 3.079443 1.081925 0.000000 10 H 2.118655 2.480724 1.079516 1.803205 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 1.539409 -0.477812 0.090085 2 1 0 1.213757 -1.420972 0.505065 3 1 0 2.600607 -0.447118 -0.111272 4 6 0 0.718982 0.549939 -0.139997 5 1 0 1.096546 1.498336 -0.538824 6 6 0 -0.726864 0.538097 0.143935 7 1 0 -1.120183 1.487852 0.521462 8 6 0 -1.530860 -0.491344 -0.067149 9 1 0 -1.188423 -1.401666 -0.541080 10 1 0 -2.606303 -0.429715 0.003411 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6041324 5.6205847 4.6036599 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 70.6436323549 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000811 -0.000718 -0.002232 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.481450990351E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914159 0.001375631 0.000363749 2 1 0.000334412 -0.000168191 0.000078305 3 1 0.000338491 0.000180203 0.000161603 4 6 -0.000569724 -0.001024394 -0.003617591 5 1 0.001069372 -0.001265161 0.000147012 6 6 -0.009610336 0.013832306 -0.002343857 7 1 -0.001245205 0.000358393 -0.001503791 8 6 0.008656984 -0.007014796 0.018593128 9 1 0.000103229 -0.003891932 -0.005097639 10 1 0.000008619 -0.002382058 -0.006780919 ------------------------------------------------------------------- Cartesian Forces: Max 0.018593128 RMS 0.005404275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016550633 RMS 0.003683525 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 DE= 1.29D-03 DEPred=-6.92D-04 R=-1.86D+00 Trust test=-1.86D+00 RLast= 3.64D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75586. Iteration 1 RMS(Cart)= 0.04963885 RMS(Int)= 0.00291063 Iteration 2 RMS(Cart)= 0.00276938 RMS(Int)= 0.00047393 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00047392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00020 0.00022 0.00000 0.00022 2.04236 R2 2.04198 -0.00029 -0.00055 0.00000 -0.00055 2.04142 R3 2.52284 -0.00216 0.00031 0.00000 0.00031 2.52316 R4 2.07102 -0.00137 -0.00250 0.00000 -0.00250 2.06852 R5 2.78453 -0.00271 -0.00584 0.00000 -0.00584 2.77869 R6 2.06945 0.00037 -0.00553 0.00000 -0.00553 2.06393 R7 2.50038 0.01655 0.02578 0.00000 0.02578 2.52616 R8 2.04454 0.00109 -0.00542 0.00000 -0.00542 2.03912 R9 2.03999 0.00061 0.00511 0.00000 0.00511 2.04510 A1 1.97392 0.00035 0.00546 0.00000 0.00546 1.97938 A2 2.15661 -0.00016 0.00012 0.00000 0.00012 2.15673 A3 2.15261 -0.00019 -0.00558 0.00000 -0.00558 2.14703 A4 2.11437 0.00052 -0.00188 0.00000 -0.00188 2.11249 A5 2.16954 0.00005 0.00567 0.00000 0.00568 2.17522 A6 1.99887 -0.00056 -0.00362 0.00000 -0.00362 1.99525 A7 1.99531 -0.00054 0.00500 0.00000 0.00500 2.00031 A8 2.17943 -0.00123 -0.00711 0.00000 -0.00711 2.17232 A9 2.10774 0.00182 0.00228 0.00000 0.00228 2.11003 A10 2.13197 0.00333 0.01888 0.00000 0.02045 2.15242 A11 2.15376 0.00044 -0.00536 0.00000 -0.00379 2.14998 A12 1.97358 -0.00151 0.00450 0.00000 0.00607 1.97965 D1 3.11414 0.00048 0.00384 0.00000 0.00384 3.11797 D2 0.00473 -0.00014 -0.00406 0.00000 -0.00406 0.00067 D3 -0.01653 0.00018 0.00357 0.00000 0.00357 -0.01296 D4 -3.12593 -0.00043 -0.00432 0.00000 -0.00432 -3.13026 D5 2.48632 -0.00071 0.05133 0.00000 0.05133 2.53765 D6 -0.69556 0.00110 0.05665 0.00000 0.05665 -0.63891 D7 -0.62499 -0.00130 0.04389 0.00000 0.04389 -0.58110 D8 2.47631 0.00050 0.04922 0.00000 0.04922 2.52552 D9 -0.07810 0.00429 0.01412 0.00000 0.01408 -0.06401 D10 -2.97042 -0.00712 -0.18067 0.00000 -0.18064 3.13213 D11 3.02077 0.00615 0.01979 0.00000 0.01976 3.04053 D12 0.12845 -0.00526 -0.17500 0.00000 -0.17496 -0.04652 Item Value Threshold Converged? Maximum Force 0.016551 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.163037 0.001800 NO RMS Displacement 0.049816 0.001200 NO Predicted change in Energy=-1.701963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.004816 -1.092063 -0.212585 2 1 0 -3.694476 -2.040608 -0.627332 3 1 0 -5.061230 -1.045247 0.008310 4 6 0 -3.171614 -0.070154 -0.002286 5 1 0 -3.535045 0.880754 0.400046 6 6 0 -1.732249 -0.090214 -0.302205 7 1 0 -1.325256 0.864411 -0.642663 8 6 0 -0.941611 -1.156638 -0.145275 9 1 0 -1.282521 -2.090868 0.273482 10 1 0 0.114651 -1.150706 -0.380808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080770 0.000000 3 H 1.080275 1.806322 0.000000 4 C 1.335196 2.132312 2.126397 0.000000 5 H 2.118492 3.100852 2.488408 1.094614 0.000000 6 C 2.485216 2.785692 3.477157 1.470418 2.164720 7 H 3.345564 3.748676 4.245946 2.166225 2.443497 8 C 3.064625 2.931219 4.123985 2.484715 3.342789 9 H 2.940198 2.575173 3.929666 2.779929 3.731008 10 H 4.123318 3.919457 5.191558 3.480001 4.249334 6 7 8 9 10 6 C 0.000000 7 H 1.092183 0.000000 8 C 1.336785 2.116416 0.000000 9 H 2.129856 3.094321 1.079057 0.000000 10 H 2.131164 2.490501 1.082220 1.806679 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 1.530310 -0.489503 0.088235 2 1 0 1.187828 -1.440845 0.469966 3 1 0 2.594275 -0.458965 -0.096265 4 6 0 0.724648 0.553560 -0.125491 5 1 0 1.119808 1.505908 -0.492997 6 6 0 -0.724123 0.555682 0.125873 7 1 0 -1.123759 1.510275 0.475024 8 6 0 -1.529564 -0.490696 -0.082339 9 1 0 -1.192927 -1.421777 -0.511440 10 1 0 -2.592848 -0.468850 0.118036 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2189956 5.6620330 4.5940074 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 70.6030769171 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000160 -0.000482 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000705 0.000555 0.001749 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467088999681E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-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 0.001318334 0.001363959 0.000103635 2 1 0.000057823 -0.000079370 0.000205805 3 1 0.000031561 -0.000175860 -0.000123614 4 6 -0.000208838 -0.000262310 -0.000362640 5 1 0.000161833 -0.000390533 0.000342956 6 6 0.001595303 -0.003218521 0.001740348 7 1 -0.000489469 0.000287516 -0.002287357 8 6 -0.000648411 0.004160455 0.002275157 9 1 -0.000618027 -0.001721879 -0.002088804 10 1 -0.001200110 0.000036542 0.000194515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160455 RMS 0.001388417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388653 RMS 0.001005559 Search for a local minimum. Step number 10 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 5 7 6 9 8 10 ITU= 0 -1 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.01540 0.01946 0.02537 0.02693 Eigenvalues --- 0.02816 0.04537 0.11958 0.13755 0.16004 Eigenvalues --- 0.16016 0.16055 0.16229 0.20511 0.21167 Eigenvalues --- 0.31504 0.34445 0.36426 0.37207 0.37230 Eigenvalues --- 0.37232 0.37393 0.53932 0.63943 RFO step: Lambda=-4.31175588D-04 EMin= 2.47474891D-03 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.01916332 RMS(Int)= 0.00042091 Iteration 2 RMS(Cart)= 0.00044987 RMS(Int)= 0.00008427 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04236 0.00001 0.00000 0.00019 0.00019 2.04255 R2 2.04142 -0.00006 0.00000 0.00012 0.00012 2.04154 R3 2.52316 -0.00176 0.00000 -0.00328 -0.00328 2.51987 R4 2.06852 -0.00027 0.00000 0.00026 0.00026 2.06878 R5 2.77869 -0.00129 0.00000 -0.00343 -0.00342 2.77526 R6 2.06393 0.00078 0.00000 0.00289 0.00289 2.06682 R7 2.52616 -0.00339 -0.00001 -0.00784 -0.00785 2.51831 R8 2.03912 0.00088 0.00000 0.00241 0.00241 2.04153 R9 2.04510 -0.00121 0.00000 -0.00175 -0.00175 2.04335 A1 1.97938 -0.00013 0.00000 -0.00251 -0.00251 1.97686 A2 2.15673 -0.00016 0.00000 0.00015 0.00014 2.15688 A3 2.14703 0.00028 0.00000 0.00240 0.00240 2.14943 A4 2.11249 0.00048 0.00000 0.00159 0.00156 2.11405 A5 2.17522 -0.00097 0.00000 -0.00191 -0.00193 2.17328 A6 1.99525 0.00050 0.00000 0.00058 0.00056 1.99581 A7 2.00031 -0.00015 0.00000 -0.00435 -0.00439 1.99592 A8 2.17232 -0.00056 0.00000 0.00052 0.00048 2.17280 A9 2.11003 0.00074 0.00000 0.00434 0.00430 2.11432 A10 2.15242 0.00053 -0.00001 0.00628 0.00600 2.15842 A11 2.14998 -0.00028 0.00000 -0.00014 -0.00041 2.14956 A12 1.97965 -0.00016 0.00000 -0.00421 -0.00448 1.97517 D1 3.11797 0.00031 0.00000 0.01334 0.01334 3.13132 D2 0.00067 0.00008 0.00000 -0.00047 -0.00047 0.00020 D3 -0.01296 0.00016 0.00000 0.00806 0.00806 -0.00490 D4 -3.13026 -0.00007 0.00000 -0.00575 -0.00575 -3.13601 D5 2.53765 -0.00036 -0.00002 -0.02955 -0.02955 2.50810 D6 -0.63891 0.00041 -0.00002 -0.01282 -0.01287 -0.65177 D7 -0.58110 -0.00058 -0.00002 -0.04255 -0.04255 -0.62365 D8 2.52552 0.00019 -0.00002 -0.02582 -0.02586 2.49967 D9 -0.06401 0.00183 -0.00001 0.06624 0.06622 0.00221 D10 3.13213 -0.00045 0.00007 0.02000 0.02005 -3.13101 D11 3.04053 0.00263 -0.00001 0.08380 0.08381 3.12434 D12 -0.04652 0.00035 0.00007 0.03755 0.03764 -0.00887 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.056240 0.001800 NO RMS Displacement 0.019139 0.001200 NO Predicted change in Energy=-2.188584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.002054 -1.088873 -0.212206 2 1 0 -3.691942 -2.037588 -0.626996 3 1 0 -5.057929 -1.046008 0.012332 4 6 0 -3.169829 -0.068374 -0.002221 5 1 0 -3.529434 0.879167 0.411706 6 6 0 -1.732384 -0.091410 -0.302257 7 1 0 -1.333347 0.857680 -0.671320 8 6 0 -0.942894 -1.151484 -0.132386 9 1 0 -1.290236 -2.102807 0.243722 10 1 0 0.115882 -1.141636 -0.351689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080869 0.000000 3 H 1.080337 1.804963 0.000000 4 C 1.333458 2.130903 2.126241 0.000000 5 H 2.117975 3.100446 2.490400 1.094754 0.000000 6 C 2.480815 2.780815 3.474115 1.468606 2.163597 7 H 3.334944 3.734636 4.238386 2.162854 2.448715 8 C 3.060841 2.930372 4.118930 2.479781 3.333133 9 H 2.930851 2.555502 3.919933 2.780697 3.732881 10 H 4.120635 3.921485 5.187483 3.474179 4.237304 6 7 8 9 10 6 C 0.000000 7 H 1.093713 0.000000 8 C 1.332632 2.116517 0.000000 9 H 2.130565 3.098974 1.080332 0.000000 10 H 2.126383 2.489918 1.081295 1.804309 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 1.528364 -0.487064 0.088528 2 1 0 1.187125 -1.437634 0.473562 3 1 0 2.591477 -0.460562 -0.101779 4 6 0 0.722909 0.553715 -0.126253 5 1 0 1.113557 1.502117 -0.508894 6 6 0 -0.723534 0.553056 0.127920 7 1 0 -1.115892 1.502213 0.503905 8 6 0 -1.527344 -0.487563 -0.088669 9 1 0 -1.186463 -1.437788 -0.473364 10 1 0 -2.592181 -0.461209 0.097412 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2861922 5.6767545 4.6092378 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 70.6514608249 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000350 -0.000063 -0.000137 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464900898617E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.000426308 -0.000493963 -0.000021658 2 1 0.000017645 -0.000041529 -0.000100070 3 1 -0.000006235 -0.000029736 -0.000153199 4 6 -0.000709988 0.000730218 0.000749768 5 1 0.000099011 -0.000201185 -0.000082346 6 6 -0.000061743 0.001371354 -0.000255903 7 1 0.000025867 0.000210105 -0.000401024 8 6 0.001675030 -0.001227196 0.000071848 9 1 -0.000210781 -0.000307055 0.000061303 10 1 -0.000402499 -0.000011013 0.000131281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675030 RMS 0.000545082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891936 RMS 0.000432362 Search for a local minimum. Step number 11 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 5 7 6 9 8 10 11 DE= -2.19D-04 DEPred=-2.19D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.0000D-01 3.9387D-01 Trust test= 1.00D+00 RLast= 1.31D-01 DXMaxT set to 3.94D-01 ITU= 1 0 -1 0 -1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.01569 0.01870 0.02537 0.02721 Eigenvalues --- 0.02809 0.04616 0.11781 0.13845 0.15993 Eigenvalues --- 0.16034 0.16038 0.16230 0.20653 0.20875 Eigenvalues --- 0.31732 0.34012 0.36304 0.37213 0.37224 Eigenvalues --- 0.37230 0.37388 0.54486 0.71116 RFO step: Lambda=-3.36895117D-05 EMin= 2.25911857D-03 Quartic linear search produced a step of 0.01446. Iteration 1 RMS(Cart)= 0.02239072 RMS(Int)= 0.00021590 Iteration 2 RMS(Cart)= 0.00035021 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04255 0.00008 0.00000 0.00032 0.00032 2.04287 R2 2.04154 -0.00003 0.00000 -0.00007 -0.00007 2.04147 R3 2.51987 0.00073 -0.00005 0.00104 0.00100 2.52087 R4 2.06878 -0.00024 0.00000 -0.00085 -0.00084 2.06794 R5 2.77526 0.00108 -0.00005 0.00201 0.00196 2.77723 R6 2.06682 0.00033 0.00004 0.00083 0.00087 2.06769 R7 2.51831 0.00189 -0.00011 0.00224 0.00212 2.52043 R8 2.04153 0.00036 0.00003 0.00110 0.00114 2.04267 R9 2.04335 -0.00042 -0.00003 -0.00171 -0.00174 2.04161 A1 1.97686 -0.00005 -0.00004 -0.00049 -0.00053 1.97634 A2 2.15688 -0.00007 0.00000 -0.00036 -0.00036 2.15652 A3 2.14943 0.00011 0.00003 0.00082 0.00085 2.15028 A4 2.11405 0.00015 0.00002 0.00123 0.00124 2.11529 A5 2.17328 -0.00026 -0.00003 -0.00173 -0.00176 2.17152 A6 1.99581 0.00011 0.00001 0.00044 0.00044 1.99625 A7 1.99592 0.00009 -0.00006 0.00101 0.00095 1.99687 A8 2.17280 -0.00025 0.00001 -0.00147 -0.00147 2.17133 A9 2.11432 0.00016 0.00006 0.00050 0.00056 2.11488 A10 2.15842 -0.00013 0.00009 -0.00081 -0.00073 2.15769 A11 2.14956 0.00009 -0.00001 0.00038 0.00037 2.14993 A12 1.97517 0.00004 -0.00006 0.00042 0.00035 1.97553 D1 3.13132 -0.00013 0.00019 -0.00464 -0.00445 3.12687 D2 0.00020 0.00000 -0.00001 0.00232 0.00232 0.00252 D3 -0.00490 0.00005 0.00012 0.00162 0.00173 -0.00316 D4 -3.13601 0.00018 -0.00008 0.00858 0.00850 -3.12751 D5 2.50810 -0.00023 -0.00043 -0.04708 -0.04750 2.46060 D6 -0.65177 -0.00011 -0.00019 -0.04418 -0.04437 -0.69614 D7 -0.62365 -0.00011 -0.00062 -0.04054 -0.04116 -0.66480 D8 2.49967 0.00001 -0.00037 -0.03765 -0.03802 2.46164 D9 0.00221 0.00000 0.00096 0.00358 0.00454 0.00674 D10 -3.13101 -0.00003 0.00029 0.00485 0.00514 -3.12587 D11 3.12434 0.00013 0.00121 0.00666 0.00787 3.13222 D12 -0.00887 0.00010 0.00054 0.00793 0.00848 -0.00040 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.061777 0.001800 NO RMS Displacement 0.022428 0.001200 NO Predicted change in Energy=-1.701914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006168 -1.086068 -0.218104 2 1 0 -3.701977 -2.026459 -0.656029 3 1 0 -5.061198 -1.043767 0.010299 4 6 0 -3.168709 -0.072522 0.007516 5 1 0 -3.521344 0.868447 0.440801 6 6 0 -1.733527 -0.094770 -0.308102 7 1 0 -1.342911 0.847508 -0.704011 8 6 0 -0.937716 -1.149231 -0.124520 9 1 0 -1.279317 -2.095265 0.271393 10 1 0 0.118700 -1.139206 -0.350559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081040 0.000000 3 H 1.080298 1.804760 0.000000 4 C 1.333986 2.131324 2.127167 0.000000 5 H 2.118805 3.100991 2.492597 1.094307 0.000000 6 C 2.481062 2.779797 3.474962 1.469645 2.164470 7 H 3.326824 3.718492 4.232353 2.164778 2.461017 8 C 3.070529 2.948419 4.127033 2.480739 3.326522 9 H 2.948526 2.595020 3.934010 2.780454 3.720076 10 H 4.127337 3.934223 5.193330 3.474636 4.231648 6 7 8 9 10 6 C 0.000000 7 H 1.094172 0.000000 8 C 1.333757 2.118244 0.000000 9 H 2.131690 3.100866 1.080934 0.000000 10 H 2.126828 2.491639 1.080375 1.804253 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 1.532579 -0.484364 0.092692 2 1 0 1.197251 -1.427292 0.501459 3 1 0 2.594615 -0.458437 -0.103399 4 6 0 0.722020 0.550102 -0.136200 5 1 0 1.105633 1.492544 -0.538882 6 6 0 -0.722158 0.550012 0.136205 7 1 0 -1.106211 1.491569 0.540168 8 6 0 -1.532324 -0.484375 -0.093103 9 1 0 -1.197327 -1.428709 -0.498602 10 1 0 -2.594664 -0.457921 0.101690 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3576057 5.6426387 4.6067133 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 70.6221514830 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000471 0.000105 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464683398486E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.000147429 0.000209961 -0.000226936 2 1 0.000083677 0.000007756 0.000091291 3 1 0.000085073 -0.000032138 0.000081583 4 6 -0.000656042 -0.000009724 -0.000084617 5 1 0.000143933 -0.000148075 0.000106758 6 6 0.000428846 0.000028545 -0.000014593 7 1 -0.000153876 -0.000009946 -0.000017636 8 6 0.000139657 -0.000080075 0.000077757 9 1 -0.000140861 0.000058405 0.000074902 10 1 -0.000077834 -0.000024708 -0.000088509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656042 RMS 0.000175469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330349 RMS 0.000141881 Search for a local minimum. Step number 12 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 5 7 6 9 8 10 11 12 DE= -2.18D-05 DEPred=-1.70D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 6.6241D-01 2.6275D-01 Trust test= 1.28D+00 RLast= 8.76D-02 DXMaxT set to 3.94D-01 ITU= 1 1 0 -1 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00111 0.01652 0.02139 0.02553 0.02768 Eigenvalues --- 0.03200 0.04597 0.11835 0.13477 0.15897 Eigenvalues --- 0.16018 0.16120 0.16341 0.19556 0.20905 Eigenvalues --- 0.31516 0.34409 0.36294 0.37200 0.37229 Eigenvalues --- 0.37308 0.37388 0.55788 0.76580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.25789362D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40080 -0.40080 Iteration 1 RMS(Cart)= 0.03409048 RMS(Int)= 0.00050434 Iteration 2 RMS(Cart)= 0.00070965 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04287 -0.00002 0.00013 0.00012 0.00025 2.04312 R2 2.04147 -0.00007 -0.00003 -0.00024 -0.00027 2.04120 R3 2.52087 -0.00033 0.00040 -0.00098 -0.00058 2.52029 R4 2.06794 -0.00013 -0.00034 -0.00074 -0.00108 2.06686 R5 2.77723 0.00018 0.00079 0.00048 0.00127 2.77850 R6 2.06769 -0.00006 0.00035 0.00040 0.00075 2.06843 R7 2.52043 0.00000 0.00085 -0.00051 0.00034 2.52077 R8 2.04267 0.00002 0.00046 0.00093 0.00138 2.04405 R9 2.04161 -0.00006 -0.00070 -0.00116 -0.00186 2.03975 A1 1.97634 0.00006 -0.00021 -0.00004 -0.00026 1.97608 A2 2.15652 -0.00010 -0.00014 -0.00079 -0.00094 2.15558 A3 2.15028 0.00004 0.00034 0.00090 0.00123 2.15151 A4 2.11529 0.00023 0.00050 0.00246 0.00295 2.11824 A5 2.17152 -0.00031 -0.00071 -0.00304 -0.00375 2.16777 A6 1.99625 0.00008 0.00018 0.00070 0.00087 1.99712 A7 1.99687 0.00001 0.00038 -0.00015 0.00023 1.99710 A8 2.17133 -0.00029 -0.00059 -0.00169 -0.00228 2.16905 A9 2.11488 0.00028 0.00023 0.00185 0.00207 2.11696 A10 2.15769 -0.00021 -0.00029 -0.00238 -0.00267 2.15502 A11 2.14993 0.00010 0.00015 0.00158 0.00173 2.15167 A12 1.97553 0.00011 0.00014 0.00081 0.00095 1.97648 D1 3.12687 0.00013 -0.00178 0.00979 0.00801 3.13488 D2 0.00252 0.00003 0.00093 0.00113 0.00206 0.00458 D3 -0.00316 -0.00004 0.00070 0.00174 0.00244 -0.00072 D4 -3.12751 -0.00014 0.00341 -0.00692 -0.00351 -3.13103 D5 2.46060 -0.00005 -0.01904 -0.04511 -0.06415 2.39644 D6 -0.69614 0.00001 -0.01778 -0.04477 -0.06255 -0.75870 D7 -0.66480 -0.00014 -0.01649 -0.05327 -0.06976 -0.73456 D8 2.46164 -0.00009 -0.01524 -0.05292 -0.06816 2.39348 D9 0.00674 -0.00008 0.00182 -0.00033 0.00149 0.00823 D10 -3.12587 -0.00012 0.00206 -0.00172 0.00033 -3.12554 D11 3.13222 -0.00002 0.00316 0.00002 0.00318 3.13539 D12 -0.00040 -0.00006 0.00340 -0.00138 0.00202 0.00162 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.086921 0.001800 NO RMS Displacement 0.034126 0.001200 NO Predicted change in Energy=-1.223622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.010894 -1.080326 -0.231434 2 1 0 -3.713816 -2.008242 -0.700109 3 1 0 -5.062558 -1.043910 0.012308 4 6 0 -3.167305 -0.077419 0.016018 5 1 0 -3.507260 0.849435 0.486798 6 6 0 -1.735709 -0.099950 -0.318431 7 1 0 -1.357014 0.831941 -0.749997 8 6 0 -0.932383 -1.144714 -0.112228 9 1 0 -1.267505 -2.079467 0.316647 10 1 0 0.120276 -1.138681 -0.350886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.080155 1.804600 0.000000 4 C 1.333678 2.130631 2.127463 0.000000 5 H 2.119783 3.101246 2.495765 1.093738 0.000000 6 C 2.478946 2.774917 3.473956 1.470317 2.165206 7 H 3.311910 3.691022 4.222674 2.165841 2.480630 8 C 3.081490 2.971136 4.133281 2.480008 3.311413 9 H 2.970666 2.650152 3.945558 2.776295 3.691060 10 H 4.133308 3.946943 5.196408 3.474059 4.220585 6 7 8 9 10 6 C 0.000000 7 H 1.094568 0.000000 8 C 1.333936 2.119959 0.000000 9 H 2.130969 3.101941 1.081667 0.000000 10 H 2.127133 2.495001 1.079392 1.804609 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 1.537299 -0.479243 0.100225 2 1 0 1.209868 -1.410337 0.541577 3 1 0 2.595536 -0.459027 -0.115322 4 6 0 0.720312 0.545245 -0.148075 5 1 0 1.090631 1.474459 -0.590441 6 6 0 -0.719773 0.544703 0.148554 7 1 0 -1.091411 1.475051 0.589482 8 6 0 -1.537668 -0.479291 -0.100177 9 1 0 -1.209707 -1.411678 -0.539607 10 1 0 -2.595935 -0.456951 0.111148 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4774441 5.6034032 4.6128581 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 70.6078876212 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000710 0.000052 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464555336875E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127950 -0.000016173 0.000071046 2 1 0.000041674 0.000088849 -0.000066382 3 1 0.000018003 0.000073090 -0.000024258 4 6 -0.000241379 -0.000388617 0.000109939 5 1 0.000074172 0.000117980 -0.000080249 6 6 0.000747042 -0.000065269 -0.000190232 7 1 -0.000240529 -0.000200194 0.000205906 8 6 -0.000867063 0.000082462 0.000154762 9 1 0.000046708 0.000287905 -0.000016534 10 1 0.000293421 0.000019966 -0.000163997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867063 RMS 0.000258801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627031 RMS 0.000172066 Search for a local minimum. Step number 13 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 5 7 6 9 8 10 11 12 13 DE= -1.28D-05 DEPred=-1.22D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 6.6241D-01 3.9913D-01 Trust test= 1.05D+00 RLast= 1.33D-01 DXMaxT set to 3.99D-01 ITU= 1 1 1 0 -1 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00088 0.01786 0.01988 0.02581 0.02799 Eigenvalues --- 0.03235 0.04571 0.12206 0.13459 0.15758 Eigenvalues --- 0.16019 0.16177 0.16284 0.19206 0.21129 Eigenvalues --- 0.31471 0.35152 0.36904 0.37229 0.37230 Eigenvalues --- 0.37389 0.37669 0.55626 0.84069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.63679757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00685 0.09193 -0.09878 Iteration 1 RMS(Cart)= 0.01033935 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04312 -0.00004 0.00003 -0.00003 0.00000 2.04313 R2 2.04120 -0.00002 -0.00001 -0.00009 -0.00010 2.04110 R3 2.52029 -0.00022 0.00009 -0.00055 -0.00046 2.51983 R4 2.06686 0.00004 -0.00009 -0.00006 -0.00015 2.06672 R5 2.77850 -0.00002 0.00020 0.00006 0.00026 2.77876 R6 2.06843 -0.00033 0.00009 -0.00066 -0.00057 2.06786 R7 2.52077 -0.00063 0.00021 -0.00094 -0.00073 2.52004 R8 2.04405 -0.00027 0.00012 -0.00039 -0.00027 2.04379 R9 2.03975 0.00032 -0.00018 0.00058 0.00039 2.04015 A1 1.97608 0.00009 -0.00005 0.00049 0.00044 1.97652 A2 2.15558 -0.00006 -0.00004 -0.00046 -0.00050 2.15508 A3 2.15151 -0.00003 0.00009 -0.00005 0.00004 2.15156 A4 2.11824 0.00015 0.00014 0.00121 0.00135 2.11960 A5 2.16777 -0.00006 -0.00020 -0.00083 -0.00103 2.16674 A6 1.99712 -0.00009 0.00005 -0.00042 -0.00038 1.99675 A7 1.99710 -0.00004 0.00010 -0.00051 -0.00042 1.99668 A8 2.16905 -0.00024 -0.00016 -0.00118 -0.00134 2.16771 A9 2.11696 0.00028 0.00007 0.00170 0.00177 2.11872 A10 2.15502 -0.00005 -0.00009 -0.00053 -0.00062 2.15441 A11 2.15167 -0.00003 0.00005 0.00012 0.00017 2.15184 A12 1.97648 0.00008 0.00004 0.00041 0.00045 1.97692 D1 3.13488 -0.00012 -0.00038 -0.00363 -0.00402 3.13086 D2 0.00458 -0.00003 0.00024 0.00063 0.00087 0.00545 D3 -0.00072 -0.00001 0.00019 -0.00074 -0.00055 -0.00128 D4 -3.13103 0.00009 0.00082 0.00352 0.00434 -3.12669 D5 2.39644 -0.00006 -0.00513 -0.01532 -0.02045 2.37599 D6 -0.75870 -0.00005 -0.00481 -0.01479 -0.01960 -0.77829 D7 -0.73456 0.00003 -0.00454 -0.01133 -0.01588 -0.75044 D8 2.39348 0.00003 -0.00422 -0.01080 -0.01503 2.37846 D9 0.00823 -0.00008 0.00046 -0.00313 -0.00267 0.00556 D10 -3.12554 -0.00007 0.00051 -0.00387 -0.00336 -3.12890 D11 3.13539 -0.00008 0.00080 -0.00258 -0.00178 3.13361 D12 0.00162 -0.00007 0.00085 -0.00332 -0.00247 -0.00085 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.029152 0.001800 NO RMS Displacement 0.010343 0.001200 NO Predicted change in Energy=-2.624698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011920 -1.079183 -0.234254 2 1 0 -3.717034 -2.002389 -0.713498 3 1 0 -5.063293 -1.042838 0.010528 4 6 0 -3.166439 -0.080069 0.020658 5 1 0 -3.503022 0.844236 0.498639 6 6 0 -1.736240 -0.101812 -0.320356 7 1 0 -1.362668 0.826997 -0.762142 8 6 0 -0.930885 -1.143389 -0.108527 9 1 0 -1.262992 -2.073590 0.332074 10 1 0 0.120326 -1.139295 -0.354436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081176 0.000000 3 H 1.080103 1.804817 0.000000 4 C 1.333434 2.130130 2.127223 0.000000 5 H 2.120295 3.101346 2.496747 1.093661 0.000000 6 C 2.478183 2.773139 3.473369 1.470454 2.165012 7 H 3.306165 3.681145 4.217574 2.165442 2.484146 8 C 3.084268 2.977666 4.135344 2.478919 3.306840 9 H 2.977613 2.668447 3.950712 2.773845 3.682280 10 H 4.134430 3.949580 5.197346 3.473540 4.217912 6 7 8 9 10 6 C 0.000000 7 H 1.094265 0.000000 8 C 1.333549 2.120394 0.000000 9 H 2.130150 3.101717 1.081525 0.000000 10 H 2.127057 2.496358 1.079598 1.804929 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 1.538484 -0.477940 0.102014 2 1 0 1.213459 -1.404817 0.553898 3 1 0 2.596253 -0.457677 -0.115558 4 6 0 0.719511 0.543098 -0.152567 5 1 0 1.086200 1.470208 -0.602122 6 6 0 -0.719051 0.543053 0.152021 7 1 0 -1.085457 1.469778 0.604065 8 6 0 -1.539023 -0.477449 -0.102092 9 1 0 -1.214118 -1.404754 -0.554018 10 1 0 -2.595866 -0.457317 0.117475 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5230133 5.5929912 4.6163303 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 70.6090995689 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000243 0.000048 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464530375916E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.000043315 -0.000052296 -0.000114108 2 1 0.000035097 0.000008809 0.000039749 3 1 0.000008746 0.000006761 0.000072091 4 6 -0.000167428 -0.000030461 -0.000089286 5 1 0.000034924 0.000057649 0.000069655 6 6 0.000456170 0.000073063 -0.000128921 7 1 -0.000144105 -0.000123487 0.000132864 8 6 -0.000458138 -0.000130095 0.000109193 9 1 0.000058803 0.000163376 -0.000029266 10 1 0.000219246 0.000026681 -0.000061973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458138 RMS 0.000150361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227698 RMS 0.000083162 Search for a local minimum. Step number 14 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 5 7 6 9 8 10 11 12 13 14 DE= -2.50D-06 DEPred=-2.62D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 6.7125D-01 1.1041D-01 Trust test= 9.51D-01 RLast= 3.68D-02 DXMaxT set to 3.99D-01 ITU= 1 1 1 1 0 -1 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00088 0.01919 0.01985 0.02574 0.02791 Eigenvalues --- 0.04238 0.04594 0.12224 0.13481 0.14688 Eigenvalues --- 0.15999 0.16060 0.16205 0.18893 0.20986 Eigenvalues --- 0.31430 0.34420 0.36480 0.37228 0.37242 Eigenvalues --- 0.37282 0.37414 0.55936 0.82778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.74471595D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04620 0.03159 -0.20077 0.12298 Iteration 1 RMS(Cart)= 0.00129560 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04313 -0.00002 -0.00002 -0.00002 -0.00004 2.04309 R2 2.04110 0.00001 -0.00002 0.00002 0.00001 2.04110 R3 2.51983 0.00003 -0.00019 0.00031 0.00012 2.51995 R4 2.06672 0.00007 0.00001 0.00012 0.00013 2.06685 R5 2.77876 0.00012 -0.00013 0.00074 0.00061 2.77936 R6 2.06786 -0.00021 -0.00007 -0.00063 -0.00070 2.06716 R7 2.52004 -0.00015 -0.00027 0.00012 -0.00015 2.51989 R8 2.04379 -0.00017 -0.00004 -0.00052 -0.00056 2.04322 R9 2.04015 0.00023 0.00009 0.00062 0.00071 2.04086 A1 1.97652 0.00005 0.00006 0.00039 0.00046 1.97697 A2 2.15508 -0.00002 -0.00005 -0.00018 -0.00023 2.15485 A3 2.15156 -0.00002 -0.00001 -0.00021 -0.00022 2.15134 A4 2.11960 0.00005 0.00014 0.00031 0.00045 2.12005 A5 2.16674 0.00000 -0.00012 0.00009 -0.00004 2.16671 A6 1.99675 -0.00005 0.00000 -0.00039 -0.00039 1.99635 A7 1.99668 -0.00005 -0.00012 -0.00022 -0.00034 1.99634 A8 2.16771 -0.00010 -0.00006 -0.00072 -0.00078 2.16694 A9 2.11872 0.00014 0.00017 0.00094 0.00111 2.11984 A10 2.15441 0.00001 -0.00015 0.00036 0.00021 2.15462 A11 2.15184 -0.00004 0.00010 -0.00054 -0.00044 2.15139 A12 1.97692 0.00002 0.00005 0.00018 0.00023 1.97715 D1 3.13086 0.00006 0.00098 0.00025 0.00124 3.13210 D2 0.00545 0.00000 -0.00008 -0.00036 -0.00045 0.00500 D3 -0.00128 -0.00003 -0.00005 -0.00025 -0.00030 -0.00158 D4 -3.12669 -0.00008 -0.00112 -0.00087 -0.00198 -3.12867 D5 2.37599 0.00004 -0.00009 -0.00079 -0.00089 2.37510 D6 -0.77829 0.00002 -0.00032 -0.00105 -0.00136 -0.77966 D7 -0.75044 -0.00001 -0.00110 -0.00137 -0.00247 -0.75291 D8 2.37846 -0.00003 -0.00132 -0.00163 -0.00295 2.37551 D9 0.00556 -0.00003 -0.00057 -0.00030 -0.00087 0.00469 D10 -3.12890 0.00001 -0.00076 0.00046 -0.00030 -3.12921 D11 3.13361 -0.00005 -0.00080 -0.00058 -0.00139 3.13223 D12 -0.00085 -0.00001 -0.00100 0.00018 -0.00082 -0.00167 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-6.017754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.012052 -1.079100 -0.235104 2 1 0 -3.717107 -2.001799 -0.715238 3 1 0 -5.063013 -1.043351 0.011539 4 6 0 -3.166474 -0.080091 0.020230 5 1 0 -3.502227 0.843586 0.500159 6 6 0 -1.736014 -0.101740 -0.321086 7 1 0 -1.363123 0.826807 -0.763077 8 6 0 -0.931191 -1.143406 -0.108162 9 1 0 -1.263283 -2.072576 0.333888 10 1 0 0.120316 -1.139665 -0.354463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081154 0.000000 3 H 1.080106 1.805074 0.000000 4 C 1.333498 2.130040 2.127158 0.000000 5 H 2.120674 3.101545 2.497065 1.093729 0.000000 6 C 2.478502 2.773141 3.473642 1.470776 2.165085 7 H 3.305762 3.680291 4.217428 2.165204 2.484313 8 C 3.084145 2.977701 4.134766 2.478631 3.305816 9 H 2.977663 2.669630 3.949830 2.773178 3.680288 10 H 4.134535 3.949588 5.197127 3.473627 4.217403 6 7 8 9 10 6 C 0.000000 7 H 1.093894 0.000000 8 C 1.333471 2.120665 0.000000 9 H 2.129944 3.101568 1.081226 0.000000 10 H 2.127055 2.496912 1.079975 1.805131 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 1.538627 -0.477720 0.102399 2 1 0 1.213703 -1.404070 0.555384 3 1 0 2.595980 -0.457932 -0.117242 4 6 0 0.719419 0.543103 -0.152622 5 1 0 1.085144 1.469610 -0.604367 6 6 0 -0.719356 0.543053 0.152512 7 1 0 -1.085107 1.469531 0.604693 8 6 0 -1.538712 -0.477647 -0.102382 9 1 0 -1.213751 -1.403930 -0.555649 10 1 0 -2.595833 -0.457942 0.117741 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5187025 5.5927689 4.6169122 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 70.6089077792 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000009 -0.000064 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522993386E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-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 0.000063997 0.000051256 0.000004261 2 1 0.000006099 0.000012385 0.000005168 3 1 0.000001382 0.000007297 0.000009136 4 6 -0.000052601 -0.000089824 -0.000026596 5 1 0.000008755 0.000018273 0.000004221 6 6 0.000077311 0.000002588 -0.000036388 7 1 -0.000042803 -0.000034697 0.000035208 8 6 -0.000141564 -0.000002784 0.000027941 9 1 0.000019190 0.000030641 -0.000013629 10 1 0.000060234 0.000004864 -0.000009323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141564 RMS 0.000043478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102023 RMS 0.000028903 Search for a local minimum. Step number 15 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 5 7 6 9 8 10 11 12 13 14 15 DE= -7.38D-07 DEPred=-6.02D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.59D-03 DXMaxT set to 3.99D-01 ITU= 0 1 1 1 1 0 -1 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00096 0.01935 0.02060 0.02520 0.02797 Eigenvalues --- 0.04324 0.04580 0.11050 0.13316 0.13634 Eigenvalues --- 0.15977 0.16040 0.16204 0.18862 0.20872 Eigenvalues --- 0.31066 0.32185 0.35985 0.37138 0.37234 Eigenvalues --- 0.37293 0.37400 0.57611 0.80152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.70558860D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15393 -0.12628 -0.05416 0.00625 0.02026 Iteration 1 RMS(Cart)= 0.00083572 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04309 -0.00001 -0.00002 -0.00002 -0.00004 2.04304 R2 2.04110 0.00000 0.00001 0.00000 0.00001 2.04111 R3 2.51995 -0.00010 0.00000 -0.00017 -0.00017 2.51978 R4 2.06685 0.00001 0.00006 0.00000 0.00007 2.06691 R5 2.77936 -0.00003 0.00003 -0.00004 -0.00002 2.77935 R6 2.06716 -0.00006 -0.00016 -0.00007 -0.00024 2.06692 R7 2.51989 -0.00006 -0.00009 0.00005 -0.00005 2.51985 R8 2.04322 -0.00004 -0.00015 -0.00003 -0.00018 2.04304 R9 2.04086 0.00006 0.00020 0.00007 0.00028 2.04114 A1 1.97697 0.00001 0.00010 0.00005 0.00015 1.97712 A2 2.15485 -0.00001 -0.00002 -0.00003 -0.00005 2.15480 A3 2.15134 -0.00001 -0.00008 -0.00001 -0.00010 2.15124 A4 2.12005 0.00002 0.00000 0.00007 0.00007 2.12012 A5 2.16671 0.00000 0.00010 -0.00003 0.00008 2.16678 A6 1.99635 -0.00001 -0.00010 -0.00004 -0.00015 1.99620 A7 1.99634 -0.00002 -0.00009 -0.00009 -0.00018 1.99615 A8 2.16694 -0.00002 -0.00007 -0.00009 -0.00015 2.16678 A9 2.11984 0.00004 0.00015 0.00018 0.00033 2.12017 A10 2.15462 0.00001 0.00010 0.00010 0.00020 2.15481 A11 2.15139 -0.00001 -0.00012 -0.00005 -0.00016 2.15123 A12 1.97715 0.00000 0.00002 -0.00005 -0.00004 1.97712 D1 3.13210 0.00000 -0.00004 -0.00004 -0.00008 3.13202 D2 0.00500 0.00000 -0.00015 -0.00003 -0.00017 0.00483 D3 -0.00158 0.00000 -0.00016 -0.00002 -0.00019 -0.00176 D4 -3.12867 -0.00001 -0.00026 -0.00001 -0.00028 -3.12895 D5 2.37510 0.00001 0.00196 -0.00019 0.00177 2.37688 D6 -0.77966 0.00000 0.00181 -0.00037 0.00144 -0.77822 D7 -0.75291 0.00001 0.00186 -0.00017 0.00169 -0.75122 D8 2.37551 0.00000 0.00171 -0.00035 0.00135 2.37687 D9 0.00469 0.00000 -0.00034 0.00047 0.00013 0.00483 D10 -3.12921 0.00001 -0.00025 0.00057 0.00032 -3.12889 D11 3.13223 -0.00001 -0.00051 0.00028 -0.00023 3.13200 D12 -0.00167 0.00000 -0.00042 0.00038 -0.00004 -0.00172 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002120 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-5.680457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011833 -1.079231 -0.234846 2 1 0 -3.716637 -2.002169 -0.714316 3 1 0 -5.062799 -1.043433 0.011782 4 6 0 -3.166509 -0.079973 0.019883 5 1 0 -3.502421 0.844063 0.499090 6 6 0 -1.735961 -0.101594 -0.321033 7 1 0 -1.362973 0.827270 -0.761965 8 6 0 -0.931508 -1.143585 -0.108453 9 1 0 -1.263801 -2.072964 0.332766 10 1 0 0.120275 -1.139716 -0.354221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081132 0.000000 3 H 1.080110 1.805144 0.000000 4 C 1.333408 2.129912 2.127026 0.000000 5 H 2.120665 3.101496 2.496976 1.093763 0.000000 6 C 2.478466 2.773073 3.473569 1.470768 2.165006 7 H 3.305913 3.680724 4.217455 2.164975 2.483501 8 C 3.083589 2.976774 4.134254 2.478502 3.305971 9 H 2.976805 2.667919 3.949095 2.773122 3.680778 10 H 4.134275 3.949100 5.196873 3.473609 4.217517 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333446 2.120733 0.000000 9 H 2.129950 3.101553 1.081129 0.000000 10 H 2.127067 2.497062 1.080123 1.805151 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 1.538388 -0.477835 0.102253 2 1 0 1.213178 -1.404370 0.554600 3 1 0 2.595767 -0.458023 -0.117280 4 6 0 0.719453 0.543206 -0.152302 5 1 0 1.085373 1.470017 -0.603349 6 6 0 -0.719427 0.543226 0.152301 7 1 0 -1.085275 1.470081 0.603327 8 6 0 -1.538413 -0.477826 -0.102246 9 1 0 -1.213240 -1.404375 -0.554583 10 1 0 -2.595812 -0.457954 0.117245 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5147625 5.5945446 4.6172899 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 70.6107195577 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000022 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522463187E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-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 -0.000015329 -0.000018919 -0.000004200 2 1 -0.000002306 -0.000005048 -0.000001316 3 1 -0.000005988 -0.000003144 -0.000000771 4 6 0.000006583 0.000018464 0.000006197 5 1 0.000001782 0.000004786 0.000002232 6 6 0.000022960 -0.000012988 0.000002800 7 1 0.000003583 -0.000002532 -0.000000625 8 6 -0.000008582 0.000025289 -0.000003642 9 1 0.000000273 -0.000003307 -0.000000488 10 1 -0.000002975 -0.000002601 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025289 RMS 0.000009345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036494 RMS 0.000008359 Search for a local minimum. Step number 16 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 5 7 6 9 8 10 11 12 13 14 15 16 DE= -5.30D-08 DEPred=-5.68D-08 R= 9.33D-01 Trust test= 9.33D-01 RLast= 3.28D-03 DXMaxT set to 3.99D-01 ITU= 0 0 1 1 1 1 0 -1 0 -1 0 1 0 1 1 0 Eigenvalues --- 0.00094 0.01916 0.02009 0.02548 0.02782 Eigenvalues --- 0.04344 0.04648 0.11122 0.12980 0.13641 Eigenvalues --- 0.15977 0.16039 0.16317 0.18807 0.20788 Eigenvalues --- 0.29986 0.33038 0.35871 0.37108 0.37234 Eigenvalues --- 0.37374 0.37407 0.63943 0.79289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.09742119D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79800 0.24760 -0.04564 -0.01015 0.01019 Iteration 1 RMS(Cart)= 0.00013151 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00000 0.00001 2.04305 R2 2.04111 0.00001 0.00000 0.00001 0.00001 2.04112 R3 2.51978 0.00004 0.00005 0.00000 0.00005 2.51982 R4 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R5 2.77935 0.00002 0.00002 0.00002 0.00003 2.77938 R6 2.06692 0.00000 0.00001 0.00000 0.00000 2.06693 R7 2.51985 -0.00002 0.00000 -0.00004 -0.00004 2.51981 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04114 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.97712 -0.00001 -0.00001 -0.00002 -0.00003 1.97709 A2 2.15480 0.00000 0.00001 0.00001 0.00002 2.15482 A3 2.15124 0.00000 0.00000 0.00002 0.00001 2.15125 A4 2.12012 0.00000 -0.00002 0.00003 0.00000 2.12013 A5 2.16678 0.00000 0.00002 0.00000 0.00002 2.16680 A6 1.99620 -0.00001 0.00000 -0.00003 -0.00002 1.99618 A7 1.99615 0.00000 0.00002 -0.00001 0.00001 1.99617 A8 2.16678 0.00000 0.00002 0.00000 0.00002 2.16680 A9 2.12017 -0.00001 -0.00004 0.00000 -0.00003 2.12014 A10 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A11 2.15123 0.00000 -0.00001 0.00002 0.00002 2.15125 A12 1.97712 0.00000 0.00001 -0.00003 -0.00002 1.97709 D1 3.13202 0.00000 -0.00001 0.00002 0.00002 3.13203 D2 0.00483 0.00000 -0.00001 0.00001 0.00000 0.00484 D3 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 D4 -3.12895 0.00000 0.00000 0.00001 0.00001 -3.12894 D5 2.37688 0.00000 0.00026 -0.00003 0.00022 2.37710 D6 -0.77822 0.00000 0.00029 -0.00004 0.00025 -0.77797 D7 -0.75122 0.00000 0.00026 -0.00004 0.00021 -0.75101 D8 2.37687 0.00000 0.00029 -0.00005 0.00024 2.37710 D9 0.00483 0.00000 -0.00008 0.00009 0.00001 0.00484 D10 -3.12889 0.00000 -0.00008 0.00003 -0.00005 -3.12894 D11 3.13200 0.00000 -0.00005 0.00009 0.00004 3.13204 D12 -0.00172 0.00000 -0.00005 0.00002 -0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.453460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -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) 113.2806 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4612 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2569 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4739 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1474 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3741 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3711 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1475 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4767 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4617 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2565 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2805 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4513 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2769 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.101 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2754 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.185 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5885 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0419 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1845 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2765 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.272 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4503 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011833 -1.079231 -0.234846 2 1 0 -3.716637 -2.002169 -0.714316 3 1 0 -5.062799 -1.043433 0.011782 4 6 0 -3.166509 -0.079973 0.019883 5 1 0 -3.502421 0.844063 0.499090 6 6 0 -1.735961 -0.101594 -0.321033 7 1 0 -1.362973 0.827270 -0.761965 8 6 0 -0.931508 -1.143585 -0.108453 9 1 0 -1.263801 -2.072964 0.332766 10 1 0 0.120275 -1.139716 -0.354221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081132 0.000000 3 H 1.080110 1.805144 0.000000 4 C 1.333408 2.129912 2.127026 0.000000 5 H 2.120665 3.101496 2.496976 1.093763 0.000000 6 C 2.478466 2.773073 3.473569 1.470768 2.165006 7 H 3.305913 3.680724 4.217455 2.164975 2.483501 8 C 3.083589 2.976774 4.134254 2.478502 3.305971 9 H 2.976805 2.667919 3.949095 2.773122 3.680778 10 H 4.134275 3.949100 5.196873 3.473609 4.217517 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333446 2.120733 0.000000 9 H 2.129950 3.101553 1.081129 0.000000 10 H 2.127067 2.497062 1.080123 1.805151 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 1.538388 -0.477835 0.102253 2 1 0 1.213178 -1.404370 0.554600 3 1 0 2.595767 -0.458023 -0.117280 4 6 0 0.719453 0.543206 -0.152302 5 1 0 1.085373 1.470017 -0.603349 6 6 0 -0.719427 0.543226 0.152301 7 1 0 -1.085275 1.470081 0.603327 8 6 0 -1.538413 -0.477826 -0.102246 9 1 0 -1.213240 -1.404375 -0.554583 10 1 0 -2.595812 -0.457954 0.117245 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5147625 5.5945446 4.6172899 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36786 -0.47755 0.37312 0.22776 0.04132 2 1PX -0.11687 0.02855 0.10602 0.12949 0.34818 3 1PY 0.10339 -0.09705 -0.13104 -0.29623 0.14090 4 1PZ -0.02204 0.02765 0.01883 0.11768 -0.09467 5 2 H 1S 0.14538 -0.17414 0.22755 0.26518 -0.14756 6 3 H 1S 0.12217 -0.21093 0.22886 0.17463 0.25331 7 4 C 1S 0.50843 -0.32399 -0.28404 -0.30964 -0.00228 8 1PX -0.05418 -0.22632 0.23244 -0.14598 0.29116 9 1PY -0.08925 0.10312 -0.23131 -0.13396 0.30506 10 1PZ 0.03972 -0.01370 0.01213 0.12959 -0.11794 11 5 H 1S 0.18137 -0.13797 -0.19872 -0.27757 0.26568 12 6 C 1S 0.50836 0.32411 -0.28403 0.30965 -0.00224 13 1PX 0.05423 -0.22630 -0.23245 -0.14594 -0.29116 14 1PY -0.08923 -0.10313 -0.23131 0.13394 0.30506 15 1PZ -0.03972 -0.01371 -0.01213 0.12958 0.11792 16 7 H 1S 0.18134 0.13801 -0.19873 0.27755 0.26568 17 8 C 1S 0.36776 0.47762 0.37313 -0.22775 0.04131 18 1PX 0.11686 0.02859 -0.10602 0.12951 -0.34812 19 1PY 0.10336 0.09707 -0.13103 0.29620 0.14094 20 1PZ 0.02203 0.02765 -0.01883 0.11766 0.09466 21 9 H 1S 0.14534 0.17418 0.22756 -0.26516 -0.14756 22 10 H 1S 0.12213 0.21095 0.22887 -0.17463 0.25328 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01896 -0.01251 0.01537 0.00804 -0.04585 2 1PX -0.15642 0.44841 0.19216 -0.31085 0.14295 3 1PY 0.40266 -0.07150 0.38441 -0.11573 0.06716 4 1PZ -0.16571 -0.15124 -0.08615 0.12742 0.42742 5 2 H 1S -0.27099 -0.09246 -0.31054 0.21708 0.04651 6 3 H 1S -0.09522 0.32548 0.17136 -0.27260 0.01838 7 4 C 1S 0.00865 -0.05360 -0.08177 -0.05076 0.02544 8 1PX 0.31051 -0.04408 0.06037 0.40071 0.08553 9 1PY -0.30629 0.24130 -0.20669 0.14848 0.32684 10 1PZ 0.00016 -0.24783 0.25008 -0.11118 0.38973 11 5 H 1S -0.11287 0.17836 -0.25737 0.23393 0.14542 12 6 C 1S 0.00867 0.05361 0.08176 -0.05076 -0.02543 13 1PX -0.31054 -0.04404 0.06034 -0.40070 0.08556 14 1PY -0.30630 -0.24132 0.20669 0.14844 -0.32683 15 1PZ -0.00018 -0.24783 0.25008 0.11121 0.38966 16 7 H 1S -0.11289 -0.17837 0.25738 0.23390 -0.14546 17 8 C 1S -0.01896 0.01251 -0.01537 0.00805 0.04586 18 1PX 0.15645 0.44845 0.19218 0.31085 0.14289 19 1PY 0.40269 0.07144 -0.38441 -0.11572 -0.06712 20 1PZ 0.16571 -0.15124 -0.08615 -0.12734 0.42736 21 9 H 1S -0.27100 0.09249 0.31054 0.21704 -0.04654 22 10 H 1S -0.09523 -0.32550 -0.17139 -0.27259 -0.01835 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.02271 0.02399 0.03303 0.00369 -0.08189 2 1PX -0.07058 0.07673 -0.10639 0.13603 0.01764 3 1PY -0.23484 0.23127 -0.13216 0.00090 -0.29745 4 1PZ -0.49365 0.48048 -0.40996 -0.03069 0.09045 5 2 H 1S 0.00858 0.00158 0.00259 0.09531 -0.25143 6 3 H 1S 0.01038 -0.00734 -0.01033 -0.21662 0.08776 7 4 C 1S 0.00548 -0.00902 -0.00688 -0.27189 -0.03603 8 1PX -0.07226 -0.08610 0.09148 0.57613 0.04523 9 1PY -0.11067 -0.16876 0.21624 0.02100 -0.35059 10 1PZ -0.41742 -0.41340 0.49316 -0.12138 0.20132 11 5 H 1S 0.06058 -0.04698 -0.06011 -0.05917 0.39834 12 6 C 1S 0.00548 0.00902 -0.00689 0.27188 -0.03598 13 1PX 0.07227 -0.08610 -0.09147 0.57613 -0.04529 14 1PY -0.11070 0.16877 0.21622 -0.02105 -0.35058 15 1PZ 0.41749 -0.41345 -0.49312 -0.12141 -0.20129 16 7 H 1S 0.06057 0.04698 -0.06011 0.05921 0.39825 17 8 C 1S -0.02269 -0.02398 0.03304 -0.00370 -0.08192 18 1PX 0.07057 0.07672 0.10637 0.13603 -0.01769 19 1PY -0.23486 -0.23129 -0.13213 -0.00092 -0.29745 20 1PZ 0.49372 0.48053 0.40991 -0.03068 -0.09044 21 9 H 1S 0.00857 -0.00158 0.00259 -0.09532 -0.25138 22 10 H 1S 0.01038 0.00734 -0.01034 0.21662 0.08774 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 -0.07943 0.19027 -0.09247 0.17611 0.40794 2 1PX 0.07965 -0.22629 0.44274 0.37020 0.12046 3 1PY 0.18257 0.36073 -0.12709 0.07831 0.09223 4 1PZ -0.10783 -0.11599 -0.04461 -0.10375 -0.05689 5 2 H 1S 0.30245 0.13366 0.13400 0.08388 -0.15094 6 3 H 1S -0.04503 0.02340 -0.34989 -0.45838 -0.39429 7 4 C 1S 0.24503 -0.39060 0.26684 0.04363 -0.23182 8 1PX -0.04810 -0.15151 0.17614 -0.22170 -0.20580 9 1PY 0.29879 0.22501 -0.14670 -0.12035 0.03880 10 1PZ -0.07870 -0.03269 0.04456 0.08820 0.00892 11 5 H 1S -0.43695 0.15044 -0.10903 0.14874 0.18404 12 6 C 1S -0.24516 0.39124 0.26593 -0.04200 -0.23196 13 1PX -0.04803 -0.15195 -0.17584 -0.22313 0.20423 14 1PY -0.29880 -0.22529 -0.14636 0.12010 0.03964 15 1PZ -0.07872 -0.03275 -0.04452 0.08826 -0.00829 16 7 H 1S 0.43708 -0.15077 -0.10853 -0.15004 0.18286 17 8 C 1S 0.07947 -0.19059 -0.09205 -0.17888 0.40676 18 1PX 0.07980 -0.22717 -0.44228 0.37101 -0.11798 19 1PY -0.18255 -0.36100 -0.12639 -0.07901 0.09154 20 1PZ -0.10785 -0.11591 0.04481 -0.10414 0.05611 21 9 H 1S -0.30253 -0.13331 0.13419 -0.08289 -0.15168 22 10 H 1S 0.04515 -0.02399 -0.34984 0.46106 -0.39120 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20149 -0.37806 2 1PX 0.07847 0.06681 3 1PY 0.30191 0.14903 4 1PZ -0.14620 -0.06873 5 2 H 1S 0.42498 0.40847 6 3 H 1S 0.02444 0.16871 7 4 C 1S -0.17914 -0.01331 8 1PX -0.11236 0.02094 9 1PY -0.15714 -0.28338 10 1PZ 0.10941 0.08056 11 5 H 1S 0.27960 0.20738 12 6 C 1S -0.17913 0.01341 13 1PX 0.11231 0.02088 14 1PY -0.15711 0.28336 15 1PZ -0.10938 0.08056 16 7 H 1S 0.27955 -0.20744 17 8 C 1S -0.20151 0.37793 18 1PX -0.07842 0.06682 19 1PY 0.30190 -0.14908 20 1PZ 0.14618 -0.06876 21 9 H 1S 0.42496 -0.40845 22 10 H 1S 0.02448 -0.16861 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09644 3 1PY -0.05134 0.04586 1.06593 4 1PZ 0.00990 -0.02897 -0.02953 1.04956 5 2 H 1S 0.55356 -0.27012 -0.68625 0.34077 0.84622 6 3 H 1S 0.55679 0.79036 0.04336 -0.17572 -0.00048 7 4 C 1S 0.32541 -0.32349 0.38963 -0.09264 0.00429 8 1PX 0.30039 -0.11397 0.39580 0.05573 -0.01144 9 1PY -0.39591 0.40498 -0.19107 0.40227 0.01451 10 1PZ 0.09596 0.05720 0.39967 0.79954 -0.00338 11 5 H 1S -0.00798 0.00465 -0.02166 0.01318 0.08890 12 6 C 1S -0.00453 0.01839 0.00050 -0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 0.00264 -0.02848 14 1PY 0.00785 0.00177 -0.01071 -0.03009 0.00013 15 1PZ 0.00458 -0.02116 0.01217 -0.01012 0.00393 16 7 H 1S 0.03269 -0.04104 0.00358 -0.07035 0.00638 17 8 C 1S -0.01060 0.01277 0.01820 0.03164 0.00229 18 1PX -0.01277 0.00769 -0.00471 -0.00009 0.00958 19 1PY 0.01820 0.00472 0.04771 0.09508 -0.00111 20 1PZ -0.03164 -0.00010 -0.09509 -0.13929 0.00728 21 9 H 1S 0.00229 -0.00957 -0.00111 -0.00728 0.01502 22 10 H 1S 0.00386 -0.00206 -0.00700 -0.01000 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01423 1.10585 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00991 0.05837 0.02666 1.03798 10 1PZ -0.00283 -0.02513 -0.00894 -0.03115 0.99013 11 5 H 1S -0.02232 0.56274 0.27286 0.68029 -0.32765 12 6 C 1S 0.05261 0.26147 -0.46084 -0.02297 0.10661 13 1PX 0.07809 0.46084 -0.63708 -0.02239 0.18308 14 1PY -0.00600 -0.02299 0.02242 0.09257 -0.01957 15 1PZ -0.01770 -0.10661 0.18308 0.01956 0.18108 16 7 H 1S -0.01135 -0.02063 0.02969 0.01342 0.01623 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 -0.00458 18 1PX 0.00206 -0.01839 0.02878 -0.00177 -0.02116 19 1PY -0.00700 0.00050 0.00663 -0.01071 -0.01217 20 1PZ 0.01000 0.01514 0.00265 0.03009 -0.01012 21 9 H 1S -0.00279 -0.01915 0.02848 0.00012 -0.00393 22 10 H 1S 0.00861 0.05261 -0.07809 -0.00600 0.01770 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05837 -0.02666 1.03797 15 1PZ -0.01623 0.02512 -0.00894 0.03115 0.99013 16 7 H 1S -0.00239 0.56275 -0.27284 0.68031 0.32764 17 8 C 1S 0.03270 0.32541 -0.30039 -0.39590 -0.09594 18 1PX 0.04104 0.32350 -0.11401 -0.40497 0.05718 19 1PY 0.00359 0.38962 -0.39581 -0.19107 -0.39965 20 1PZ 0.07035 0.09264 0.05572 -0.40225 0.79956 21 9 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 22 10 H 1S -0.01135 -0.01424 -0.00119 0.00992 0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03934 1.09643 19 1PY -0.02167 -0.05134 -0.04586 1.06592 20 1PZ -0.01318 -0.00989 -0.02897 0.02953 1.04956 21 9 H 1S 0.08890 0.55357 0.27009 -0.68626 -0.34076 22 10 H 1S -0.02232 0.55679 -0.79036 0.04341 0.17570 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.85116 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.09643 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 1.09644 3 1PY 1.06593 4 1PZ 1.04956 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09643 19 1PY 1.06592 20 1PZ 1.04956 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 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846219 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112725 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112720 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 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331123 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 -0.331128 2 H 0.153781 3 H 0.148838 4 C -0.112725 5 H 0.141230 6 C -0.112720 7 H 0.141229 8 C -0.331123 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 -0.028509 4 C 0.028505 6 C 0.028510 8 C -0.028506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061071955773D+01 E-N=-1.143418240315D+02 KE=-1.311232751527D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034313 -1.013622 2 O -0.942012 -0.919939 3 O -0.802818 -0.789238 4 O -0.683121 -0.673578 5 O -0.614227 -0.577712 6 O -0.544814 -0.475382 7 O -0.536719 -0.498305 8 O -0.471853 -0.460865 9 O -0.434988 -0.423349 10 O -0.413322 -0.383742 11 O -0.359003 -0.340431 12 V 0.019440 -0.241449 13 V 0.063590 -0.213474 14 V 0.159983 -0.164495 15 V 0.195747 -0.190140 16 V 0.210839 -0.215657 17 V 0.214464 -0.145256 18 V 0.217530 -0.160816 19 V 0.232870 -0.178397 20 V 0.233340 -0.205538 21 V 0.235900 -0.192310 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311232751527D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C4H6|MWC14|01-Nov-2016|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-4.0118330435,-1.0792311226,-0.234846 4357|H,-3.7166369633,-2.0021689302,-0.7143157064|H,-5.0627994145,-1.04 34329313,0.011781816|C,-3.1665090063,-0.0799726759,0.0198825013|H,-3.5 024211999,0.8440626416,0.4990897227|C,-1.7359608838,-0.1015942822,-0.3 210326299|H,-1.3629732273,0.8272699864,-0.7619650413|C,-0.9315077904,- 1.1435847597,-0.1084533562|H,-1.2638014748,-2.0729644497,0.3327655735| H,0.1202754338,-1.1397164864,-0.3542214542||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0464522|RMSD=6.807e-009|RMSF=9.345e-006|Dipole=0.0011269 ,0.0561624,0.0011769|PG=C01 [X(C4H6)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:38:43 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0118330435,-1.0792311226,-0.2348464357 H,0,-3.7166369633,-2.0021689302,-0.7143157064 H,0,-5.0627994145,-1.0434329313,0.011781816 C,0,-3.1665090063,-0.0799726759,0.0198825013 H,0,-3.5024211999,0.8440626416,0.4990897227 C,0,-1.7359608838,-0.1015942822,-0.3210326299 H,0,-1.3629732273,0.8272699864,-0.7619650413 C,0,-0.9315077904,-1.1435847597,-0.1084533562 H,0,-1.2638014748,-2.0729644497,0.3327655735 H,0,0.1202754338,-1.1397164864,-0.3542214542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 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) 113.2806 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4612 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2569 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4739 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1474 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3741 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3711 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1475 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4767 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4617 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2565 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2805 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4513 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2769 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.101 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2754 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.185 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.5885 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.0419 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1845 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2765 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.272 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4503 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.0983 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 -4.011833 -1.079231 -0.234846 2 1 0 -3.716637 -2.002169 -0.714316 3 1 0 -5.062799 -1.043433 0.011782 4 6 0 -3.166509 -0.079973 0.019883 5 1 0 -3.502421 0.844063 0.499090 6 6 0 -1.735961 -0.101594 -0.321033 7 1 0 -1.362973 0.827270 -0.761965 8 6 0 -0.931508 -1.143585 -0.108453 9 1 0 -1.263801 -2.072964 0.332766 10 1 0 0.120275 -1.139716 -0.354221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081132 0.000000 3 H 1.080110 1.805144 0.000000 4 C 1.333408 2.129912 2.127026 0.000000 5 H 2.120665 3.101496 2.496976 1.093763 0.000000 6 C 2.478466 2.773073 3.473569 1.470768 2.165006 7 H 3.305913 3.680724 4.217455 2.164975 2.483501 8 C 3.083589 2.976774 4.134254 2.478502 3.305971 9 H 2.976805 2.667919 3.949095 2.773122 3.680778 10 H 4.134275 3.949100 5.196873 3.473609 4.217517 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333446 2.120733 0.000000 9 H 2.129950 3.101553 1.081129 0.000000 10 H 2.127067 2.497062 1.080123 1.805151 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 1.538388 -0.477835 0.102253 2 1 0 1.213178 -1.404370 0.554600 3 1 0 2.595767 -0.458023 -0.117280 4 6 0 0.719453 0.543206 -0.152302 5 1 0 1.085373 1.470017 -0.603349 6 6 0 -0.719427 0.543226 0.152301 7 1 0 -1.085275 1.470081 0.603327 8 6 0 -1.538413 -0.477826 -0.102246 9 1 0 -1.213240 -1.404375 -0.554583 10 1 0 -2.595812 -0.457954 0.117245 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5147625 5.5945446 4.6172899 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907131472509 -0.902977499851 0.193229753629 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 2.292574197145 -2.653874206506 1.048041952238 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 4.905288169015 -0.865538140853 -0.221626412077 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 1.359569661415 1.026510911135 -0.287808814661 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 2.051057777444 2.777928657565 -1.140163568733 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 -1.359519395167 1.026547861576 0.287807536659 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 -2.050872560706 2.778050576171 1.140122682504 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 -2.907178652340 -0.902960408993 -0.193216025792 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 -2.292691870316 -2.653884514915 -1.048010541469 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 -4.905374231090 -0.865407554666 0.221561188526 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 70.6107195577 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\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\butadiene-opt newnew jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522463188E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-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=6.74D-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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36786 -0.47755 0.37312 0.22776 0.04132 2 1PX -0.11687 0.02855 0.10602 0.12949 0.34818 3 1PY 0.10339 -0.09705 -0.13104 -0.29623 0.14090 4 1PZ -0.02204 0.02765 0.01883 0.11768 -0.09467 5 2 H 1S 0.14538 -0.17414 0.22755 0.26518 -0.14756 6 3 H 1S 0.12217 -0.21093 0.22886 0.17463 0.25331 7 4 C 1S 0.50843 -0.32399 -0.28404 -0.30964 -0.00228 8 1PX -0.05418 -0.22632 0.23244 -0.14598 0.29116 9 1PY -0.08925 0.10312 -0.23131 -0.13396 0.30506 10 1PZ 0.03972 -0.01370 0.01213 0.12959 -0.11794 11 5 H 1S 0.18137 -0.13797 -0.19872 -0.27757 0.26568 12 6 C 1S 0.50836 0.32411 -0.28403 0.30965 -0.00224 13 1PX 0.05423 -0.22630 -0.23245 -0.14594 -0.29116 14 1PY -0.08923 -0.10313 -0.23131 0.13394 0.30506 15 1PZ -0.03972 -0.01371 -0.01213 0.12958 0.11792 16 7 H 1S 0.18134 0.13801 -0.19873 0.27755 0.26568 17 8 C 1S 0.36776 0.47762 0.37313 -0.22775 0.04131 18 1PX 0.11686 0.02859 -0.10602 0.12951 -0.34812 19 1PY 0.10336 0.09707 -0.13103 0.29620 0.14094 20 1PZ 0.02203 0.02765 -0.01883 0.11766 0.09466 21 9 H 1S 0.14534 0.17418 0.22756 -0.26516 -0.14756 22 10 H 1S 0.12213 0.21095 0.22887 -0.17463 0.25328 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01896 -0.01251 0.01537 0.00804 -0.04585 2 1PX -0.15642 0.44841 0.19216 -0.31085 0.14295 3 1PY 0.40266 -0.07150 0.38441 -0.11573 0.06716 4 1PZ -0.16571 -0.15124 -0.08615 0.12742 0.42742 5 2 H 1S -0.27099 -0.09246 -0.31054 0.21708 0.04651 6 3 H 1S -0.09522 0.32548 0.17136 -0.27260 0.01838 7 4 C 1S 0.00865 -0.05360 -0.08177 -0.05076 0.02544 8 1PX 0.31051 -0.04408 0.06037 0.40071 0.08553 9 1PY -0.30629 0.24130 -0.20669 0.14848 0.32684 10 1PZ 0.00016 -0.24783 0.25008 -0.11118 0.38973 11 5 H 1S -0.11287 0.17836 -0.25737 0.23393 0.14542 12 6 C 1S 0.00867 0.05361 0.08176 -0.05076 -0.02543 13 1PX -0.31054 -0.04404 0.06034 -0.40070 0.08556 14 1PY -0.30630 -0.24132 0.20669 0.14844 -0.32683 15 1PZ -0.00018 -0.24783 0.25008 0.11121 0.38966 16 7 H 1S -0.11289 -0.17837 0.25738 0.23390 -0.14546 17 8 C 1S -0.01896 0.01251 -0.01537 0.00805 0.04586 18 1PX 0.15645 0.44845 0.19218 0.31085 0.14289 19 1PY 0.40269 0.07144 -0.38441 -0.11572 -0.06712 20 1PZ 0.16571 -0.15124 -0.08615 -0.12734 0.42736 21 9 H 1S -0.27100 0.09249 0.31054 0.21704 -0.04654 22 10 H 1S -0.09523 -0.32550 -0.17139 -0.27259 -0.01835 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.02271 0.02399 0.03303 0.00369 -0.08189 2 1PX -0.07058 0.07673 -0.10639 0.13603 0.01764 3 1PY -0.23484 0.23127 -0.13216 0.00090 -0.29745 4 1PZ -0.49365 0.48048 -0.40996 -0.03069 0.09045 5 2 H 1S 0.00858 0.00158 0.00259 0.09531 -0.25143 6 3 H 1S 0.01038 -0.00734 -0.01033 -0.21662 0.08776 7 4 C 1S 0.00548 -0.00902 -0.00688 -0.27189 -0.03603 8 1PX -0.07226 -0.08610 0.09148 0.57613 0.04523 9 1PY -0.11067 -0.16876 0.21624 0.02100 -0.35059 10 1PZ -0.41742 -0.41340 0.49316 -0.12138 0.20132 11 5 H 1S 0.06058 -0.04698 -0.06011 -0.05917 0.39834 12 6 C 1S 0.00548 0.00902 -0.00689 0.27188 -0.03598 13 1PX 0.07227 -0.08610 -0.09147 0.57613 -0.04529 14 1PY -0.11070 0.16877 0.21622 -0.02105 -0.35058 15 1PZ 0.41749 -0.41345 -0.49312 -0.12141 -0.20129 16 7 H 1S 0.06057 0.04698 -0.06011 0.05921 0.39825 17 8 C 1S -0.02269 -0.02398 0.03304 -0.00370 -0.08192 18 1PX 0.07057 0.07672 0.10637 0.13603 -0.01769 19 1PY -0.23486 -0.23129 -0.13213 -0.00092 -0.29745 20 1PZ 0.49372 0.48053 0.40991 -0.03068 -0.09044 21 9 H 1S 0.00857 -0.00158 0.00259 -0.09532 -0.25138 22 10 H 1S 0.01038 0.00734 -0.01034 0.21662 0.08774 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 -0.07943 0.19027 -0.09247 0.17610 0.40794 2 1PX 0.07965 -0.22629 0.44274 0.37020 0.12046 3 1PY 0.18257 0.36073 -0.12709 0.07831 0.09223 4 1PZ -0.10783 -0.11599 -0.04461 -0.10375 -0.05689 5 2 H 1S 0.30245 0.13366 0.13400 0.08388 -0.15094 6 3 H 1S -0.04503 0.02340 -0.34989 -0.45838 -0.39429 7 4 C 1S 0.24503 -0.39060 0.26684 0.04363 -0.23182 8 1PX -0.04810 -0.15151 0.17614 -0.22170 -0.20580 9 1PY 0.29879 0.22501 -0.14670 -0.12035 0.03879 10 1PZ -0.07870 -0.03269 0.04456 0.08820 0.00892 11 5 H 1S -0.43695 0.15044 -0.10903 0.14873 0.18404 12 6 C 1S -0.24516 0.39124 0.26593 -0.04200 -0.23196 13 1PX -0.04803 -0.15195 -0.17584 -0.22313 0.20423 14 1PY -0.29880 -0.22529 -0.14636 0.12010 0.03964 15 1PZ -0.07872 -0.03275 -0.04452 0.08826 -0.00829 16 7 H 1S 0.43708 -0.15077 -0.10853 -0.15004 0.18286 17 8 C 1S 0.07947 -0.19059 -0.09205 -0.17888 0.40676 18 1PX 0.07980 -0.22717 -0.44228 0.37101 -0.11798 19 1PY -0.18255 -0.36100 -0.12639 -0.07901 0.09154 20 1PZ -0.10785 -0.11591 0.04481 -0.10414 0.05611 21 9 H 1S -0.30253 -0.13331 0.13419 -0.08289 -0.15168 22 10 H 1S 0.04515 -0.02399 -0.34984 0.46106 -0.39120 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20149 -0.37806 2 1PX 0.07847 0.06681 3 1PY 0.30191 0.14903 4 1PZ -0.14620 -0.06873 5 2 H 1S 0.42498 0.40847 6 3 H 1S 0.02444 0.16871 7 4 C 1S -0.17914 -0.01331 8 1PX -0.11236 0.02094 9 1PY -0.15714 -0.28338 10 1PZ 0.10941 0.08056 11 5 H 1S 0.27960 0.20738 12 6 C 1S -0.17913 0.01341 13 1PX 0.11231 0.02088 14 1PY -0.15711 0.28336 15 1PZ -0.10938 0.08056 16 7 H 1S 0.27955 -0.20744 17 8 C 1S -0.20151 0.37793 18 1PX -0.07842 0.06682 19 1PY 0.30190 -0.14908 20 1PZ 0.14618 -0.06876 21 9 H 1S 0.42496 -0.40845 22 10 H 1S 0.02448 -0.16861 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09644 3 1PY -0.05134 0.04586 1.06593 4 1PZ 0.00990 -0.02897 -0.02953 1.04956 5 2 H 1S 0.55356 -0.27012 -0.68625 0.34077 0.84622 6 3 H 1S 0.55679 0.79036 0.04336 -0.17572 -0.00048 7 4 C 1S 0.32541 -0.32349 0.38963 -0.09264 0.00429 8 1PX 0.30039 -0.11397 0.39580 0.05573 -0.01144 9 1PY -0.39591 0.40498 -0.19107 0.40227 0.01451 10 1PZ 0.09596 0.05720 0.39967 0.79954 -0.00338 11 5 H 1S -0.00798 0.00465 -0.02166 0.01318 0.08890 12 6 C 1S -0.00453 0.01839 0.00050 -0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 0.00264 -0.02848 14 1PY 0.00785 0.00177 -0.01071 -0.03009 0.00013 15 1PZ 0.00458 -0.02116 0.01217 -0.01012 0.00393 16 7 H 1S 0.03269 -0.04104 0.00358 -0.07035 0.00638 17 8 C 1S -0.01060 0.01277 0.01820 0.03164 0.00229 18 1PX -0.01277 0.00769 -0.00471 -0.00009 0.00958 19 1PY 0.01820 0.00472 0.04771 0.09508 -0.00111 20 1PZ -0.03164 -0.00010 -0.09509 -0.13929 0.00728 21 9 H 1S 0.00229 -0.00957 -0.00111 -0.00728 0.01502 22 10 H 1S 0.00386 -0.00206 -0.00700 -0.01000 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01423 1.10585 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00991 0.05837 0.02666 1.03798 10 1PZ -0.00283 -0.02513 -0.00894 -0.03115 0.99013 11 5 H 1S -0.02232 0.56274 0.27286 0.68029 -0.32765 12 6 C 1S 0.05261 0.26147 -0.46084 -0.02297 0.10661 13 1PX 0.07809 0.46084 -0.63708 -0.02239 0.18308 14 1PY -0.00600 -0.02299 0.02242 0.09257 -0.01957 15 1PZ -0.01770 -0.10661 0.18308 0.01956 0.18108 16 7 H 1S -0.01135 -0.02063 0.02969 0.01342 0.01623 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 -0.00458 18 1PX 0.00206 -0.01839 0.02878 -0.00177 -0.02116 19 1PY -0.00700 0.00050 0.00663 -0.01071 -0.01217 20 1PZ 0.01000 0.01514 0.00265 0.03009 -0.01012 21 9 H 1S -0.00279 -0.01915 0.02848 0.00012 -0.00393 22 10 H 1S 0.00861 0.05261 -0.07809 -0.00600 0.01770 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05837 -0.02666 1.03797 15 1PZ -0.01623 0.02512 -0.00894 0.03115 0.99013 16 7 H 1S -0.00239 0.56275 -0.27284 0.68031 0.32764 17 8 C 1S 0.03270 0.32541 -0.30039 -0.39590 -0.09594 18 1PX 0.04104 0.32350 -0.11401 -0.40497 0.05718 19 1PY 0.00359 0.38962 -0.39581 -0.19107 -0.39965 20 1PZ 0.07035 0.09264 0.05572 -0.40225 0.79956 21 9 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 22 10 H 1S -0.01135 -0.01424 -0.00119 0.00992 0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03934 1.09643 19 1PY -0.02167 -0.05134 -0.04586 1.06592 20 1PZ -0.01318 -0.00989 -0.02897 0.02953 1.04956 21 9 H 1S 0.08890 0.55357 0.27009 -0.68626 -0.34076 22 10 H 1S -0.02232 0.55679 -0.79036 0.04341 0.17570 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.85116 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.09643 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 1.09644 3 1PY 1.06593 4 1PZ 1.04956 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09643 19 1PY 1.06592 20 1PZ 1.04956 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 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846219 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112725 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112720 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 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331123 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 -0.331128 2 H 0.153781 3 H 0.148838 4 C -0.112725 5 H 0.141230 6 C -0.112720 7 H 0.141229 8 C -0.331123 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 -0.028509 4 C 0.028505 6 C 0.028510 8 C -0.028506 APT charges: 1 1 C -0.427443 2 H 0.168153 3 H 0.195531 4 C -0.085383 5 H 0.149131 6 C -0.085380 7 H 0.149130 8 C -0.427437 9 H 0.168152 10 H 0.195529 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063759 4 C 0.063748 6 C 0.063750 8 C -0.063756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061071955773D+01 E-N=-1.143418240299D+02 KE=-1.311232751550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034313 -1.013622 2 O -0.942012 -0.919939 3 O -0.802818 -0.789238 4 O -0.683121 -0.673578 5 O -0.614227 -0.577712 6 O -0.544814 -0.475382 7 O -0.536719 -0.498305 8 O -0.471853 -0.460865 9 O -0.434988 -0.423349 10 O -0.413322 -0.383742 11 O -0.359003 -0.340431 12 V 0.019440 -0.241449 13 V 0.063590 -0.213474 14 V 0.159983 -0.164495 15 V 0.195747 -0.190140 16 V 0.210839 -0.215657 17 V 0.214464 -0.145256 18 V 0.217530 -0.160816 19 V 0.232870 -0.178397 20 V 0.233340 -0.205538 21 V 0.235900 -0.192310 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311232751550D+01 Exact polarizability: 50.204 0.001 36.603 3.205 0.000 11.228 Approx polarizability: 30.368 0.001 29.168 1.595 0.000 7.189 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 --- -4.5390 -2.4775 -0.2374 0.1532 0.2378 2.8204 Low frequencies --- 77.8409 281.9591 431.3248 Diagonal vibrational polarizability: 1.8277764 2.9986866 5.6198209 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 -- 77.8399 281.9590 431.3248 Red. masses -- 1.6803 2.2350 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1996 0.7314 7.4250 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 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 3 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 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 0.24 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 -0.24 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 -- 601.6997 675.1969 915.4092 Red. masses -- 1.7108 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8408 0.5700 5.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 0.02 -0.02 0.00 0.12 0.01 -0.03 2 1 -0.27 0.24 0.28 0.15 0.12 0.36 -0.36 0.16 0.02 3 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 0.14 -0.52 0.16 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 -0.27 -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 -- 935.3322 972.9617 1038.6901 Red. masses -- 1.1660 1.3854 1.5462 Frc consts -- 0.6010 0.7727 0.9828 IR Inten -- 28.9884 4.7927 38.7543 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 -0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 -0.20 -0.09 3 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 -0.12 0.42 -0.20 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 -- 1045.1538 1046.8493 1136.8907 Red. masses -- 1.3422 1.3380 1.6111 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.1056 134.7875 0.0668 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 -0.20 -0.46 0.13 0.17 0.46 0.27 -0.12 0.00 3 1 -0.09 -0.18 -0.43 0.07 0.21 0.41 0.04 0.04 0.01 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 -- 1259.3567 1285.9686 1328.6417 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3137 0.2111 10.9208 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 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 3 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 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 -- 1350.5245 1778.4245 1789.4764 Red. masses -- 1.2727 8.4044 9.0936 Frc consts -- 1.3676 15.6613 17.1568 IR Inten -- 24.4776 2.3352 0.9387 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 0.42 -0.12 -0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 3 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 4 6 -0.08 0.00 0.02 0.26 -0.33 0.07 -0.38 0.29 -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 -0.28 -0.07 9 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 0.10 -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 -- 2721.5837 2723.6216 2746.5687 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7346 4.8129 IR Inten -- 34.3529 0.0499 73.6818 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 -0.11 -0.38 0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 3 1 -0.38 0.02 0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 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 0.39 0.18 -0.11 0.38 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 -- 2752.6338 2784.5718 2790.6070 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3343 140.9046 74.7541 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 0.05 0.20 -0.09 0.15 0.42 -0.21 -0.15 -0.43 0.21 3 1 0.24 -0.01 -0.05 -0.49 -0.01 0.10 0.49 0.01 -0.10 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 0.52 0.25 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 0.03 0.01 9 1 -0.05 0.20 0.09 0.15 -0.43 -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 -- 83.88385 322.58948 390.86591 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) 1.03254 0.26850 0.22159 Rotational constants (GHZ): 21.51476 5.59454 4.61729 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27918 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.99 405.68 620.58 865.71 971.46 (Kelvin) 1317.07 1345.73 1399.87 1494.44 1503.74 1506.18 1635.73 1811.93 1850.22 1911.62 1943.10 2558.75 2574.65 3915.75 3918.68 3951.69 3960.42 4006.37 4015.06 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 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 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249972D-23 -23.602109 -54.345865 Total V=0 0.330930D+13 12.519736 28.827757 Vib (Bot) 0.434765D-35 -35.361746 -81.423429 Vib (Bot) 1 0.264661D+01 0.422689 0.973278 Vib (Bot) 2 0.681172D+00 -0.166743 -0.383941 Vib (Bot) 3 0.403544D+00 -0.394109 -0.907470 Vib (Bot) 4 0.247729D+00 -0.606023 -1.395418 Vib (V=0) 0.575571D+01 0.760099 1.750193 Vib (V=0) 1 0.319342D+01 0.504256 1.161093 Vib (V=0) 2 0.134498D+01 0.128717 0.296381 Vib (V=0) 3 0.114253D+01 0.057869 0.133247 Vib (V=0) 4 0.105801D+01 0.024488 0.056385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368150D+05 4.566025 10.513660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015329 -0.000018919 -0.000004199 2 1 -0.000002307 -0.000005048 -0.000001316 3 1 -0.000005988 -0.000003145 -0.000000771 4 6 0.000006583 0.000018464 0.000006196 5 1 0.000001782 0.000004786 0.000002232 6 6 0.000022960 -0.000012988 0.000002801 7 1 0.000003583 -0.000002532 -0.000000626 8 6 -0.000008583 0.000025289 -0.000003643 9 1 0.000000273 -0.000003307 -0.000000487 10 1 -0.000002975 -0.000002601 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025289 RMS 0.000009345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036494 RMS 0.000008359 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 --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26894 0.26927 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42691 0.77719 0.78882 Angle between quadratic step and forces= 78.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R2 2.04111 0.00001 0.00000 0.00002 0.00002 2.04113 R3 2.51978 0.00004 0.00000 0.00004 0.00004 2.51982 R4 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R5 2.77935 0.00002 0.00000 0.00003 0.00003 2.77938 R6 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51985 -0.00002 0.00000 -0.00003 -0.00003 2.51982 R8 2.04304 0.00000 0.00000 0.00002 0.00002 2.04305 R9 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 A1 1.97712 -0.00001 0.00000 -0.00004 -0.00004 1.97708 A2 2.15480 0.00000 0.00000 0.00002 0.00002 2.15483 A3 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A4 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A5 2.16678 0.00000 0.00000 0.00002 0.00002 2.16680 A6 1.99620 -0.00001 0.00000 -0.00003 -0.00003 1.99617 A7 1.99615 0.00000 0.00000 0.00002 0.00002 1.99617 A8 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A9 2.12017 -0.00001 0.00000 -0.00003 -0.00003 2.12013 A10 2.15481 0.00000 0.00000 0.00001 0.00001 2.15483 A11 2.15123 0.00000 0.00000 0.00003 0.00003 2.15126 A12 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 D1 3.13202 0.00000 0.00000 0.00002 0.00002 3.13203 D2 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D3 -0.00176 0.00000 0.00000 0.00003 0.00003 -0.00174 D4 -3.12895 0.00000 0.00000 0.00002 0.00002 -3.12893 D5 2.37688 0.00000 0.00000 0.00022 0.00022 2.37710 D6 -0.77822 0.00000 0.00000 0.00024 0.00024 -0.77798 D7 -0.75122 0.00000 0.00000 0.00021 0.00021 -0.75101 D8 2.37687 0.00000 0.00000 0.00023 0.00023 2.37710 D9 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D10 -3.12889 0.00000 0.00000 -0.00004 -0.00004 -3.12893 D11 3.13200 0.00000 0.00000 0.00003 0.00003 3.13203 D12 -0.00172 0.00000 0.00000 -0.00002 -0.00002 -0.00174 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.151665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -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) 113.2806 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4612 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2569 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4739 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1474 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3741 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3711 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1475 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4767 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4617 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2565 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2805 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4513 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2769 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.101 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2754 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.185 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5885 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0419 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1845 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2765 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.272 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4503 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C4H6|MWC14|01-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.0118330435,-1.0792311226,-0.2348464357|H,-3.71 66369633,-2.0021689302,-0.7143157064|H,-5.0627994145,-1.0434329313,0.0 11781816|C,-3.1665090063,-0.0799726759,0.0198825013|H,-3.5024211999,0. 8440626416,0.4990897227|C,-1.7359608838,-0.1015942822,-0.3210326299|H, -1.3629732273,0.8272699864,-0.7619650413|C,-0.9315077904,-1.1435847597 ,-0.1084533562|H,-1.2638014748,-2.0729644497,0.3327655735|H,0.12027543 38,-1.1397164864,-0.3542214542||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464522|RMSD=9.451e-010|RMSF=9.345e-006|ZeroPoint=0.0785314|Thermal= 0.0834484|Dipole=0.001127,0.0561624,0.0011769|DipoleDeriv=-0.508744,0. 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BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN 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 Tue Nov 01 14:38:47 2016.