Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6108. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full ----------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41254 -1.29628 -0.13118 H 0.12062 -2.23134 0. H -1.48254 -1.30363 0. C 0.26273 -0.12865 0. H -0.27043 0.79905 0. C 1.80273 -0.12865 0. H 2.35108 0.6728 0.44931 C 2.20031 -1.41943 -0.11134 H 3.22723 -1.67569 -0.13757 H 1.47278 -2.17948 -0.33433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 estimate D2E/DX2 ! ! R2 R(1,3) 1.078 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) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.0587 estimate D2E/DX2 ! ! R9 R(8,10) 1.0755 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8678 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.095 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.2527 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9158 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) 120.8289 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.06 estimate D2E/DX2 ! ! A9 A(7,6,8) 126.6961 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.1402 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.4512 estimate D2E/DX2 ! ! A12 A(9,8,10) 118.6811 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -172.0673 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 14.3446 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.4289 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 171.983 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -157.1343 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -1.48 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 29.2757 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -175.07 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.7402 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 9.6414 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -26.4586 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 163.4426 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412541 -1.296285 -0.131177 2 1 0 0.120622 -2.231335 0.000000 3 1 0 -1.482541 -1.303630 0.000000 4 6 0 0.262733 -0.128653 0.000000 5 1 0 -0.270431 0.799052 0.000000 6 6 0 1.802733 -0.128653 0.000000 7 1 0 2.351083 0.672804 0.449309 8 6 0 2.200312 -1.419429 -0.111339 9 1 0 3.227235 -1.675695 -0.137569 10 1 0 1.472782 -2.179484 -0.334332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084339 0.000000 3 H 1.078036 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.104243 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.442658 3.689290 4.336455 2.281538 2.662734 8 C 2.615829 2.235329 3.686355 2.330818 3.322442 9 H 3.659503 3.158908 4.726452 3.346720 4.286835 10 H 2.091831 1.393844 3.100457 2.404559 3.467311 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.171289 0.000000 9 H 2.107479 2.574396 1.058740 0.000000 10 H 2.103938 3.085621 1.075505 1.835926 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 -1.362463 -0.514422 -0.013721 2 1 0 -0.824472 -1.427842 0.214361 3 1 0 -2.431243 -0.510533 0.127182 4 6 0 -0.690711 0.662566 -0.017523 5 1 0 -1.227531 1.583074 -0.114419 6 6 0 0.849219 0.667171 -0.031509 7 1 0 1.398272 1.514715 0.322199 8 6 0 1.250933 -0.626834 -0.004228 9 1 0 2.278597 -0.881360 -0.011521 10 1 0 0.524512 -1.408936 -0.135907 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6524581 7.0893842 5.0797651 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 71.7222214075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.820343471694E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0063 ********************************************************************** 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 -- -1.05475 -0.91795 -0.80653 -0.67179 -0.63409 Alpha occ. eigenvalues -- -0.55457 -0.50902 -0.44900 -0.44132 -0.42804 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01050 0.06059 0.14498 0.18640 0.20951 Alpha virt. eigenvalues -- 0.21188 0.21980 0.22504 0.23490 0.23590 Alpha virt. eigenvalues -- 0.25530 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05475 -0.91795 -0.80653 -0.67179 -0.63409 1 1 C 1S 0.39007 0.48067 -0.27817 0.28963 0.09611 2 1PX 0.11902 -0.01184 0.03894 -0.14318 -0.37388 3 1PY 0.08908 0.12710 0.20066 -0.27630 0.17248 4 1PZ 0.01355 0.01756 -0.02910 0.05729 0.00000 5 2 H 1S 0.20220 0.14825 -0.25546 0.21725 -0.18928 6 3 H 1S 0.12808 0.23117 -0.15412 0.23827 0.28197 7 4 C 1S 0.45691 0.33603 0.36246 -0.30970 -0.00457 8 1PX 0.05305 -0.23687 0.14259 0.12864 -0.34686 9 1PY -0.12805 -0.10796 0.22823 -0.16781 0.17026 10 1PZ 0.00215 -0.00060 -0.01037 0.04373 0.00011 11 5 H 1S 0.15164 0.16961 0.24469 -0.28565 0.20418 12 6 C 1S 0.44915 -0.35030 0.35912 0.31240 -0.00240 13 1PX -0.07213 -0.17041 -0.13822 0.19183 0.34362 14 1PY -0.14311 0.12661 0.23056 0.17307 0.11041 15 1PZ 0.01498 -0.01870 0.03236 0.07408 0.04064 16 7 H 1S 0.14487 -0.16099 0.24146 0.31698 0.17724 17 8 C 1S 0.41994 -0.44296 -0.32143 -0.24956 0.13174 18 1PX -0.10380 -0.04295 -0.03152 -0.05697 0.43473 19 1PY 0.10736 -0.12572 0.22031 0.27572 0.06100 20 1PZ -0.00580 0.00400 0.01781 0.03355 0.02513 21 9 H 1S 0.13982 -0.21535 -0.20011 -0.20494 0.32615 22 10 H 1S 0.22456 -0.11485 -0.27096 -0.18140 -0.18565 6 7 8 9 10 O O O O O Eigenvalues -- -0.55457 -0.50902 -0.44900 -0.44132 -0.42804 1 1 C 1S 0.02127 0.04896 0.06813 -0.01385 -0.05843 2 1PX 0.03885 0.49184 0.12394 0.34119 -0.05003 3 1PY 0.37740 0.18601 -0.36335 -0.22099 0.02047 4 1PZ -0.05659 0.00182 0.02409 0.04973 0.44181 5 2 H 1S -0.25933 0.05436 0.23749 0.28481 -0.00838 6 3 H 1S -0.02742 -0.33545 -0.04848 -0.27746 0.04289 7 4 C 1S -0.01159 0.05143 0.09472 -0.02869 0.04198 8 1PX -0.11592 -0.06559 0.27503 -0.42025 0.05980 9 1PY -0.39093 -0.39399 0.13350 0.23301 0.03870 10 1PZ -0.01952 0.05797 -0.04651 0.01869 0.53511 11 5 H 1S -0.20975 -0.20937 0.05060 0.32787 -0.00996 12 6 C 1S 0.00523 -0.03943 -0.01642 -0.06982 -0.07239 13 1PX 0.09477 0.12734 -0.24663 0.42240 -0.12303 14 1PY -0.45666 0.31898 -0.15236 -0.16575 -0.12806 15 1PZ -0.06403 0.11609 -0.13997 0.05685 0.51119 16 7 H 1S -0.23897 0.24178 -0.25882 0.03715 -0.06431 17 8 C 1S 0.00274 -0.06981 -0.06513 -0.01241 0.03831 18 1PX -0.02038 0.32925 0.48423 -0.12364 -0.00146 19 1PY 0.45969 -0.17119 0.24085 0.27100 0.02525 20 1PZ -0.00680 0.07044 -0.02829 0.04136 0.44251 21 9 H 1S -0.09738 0.22955 0.28878 -0.16773 0.01837 22 10 H 1S -0.27130 -0.06740 -0.36009 -0.01745 -0.05289 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01050 0.06059 0.14498 0.18640 1 1 C 1S -0.04969 -0.04749 0.05137 -0.02578 -0.01877 2 1PX 0.02085 0.01267 -0.00603 0.07248 0.01833 3 1PY 0.07931 0.08054 -0.04035 0.00555 0.46747 4 1PZ 0.56240 0.51532 -0.44111 -0.00567 -0.05536 5 2 H 1S 0.00594 0.03108 -0.02200 -0.05895 0.35827 6 3 H 1S -0.00033 0.01936 -0.03148 0.17510 0.04086 7 4 C 1S 0.01281 -0.02951 0.00594 0.31460 -0.05446 8 1PX -0.03343 -0.01947 -0.03006 0.58229 0.07382 9 1PY -0.00681 -0.02830 0.03640 0.02639 0.36357 10 1PZ 0.42827 -0.43706 0.57129 -0.00729 -0.01701 11 5 H 1S -0.01995 -0.00153 -0.01482 0.00092 -0.26874 12 6 C 1S 0.04863 0.06216 0.07594 -0.24789 -0.01798 13 1PX 0.06708 0.03535 0.05772 0.62169 0.03329 14 1PY 0.06032 0.07594 0.08909 -0.14790 0.28027 15 1PZ -0.42109 -0.44495 -0.52589 -0.01499 0.07089 16 7 H 1S -0.00287 -0.03008 -0.07285 0.02007 -0.27298 17 8 C 1S -0.02495 0.02169 0.01777 -0.04680 -0.04499 18 1PX 0.01416 -0.03312 -0.02322 0.09143 0.13066 19 1PY -0.00303 -0.03967 -0.02535 -0.11056 0.36625 20 1PZ -0.54756 0.56399 0.41253 0.02429 0.00533 21 9 H 1S -0.00557 -0.01129 -0.01272 -0.15300 -0.00877 22 10 H 1S 0.02866 -0.00338 0.00689 0.06232 0.34887 16 17 18 19 20 V V V V V Eigenvalues -- 0.20951 0.21188 0.21980 0.22504 0.23490 1 1 C 1S -0.07200 -0.31438 0.18112 -0.31851 0.10654 2 1PX -0.21463 -0.45614 -0.04537 0.15694 -0.22395 3 1PY 0.10896 -0.23837 0.21443 0.20851 0.05557 4 1PZ -0.01858 -0.00803 -0.00935 -0.08474 0.01547 5 2 H 1S 0.23351 0.21447 0.16025 0.27704 0.06686 6 3 H 1S -0.16308 -0.19884 -0.17681 0.37541 -0.26790 7 4 C 1S -0.03140 0.46650 0.07020 -0.17768 0.03304 8 1PX -0.09665 -0.18221 -0.02995 0.04947 0.12968 9 1PY -0.05881 -0.24591 0.45523 -0.12376 -0.01373 10 1PZ -0.00031 -0.01312 -0.01568 0.05092 -0.00838 11 5 H 1S 0.03618 -0.24922 -0.42371 0.23614 0.04154 12 6 C 1S 0.48860 -0.21065 -0.12426 -0.13005 0.05412 13 1PX 0.12242 -0.02204 -0.08704 -0.15928 0.23024 14 1PY -0.34408 0.00464 -0.32900 -0.31169 0.04377 15 1PZ 0.06342 -0.05534 -0.08739 -0.10776 0.04135 16 7 H 1S -0.20440 0.19345 0.39352 0.40320 -0.17651 17 8 C 1S -0.32586 -0.02036 0.08559 -0.29324 -0.29401 18 1PX 0.32102 0.07087 -0.09557 -0.04073 -0.49895 19 1PY -0.41605 0.21959 -0.23100 0.06837 -0.00345 20 1PZ 0.00862 0.02712 -0.00849 0.03812 -0.01264 21 9 H 1S -0.15189 -0.00830 -0.02478 0.26804 0.63457 22 10 H 1S 0.13012 0.19306 -0.32409 0.13658 -0.10031 21 22 V V Eigenvalues -- 0.23590 0.25530 1 1 C 1S -0.27326 0.32020 2 1PX 0.31672 0.09327 3 1PY -0.21494 -0.17562 4 1PZ -0.02106 0.07773 5 2 H 1S -0.08501 -0.48279 6 3 H 1S 0.46469 -0.12625 7 4 C 1S 0.27825 -0.00572 8 1PX -0.31436 -0.04342 9 1PY 0.14396 0.19645 10 1PZ -0.02940 -0.01687 11 5 H 1S -0.41974 -0.13278 12 6 C 1S 0.21167 -0.00806 13 1PX 0.09517 -0.07086 14 1PY 0.00548 -0.21747 15 1PZ 0.05292 -0.03967 16 7 H 1S -0.19778 0.16368 17 8 C 1S -0.12014 -0.35684 18 1PX -0.13562 0.14859 19 1PY -0.12683 0.16624 20 1PZ -0.01247 0.05648 21 9 H 1S 0.17578 0.13649 22 10 H 1S -0.07366 0.51461 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13453 2 1PX -0.03397 1.10846 3 1PY -0.06625 -0.04334 1.07009 4 1PZ -0.03101 0.00069 -0.01068 1.04473 5 2 H 1S 0.55100 0.39169 -0.68754 0.11904 0.83796 6 3 H 1S 0.56221 -0.80382 -0.00060 0.05734 -0.00818 7 4 C 1S 0.30963 0.27107 0.43982 0.02231 0.00609 8 1PX -0.22372 -0.04763 -0.31315 -0.00087 0.00841 9 1PY -0.44245 -0.31941 -0.44835 0.05918 0.01757 10 1PZ -0.07488 0.00815 0.09415 0.96224 0.02605 11 5 H 1S -0.00946 -0.00557 -0.02486 -0.01012 0.08195 12 6 C 1S -0.00597 -0.02530 -0.00155 -0.00297 -0.02184 13 1PX 0.01289 0.03906 0.01795 0.00869 0.03520 14 1PY 0.00788 -0.00848 0.00394 -0.00932 0.00288 15 1PZ -0.00347 -0.00046 0.00955 -0.00901 -0.00105 16 7 H 1S 0.02661 0.02057 0.04591 -0.02037 0.00761 17 8 C 1S -0.05588 -0.03957 0.04310 -0.01321 -0.00356 18 1PX 0.04537 0.02379 -0.04857 0.02016 -0.02180 19 1PY 0.03723 0.03041 -0.06669 0.02208 0.00156 20 1PZ 0.01799 -0.00562 -0.04813 -0.21832 0.00219 21 9 H 1S 0.01809 0.01091 -0.00834 0.00345 -0.00087 22 10 H 1S 0.01137 0.04378 -0.01980 -0.00608 0.14029 6 7 8 9 10 6 3 H 1S 0.84867 7 4 C 1S -0.01303 1.12700 8 1PX -0.01213 -0.00754 0.98161 9 1PY 0.00982 0.06179 -0.03366 1.03801 10 1PZ 0.02631 0.01938 -0.00028 -0.01833 0.95608 11 5 H 1S -0.01486 0.57775 -0.38113 0.69641 -0.06584 12 6 C 1S 0.05018 0.23377 0.43977 0.00267 -0.01945 13 1PX -0.08117 -0.47126 -0.70393 -0.00908 -0.00480 14 1PY 0.00231 0.02807 0.05870 0.07109 -0.01298 15 1PZ -0.00479 -0.00591 -0.02533 -0.00303 0.22341 16 7 H 1S -0.01088 -0.02496 -0.03831 0.00144 0.01511 17 8 C 1S 0.02042 -0.00987 -0.00348 0.00299 0.00422 18 1PX -0.01698 0.01815 0.01478 0.01649 -0.00476 19 1PY -0.01466 0.00584 -0.01380 -0.00347 -0.00547 20 1PZ -0.00375 0.01208 0.02530 0.00929 0.01972 21 9 H 1S 0.00218 0.05353 0.07566 -0.00512 -0.00067 22 10 H 1S -0.00306 -0.02591 -0.03682 -0.00227 -0.00562 11 12 13 14 15 11 5 H 1S 0.86661 12 6 C 1S -0.01994 1.13069 13 1PX 0.04213 0.03792 0.98460 14 1PY -0.00738 0.07857 0.02545 1.02565 15 1PZ -0.00371 -0.03225 0.00384 0.01513 0.97559 16 7 H 1S -0.00265 0.60432 0.40141 0.63315 0.18744 17 8 C 1S 0.02976 0.30157 0.16565 -0.47378 0.04252 18 1PX -0.01332 -0.14670 0.05419 0.20475 -0.06063 19 1PY 0.04566 0.48334 0.26122 -0.55119 -0.03888 20 1PZ 0.01005 -0.10217 -0.09210 -0.10529 0.95124 21 9 H 1S -0.01449 -0.00525 0.00466 0.01186 -0.01524 22 10 H 1S 0.01842 0.00231 -0.00439 0.01521 -0.00877 16 17 18 19 20 16 7 H 1S 0.85034 17 8 C 1S -0.00951 1.13376 18 1PX -0.00427 0.00721 1.12929 19 1PY -0.03586 -0.07121 0.03086 1.05666 20 1PZ 0.03706 0.02403 0.01001 0.03125 1.01055 21 9 H 1S -0.00784 0.56073 0.78508 -0.19619 0.01798 22 10 H 1S 0.07919 0.55594 -0.53720 -0.57708 -0.09975 21 22 21 9 H 1S 0.85684 22 10 H 1S -0.00853 0.83229 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13453 2 1PX 0.00000 1.10846 3 1PY 0.00000 0.00000 1.07009 4 1PZ 0.00000 0.00000 0.00000 1.04473 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83796 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 0.84867 7 4 C 1S 0.00000 1.12700 8 1PX 0.00000 0.00000 0.98161 9 1PY 0.00000 0.00000 0.00000 1.03801 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.95608 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 0.86661 12 6 C 1S 0.00000 1.13069 13 1PX 0.00000 0.00000 0.98460 14 1PY 0.00000 0.00000 0.00000 1.02565 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97559 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 0.85034 17 8 C 1S 0.00000 1.13376 18 1PX 0.00000 0.00000 1.12929 19 1PY 0.00000 0.00000 0.00000 1.05666 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01055 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 0.85684 22 10 H 1S 0.00000 0.83229 Gross orbital populations: 1 1 1 C 1S 1.13453 2 1PX 1.10846 3 1PY 1.07009 4 1PZ 1.04473 5 2 H 1S 0.83796 6 3 H 1S 0.84867 7 4 C 1S 1.12700 8 1PX 0.98161 9 1PY 1.03801 10 1PZ 0.95608 11 5 H 1S 0.86661 12 6 C 1S 1.13069 13 1PX 0.98460 14 1PY 1.02565 15 1PZ 0.97559 16 7 H 1S 0.85034 17 8 C 1S 1.13376 18 1PX 1.12929 19 1PY 1.05666 20 1PZ 1.01055 21 9 H 1S 0.85684 22 10 H 1S 0.83229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.357814 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837962 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848673 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866614 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116520 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 0.850341 0.000000 0.000000 0.000000 8 C 0.000000 4.330252 0.000000 0.000000 9 H 0.000000 0.000000 0.856835 0.000000 10 H 0.000000 0.000000 0.000000 0.832288 Mulliken charges: 1 1 C -0.357814 2 H 0.162038 3 H 0.151327 4 C -0.102699 5 H 0.133386 6 C -0.116520 7 H 0.149659 8 C -0.330252 9 H 0.143165 10 H 0.167712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044449 4 C 0.030686 6 C 0.033139 8 C -0.019376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0081 Y= 0.0468 Z= 0.4328 Tot= 0.4354 N-N= 7.172222140754D+01 E-N=-1.165352181677D+02 KE=-1.310773108427D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.054748 -1.036561 2 O -0.917947 -0.897301 3 O -0.806529 -0.800956 4 O -0.671787 -0.668526 5 O -0.634090 -0.601576 6 O -0.554567 -0.499463 7 O -0.509017 -0.465484 8 O -0.449001 -0.432040 9 O -0.441317 -0.419005 10 O -0.428037 -0.398873 11 O -0.351673 -0.334081 12 V 0.010504 -0.250305 13 V 0.060593 -0.216188 14 V 0.144982 -0.169759 15 V 0.186403 -0.185669 16 V 0.209510 -0.163533 17 V 0.211878 -0.175285 18 V 0.219799 -0.186456 19 V 0.225038 -0.206787 20 V 0.234897 -0.188383 21 V 0.235902 -0.189891 22 V 0.255299 -0.195145 Total kinetic energy from orbitals=-1.310773108427D+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 -0.005203888 0.033713486 0.033458280 2 1 -0.014009626 -0.009159089 -0.008855126 3 1 -0.001512665 -0.005736327 -0.009720205 4 6 0.019977524 -0.006650947 -0.019012896 5 1 0.002609704 0.009457521 0.001789845 6 6 -0.053347568 -0.044821855 0.027608785 7 1 0.001111042 0.006976230 -0.012638976 8 6 0.028717205 0.041108722 -0.012266551 9 1 0.008985350 -0.008503693 0.003374444 10 1 0.012672922 -0.016384047 -0.003737599 ------------------------------------------------------------------- Cartesian Forces: Max 0.053347568 RMS 0.020635763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114156950 RMS 0.029208751 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 0.01485 0.02052 0.02681 0.02681 Eigenvalues --- 0.02777 0.03189 0.14680 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22014 0.22156 Eigenvalues --- 0.28519 0.35475 0.36233 0.36543 0.37230 Eigenvalues --- 0.37230 0.38690 0.53930 0.53930 RFO step: Lambda=-9.55388790D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.23767217 RMS(Int)= 0.01552526 Iteration 2 RMS(Cart)= 0.02870073 RMS(Int)= 0.00080968 Iteration 3 RMS(Cart)= 0.00051922 RMS(Int)= 0.00077558 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00077558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 -0.00006 0.00000 -0.00008 -0.00008 2.04902 R2 2.03719 0.00036 0.00000 0.00045 0.00045 2.03764 R3 2.56096 -0.00733 0.00000 -0.00661 -0.00661 2.55435 R4 2.02201 0.00690 0.00000 0.00845 0.00845 2.03045 R5 2.91018 -0.00186 0.00000 -0.00280 -0.00280 2.90738 R6 2.02201 0.00049 0.00000 0.00060 0.00060 2.02260 R7 2.56096 0.00037 0.00000 0.00033 0.00033 2.56129 R8 2.00073 0.01069 0.00000 0.01269 0.01269 2.01342 R9 2.03241 0.00378 0.00000 0.00470 0.00470 2.03711 A1 2.05718 -0.01558 0.00000 -0.03003 -0.03146 2.02572 A2 2.07860 0.02252 0.00000 0.05499 0.05362 2.13222 A3 2.08135 0.00065 0.00000 0.00599 0.00462 2.08597 A4 2.09293 -0.02580 0.00000 -0.04329 -0.04333 2.04960 A5 2.09241 0.06668 0.00000 0.12117 0.12112 2.21354 A6 2.09241 -0.04039 0.00000 -0.07615 -0.07621 2.01620 A7 2.10886 -0.05546 0.00000 -0.09381 -0.09601 2.01285 A8 1.86855 0.11416 0.00000 0.21163 0.20957 2.07812 A9 2.21126 -0.04564 0.00000 -0.06985 -0.07185 2.13941 A10 2.11429 -0.00582 0.00000 -0.01270 -0.01275 2.10154 A11 2.08482 0.02412 0.00000 0.05442 0.05436 2.13918 A12 2.07138 -0.01760 0.00000 -0.03910 -0.03915 2.03222 D1 -3.00314 -0.00647 0.00000 -0.02804 -0.02810 -3.03124 D2 0.25036 -0.00897 0.00000 -0.04090 -0.04121 0.20915 D3 -0.25183 0.01148 0.00000 0.05267 0.05298 -0.19886 D4 3.00167 0.00899 0.00000 0.03981 0.03986 3.04153 D5 -2.74251 -0.00695 0.00000 -0.02980 -0.02983 -2.77234 D6 -0.02583 0.01317 0.00000 0.06104 0.06082 0.03499 D7 0.51096 -0.01038 0.00000 -0.04477 -0.04455 0.46641 D8 -3.05555 0.00973 0.00000 0.04607 0.04610 -3.00945 D9 3.13706 -0.00635 0.00000 -0.02595 -0.02634 3.11072 D10 0.16827 -0.00936 0.00000 -0.03992 -0.04032 0.12796 D11 -0.46179 0.01598 0.00000 0.07090 0.07131 -0.39048 D12 2.85261 0.01297 0.00000 0.05693 0.05733 2.90994 Item Value Threshold Converged? Maximum Force 0.114157 0.000450 NO RMS Force 0.029209 0.000300 NO Maximum Displacement 0.756562 0.001800 NO RMS Displacement 0.258549 0.001200 NO Predicted change in Energy=-4.462708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602392 -1.253062 -0.087882 2 1 0 -0.255594 -2.274996 0.017392 3 1 0 -1.664845 -1.100338 0.014789 4 6 0 0.234549 -0.195806 0.006125 5 1 0 -0.203735 0.785133 -0.006177 6 6 0 1.772575 -0.234609 0.009285 7 1 0 2.251354 0.622722 0.435113 8 6 0 2.401489 -1.426931 -0.131698 9 1 0 3.465448 -1.475357 -0.160695 10 1 0 1.873137 -2.338064 -0.361360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084297 0.000000 3 H 1.078273 1.834616 0.000000 4 C 1.351702 2.136211 2.103795 0.000000 5 H 2.078423 3.060659 2.385431 1.074469 0.000000 6 C 2.585954 2.876928 3.544767 1.538519 2.223941 7 H 3.454846 3.854354 4.299096 2.218450 2.499716 8 C 3.009228 2.793122 4.082058 2.496056 3.419968 9 H 4.074560 3.810156 5.146974 3.479050 4.312377 10 H 2.716664 2.163083 3.767064 2.722001 3.767481 6 7 8 9 10 6 C 0.000000 7 H 1.070316 0.000000 8 C 1.355375 2.131876 0.000000 9 H 2.105747 2.496187 1.065455 0.000000 10 H 2.138227 3.089283 1.077990 1.822082 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 -1.523826 -0.511509 -0.004219 2 1 0 -1.132571 -1.497265 0.221406 3 1 0 -2.593248 -0.397188 0.072843 4 6 0 -0.736630 0.587060 -0.028036 5 1 0 -1.218543 1.538673 -0.157176 6 6 0 0.801431 0.619996 -0.010015 7 1 0 1.235873 1.542056 0.316546 8 6 0 1.485151 -0.550286 -0.007273 9 1 0 2.550483 -0.552525 -0.023270 10 1 0 1.001251 -1.505313 -0.133085 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8119217 5.7802245 4.4912919 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 70.3758565133 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.001691 0.004022 -0.019566 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.593116557620E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0045 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 0.022510181 0.015687960 0.025337427 2 1 -0.003414695 0.001075336 -0.008087433 3 1 -0.002133252 -0.004183670 -0.007391388 4 6 0.024999863 -0.015516113 -0.016177107 5 1 0.002658134 0.010209328 0.001595404 6 6 -0.044162344 -0.042466392 0.021184923 7 1 0.003109275 0.009940355 -0.008986870 8 6 -0.012888326 0.032040976 -0.011005911 9 1 0.007367694 -0.005341442 0.003972264 10 1 0.001953468 -0.001446338 -0.000441307 ------------------------------------------------------------------- Cartesian Forces: Max 0.044162344 RMS 0.016932520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044412813 RMS 0.010985783 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.27D-02 DEPred=-4.46D-02 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0208D+00 Trust test= 5.09D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01497 0.01886 0.02679 0.02688 Eigenvalues --- 0.02751 0.02970 0.15414 0.15733 0.15983 Eigenvalues --- 0.16000 0.16000 0.16286 0.21583 0.25019 Eigenvalues --- 0.35456 0.36231 0.36534 0.37045 0.37222 Eigenvalues --- 0.38609 0.48016 0.53903 0.67062 RFO step: Lambda=-8.34985285D-02 EMin= 2.37151642D-03 Quartic linear search produced a step of 1.11694. Iteration 1 RMS(Cart)= 0.18509229 RMS(Int)= 0.05494925 Iteration 2 RMS(Cart)= 0.05667697 RMS(Int)= 0.01566680 Iteration 3 RMS(Cart)= 0.00312522 RMS(Int)= 0.01548022 Iteration 4 RMS(Cart)= 0.00001979 RMS(Int)= 0.01548020 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.01548020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 -0.00289 -0.00009 -0.01272 -0.01281 2.03622 R2 2.03764 0.00081 0.00050 0.00319 0.00369 2.04133 R3 2.55435 -0.02103 -0.00738 -0.05922 -0.06661 2.48774 R4 2.03045 0.00822 0.00943 0.02897 0.03841 2.06886 R5 2.90738 -0.04441 -0.00313 -0.23184 -0.23497 2.67241 R6 2.02260 0.00578 0.00067 0.02412 0.02479 2.04740 R7 2.56129 -0.02309 0.00037 -0.07210 -0.07174 2.48955 R8 2.01342 0.00749 0.01417 0.02158 0.03576 2.04917 R9 2.03711 0.00036 0.00525 -0.00169 0.00355 2.04066 A1 2.02572 -0.00528 -0.03514 -0.01903 -0.08818 1.93754 A2 2.13222 0.00313 0.05989 0.04965 0.07590 2.20812 A3 2.08597 0.00597 0.00516 0.07051 0.04199 2.12796 A4 2.04960 0.01019 -0.04839 0.09481 0.04561 2.09521 A5 2.21354 -0.00680 0.13529 -0.07604 0.05840 2.27194 A6 2.01620 -0.00330 -0.08512 -0.01437 -0.10038 1.91583 A7 2.01285 -0.00652 -0.10724 0.01394 -0.13117 1.88168 A8 2.07812 0.01162 0.23408 0.03696 0.23313 2.31125 A9 2.13941 -0.00183 -0.08026 0.06371 -0.05508 2.08432 A10 2.10154 0.00467 -0.01424 0.03955 0.02306 2.12460 A11 2.13918 0.00045 0.06072 0.00849 0.06696 2.20614 A12 2.03222 -0.00451 -0.04373 -0.03442 -0.08041 1.95182 D1 -3.03124 -0.00650 -0.03138 -0.15515 -0.18310 3.06885 D2 0.20915 -0.00756 -0.04603 -0.21180 -0.25726 -0.04811 D3 -0.19886 0.00725 0.05917 0.22937 0.28798 0.08912 D4 3.04153 0.00619 0.04452 0.17273 0.21382 -3.02784 D5 -2.77234 -0.00381 -0.03332 -0.12504 -0.15593 -2.92828 D6 0.03499 0.00565 0.06793 0.23719 0.29959 0.33458 D7 0.46641 -0.00552 -0.04976 -0.18620 -0.23043 0.23597 D8 -3.00945 0.00394 0.05149 0.17602 0.22509 -2.78435 D9 3.11072 -0.00041 -0.02942 -0.06971 -0.10103 3.00969 D10 0.12796 -0.00470 -0.04503 -0.17156 -0.21856 -0.09060 D11 -0.39048 0.00911 0.07964 0.30959 0.39119 0.00071 D12 2.90994 0.00482 0.06403 0.20774 0.27366 -3.09958 Item Value Threshold Converged? Maximum Force 0.044413 0.000450 NO RMS Force 0.010986 0.000300 NO Maximum Displacement 0.593389 0.001800 NO RMS Displacement 0.217897 0.001200 NO Predicted change in Energy=-1.078603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679382 -1.205756 0.052253 2 1 0 -0.526804 -2.272395 0.045230 3 1 0 -1.721783 -0.962617 -0.093256 4 6 0 0.257054 -0.280490 0.057653 5 1 0 -0.017382 0.777543 -0.004178 6 6 0 1.664631 -0.407386 0.107885 7 1 0 2.078631 0.572593 0.313004 8 6 0 2.476577 -1.410471 -0.156965 9 1 0 3.553300 -1.283151 -0.175087 10 1 0 2.187145 -2.419177 -0.411645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077520 0.000000 3 H 1.080227 1.778391 0.000000 4 C 1.316456 2.140624 2.098539 0.000000 5 H 2.091627 3.092583 2.437432 1.094793 0.000000 6 C 2.476870 2.878292 3.437519 1.414178 2.060529 7 H 3.291984 3.867034 4.118868 2.027585 2.129760 8 C 3.169504 3.131148 4.222660 2.499840 3.321231 9 H 4.239489 4.204092 5.285446 3.453221 4.126189 10 H 3.147153 2.756048 4.183619 2.918814 3.904483 6 7 8 9 10 6 C 0.000000 7 H 1.083435 0.000000 8 C 1.317414 2.076482 0.000000 9 H 2.100978 2.420055 1.084376 0.000000 10 H 2.142483 3.080192 1.079871 1.792454 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 -1.580225 -0.467606 0.044675 2 1 0 -1.353841 -1.512511 0.178733 3 1 0 -2.630103 -0.322415 -0.164050 4 6 0 -0.711271 0.517858 -0.038003 5 1 0 -1.055681 1.536621 -0.243128 6 6 0 0.698451 0.502810 0.073158 7 1 0 1.034650 1.528685 0.164715 8 6 0 1.588265 -0.462614 -0.035321 9 1 0 2.653388 -0.259184 -0.034980 10 1 0 1.380265 -1.513881 -0.168344 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7764247 5.4639849 4.4660520 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 70.8086572317 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.001927 0.004197 -0.010466 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.552170976420E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0042 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 -0.018926610 -0.019262256 -0.011645277 2 1 0.003726514 -0.001222621 0.004389642 3 1 -0.003420372 0.000396403 0.004535463 4 6 -0.025887971 0.014280109 -0.001004358 5 1 -0.007965295 0.005105468 0.000311435 6 6 0.027176690 0.013203107 0.001811708 7 1 0.013716360 0.009590576 0.005488741 8 6 0.014085038 -0.021087326 -0.006680869 9 1 0.000475690 -0.001388155 0.001962921 10 1 -0.002980044 0.000384696 0.000830593 ------------------------------------------------------------------- Cartesian Forces: Max 0.027176690 RMS 0.011293818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052286971 RMS 0.012942171 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= -4.09D-03 DEPred=-1.08D-03 R= 3.80D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-01 DXNew= 8.4853D-01 2.8734D+00 Trust test= 3.80D+00 RLast= 9.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01552 0.01736 0.02629 0.02682 Eigenvalues --- 0.02686 0.03067 0.13937 0.15977 0.16000 Eigenvalues --- 0.16000 0.16201 0.16250 0.19931 0.24071 Eigenvalues --- 0.35438 0.36244 0.36535 0.37149 0.38065 Eigenvalues --- 0.38504 0.43005 0.53982 0.73446 RFO step: Lambda=-4.50704300D-03 EMin= 2.36629015D-03 Quartic linear search produced a step of -0.43144. Iteration 1 RMS(Cart)= 0.13050552 RMS(Int)= 0.00858821 Iteration 2 RMS(Cart)= 0.01014728 RMS(Int)= 0.00501453 Iteration 3 RMS(Cart)= 0.00004119 RMS(Int)= 0.00501447 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00501447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03622 0.00171 0.00553 -0.00039 0.00514 2.04136 R2 2.04133 0.00278 -0.00159 0.00498 0.00338 2.04472 R3 2.48774 0.02738 0.02874 0.01369 0.04243 2.53017 R4 2.06886 0.00691 -0.01657 0.01795 0.00138 2.07024 R5 2.67241 0.05229 0.10137 0.04171 0.14309 2.81549 R6 2.04740 0.01496 -0.01070 0.02755 0.01686 2.06425 R7 2.48955 0.02474 0.03095 0.00935 0.04030 2.52985 R8 2.04917 0.00028 -0.01543 0.00708 -0.00835 2.04082 R9 2.04066 0.00024 -0.00153 0.00056 -0.00097 2.03969 A1 1.93754 0.00216 0.03804 -0.01190 0.03644 1.97398 A2 2.20812 -0.00502 -0.03275 -0.01670 -0.03916 2.16897 A3 2.12796 0.00374 -0.01811 0.01966 0.01183 2.13978 A4 2.09521 -0.00071 -0.01968 0.01568 -0.00386 2.09135 A5 2.27194 -0.01182 -0.02519 -0.04290 -0.06798 2.20396 A6 1.91583 0.01255 0.04331 0.02852 0.07194 1.98777 A7 1.88168 0.01830 0.05659 0.03528 0.10475 1.98643 A8 2.31125 -0.01859 -0.10058 -0.03601 -0.12369 2.18755 A9 2.08432 0.00049 0.02377 -0.01572 0.02105 2.10538 A10 2.12460 0.00339 -0.00995 0.02291 0.01345 2.13806 A11 2.20614 -0.00475 -0.02889 -0.01470 -0.04310 2.16304 A12 1.95182 0.00144 0.03469 -0.00498 0.03020 1.98202 D1 3.06885 0.00414 0.07900 -0.00591 0.07213 3.14098 D2 -0.04811 0.00281 0.11099 -0.08139 0.03028 -0.01783 D3 0.08912 -0.00346 -0.12424 0.07005 -0.05488 0.03425 D4 -3.02784 -0.00479 -0.09225 -0.00543 -0.09672 -3.12456 D5 -2.92828 0.00207 0.06727 -0.01632 0.05087 -2.87740 D6 0.33458 -0.00072 -0.12925 0.15094 0.02350 0.35808 D7 0.23597 0.00096 0.09942 -0.08572 0.01188 0.24786 D8 -2.78435 -0.00183 -0.09711 0.08154 -0.01549 -2.79984 D9 3.00969 0.00383 0.04359 0.01005 0.05404 3.06373 D10 -0.09060 0.00136 0.09429 -0.09572 -0.00103 -0.09163 D11 0.00071 0.00003 -0.16877 0.19044 0.02127 0.02198 D12 -3.09958 -0.00243 -0.11807 0.08467 -0.03380 -3.13338 Item Value Threshold Converged? Maximum Force 0.052287 0.000450 NO RMS Force 0.012942 0.000300 NO Maximum Displacement 0.355045 0.001800 NO RMS Displacement 0.134098 0.001200 NO Predicted change in Energy=-9.127230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637239 -1.230851 0.013349 2 1 0 -0.355541 -2.272591 0.061732 3 1 0 -1.705462 -1.083650 -0.076053 4 6 0 0.232899 -0.213279 0.022595 5 1 0 -0.133800 0.817697 -0.030209 6 6 0 1.715569 -0.322064 0.120795 7 1 0 2.211173 0.618516 0.371646 8 6 0 2.432689 -1.414743 -0.169065 9 1 0 3.512435 -1.422373 -0.149081 10 1 0 1.999264 -2.367970 -0.430818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080240 0.000000 3 H 1.082017 1.804121 0.000000 4 C 1.338910 2.142093 2.127092 0.000000 5 H 2.109952 3.099598 2.467255 1.095522 0.000000 6 C 2.524509 2.845618 3.510301 1.489895 2.177619 7 H 3.414964 3.878474 4.293929 2.174232 2.387479 8 C 3.080836 2.926328 4.152417 2.513827 3.404399 9 H 4.157266 3.965923 5.229389 3.499533 4.281013 10 H 2.905421 2.407656 3.937045 2.822821 3.854727 6 7 8 9 10 6 C 0.000000 7 H 1.092355 0.000000 8 C 1.338741 2.115556 0.000000 9 H 2.124203 2.475816 1.079957 0.000000 10 H 2.137870 3.099669 1.079358 1.806437 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 -1.542876 -0.497366 0.045155 2 1 0 -1.199878 -1.503975 0.234912 3 1 0 -2.615107 -0.431544 -0.084260 4 6 0 -0.736793 0.566413 -0.061069 5 1 0 -1.163820 1.556366 -0.255518 6 6 0 0.746370 0.566240 0.080415 7 1 0 1.176594 1.561085 0.216173 8 6 0 1.536487 -0.506617 -0.049657 9 1 0 2.613701 -0.442552 -0.007055 10 1 0 1.169378 -1.511408 -0.193315 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0678565 5.6246821 4.4699682 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 70.3951558233 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002353 -0.003180 0.003669 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475870005477E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.006009253 0.004270303 -0.002700386 2 1 0.000633973 0.000601228 0.001001698 3 1 0.000732795 -0.000183244 0.001038139 4 6 0.008632351 -0.005463905 0.004212527 5 1 0.001470433 -0.000580604 -0.000294268 6 6 -0.012084253 -0.003107284 -0.008730214 7 1 -0.000310140 -0.000255665 0.001933028 8 6 -0.004996211 0.005278839 0.003876494 9 1 0.000198449 -0.000736596 0.000601231 10 1 -0.000286650 0.000176926 -0.000938249 ------------------------------------------------------------------- Cartesian Forces: Max 0.012084253 RMS 0.004063450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017707786 RMS 0.003918635 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= -7.63D-03 DEPred=-9.13D-03 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.4270D+00 9.1632D-01 Trust test= 8.36D-01 RLast= 3.05D-01 DXMaxT set to 9.16D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01518 0.01687 0.02617 0.02679 Eigenvalues --- 0.02695 0.02901 0.13985 0.15952 0.15994 Eigenvalues --- 0.16000 0.16134 0.16210 0.20202 0.23869 Eigenvalues --- 0.35456 0.36251 0.36532 0.37190 0.38178 Eigenvalues --- 0.38652 0.43410 0.54037 0.84405 RFO step: Lambda=-1.14581011D-03 EMin= 2.36365121D-03 Quartic linear search produced a step of -0.10381. Iteration 1 RMS(Cart)= 0.04173554 RMS(Int)= 0.00152090 Iteration 2 RMS(Cart)= 0.00157845 RMS(Int)= 0.00049860 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00049860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04136 -0.00037 -0.00053 0.00068 0.00015 2.04150 R2 2.04472 -0.00083 -0.00035 -0.00143 -0.00178 2.04294 R3 2.53017 -0.00835 -0.00440 -0.00320 -0.00760 2.52257 R4 2.07024 -0.00102 -0.00014 -0.00242 -0.00257 2.06767 R5 2.81549 -0.01771 -0.01485 -0.01548 -0.03034 2.78516 R6 2.06425 0.00008 -0.00175 0.00279 0.00104 2.06529 R7 2.52985 -0.00734 -0.00418 -0.00079 -0.00497 2.52488 R8 2.04082 0.00021 0.00087 -0.00074 0.00013 2.04095 R9 2.03969 0.00019 0.00010 0.00086 0.00096 2.04065 A1 1.97398 0.00048 -0.00378 0.00573 0.00164 1.97562 A2 2.16897 -0.00117 0.00406 -0.00735 -0.00359 2.16537 A3 2.13978 0.00073 -0.00123 0.00363 0.00210 2.14188 A4 2.09135 0.00355 0.00040 0.00468 0.00510 2.09644 A5 2.20396 -0.00467 0.00706 -0.01129 -0.00422 2.19974 A6 1.98777 0.00112 -0.00747 0.00666 -0.00079 1.98698 A7 1.98643 0.00122 -0.01087 0.01329 0.00079 1.98722 A8 2.18755 -0.00280 0.01284 -0.00684 0.00437 2.19193 A9 2.10538 0.00176 -0.00219 0.00240 -0.00141 2.10397 A10 2.13806 0.00091 -0.00140 0.00338 0.00202 2.14007 A11 2.16304 -0.00070 0.00447 -0.00327 0.00124 2.16428 A12 1.98202 -0.00021 -0.00314 -0.00008 -0.00319 1.97883 D1 3.14098 0.00074 -0.00749 0.03699 0.02952 -3.11268 D2 -0.01783 0.00092 -0.00314 0.04168 0.03850 0.02068 D3 0.03425 -0.00092 0.00570 -0.03952 -0.03379 0.00045 D4 -3.12456 -0.00074 0.01004 -0.03483 -0.02481 3.13381 D5 -2.87740 0.00120 -0.00528 0.10329 0.09801 -2.77939 D6 0.35808 -0.00107 -0.00244 -0.00534 -0.00784 0.35024 D7 0.24786 0.00140 -0.00123 0.10774 0.10656 0.35442 D8 -2.79984 -0.00087 0.00161 -0.00090 0.00071 -2.79914 D9 3.06373 0.00185 -0.00561 0.08118 0.07553 3.13927 D10 -0.09163 0.00199 0.00011 0.08453 0.08460 -0.00702 D11 0.02198 -0.00052 -0.00221 -0.03483 -0.03701 -0.01503 D12 -3.13338 -0.00038 0.00351 -0.03148 -0.02794 3.12187 Item Value Threshold Converged? Maximum Force 0.017708 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.120606 0.001800 NO RMS Displacement 0.042004 0.001200 NO Predicted change in Energy=-7.386807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625408 -1.229174 0.012049 2 1 0 -0.337137 -2.266120 0.105464 3 1 0 -1.695586 -1.088541 -0.048485 4 6 0 0.237847 -0.211029 0.002460 5 1 0 -0.127508 0.817896 -0.068418 6 6 0 1.705207 -0.317548 0.090302 7 1 0 2.196139 0.601229 0.420866 8 6 0 2.423099 -1.411093 -0.181686 9 1 0 3.499991 -1.434986 -0.103020 10 1 0 1.995343 -2.351942 -0.494640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080317 0.000000 3 H 1.081075 1.804377 0.000000 4 C 1.334885 2.136496 2.123860 0.000000 5 H 2.108287 3.096019 2.468555 1.094163 0.000000 6 C 2.503787 2.822823 3.489854 1.473841 2.161774 7 H 3.388013 3.839096 4.268622 2.160957 2.384466 8 C 3.060069 2.903864 4.133442 2.499878 3.389220 9 H 4.132132 3.931641 5.207400 3.485798 4.270296 10 H 2.895803 2.409969 3.926600 2.814144 3.838754 6 7 8 9 10 6 C 0.000000 7 H 1.092903 0.000000 8 C 1.336109 2.112822 0.000000 9 H 2.123039 2.473997 1.080026 0.000000 10 H 2.136609 3.098337 1.079867 1.805032 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 -1.529664 -0.499898 0.047571 2 1 0 -1.179749 -1.496200 0.275664 3 1 0 -2.604163 -0.439006 -0.054736 4 6 0 -0.732327 0.564403 -0.068350 5 1 0 -1.159333 1.550408 -0.274876 6 6 0 0.735374 0.566972 0.066014 7 1 0 1.156957 1.549816 0.291232 8 6 0 1.528804 -0.501612 -0.051388 9 1 0 2.602088 -0.444237 0.054567 10 1 0 1.171081 -1.499970 -0.254933 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1251945 5.6992769 4.5266317 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 70.5630141662 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000148 0.000056 -0.001340 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468615403491E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 0.001350222 0.000137753 0.001826399 2 1 0.000418582 0.000075925 -0.000751327 3 1 0.000172699 -0.000335796 -0.000333148 4 6 0.003067090 -0.000307747 -0.000983221 5 1 0.000123871 0.000589969 -0.000456742 6 6 -0.003655143 -0.002867552 0.001334532 7 1 0.000528604 0.000850433 -0.000575389 8 6 -0.002045737 0.002073080 0.000876928 9 1 0.000322251 -0.000434863 -0.000228507 10 1 -0.000282439 0.000218798 -0.000709525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655143 RMS 0.001318369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056720 RMS 0.001424583 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 3 4 5 DE= -7.25D-04 DEPred=-7.39D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.5411D+00 6.0942D-01 Trust test= 9.82D-01 RLast= 2.03D-01 DXMaxT set to 9.16D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.01517 0.02003 0.02488 0.02659 Eigenvalues --- 0.02685 0.03884 0.13916 0.15757 0.15999 Eigenvalues --- 0.16002 0.16098 0.16221 0.20137 0.23453 Eigenvalues --- 0.35356 0.36217 0.36429 0.36853 0.37894 Eigenvalues --- 0.38660 0.40526 0.54229 0.70352 RFO step: Lambda=-3.13709392D-04 EMin= 2.27227828D-03 Quartic linear search produced a step of 0.03577. Iteration 1 RMS(Cart)= 0.05335576 RMS(Int)= 0.00141865 Iteration 2 RMS(Cart)= 0.00211194 RMS(Int)= 0.00005243 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00005242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04150 -0.00003 0.00001 0.00060 0.00060 2.04211 R2 2.04294 -0.00020 -0.00006 -0.00078 -0.00085 2.04209 R3 2.52257 -0.00116 -0.00027 0.00022 -0.00005 2.52252 R4 2.06767 0.00054 -0.00009 0.00042 0.00033 2.06799 R5 2.78516 -0.00506 -0.00109 -0.00901 -0.01010 2.77506 R6 2.06529 0.00078 0.00004 0.00273 0.00276 2.06805 R7 2.52488 -0.00259 -0.00018 -0.00179 -0.00197 2.52291 R8 2.04095 0.00031 0.00000 -0.00006 -0.00005 2.04090 R9 2.04065 0.00013 0.00003 0.00060 0.00063 2.04129 A1 1.97562 0.00007 0.00006 0.00213 0.00217 1.97779 A2 2.16537 -0.00072 -0.00013 -0.00557 -0.00572 2.15966 A3 2.14188 0.00067 0.00008 0.00356 0.00361 2.14550 A4 2.09644 0.00203 0.00018 0.00617 0.00635 2.10279 A5 2.19974 -0.00345 -0.00015 -0.01366 -0.01381 2.18593 A6 1.98698 0.00141 -0.00003 0.00750 0.00747 1.99445 A7 1.98722 0.00136 0.00003 0.00901 0.00893 1.99615 A8 2.19193 -0.00247 0.00016 -0.01109 -0.01104 2.18089 A9 2.10397 0.00112 -0.00005 0.00232 0.00215 2.10613 A10 2.14007 0.00087 0.00007 0.00459 0.00454 2.14461 A11 2.16428 -0.00075 0.00004 -0.00380 -0.00389 2.16039 A12 1.97883 -0.00012 -0.00011 -0.00068 -0.00092 1.97791 D1 -3.11268 -0.00068 0.00106 -0.00881 -0.00775 -3.12043 D2 0.02068 -0.00063 0.00138 -0.00667 -0.00529 0.01539 D3 0.00045 0.00028 -0.00121 -0.00332 -0.00453 -0.00408 D4 3.13381 0.00033 -0.00089 -0.00118 -0.00207 3.13174 D5 -2.77939 -0.00018 0.00351 0.07441 0.07790 -2.70149 D6 0.35024 0.00046 -0.00028 0.09793 0.09766 0.44790 D7 0.35442 -0.00013 0.00381 0.07644 0.08023 0.43465 D8 -2.79914 0.00052 0.00003 0.09995 0.09999 -2.69915 D9 3.13927 -0.00044 0.00270 -0.01451 -0.01179 3.12747 D10 -0.00702 0.00027 0.00303 0.01694 0.01998 0.01295 D11 -0.01503 0.00024 -0.00132 0.01050 0.00916 -0.00586 D12 3.12187 0.00095 -0.00100 0.04195 0.04093 -3.12038 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.152992 0.001800 NO RMS Displacement 0.053271 0.001200 NO Predicted change in Energy=-1.634890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616780 -1.229336 0.031433 2 1 0 -0.318864 -2.257444 0.179802 3 1 0 -1.686268 -1.102403 -0.057105 4 6 0 0.241214 -0.207653 -0.011679 5 1 0 -0.121142 0.816280 -0.145208 6 6 0 1.699924 -0.320137 0.114823 7 1 0 2.192285 0.584757 0.484126 8 6 0 2.412582 -1.407166 -0.189960 9 1 0 3.487658 -1.448802 -0.095740 10 1 0 1.981379 -2.319406 -0.575600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080636 0.000000 3 H 1.080627 1.805558 0.000000 4 C 1.334859 2.133541 2.125518 0.000000 5 H 2.112204 3.097177 2.477645 1.094336 0.000000 6 C 2.490124 2.798730 3.479625 1.468499 2.162254 7 H 3.374420 3.804811 4.264107 2.163426 2.408653 8 C 3.042643 2.884526 4.112311 2.487057 3.371272 9 H 4.112268 3.901209 5.185652 3.476624 4.261042 10 H 2.882216 2.421897 3.898918 2.793865 3.799784 6 7 8 9 10 6 C 0.000000 7 H 1.094366 0.000000 8 C 1.335068 2.114398 0.000000 9 H 2.124668 2.479838 1.080000 0.000000 10 H 2.133771 3.098655 1.080202 1.804742 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 -1.520896 -0.498386 0.061714 2 1 0 -1.163901 -1.478503 0.344026 3 1 0 -2.592811 -0.454552 -0.068019 4 6 0 -0.727887 0.565017 -0.087156 5 1 0 -1.149380 1.538538 -0.355802 6 6 0 0.730135 0.565987 0.087945 7 1 0 1.152388 1.539990 0.353757 8 6 0 1.519239 -0.500457 -0.061783 9 1 0 2.591181 -0.458759 0.063115 10 1 0 1.158982 -1.479676 -0.341393 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0324106 5.7484975 4.5778199 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 70.6487329563 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000078 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466555692635E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000506382 0.000258902 0.001553850 2 1 0.000046439 -0.000063030 -0.000467287 3 1 0.000124942 -0.000284890 -0.000328493 4 6 -0.000551930 0.000137735 -0.000982062 5 1 0.000142389 0.000308497 -0.000169530 6 6 0.000142766 -0.000938394 0.000765454 7 1 -0.000133885 0.000030267 0.000186008 8 6 -0.000283937 0.001303685 -0.001302788 9 1 0.000195501 -0.000442071 0.000350770 10 1 -0.000188666 -0.000310702 0.000394077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553850 RMS 0.000584842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001294104 RMS 0.000411886 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.06D-04 DEPred=-1.63D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.5411D+00 5.6243D-01 Trust test= 1.26D+00 RLast= 1.87D-01 DXMaxT set to 9.16D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.01526 0.02000 0.02508 0.02680 Eigenvalues --- 0.03655 0.03850 0.13961 0.15558 0.16000 Eigenvalues --- 0.16013 0.16076 0.16372 0.19775 0.21456 Eigenvalues --- 0.35417 0.36157 0.36382 0.37239 0.37633 Eigenvalues --- 0.38613 0.41802 0.54229 0.70725 RFO step: Lambda=-1.82859654D-04 EMin= 1.33628090D-03 Quartic linear search produced a step of 0.41829. Iteration 1 RMS(Cart)= 0.08729645 RMS(Int)= 0.00349067 Iteration 2 RMS(Cart)= 0.00507916 RMS(Int)= 0.00004115 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00004072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04211 0.00001 0.00025 0.00034 0.00059 2.04270 R2 2.04209 -0.00013 -0.00035 -0.00082 -0.00118 2.04091 R3 2.52252 -0.00034 -0.00002 -0.00078 -0.00080 2.52172 R4 2.06799 0.00026 0.00014 0.00051 0.00065 2.06864 R5 2.77506 -0.00021 -0.00422 -0.00224 -0.00646 2.76860 R6 2.06805 0.00003 0.00116 0.00096 0.00211 2.07017 R7 2.52291 -0.00047 -0.00082 -0.00093 -0.00176 2.52116 R8 2.04090 0.00024 -0.00002 0.00059 0.00057 2.04147 R9 2.04129 0.00020 0.00026 0.00098 0.00125 2.04253 A1 1.97779 -0.00015 0.00091 -0.00023 0.00061 1.97840 A2 2.15966 -0.00016 -0.00239 -0.00287 -0.00533 2.15433 A3 2.14550 0.00033 0.00151 0.00351 0.00495 2.15045 A4 2.10279 0.00089 0.00266 0.00644 0.00909 2.11188 A5 2.18593 -0.00129 -0.00578 -0.01023 -0.01602 2.16991 A6 1.99445 0.00041 0.00313 0.00374 0.00686 2.00131 A7 1.99615 0.00014 0.00373 0.00303 0.00673 2.00288 A8 2.18089 -0.00059 -0.00462 -0.00538 -0.01002 2.17087 A9 2.10613 0.00044 0.00090 0.00241 0.00329 2.10941 A10 2.14461 0.00045 0.00190 0.00475 0.00654 2.15115 A11 2.16039 -0.00028 -0.00163 -0.00245 -0.00419 2.15620 A12 1.97791 -0.00016 -0.00039 -0.00157 -0.00207 1.97583 D1 -3.12043 -0.00035 -0.00324 -0.00755 -0.01079 -3.13123 D2 0.01539 -0.00046 -0.00221 -0.01760 -0.01982 -0.00443 D3 -0.00408 0.00037 -0.00190 0.01325 0.01136 0.00728 D4 3.13174 0.00025 -0.00087 0.00320 0.00233 3.13408 D5 -2.70149 0.00023 0.03259 0.13793 0.17051 -2.53098 D6 0.44790 0.00028 0.04085 0.12922 0.17007 0.61797 D7 0.43465 0.00013 0.03356 0.12845 0.16201 0.59666 D8 -2.69915 0.00018 0.04182 0.11973 0.16157 -2.53758 D9 3.12747 0.00036 -0.00493 0.02746 0.02253 -3.13318 D10 0.01295 -0.00045 0.00836 -0.00803 0.00034 0.01329 D11 -0.00586 0.00042 0.00383 0.01823 0.02206 0.01619 D12 -3.12038 -0.00039 0.01712 -0.01726 -0.00014 -3.12052 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.235888 0.001800 NO RMS Displacement 0.087290 0.001200 NO Predicted change in Energy=-1.213307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614860 -1.223980 0.069507 2 1 0 -0.314016 -2.235890 0.301838 3 1 0 -1.681286 -1.113603 -0.060723 4 6 0 0.244108 -0.208924 -0.042547 5 1 0 -0.105605 0.803139 -0.270034 6 6 0 1.693070 -0.329038 0.137846 7 1 0 2.171703 0.541796 0.598980 8 6 0 2.411761 -1.393019 -0.224582 9 1 0 3.479344 -1.465278 -0.075941 10 1 0 1.987768 -2.266512 -0.699452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080948 0.000000 3 H 1.080003 1.805660 0.000000 4 C 1.334437 2.130422 2.127421 0.000000 5 H 2.117507 3.099382 2.490077 1.094678 0.000000 6 C 2.476314 2.773333 3.470051 1.465080 2.164121 7 H 3.341144 3.739336 4.245125 2.165816 2.451452 8 C 3.045570 2.901277 4.105844 2.476678 3.341003 9 H 4.103887 3.889234 5.172621 3.470777 4.246792 10 H 2.907207 2.510325 3.898607 2.775887 3.740236 6 7 8 9 10 6 C 0.000000 7 H 1.095485 0.000000 8 C 1.334139 2.116458 0.000000 9 H 2.127798 2.488733 1.080301 0.000000 10 H 2.131132 3.099412 1.080862 1.804312 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 -1.520213 -0.491536 0.086747 2 1 0 -1.165917 -1.445377 0.451589 3 1 0 -2.585316 -0.469869 -0.090719 4 6 0 -0.723027 0.558164 -0.121443 5 1 0 -1.126260 1.509444 -0.483091 6 6 0 0.722118 0.558710 0.119423 7 1 0 1.125884 1.509138 0.485136 8 6 0 1.520474 -0.490339 -0.085639 9 1 0 2.583584 -0.471954 0.105430 10 1 0 1.171919 -1.441374 -0.462871 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1178350 5.7287207 4.6247630 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 70.6899072695 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000267 0.000677 -0.000544 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465285214161E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000014725 0.000003768 -0.000274839 2 1 -0.000205980 -0.000108855 0.000165976 3 1 -0.000048773 -0.000021298 0.000159178 4 6 -0.003313900 0.000782925 -0.000644354 5 1 0.000240258 -0.000138132 -0.000035304 6 6 0.003577963 0.000167116 0.001050051 7 1 -0.000665603 -0.000321335 -0.000040232 8 6 0.000440474 -0.000424432 -0.000099214 9 1 -0.000011780 0.000238265 -0.000371539 10 1 -0.000027385 -0.000178020 0.000090278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577963 RMS 0.000955226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003397206 RMS 0.000659423 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.27D-04 DEPred=-1.21D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.5411D+00 1.0071D+00 Trust test= 1.05D+00 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.01525 0.01996 0.02675 0.02789 Eigenvalues --- 0.03710 0.03917 0.13975 0.15756 0.16003 Eigenvalues --- 0.16015 0.16082 0.16695 0.19543 0.21386 Eigenvalues --- 0.35475 0.36236 0.36463 0.37287 0.38115 Eigenvalues --- 0.38595 0.46816 0.54445 0.81728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.11437001D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11633 -0.11633 Iteration 1 RMS(Cart)= 0.05882193 RMS(Int)= 0.00149905 Iteration 2 RMS(Cart)= 0.00241188 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 0.00008 0.00007 0.00019 0.00025 2.04295 R2 2.04091 0.00003 -0.00014 -0.00030 -0.00043 2.04048 R3 2.52172 0.00025 -0.00009 -0.00107 -0.00117 2.52055 R4 2.06864 -0.00020 0.00008 -0.00065 -0.00058 2.06807 R5 2.76860 0.00340 -0.00075 0.00415 0.00340 2.77200 R6 2.07017 -0.00056 0.00025 -0.00118 -0.00093 2.06923 R7 2.52116 0.00061 -0.00020 -0.00087 -0.00107 2.52008 R8 2.04147 -0.00008 0.00007 -0.00021 -0.00014 2.04133 R9 2.04253 0.00011 0.00015 0.00045 0.00059 2.04312 A1 1.97840 -0.00019 0.00007 -0.00025 -0.00019 1.97820 A2 2.15433 0.00026 -0.00062 -0.00073 -0.00136 2.15298 A3 2.15045 -0.00008 0.00058 0.00096 0.00153 2.15198 A4 2.11188 -0.00007 0.00106 0.00456 0.00561 2.11750 A5 2.16991 0.00051 -0.00186 -0.00507 -0.00694 2.16297 A6 2.00131 -0.00044 0.00080 0.00048 0.00127 2.00258 A7 2.00288 -0.00072 0.00078 -0.00067 0.00009 2.00298 A8 2.17087 0.00053 -0.00117 -0.00436 -0.00555 2.16532 A9 2.10941 0.00019 0.00038 0.00495 0.00531 2.11472 A10 2.15115 -0.00012 0.00076 0.00127 0.00201 2.15315 A11 2.15620 0.00011 -0.00049 -0.00170 -0.00221 2.15399 A12 1.97583 0.00001 -0.00024 0.00038 0.00012 1.97595 D1 -3.13123 0.00017 -0.00126 0.00359 0.00234 -3.12889 D2 -0.00443 0.00011 -0.00231 0.00069 -0.00162 -0.00605 D3 0.00728 -0.00010 0.00132 -0.00366 -0.00233 0.00495 D4 3.13408 -0.00016 0.00027 -0.00656 -0.00629 3.12778 D5 -2.53098 0.00006 0.01984 0.08456 0.10441 -2.42657 D6 0.61797 0.00028 0.01978 0.09700 0.11677 0.73475 D7 0.59666 0.00001 0.01885 0.08186 0.10072 0.69738 D8 -2.53758 0.00022 0.01880 0.09430 0.11309 -2.42449 D9 -3.13318 -0.00048 0.00262 -0.01882 -0.01621 3.13379 D10 0.01329 -0.00025 0.00004 -0.00565 -0.00562 0.00767 D11 0.01619 -0.00025 0.00257 -0.00564 -0.00306 0.01313 D12 -3.12052 -0.00002 -0.00002 0.00754 0.00753 -3.11299 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.160739 0.001800 NO RMS Displacement 0.058981 0.001200 NO Predicted change in Energy=-3.978237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621394 -1.218766 0.090399 2 1 0 -0.329998 -2.216723 0.386898 3 1 0 -1.684763 -1.111471 -0.063376 4 6 0 0.245390 -0.216539 -0.062240 5 1 0 -0.087863 0.784645 -0.352455 6 6 0 1.689990 -0.342552 0.159087 7 1 0 2.150944 0.506923 0.673790 8 6 0 2.419061 -1.384549 -0.242299 9 1 0 3.484079 -1.462504 -0.079357 10 1 0 2.006542 -2.229773 -0.775554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081083 0.000000 3 H 1.079775 1.805468 0.000000 4 C 1.333819 2.129209 2.127533 0.000000 5 H 2.120008 3.100562 2.495779 1.094373 0.000000 6 C 2.472845 2.764917 3.468383 1.466879 2.166336 7 H 3.317259 3.695352 4.227914 2.167088 2.478419 8 C 3.063093 2.940362 4.116790 2.474169 3.316957 9 H 4.116203 3.915791 5.180773 3.470133 4.228833 10 H 2.945854 2.609767 3.922184 2.768318 3.694897 6 7 8 9 10 6 C 0.000000 7 H 1.094991 0.000000 8 C 1.333571 2.118672 0.000000 9 H 2.128357 2.494619 1.080227 0.000000 10 H 2.129639 3.100154 1.081174 1.804580 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 -1.528196 -0.483309 0.098672 2 1 0 -1.188698 -1.415971 0.527184 3 1 0 -2.588143 -0.467572 -0.106698 4 6 0 -0.719745 0.549310 -0.144594 5 1 0 -1.101462 1.483101 -0.568833 6 6 0 0.718409 0.548994 0.144276 7 1 0 1.101592 1.483796 0.566558 8 6 0 1.528610 -0.482288 -0.097478 9 1 0 2.587952 -0.467746 0.113409 10 1 0 1.194291 -1.411854 -0.536881 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3248180 5.6619810 4.6359880 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 70.6665969379 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 0.001143 -0.000016 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464827990253E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 -0.000259622 -0.000045060 -0.000059005 2 1 -0.000169042 -0.000139085 0.000030155 3 1 -0.000119774 -0.000005629 -0.000034236 4 6 -0.002487889 0.000574516 0.000144227 5 1 0.000316843 -0.000224828 -0.000043113 6 6 0.002925658 0.000746892 -0.000010834 7 1 -0.000656794 -0.000416681 0.000217218 8 6 0.000572413 -0.000327634 -0.000649067 9 1 -0.000100050 0.000126728 0.000038294 10 1 -0.000021744 -0.000289217 0.000366360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925658 RMS 0.000768165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002686179 RMS 0.000588410 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.57D-05 DEPred=-3.98D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.6938D+00 6.5763D-01 Trust test= 1.15D+00 RLast= 2.19D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01600 0.02140 0.02644 0.02682 Eigenvalues --- 0.03852 0.04112 0.14022 0.15705 0.15996 Eigenvalues --- 0.16007 0.16049 0.16374 0.19696 0.22102 Eigenvalues --- 0.35461 0.36266 0.36478 0.37219 0.38294 Eigenvalues --- 0.38595 0.44255 0.54370 0.78791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.65758088D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15254 -0.17497 0.02244 Iteration 1 RMS(Cart)= 0.02169031 RMS(Int)= 0.00020569 Iteration 2 RMS(Cart)= 0.00025787 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04295 0.00009 0.00003 0.00016 0.00018 2.04313 R2 2.04048 0.00012 -0.00004 0.00023 0.00019 2.04067 R3 2.52055 0.00049 -0.00016 -0.00008 -0.00024 2.52031 R4 2.06807 -0.00029 -0.00010 -0.00065 -0.00076 2.06731 R5 2.77200 0.00269 0.00066 0.00422 0.00488 2.77688 R6 2.06923 -0.00050 -0.00019 -0.00120 -0.00139 2.06784 R7 2.52008 0.00070 -0.00012 -0.00016 -0.00029 2.51980 R8 2.04133 -0.00010 -0.00003 -0.00014 -0.00017 2.04116 R9 2.04312 0.00005 0.00006 0.00015 0.00022 2.04334 A1 1.97820 -0.00015 -0.00004 -0.00069 -0.00073 1.97747 A2 2.15298 0.00026 -0.00009 0.00066 0.00057 2.15354 A3 2.15198 -0.00012 0.00012 0.00007 0.00019 2.15217 A4 2.11750 -0.00023 0.00065 0.00209 0.00273 2.12023 A5 2.16297 0.00093 -0.00070 0.00052 -0.00019 2.16278 A6 2.00258 -0.00070 0.00004 -0.00249 -0.00246 2.00012 A7 2.00298 -0.00077 -0.00014 -0.00295 -0.00310 1.99988 A8 2.16532 0.00069 -0.00062 -0.00003 -0.00065 2.16466 A9 2.11472 0.00008 0.00074 0.00310 0.00383 2.11855 A10 2.15315 -0.00024 0.00016 -0.00040 -0.00025 2.15291 A11 2.15399 0.00021 -0.00024 0.00010 -0.00015 2.15384 A12 1.97595 0.00003 0.00006 0.00040 0.00046 1.97640 D1 -3.12889 -0.00003 0.00060 -0.00829 -0.00769 -3.13658 D2 -0.00605 0.00006 0.00020 -0.00006 0.00014 -0.00591 D3 0.00495 -0.00003 -0.00061 -0.00144 -0.00206 0.00289 D4 3.12778 0.00006 -0.00101 0.00678 0.00578 3.13356 D5 -2.42657 0.00010 0.01210 0.03059 0.04270 -2.38387 D6 0.73475 -0.00009 0.01400 0.02368 0.03768 0.77243 D7 0.69738 0.00019 0.01173 0.03837 0.05009 0.74747 D8 -2.42449 0.00000 0.01362 0.03146 0.04508 -2.37941 D9 3.13379 0.00009 -0.00298 0.00177 -0.00120 3.13259 D10 0.00767 -0.00029 -0.00086 -0.00663 -0.00750 0.00017 D11 0.01313 -0.00010 -0.00096 -0.00550 -0.00646 0.00667 D12 -3.11299 -0.00049 0.00115 -0.01391 -0.01276 -3.12575 Item Value Threshold Converged? Maximum Force 0.002686 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.057672 0.001800 NO RMS Displacement 0.021710 0.001200 NO Predicted change in Energy=-1.828901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625945 -1.215929 0.100168 2 1 0 -0.339974 -2.209620 0.415996 3 1 0 -1.687733 -1.109325 -0.065294 4 6 0 0.244955 -0.219690 -0.066496 5 1 0 -0.079656 0.775923 -0.382974 6 6 0 1.690602 -0.347157 0.164100 7 1 0 2.141422 0.491922 0.702710 8 6 0 2.424291 -1.380016 -0.251722 9 1 0 3.488278 -1.458745 -0.083125 10 1 0 2.015746 -2.218673 -0.798469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081180 0.000000 3 H 1.079878 1.805199 0.000000 4 C 1.333693 2.129498 2.127613 0.000000 5 H 2.121163 3.101546 2.498198 1.093973 0.000000 6 C 2.474922 2.766850 3.470831 1.469461 2.166659 7 H 3.307285 3.679383 4.220931 2.166716 2.488484 8 C 3.074848 2.962305 4.125139 2.475917 3.306818 9 H 4.125456 3.932995 5.187823 3.471985 4.220641 10 H 2.965059 2.650363 3.934966 2.769010 3.678444 6 7 8 9 10 6 C 0.000000 7 H 1.094255 0.000000 8 C 1.333418 2.120167 0.000000 9 H 2.128001 2.497331 1.080136 0.000000 10 H 2.129514 3.101073 1.081289 1.804870 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 -1.533910 -0.479259 0.103047 2 1 0 -1.202544 -1.405546 0.551530 3 1 0 -2.591016 -0.465439 -0.117116 4 6 0 -0.719354 0.545728 -0.151195 5 1 0 -1.089329 1.471234 -0.602119 6 6 0 0.718565 0.545064 0.151630 7 1 0 1.089968 1.471949 0.599221 8 6 0 1.534074 -0.478887 -0.102287 9 1 0 2.591494 -0.464574 0.117600 10 1 0 1.205184 -1.403494 -0.556291 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4274796 5.6211741 4.6302868 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 70.6361654848 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000613 0.000105 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464600216663E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 -0.000006197 0.000046835 -0.000385653 2 1 -0.000110740 0.000001165 0.000173360 3 1 -0.000090452 0.000077430 0.000138059 4 6 -0.000991340 -0.000060094 -0.000182571 5 1 0.000164136 -0.000099682 0.000200803 6 6 0.001133151 0.000415542 0.000144002 7 1 -0.000314830 -0.000160226 0.000014731 8 6 0.000223970 -0.000262306 -0.000216416 9 1 -0.000045345 0.000124516 -0.000016238 10 1 0.000037647 -0.000083179 0.000129923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133151 RMS 0.000323249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023634 RMS 0.000282848 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.28D-05 DEPred=-1.83D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.6938D+00 2.7182D-01 Trust test= 1.25D+00 RLast= 9.06D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.01753 0.02127 0.02416 0.02679 Eigenvalues --- 0.03956 0.04256 0.13721 0.14604 0.15819 Eigenvalues --- 0.16007 0.16025 0.16120 0.19896 0.22271 Eigenvalues --- 0.35103 0.35772 0.36357 0.36696 0.37472 Eigenvalues --- 0.38622 0.39935 0.54266 0.70728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.63887524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24918 -0.12744 -0.30476 0.18303 Iteration 1 RMS(Cart)= 0.00591946 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04313 0.00002 -0.00003 -0.00004 -0.00007 2.04307 R2 2.04067 0.00008 0.00021 0.00020 0.00041 2.04109 R3 2.52031 0.00003 -0.00006 -0.00039 -0.00044 2.51987 R4 2.06731 -0.00020 -0.00038 -0.00017 -0.00054 2.06676 R5 2.77688 0.00102 0.00281 -0.00009 0.00272 2.77960 R6 2.06784 -0.00025 -0.00085 -0.00022 -0.00106 2.06678 R7 2.51980 0.00032 0.00012 -0.00018 -0.00006 2.51974 R8 2.04116 -0.00006 -0.00016 0.00011 -0.00005 2.04111 R9 2.04334 -0.00002 -0.00010 -0.00005 -0.00015 2.04319 A1 1.97747 -0.00005 -0.00032 -0.00045 -0.00076 1.97671 A2 2.15354 0.00015 0.00095 0.00048 0.00143 2.15497 A3 2.15217 -0.00010 -0.00067 -0.00003 -0.00070 2.15147 A4 2.12023 -0.00021 -0.00030 0.00057 0.00026 2.12049 A5 2.16278 0.00068 0.00204 0.00131 0.00334 2.16612 A6 2.00012 -0.00048 -0.00171 -0.00196 -0.00369 1.99644 A7 1.99988 -0.00044 -0.00199 -0.00168 -0.00367 1.99621 A8 2.16466 0.00044 0.00100 0.00095 0.00194 2.16660 A9 2.11855 0.00000 0.00100 0.00074 0.00174 2.12029 A10 2.15291 -0.00018 -0.00101 -0.00038 -0.00139 2.15152 A11 2.15384 0.00016 0.00046 0.00052 0.00099 2.15483 A12 1.97640 0.00003 0.00051 -0.00009 0.00042 1.97682 D1 -3.13658 0.00022 0.00034 0.00656 0.00690 -3.12968 D2 -0.00591 0.00008 0.00347 -0.00398 -0.00052 -0.00643 D3 0.00289 -0.00007 -0.00288 0.00311 0.00023 0.00312 D4 3.13356 -0.00021 0.00025 -0.00743 -0.00718 3.12638 D5 -2.38387 0.00009 -0.00786 0.01146 0.00360 -2.38028 D6 0.77243 0.00006 -0.00752 0.01043 0.00290 0.77534 D7 0.74747 -0.00004 -0.00491 0.00158 -0.00333 0.74415 D8 -2.37941 -0.00007 -0.00457 0.00055 -0.00402 -2.38343 D9 3.13259 -0.00004 -0.00640 0.00261 -0.00379 3.12881 D10 0.00017 -0.00011 -0.00261 -0.00465 -0.00727 -0.00710 D11 0.00667 -0.00007 -0.00602 0.00153 -0.00449 0.00219 D12 -3.12575 -0.00014 -0.00224 -0.00573 -0.00797 -3.13372 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.014619 0.001800 NO RMS Displacement 0.005916 0.001200 NO Predicted change in Energy=-7.968157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629154 -1.215857 0.098615 2 1 0 -0.347710 -2.210457 0.415524 3 1 0 -1.691369 -1.104021 -0.062009 4 6 0 0.244547 -0.222471 -0.068537 5 1 0 -0.077421 0.775282 -0.379943 6 6 0 1.691650 -0.349116 0.162553 7 1 0 2.137679 0.490780 0.702732 8 6 0 2.428399 -1.379808 -0.253138 9 1 0 3.492911 -1.453073 -0.085567 10 1 0 2.022454 -2.222567 -0.795339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081144 0.000000 3 H 1.080096 1.804899 0.000000 4 C 1.333458 2.130064 2.127192 0.000000 5 H 2.120863 3.101686 2.497537 1.093685 0.000000 6 C 2.478197 2.772647 3.473489 1.470901 2.165221 7 H 3.306499 3.681892 4.217799 2.165071 2.481893 8 C 3.082084 2.973864 4.133410 2.478451 3.307510 9 H 4.132991 3.946529 5.196071 3.473693 4.218944 10 H 2.973827 2.661581 3.947329 2.773009 3.683629 6 7 8 9 10 6 C 0.000000 7 H 1.093692 0.000000 8 C 1.333388 2.120685 0.000000 9 H 2.127164 2.497325 1.080107 0.000000 10 H 2.129978 3.101571 1.081210 1.805031 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 -1.537519 -0.478464 0.101756 2 1 0 -1.211002 -1.405886 0.551363 3 1 0 -2.595522 -0.458712 -0.114688 4 6 0 -0.719689 0.543680 -0.152183 5 1 0 -1.087067 1.472168 -0.598377 6 6 0 0.719491 0.543727 0.151643 7 1 0 1.085985 1.471222 0.600638 8 6 0 1.537824 -0.478002 -0.101980 9 1 0 2.595397 -0.458558 0.116637 10 1 0 1.211566 -1.405881 -0.550991 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4972293 5.5994141 4.6179155 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 70.6132888257 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000261 0.000032 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464530086967E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000046274 0.000023695 0.000010726 2 1 0.000020338 -0.000001869 -0.000033703 3 1 -0.000002629 0.000010357 -0.000057522 4 6 0.000049670 -0.000023133 0.000351524 5 1 -0.000000466 -0.000027926 -0.000118569 6 6 -0.000085687 0.000067711 -0.000187270 7 1 0.000017264 0.000021297 0.000002415 8 6 0.000020565 -0.000162218 0.000100886 9 1 0.000006747 0.000027473 -0.000010398 10 1 0.000020472 0.000064611 -0.000058089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351524 RMS 0.000089954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105577 RMS 0.000047311 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.01D-06 DEPred=-7.97D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.6938D+00 5.6870D-02 Trust test= 8.80D-01 RLast= 1.90D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.01796 0.02254 0.02642 0.02740 Eigenvalues --- 0.03984 0.04480 0.12995 0.14391 0.15795 Eigenvalues --- 0.16007 0.16020 0.16097 0.19669 0.21107 Eigenvalues --- 0.34882 0.35613 0.36346 0.36792 0.37361 Eigenvalues --- 0.38604 0.40120 0.54142 0.69367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.13361320D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71469 0.41749 -0.12176 -0.06846 0.05804 Iteration 1 RMS(Cart)= 0.00077924 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00001 -0.00003 -0.00002 2.04304 R2 2.04109 0.00001 -0.00003 0.00007 0.00004 2.04113 R3 2.51987 -0.00002 0.00013 -0.00017 -0.00004 2.51983 R4 2.06676 0.00001 0.00001 0.00003 0.00004 2.06681 R5 2.77960 -0.00005 0.00028 -0.00043 -0.00015 2.77945 R6 2.06678 0.00002 -0.00001 0.00009 0.00008 2.06686 R7 2.51974 0.00007 0.00007 0.00004 0.00011 2.51985 R8 2.04111 0.00000 -0.00004 0.00007 0.00002 2.04113 R9 2.04319 -0.00003 0.00000 -0.00008 -0.00007 2.04312 A1 1.97671 0.00003 0.00008 0.00002 0.00011 1.97682 A2 2.15497 -0.00001 -0.00004 0.00004 0.00000 2.15498 A3 2.15147 -0.00002 -0.00005 -0.00006 -0.00010 2.15137 A4 2.12049 -0.00007 -0.00018 -0.00010 -0.00028 2.12021 A5 2.16612 0.00011 -0.00012 0.00060 0.00048 2.16660 A6 1.99644 -0.00004 0.00034 -0.00049 -0.00015 1.99629 A7 1.99621 -0.00002 0.00025 -0.00031 -0.00007 1.99614 A8 2.16660 0.00005 -0.00012 0.00037 0.00025 2.16685 A9 2.12029 -0.00003 -0.00013 -0.00005 -0.00017 2.12011 A10 2.15152 -0.00002 0.00001 -0.00014 -0.00013 2.15139 A11 2.15483 0.00001 -0.00008 0.00014 0.00006 2.15489 A12 1.97682 0.00002 0.00006 0.00000 0.00006 1.97689 D1 -3.12968 -0.00009 -0.00233 -0.00003 -0.00237 -3.13204 D2 -0.00643 0.00003 0.00130 0.00039 0.00169 -0.00473 D3 0.00312 -0.00001 -0.00102 -0.00023 -0.00126 0.00187 D4 3.12638 0.00010 0.00261 0.00018 0.00280 3.12917 D5 -2.38028 -0.00004 -0.00419 0.00298 -0.00122 -2.38149 D6 0.77534 -0.00005 -0.00450 0.00257 -0.00193 0.77341 D7 0.74415 0.00007 -0.00078 0.00337 0.00258 0.74673 D8 -2.38343 0.00006 -0.00109 0.00297 0.00187 -2.38156 D9 3.12881 -0.00001 -0.00055 0.00062 0.00006 3.12887 D10 -0.00710 0.00008 0.00100 0.00103 0.00204 -0.00506 D11 0.00219 -0.00003 -0.00089 0.00019 -0.00070 0.00149 D12 -3.13372 0.00007 0.00067 0.00060 0.00128 -3.13244 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-7.767611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629332 -1.215822 0.099154 2 1 0 -0.348133 -2.210504 0.415986 3 1 0 -1.691323 -1.104069 -0.063143 4 6 0 0.244494 -0.222428 -0.067145 5 1 0 -0.077283 0.774759 -0.380633 6 6 0 1.691714 -0.349050 0.162726 7 1 0 2.138114 0.490861 0.702659 8 6 0 2.428314 -1.379951 -0.252899 9 1 0 3.492965 -1.452872 -0.085981 10 1 0 2.022454 -2.222232 -0.795831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081132 0.000000 3 H 1.080118 1.804971 0.000000 4 C 1.333438 2.130039 2.127133 0.000000 5 H 2.120699 3.101573 2.497183 1.093708 0.000000 6 C 2.478425 2.773107 3.473617 1.470823 2.165072 7 H 3.306923 3.682523 4.218394 2.164989 2.482358 8 C 3.082220 2.974203 4.133223 2.478595 3.307130 9 H 4.133255 3.947152 5.196059 3.473746 4.218510 10 H 2.974194 2.662390 3.947057 2.773326 3.682830 6 7 8 9 10 6 C 0.000000 7 H 1.093733 0.000000 8 C 1.333447 2.120671 0.000000 9 H 2.127154 2.497133 1.080120 0.000000 10 H 2.130030 3.101568 1.081172 1.805049 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 -1.537697 -0.478332 0.101804 2 1 0 -1.211513 -1.405775 0.551582 3 1 0 -2.595362 -0.458854 -0.116417 4 6 0 -0.719708 0.543840 -0.151408 5 1 0 -1.086663 1.471444 -0.599841 6 6 0 0.719607 0.543776 0.151394 7 1 0 1.086465 1.471365 0.599999 8 6 0 1.537790 -0.478254 -0.101813 9 1 0 2.595485 -0.458536 0.116250 10 1 0 1.211639 -1.405829 -0.551439 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4972321 5.5989863 4.6174550 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 70.6125452647 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000005 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523112110E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 -0.000038947 -0.000008788 -0.000008845 2 1 0.000013283 0.000003355 0.000006268 3 1 -0.000001449 0.000016485 0.000000981 4 6 0.000055779 -0.000050556 0.000012335 5 1 -0.000009145 0.000015176 -0.000005362 6 6 -0.000031224 -0.000001757 -0.000004540 7 1 0.000015753 0.000012162 -0.000001794 8 6 -0.000002202 -0.000021102 -0.000003427 9 1 -0.000003789 0.000011824 0.000008584 10 1 0.000001941 0.000023201 -0.000004199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055779 RMS 0.000019134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044983 RMS 0.000014187 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -6.97D-07 DEPred=-7.77D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 6.33D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.01902 0.02400 0.02635 0.02827 Eigenvalues --- 0.04196 0.04681 0.13214 0.14399 0.15708 Eigenvalues --- 0.16007 0.16022 0.16076 0.18594 0.20597 Eigenvalues --- 0.35159 0.35678 0.36348 0.36795 0.37404 Eigenvalues --- 0.38589 0.40143 0.54495 0.70175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.63634796D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07354 -0.06668 -0.01095 0.03034 -0.02625 Iteration 1 RMS(Cart)= 0.00239565 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 2.04306 R2 2.04113 0.00000 -0.00001 0.00002 0.00001 2.04114 R3 2.51983 0.00001 -0.00004 0.00003 -0.00001 2.51983 R4 2.06681 0.00002 -0.00001 0.00006 0.00005 2.06685 R5 2.77945 -0.00002 0.00008 -0.00013 -0.00005 2.77940 R6 2.06686 0.00001 -0.00002 0.00006 0.00004 2.06689 R7 2.51985 -0.00001 -0.00002 -0.00004 -0.00006 2.51979 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04312 -0.00002 0.00001 -0.00005 -0.00004 2.04308 A1 1.97682 0.00002 0.00000 0.00011 0.00011 1.97693 A2 2.15498 -0.00001 -0.00003 -0.00006 -0.00009 2.15489 A3 2.15137 -0.00001 0.00003 -0.00005 -0.00003 2.15134 A4 2.12021 -0.00003 0.00012 -0.00009 0.00003 2.12024 A5 2.16660 0.00004 -0.00012 0.00019 0.00007 2.16667 A6 1.99629 -0.00002 0.00001 -0.00010 -0.00010 1.99620 A7 1.99614 0.00001 -0.00001 0.00004 0.00003 1.99617 A8 2.16685 0.00001 -0.00011 0.00002 -0.00009 2.16676 A9 2.12011 -0.00001 0.00012 -0.00006 0.00007 2.12018 A10 2.15139 -0.00001 0.00003 -0.00009 -0.00005 2.15134 A11 2.15489 0.00000 -0.00005 0.00000 -0.00005 2.15484 A12 1.97689 0.00002 0.00001 0.00009 0.00010 1.97699 D1 -3.13204 0.00001 -0.00003 0.00006 0.00003 -3.13202 D2 -0.00473 0.00000 0.00008 -0.00012 -0.00004 -0.00477 D3 0.00187 0.00000 -0.00014 0.00007 -0.00008 0.00179 D4 3.12917 -0.00001 -0.00003 -0.00011 -0.00014 3.12903 D5 -2.38149 0.00000 0.00250 0.00179 0.00429 -2.37720 D6 0.77341 0.00001 0.00279 0.00160 0.00439 0.77779 D7 0.74673 0.00000 0.00261 0.00162 0.00423 0.75096 D8 -2.38156 0.00001 0.00289 0.00143 0.00433 -2.37723 D9 3.12887 0.00000 -0.00044 0.00053 0.00008 3.12895 D10 -0.00506 0.00001 -0.00002 0.00026 0.00025 -0.00481 D11 0.00149 0.00001 -0.00014 0.00032 0.00019 0.00167 D12 -3.13244 0.00002 0.00029 0.00006 0.00035 -3.13209 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006275 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-5.514333D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629809 -1.215592 0.100070 2 1 0 -0.349201 -2.209679 0.419306 3 1 0 -1.691651 -1.103645 -0.063108 4 6 0 0.244598 -0.222987 -0.067844 5 1 0 -0.076475 0.773692 -0.383744 6 6 0 1.691581 -0.349671 0.163300 7 1 0 2.137218 0.489300 0.705362 8 6 0 2.428795 -1.379532 -0.253706 9 1 0 3.493274 -1.452572 -0.085765 10 1 0 2.023658 -2.220622 -0.798978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805050 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120732 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773078 3.473614 1.470794 2.165000 7 H 3.305975 3.680841 4.217613 2.164996 2.483438 8 C 3.083357 2.976467 4.134068 2.478479 3.306004 9 H 4.134067 3.948788 5.196702 3.473629 4.217601 10 H 2.976451 2.667358 3.948755 2.773113 3.680882 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127093 2.497126 1.080118 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116202 5.5952052 4.6174498 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 70.6110067763 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000071 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522497673E-01 A.U. after 9 cycles NFock= 8 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 -0.000013806 0.000002143 -0.000003585 2 1 0.000008151 0.000002982 0.000000072 3 1 0.000003879 0.000009957 0.000000310 4 6 0.000004874 -0.000029563 0.000005077 5 1 -0.000008689 0.000010114 -0.000003529 6 6 -0.000013006 0.000010698 0.000007734 7 1 0.000005952 0.000005407 0.000000754 8 6 0.000013974 -0.000023220 -0.000012092 9 1 -0.000000453 0.000005587 0.000003325 10 1 -0.000000875 0.000005895 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029563 RMS 0.000009802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018194 RMS 0.000007131 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 7 8 9 10 11 12 DE= -6.14D-08 DEPred=-5.51D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.64D-03 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01899 0.02387 0.02633 0.02892 Eigenvalues --- 0.04211 0.04686 0.13353 0.13555 0.15152 Eigenvalues --- 0.15938 0.16007 0.16081 0.16915 0.20474 Eigenvalues --- 0.35190 0.35723 0.36311 0.36738 0.37376 Eigenvalues --- 0.38588 0.40227 0.55383 0.70373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.48494706D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14515 -0.10770 -0.02437 -0.02065 0.00757 Iteration 1 RMS(Cart)= 0.00018926 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04114 0.00000 0.00001 -0.00001 0.00000 2.04113 R3 2.51983 -0.00001 -0.00001 -0.00002 -0.00003 2.51980 R4 2.06685 0.00001 0.00001 0.00004 0.00005 2.06690 R5 2.77940 0.00001 -0.00001 0.00001 -0.00001 2.77939 R6 2.06689 0.00001 0.00001 0.00002 0.00002 2.06692 R7 2.51979 0.00002 0.00000 0.00003 0.00003 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04308 -0.00001 -0.00001 -0.00001 -0.00002 2.04306 A1 1.97693 0.00001 0.00002 0.00008 0.00010 1.97703 A2 2.15489 0.00000 0.00000 -0.00004 -0.00004 2.15485 A3 2.15134 -0.00001 -0.00002 -0.00004 -0.00006 2.15128 A4 2.12024 -0.00001 -0.00002 -0.00006 -0.00008 2.12016 A5 2.16667 0.00002 0.00007 0.00004 0.00011 2.16678 A6 1.99620 0.00000 -0.00005 0.00002 -0.00003 1.99617 A7 1.99617 0.00000 -0.00002 0.00002 0.00000 1.99617 A8 2.16676 0.00001 0.00003 0.00000 0.00003 2.16679 A9 2.12018 -0.00001 0.00000 -0.00003 -0.00003 2.12015 A10 2.15134 -0.00001 -0.00003 -0.00003 -0.00006 2.15128 A11 2.15484 0.00000 0.00001 -0.00001 0.00000 2.15484 A12 1.97699 0.00001 0.00002 0.00004 0.00006 1.97705 D1 -3.13202 0.00000 0.00006 -0.00008 -0.00001 -3.13203 D2 -0.00477 0.00000 0.00005 -0.00009 -0.00004 -0.00481 D3 0.00179 0.00000 -0.00004 -0.00001 -0.00005 0.00174 D4 3.12903 0.00000 -0.00005 -0.00002 -0.00008 3.12895 D5 -2.37720 0.00000 0.00030 -0.00009 0.00021 -2.37699 D6 0.77779 0.00000 0.00032 -0.00002 0.00029 0.77809 D7 0.75096 0.00000 0.00029 -0.00010 0.00019 0.75115 D8 -2.37723 0.00000 0.00030 -0.00004 0.00027 -2.37697 D9 3.12895 0.00000 -0.00003 0.00001 -0.00001 3.12894 D10 -0.00481 0.00000 0.00007 -0.00008 0.00000 -0.00482 D11 0.00167 0.00000 -0.00001 0.00008 0.00007 0.00174 D12 -3.13209 0.00000 0.00009 -0.00001 0.00008 -3.13201 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-4.542049D-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) 1.0937 -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) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2698 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.466 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4807 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.372 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.146 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4775 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2624 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.273 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4513 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2734 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1024 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2803 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2036 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5643 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0267 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2054 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2757 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2758 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0959 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629809 -1.215592 0.100070 2 1 0 -0.349201 -2.209679 0.419306 3 1 0 -1.691651 -1.103645 -0.063108 4 6 0 0.244598 -0.222987 -0.067844 5 1 0 -0.076475 0.773692 -0.383744 6 6 0 1.691581 -0.349671 0.163300 7 1 0 2.137218 0.489300 0.705362 8 6 0 2.428795 -1.379532 -0.253706 9 1 0 3.493274 -1.452572 -0.085765 10 1 0 2.023658 -2.220622 -0.798978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805050 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120732 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773078 3.473614 1.470794 2.165000 7 H 3.305975 3.680841 4.217613 2.164996 2.483438 8 C 3.083357 2.976467 4.134068 2.478479 3.306004 9 H 4.134067 3.948788 5.196702 3.473629 4.217601 10 H 2.976451 2.667358 3.948755 2.773113 3.680882 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127093 2.497126 1.080118 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116202 5.5952052 4.6174498 ********************************************************************** 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 -0.94200 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 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 -0.94200 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36780 0.47758 0.37313 0.22774 0.04134 2 1PX 0.11685 0.02855 -0.10601 -0.12948 -0.34819 3 1PY 0.10338 0.09707 -0.13108 -0.29625 0.14081 4 1PZ -0.02203 -0.02764 0.01883 0.11761 -0.09459 5 2 H 1S 0.14536 0.17416 0.22758 0.26515 -0.14749 6 3 H 1S 0.12214 0.21093 0.22887 0.17466 0.25331 7 4 C 1S 0.50838 0.32408 -0.28405 -0.30964 -0.00226 8 1PX 0.05422 -0.22628 -0.23240 0.14600 -0.29117 9 1PY -0.08925 -0.10314 -0.23134 -0.13395 0.30507 10 1PZ 0.03970 0.01370 0.01214 0.12952 -0.11787 11 5 H 1S 0.18135 0.13801 -0.19875 -0.27755 0.26569 12 6 C 1S 0.50840 -0.32404 -0.28403 0.30966 -0.00226 13 1PX -0.05421 -0.22631 0.23240 0.14595 0.29118 14 1PY -0.08926 0.10314 -0.23133 0.13395 0.30507 15 1PZ -0.03970 0.01369 -0.01214 0.12953 0.11789 16 7 H 1S 0.18136 -0.13799 -0.19874 0.27755 0.26569 17 8 C 1S 0.36783 -0.47758 0.37309 -0.22777 0.04133 18 1PX -0.11686 0.02855 0.10600 -0.12951 0.34820 19 1PY 0.10339 -0.09706 -0.13106 0.29624 0.14086 20 1PZ 0.02203 -0.02764 -0.01883 0.11761 0.09461 21 9 H 1S 0.12216 -0.21094 0.22885 -0.17469 0.25331 22 10 H 1S 0.14537 -0.17415 0.22755 -0.26516 -0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 1 1 C 1S -0.01893 0.01256 -0.01538 -0.00804 -0.04585 2 1PX 0.15631 0.44839 0.19230 -0.31085 -0.14297 3 1PY 0.40276 0.07152 -0.38439 0.11567 0.06709 4 1PZ -0.16564 0.15121 0.08613 -0.12743 0.42735 5 2 H 1S -0.27102 0.09246 0.31056 -0.21707 0.04645 6 3 H 1S -0.09519 -0.32544 -0.17143 0.27259 0.01844 7 4 C 1S 0.00865 0.05356 0.08177 0.05076 0.02545 8 1PX -0.31055 -0.04399 0.06029 0.40076 -0.08543 9 1PY -0.30630 -0.24140 0.20671 -0.14850 0.32670 10 1PZ 0.00018 0.24782 -0.24998 0.11103 0.38981 11 5 H 1S -0.11288 -0.17843 0.25736 -0.23392 0.14535 12 6 C 1S 0.00865 -0.05357 -0.08177 0.05077 -0.02543 13 1PX 0.31053 -0.04404 0.06034 -0.40071 -0.08565 14 1PY -0.30626 0.24139 -0.20673 -0.14836 -0.32681 15 1PZ -0.00016 0.24782 -0.24999 -0.11128 0.38977 16 7 H 1S -0.11285 0.17842 -0.25736 -0.23389 -0.14547 17 8 C 1S -0.01894 -0.01255 0.01538 -0.00805 0.04584 18 1PX -0.15632 0.44841 0.19223 0.31092 -0.14281 19 1PY 0.40272 -0.07152 0.38442 0.11575 -0.06705 20 1PZ 0.16564 0.15121 0.08611 0.12721 0.42744 21 9 H 1S -0.09520 0.32546 0.17138 0.27260 -0.01831 22 10 H 1S -0.27101 -0.09246 -0.31056 -0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19575 1 1 C 1S 0.02270 0.02398 -0.03302 -0.00367 -0.08192 2 1PX -0.07059 -0.07674 -0.10636 0.13605 -0.01752 3 1PY 0.23475 0.23119 0.13206 -0.00089 -0.29747 4 1PZ 0.49377 0.48058 0.40993 0.03069 0.09043 5 2 H 1S -0.00856 0.00158 -0.00259 -0.09534 -0.25143 6 3 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08785 7 4 C 1S -0.00547 -0.00903 0.00688 0.27187 -0.03597 8 1PX -0.07224 0.08606 0.09144 0.57615 -0.04520 9 1PY 0.11065 -0.16869 -0.21613 -0.02100 -0.35054 10 1PZ 0.41748 -0.41348 -0.49319 0.12131 0.20119 11 5 H 1S -0.06054 -0.04695 0.06008 0.05916 0.39820 12 6 C 1S -0.00547 0.00903 0.00688 -0.27189 -0.03604 13 1PX 0.07224 0.08606 -0.09147 0.57613 0.04525 14 1PY 0.11064 0.16869 -0.21616 0.02101 -0.35063 15 1PZ -0.41744 -0.41343 0.49321 0.12135 -0.20123 16 7 H 1S -0.06054 0.04695 0.06009 -0.05918 0.39833 17 8 C 1S 0.02269 -0.02398 -0.03302 0.00370 -0.08189 18 1PX 0.07056 -0.07671 0.10635 0.13603 0.01755 19 1PY 0.23473 -0.23118 0.13208 0.00093 -0.29753 20 1PZ -0.49374 0.48055 -0.40997 0.03068 -0.09044 21 9 H 1S -0.01038 0.00734 0.01033 -0.21662 0.08781 22 10 H 1S -0.00856 -0.00157 -0.00259 0.09534 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19059 -0.09228 -0.17831 0.40699 2 1PX 0.07991 -0.22682 -0.44239 0.37093 -0.11847 3 1PY -0.18259 -0.36104 -0.12653 -0.07871 0.09153 4 1PZ 0.10782 0.11592 -0.04480 0.10399 -0.05620 5 2 H 1S -0.30259 -0.13343 0.13432 -0.08302 -0.15164 6 3 H 1S 0.04520 -0.02374 -0.34979 0.46054 -0.39177 7 4 C 1S -0.24518 0.39104 0.26610 -0.04232 -0.23191 8 1PX -0.04807 -0.15190 -0.17584 -0.22286 0.20445 9 1PY -0.29874 -0.22532 -0.14657 0.12030 0.03948 10 1PZ 0.07866 0.03273 0.04459 -0.08826 0.00841 11 5 H 1S 0.43703 -0.15062 -0.10852 -0.14991 0.18307 12 6 C 1S 0.24517 -0.39068 0.26657 0.04338 -0.23178 13 1PX -0.04805 -0.15165 0.17606 -0.22194 -0.20549 14 1PY 0.29865 0.22511 -0.14676 -0.12043 0.03898 15 1PZ 0.07864 0.03266 -0.04459 -0.08820 -0.00880 16 7 H 1S -0.43693 0.15048 -0.10877 0.14903 0.18377 17 8 C 1S -0.07953 0.19037 -0.09247 0.17653 0.40777 18 1PX 0.07987 -0.22633 0.44264 0.37041 0.12006 19 1PY 0.18251 0.36086 -0.12695 0.07831 0.09200 20 1PZ 0.10778 0.11597 0.04465 0.10373 0.05669 21 9 H 1S -0.04512 0.02341 -0.34983 -0.45884 -0.39377 22 10 H 1S 0.30251 0.13364 0.13412 0.08367 -0.15116 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20129 -0.37802 2 1PX -0.07833 -0.06675 3 1PY 0.30191 0.14915 4 1PZ -0.14609 -0.06874 5 2 H 1S 0.42473 0.40851 6 3 H 1S 0.02448 0.16873 7 4 C 1S -0.17929 -0.01351 8 1PX 0.11245 -0.02083 9 1PY -0.15703 -0.28344 10 1PZ 0.10934 0.08056 11 5 H 1S 0.27965 0.20758 12 6 C 1S -0.17927 0.01333 13 1PX -0.11244 -0.02095 14 1PY -0.15722 0.28337 15 1PZ -0.10940 0.08051 16 7 H 1S 0.27977 -0.20737 17 8 C 1S -0.20151 0.37797 18 1PX 0.07841 -0.06675 19 1PY 0.30199 -0.14894 20 1PZ 0.14613 -0.06865 21 9 H 1S 0.02454 -0.16873 22 10 H 1S 0.42498 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09647 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00989 0.02897 -0.02952 1.04955 5 2 H 1S 0.55356 0.27023 -0.68628 0.34063 0.84622 6 3 H 1S 0.55678 -0.79039 0.04327 -0.17564 -0.00046 7 4 C 1S 0.32542 0.32342 0.38968 -0.09259 0.00428 8 1PX -0.30035 -0.11389 -0.39575 -0.05573 0.01144 9 1PY -0.39597 -0.40491 -0.19130 0.40212 0.01452 10 1PZ 0.09592 -0.05725 0.39952 0.79969 -0.00338 11 5 H 1S -0.00799 -0.00465 -0.02167 0.01317 0.08890 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00785 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00393 16 7 H 1S 0.03270 0.04103 0.00362 -0.07033 0.00639 17 8 C 1S -0.01061 -0.01277 0.01819 0.03163 0.00229 18 1PX 0.01277 0.00768 0.00472 0.00012 -0.00958 19 1PY 0.01819 -0.00472 0.04766 0.09508 -0.00111 20 1PZ -0.03163 0.00012 -0.09508 -0.13937 0.00728 21 9 H 1S 0.00387 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01170 0.97876 9 1PY 0.00992 0.05838 -0.02667 1.03797 10 1PZ -0.00283 -0.02511 0.00894 -0.03114 0.99011 11 5 H 1S -0.02232 0.56277 -0.27291 0.68032 -0.32750 12 6 C 1S 0.05261 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07809 -0.46084 -0.63712 0.02240 -0.18302 14 1PY -0.00600 -0.02296 -0.02238 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18302 0.01956 0.18112 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01082 0.00786 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00050 -0.00663 -0.01070 -0.01218 20 1PZ 0.01000 0.01514 -0.00264 0.03008 -0.01011 21 9 H 1S 0.00861 0.05261 0.07810 -0.00600 0.01769 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10585 13 1PX 0.02969 0.01170 0.97877 14 1PY 0.01341 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02511 0.00894 0.03114 0.99012 16 7 H 1S -0.00239 0.56275 0.27291 0.68032 0.32754 17 8 C 1S 0.03270 0.32543 0.30036 -0.39596 -0.09592 18 1PX -0.04103 -0.32344 -0.11391 0.40492 -0.05722 19 1PY 0.00362 0.38967 0.39576 -0.19126 -0.39952 20 1PZ 0.07032 0.09259 -0.05574 -0.40214 0.79968 21 9 H 1S -0.01135 -0.01424 0.00119 0.00992 0.00282 22 10 H 1S 0.00639 0.00428 -0.01144 0.01451 0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03932 1.09646 19 1PY -0.02167 -0.05134 0.04587 1.06592 20 1PZ -0.01317 -0.00989 0.02896 0.02952 1.04955 21 9 H 1S -0.02232 0.55679 0.79038 0.04330 0.17563 22 10 H 1S 0.08891 0.55355 -0.27021 -0.68629 -0.34063 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 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 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99011 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06592 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 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 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331130 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.153777 3 H 0.148835 4 C -0.112704 5 H 0.141228 6 C -0.112716 7 H 0.141226 8 C -0.331130 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028519 4 C 0.028524 6 C 0.028509 8 C -0.028514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061100677625D+01 E-N=-1.143424249063D+02 KE=-1.311232825399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013623 2 O -0.941998 -0.919929 3 O -0.802825 -0.789249 4 O -0.683128 -0.673585 5 O -0.614225 -0.577710 6 O -0.544824 -0.475393 7 O -0.536704 -0.498288 8 O -0.471843 -0.460860 9 O -0.434982 -0.423346 10 O -0.413337 -0.383754 11 O -0.358999 -0.340428 12 V 0.019437 -0.241452 13 V 0.063599 -0.213468 14 V 0.159977 -0.164503 15 V 0.195748 -0.190147 16 V 0.210843 -0.215671 17 V 0.214469 -0.145243 18 V 0.217529 -0.160806 19 V 0.232868 -0.178392 20 V 0.233337 -0.205557 21 V 0.235898 -0.192301 22 V 0.242627 -0.195008 Total kinetic energy from orbitals=-1.311232825399D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|KSG115|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full||T itle Card Required||0,1|C,-0.6298090793,-1.2155919166,0.1000701618|H,- 0.3492014609,-2.2096787909,0.4193060202|H,-1.6916512095,-1.1036453026, -0.0631078901|C,0.2445980275,-0.2229867119,-0.0678439098|H,-0.07647514 74,0.7736922124,-0.383743905|C,1.6915806816,-0.3496710549,0.1632995641 |H,2.1372179057,0.4892997061,0.7053615355|C,2.4287950077,-1.3795323301 ,-0.2537064714|H,3.4932742953,-1.4525722571,-0.0857645216|H,2.02365774 94,-2.2206218544,-0.7989784737||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464522|RMSD=9.245e-009|RMSF=9.802e-006|Dipole=0.003758,0.0554973,0. 0068422|PG=C01 [X(C4H6)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 3 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:15:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6298090793,-1.2155919166,0.1000701618 H,0,-0.3492014609,-2.2096787909,0.4193060202 H,0,-1.6916512095,-1.1036453026,-0.0631078901 C,0,0.2445980275,-0.2229867119,-0.0678439098 H,0,-0.0764751474,0.7736922124,-0.383743905 C,0,1.6915806816,-0.3496710549,0.1632995641 H,0,2.1372179057,0.4892997061,0.7053615355 C,0,2.4287950077,-1.3795323301,-0.2537064714 H,0,3.4932742953,-1.4525722571,-0.0857645216 H,0,2.0236577494,-2.2206218544,-0.7989784737 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) 1.0937 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) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2698 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.466 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2629 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4807 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.141 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3737 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.372 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.146 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4775 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2624 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4633 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.273 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4513 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2734 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1024 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2803 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.2036 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5643 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0267 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2054 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2757 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2758 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0959 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4557 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 -0.629809 -1.215592 0.100070 2 1 0 -0.349201 -2.209679 0.419306 3 1 0 -1.691651 -1.103645 -0.063108 4 6 0 0.244598 -0.222987 -0.067844 5 1 0 -0.076475 0.773692 -0.383744 6 6 0 1.691581 -0.349671 0.163300 7 1 0 2.137218 0.489300 0.705362 8 6 0 2.428795 -1.379532 -0.253706 9 1 0 3.493274 -1.452572 -0.085765 10 1 0 2.023658 -2.220622 -0.798978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805050 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120732 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773078 3.473614 1.470794 2.165000 7 H 3.305975 3.680841 4.217613 2.164996 2.483438 8 C 3.083357 2.976467 4.134068 2.478479 3.306004 9 H 4.134067 3.948788 5.196702 3.473629 4.217601 10 H 2.976451 2.667358 3.948755 2.773113 3.680882 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127093 2.497126 1.080118 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116202 5.5952052 4.6174498 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 70.6110067763 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522497670E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -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=9.74D-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=8.84D-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 -0.94200 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 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 -0.94200 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36780 0.47758 0.37313 0.22774 0.04134 2 1PX 0.11685 0.02855 -0.10601 -0.12948 -0.34819 3 1PY 0.10338 0.09707 -0.13108 -0.29625 0.14081 4 1PZ -0.02203 -0.02764 0.01883 0.11761 -0.09459 5 2 H 1S 0.14536 0.17416 0.22758 0.26515 -0.14749 6 3 H 1S 0.12214 0.21093 0.22887 0.17466 0.25331 7 4 C 1S 0.50838 0.32408 -0.28405 -0.30964 -0.00226 8 1PX 0.05422 -0.22628 -0.23240 0.14600 -0.29117 9 1PY -0.08925 -0.10314 -0.23134 -0.13395 0.30507 10 1PZ 0.03970 0.01370 0.01214 0.12952 -0.11787 11 5 H 1S 0.18135 0.13801 -0.19875 -0.27755 0.26569 12 6 C 1S 0.50840 -0.32404 -0.28403 0.30966 -0.00226 13 1PX -0.05421 -0.22631 0.23240 0.14595 0.29118 14 1PY -0.08926 0.10314 -0.23133 0.13395 0.30507 15 1PZ -0.03970 0.01369 -0.01214 0.12953 0.11789 16 7 H 1S 0.18136 -0.13799 -0.19874 0.27755 0.26569 17 8 C 1S 0.36783 -0.47758 0.37309 -0.22777 0.04133 18 1PX -0.11686 0.02855 0.10600 -0.12951 0.34820 19 1PY 0.10339 -0.09706 -0.13106 0.29624 0.14086 20 1PZ 0.02203 -0.02764 -0.01883 0.11761 0.09461 21 9 H 1S 0.12216 -0.21094 0.22885 -0.17469 0.25331 22 10 H 1S 0.14537 -0.17415 0.22755 -0.26516 -0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 1 1 C 1S -0.01893 0.01256 -0.01538 -0.00804 -0.04585 2 1PX 0.15631 0.44839 0.19230 -0.31085 -0.14297 3 1PY 0.40276 0.07152 -0.38439 0.11567 0.06709 4 1PZ -0.16564 0.15121 0.08613 -0.12743 0.42735 5 2 H 1S -0.27102 0.09246 0.31056 -0.21707 0.04645 6 3 H 1S -0.09519 -0.32544 -0.17143 0.27259 0.01844 7 4 C 1S 0.00865 0.05356 0.08177 0.05076 0.02545 8 1PX -0.31055 -0.04399 0.06029 0.40076 -0.08543 9 1PY -0.30630 -0.24140 0.20671 -0.14850 0.32670 10 1PZ 0.00018 0.24782 -0.24998 0.11103 0.38981 11 5 H 1S -0.11288 -0.17843 0.25736 -0.23392 0.14535 12 6 C 1S 0.00865 -0.05357 -0.08177 0.05077 -0.02543 13 1PX 0.31053 -0.04404 0.06034 -0.40071 -0.08565 14 1PY -0.30626 0.24139 -0.20673 -0.14836 -0.32681 15 1PZ -0.00016 0.24782 -0.24999 -0.11128 0.38977 16 7 H 1S -0.11285 0.17842 -0.25736 -0.23389 -0.14547 17 8 C 1S -0.01894 -0.01255 0.01538 -0.00805 0.04584 18 1PX -0.15632 0.44841 0.19223 0.31092 -0.14281 19 1PY 0.40272 -0.07152 0.38442 0.11575 -0.06705 20 1PZ 0.16564 0.15121 0.08611 0.12721 0.42744 21 9 H 1S -0.09520 0.32546 0.17138 0.27260 -0.01831 22 10 H 1S -0.27101 -0.09246 -0.31056 -0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19575 1 1 C 1S 0.02270 0.02398 -0.03302 -0.00367 -0.08192 2 1PX -0.07059 -0.07674 -0.10636 0.13605 -0.01752 3 1PY 0.23475 0.23119 0.13206 -0.00089 -0.29747 4 1PZ 0.49377 0.48058 0.40993 0.03069 0.09043 5 2 H 1S -0.00856 0.00158 -0.00259 -0.09534 -0.25143 6 3 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08785 7 4 C 1S -0.00547 -0.00903 0.00688 0.27187 -0.03597 8 1PX -0.07224 0.08606 0.09144 0.57615 -0.04520 9 1PY 0.11065 -0.16869 -0.21613 -0.02100 -0.35054 10 1PZ 0.41748 -0.41348 -0.49319 0.12131 0.20119 11 5 H 1S -0.06054 -0.04695 0.06008 0.05916 0.39820 12 6 C 1S -0.00547 0.00903 0.00688 -0.27189 -0.03604 13 1PX 0.07224 0.08606 -0.09147 0.57613 0.04525 14 1PY 0.11064 0.16869 -0.21616 0.02101 -0.35063 15 1PZ -0.41744 -0.41343 0.49321 0.12135 -0.20123 16 7 H 1S -0.06054 0.04695 0.06009 -0.05918 0.39833 17 8 C 1S 0.02269 -0.02398 -0.03302 0.00370 -0.08189 18 1PX 0.07056 -0.07671 0.10635 0.13603 0.01755 19 1PY 0.23473 -0.23118 0.13208 0.00093 -0.29753 20 1PZ -0.49374 0.48055 -0.40997 0.03068 -0.09044 21 9 H 1S -0.01038 0.00734 0.01033 -0.21662 0.08781 22 10 H 1S -0.00856 -0.00157 -0.00259 0.09534 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19059 -0.09228 -0.17831 0.40699 2 1PX 0.07991 -0.22682 -0.44239 0.37093 -0.11847 3 1PY -0.18259 -0.36104 -0.12653 -0.07872 0.09153 4 1PZ 0.10782 0.11592 -0.04480 0.10399 -0.05619 5 2 H 1S -0.30259 -0.13343 0.13432 -0.08302 -0.15164 6 3 H 1S 0.04520 -0.02374 -0.34979 0.46055 -0.39176 7 4 C 1S -0.24518 0.39104 0.26610 -0.04232 -0.23191 8 1PX -0.04807 -0.15190 -0.17584 -0.22286 0.20445 9 1PY -0.29874 -0.22532 -0.14657 0.12030 0.03948 10 1PZ 0.07866 0.03273 0.04459 -0.08826 0.00841 11 5 H 1S 0.43703 -0.15062 -0.10852 -0.14991 0.18307 12 6 C 1S 0.24517 -0.39068 0.26657 0.04338 -0.23178 13 1PX -0.04805 -0.15165 0.17606 -0.22193 -0.20549 14 1PY 0.29865 0.22511 -0.14676 -0.12043 0.03898 15 1PZ 0.07864 0.03266 -0.04459 -0.08820 -0.00880 16 7 H 1S -0.43693 0.15048 -0.10877 0.14903 0.18377 17 8 C 1S -0.07952 0.19037 -0.09247 0.17653 0.40777 18 1PX 0.07987 -0.22633 0.44264 0.37041 0.12006 19 1PY 0.18251 0.36086 -0.12695 0.07831 0.09200 20 1PZ 0.10778 0.11597 0.04465 0.10373 0.05669 21 9 H 1S -0.04512 0.02341 -0.34983 -0.45884 -0.39377 22 10 H 1S 0.30251 0.13364 0.13412 0.08367 -0.15116 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20129 -0.37802 2 1PX -0.07833 -0.06675 3 1PY 0.30191 0.14915 4 1PZ -0.14609 -0.06874 5 2 H 1S 0.42473 0.40851 6 3 H 1S 0.02448 0.16873 7 4 C 1S -0.17929 -0.01351 8 1PX 0.11245 -0.02083 9 1PY -0.15703 -0.28344 10 1PZ 0.10934 0.08056 11 5 H 1S 0.27965 0.20758 12 6 C 1S -0.17927 0.01333 13 1PX -0.11244 -0.02095 14 1PY -0.15722 0.28337 15 1PZ -0.10940 0.08051 16 7 H 1S 0.27977 -0.20737 17 8 C 1S -0.20151 0.37797 18 1PX 0.07841 -0.06675 19 1PY 0.30199 -0.14894 20 1PZ 0.14613 -0.06865 21 9 H 1S 0.02454 -0.16873 22 10 H 1S 0.42498 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09647 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00989 0.02897 -0.02952 1.04955 5 2 H 1S 0.55356 0.27023 -0.68628 0.34063 0.84622 6 3 H 1S 0.55678 -0.79039 0.04327 -0.17564 -0.00046 7 4 C 1S 0.32542 0.32342 0.38968 -0.09259 0.00428 8 1PX -0.30035 -0.11389 -0.39575 -0.05573 0.01144 9 1PY -0.39597 -0.40491 -0.19130 0.40212 0.01452 10 1PZ 0.09592 -0.05725 0.39952 0.79969 -0.00338 11 5 H 1S -0.00799 -0.00465 -0.02167 0.01317 0.08890 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00785 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00393 16 7 H 1S 0.03270 0.04103 0.00362 -0.07033 0.00639 17 8 C 1S -0.01061 -0.01277 0.01819 0.03163 0.00229 18 1PX 0.01277 0.00768 0.00472 0.00012 -0.00958 19 1PY 0.01819 -0.00472 0.04766 0.09508 -0.00111 20 1PZ -0.03163 0.00012 -0.09508 -0.13937 0.00728 21 9 H 1S 0.00387 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01170 0.97876 9 1PY 0.00992 0.05838 -0.02667 1.03797 10 1PZ -0.00283 -0.02511 0.00894 -0.03114 0.99011 11 5 H 1S -0.02232 0.56277 -0.27291 0.68032 -0.32750 12 6 C 1S 0.05261 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07809 -0.46084 -0.63712 0.02240 -0.18302 14 1PY -0.00600 -0.02296 -0.02238 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18302 0.01956 0.18112 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01082 0.00786 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00050 -0.00663 -0.01070 -0.01218 20 1PZ 0.01000 0.01514 -0.00264 0.03008 -0.01011 21 9 H 1S 0.00861 0.05261 0.07810 -0.00600 0.01769 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10585 13 1PX 0.02969 0.01170 0.97877 14 1PY 0.01341 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02511 0.00894 0.03114 0.99012 16 7 H 1S -0.00239 0.56275 0.27291 0.68032 0.32754 17 8 C 1S 0.03270 0.32543 0.30036 -0.39596 -0.09592 18 1PX -0.04103 -0.32344 -0.11391 0.40492 -0.05722 19 1PY 0.00362 0.38967 0.39576 -0.19126 -0.39952 20 1PZ 0.07032 0.09259 -0.05574 -0.40214 0.79968 21 9 H 1S -0.01135 -0.01424 0.00119 0.00992 0.00282 22 10 H 1S 0.00639 0.00428 -0.01144 0.01451 0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03932 1.09646 19 1PY -0.02167 -0.05134 0.04587 1.06592 20 1PZ -0.01317 -0.00989 0.02896 0.02952 1.04955 21 9 H 1S -0.02232 0.55679 0.79038 0.04330 0.17563 22 10 H 1S 0.08891 0.55355 -0.27021 -0.68629 -0.34063 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 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 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99011 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06592 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 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 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331130 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.153777 3 H 0.148835 4 C -0.112704 5 H 0.141228 6 C -0.112716 7 H 0.141226 8 C -0.331130 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028519 4 C 0.028524 6 C 0.028509 8 C -0.028514 APT charges: 1 1 C -0.427447 2 H 0.168145 3 H 0.195533 4 C -0.085370 5 H 0.149139 6 C -0.085381 7 H 0.149129 8 C -0.427442 9 H 0.195535 10 H 0.168143 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063770 4 C 0.063769 6 C 0.063748 8 C -0.063764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061100677625D+01 E-N=-1.143424249087D+02 KE=-1.311232825379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013623 2 O -0.941998 -0.919929 3 O -0.802825 -0.789249 4 O -0.683128 -0.673585 5 O -0.614225 -0.577710 6 O -0.544824 -0.475393 7 O -0.536704 -0.498288 8 O -0.471842 -0.460860 9 O -0.434982 -0.423346 10 O -0.413337 -0.383754 11 O -0.358999 -0.340428 12 V 0.019437 -0.241452 13 V 0.063599 -0.213468 14 V 0.159977 -0.164503 15 V 0.195748 -0.190147 16 V 0.210843 -0.215671 17 V 0.214469 -0.145243 18 V 0.217529 -0.160806 19 V 0.232868 -0.178392 20 V 0.233337 -0.205557 21 V 0.235898 -0.192301 22 V 0.242627 -0.195008 Total kinetic energy from orbitals=-1.311232825379D+01 Exact polarizability: 50.199 0.001 36.608 -3.203 0.000 11.224 Approx polarizability: 30.366 0.000 29.173 -1.594 0.000 7.187 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 --- -3.3665 -1.8309 -0.1532 0.2696 0.3442 3.1414 Low frequencies --- 77.9000 281.9734 431.3476 Diagonal vibrational polarizability: 1.8278397 2.9945613 5.6201149 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 -- 77.8998 281.9734 431.3476 Red. masses -- 1.6799 2.2356 1.3831 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1991 0.7313 7.4271 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 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 10 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.6834 675.2164 915.3934 Red. masses -- 1.7111 1.3262 1.5076 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8404 0.5699 5.0008 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 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3040 972.9431 1038.6723 Red. masses -- 1.1660 1.3855 1.5464 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9839 4.7870 38.6945 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 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1869 1046.8839 1136.8624 Red. masses -- 1.3421 1.3379 1.6110 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.0851 134.8772 0.0670 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 -0.19 -0.46 -0.13 0.18 0.46 0.27 0.12 0.00 3 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 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 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 10 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3228 1285.9442 1328.6411 Red. masses -- 1.1427 1.3865 1.0873 Frc consts -- 1.0677 1.3509 1.1309 IR Inten -- 0.3139 0.2126 10.9203 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 0.10 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 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 16 17 18 A A A Frequencies -- 1350.5139 1778.4335 1789.4371 Red. masses -- 1.2724 8.4036 9.0923 Frc consts -- 1.3673 15.6600 17.1536 IR Inten -- 24.4898 2.3327 0.9392 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 0.28 -0.07 2 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.10 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 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.38 -0.29 -0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5630 2723.5939 2746.5954 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7147 4.7347 4.8127 IR Inten -- 34.5268 0.0593 73.4548 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 -0.39 -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 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 10 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 22 23 24 A A A Frequencies -- 2752.6710 2784.5618 2790.5974 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8452 4.8196 4.8381 IR Inten -- 128.3485 140.9091 74.7426 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 -0.04 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 0.04 0.01 9 1 0.24 -0.01 0.04 0.49 0.01 0.10 0.49 0.01 0.10 10 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - 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 -- 83.89611 322.55139 390.85237 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) 1.03239 0.26853 0.22160 Rotational constants (GHZ): 21.51162 5.59521 4.61745 Zero-point vibrational energy 206183.8 (Joules/Mol) 49.27911 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.08 405.70 620.61 865.69 971.48 (Kelvin) 1317.05 1345.69 1399.85 1494.42 1503.79 1506.23 1635.69 1811.88 1850.18 1911.62 1943.09 2558.77 2574.60 3915.72 3918.64 3951.73 3960.47 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 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 52.364 16.168 69.621 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 7.863 Vibration 1 0.599 1.964 3.943 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 0.249830D-23 -23.602355 -54.346430 Total V=0 0.330707D+13 12.519443 28.827084 Vib (Bot) 0.434520D-35 -35.361990 -81.423991 Vib (Bot) 1 0.264455D+01 0.422351 0.972500 Vib (Bot) 2 0.681132D+00 -0.166769 -0.383999 Vib (Bot) 3 0.403516D+00 -0.394140 -0.907540 Vib (Bot) 4 0.247740D+00 -0.606004 -1.395375 Vib (V=0) 0.575186D+01 0.759808 1.749523 Vib (V=0) 1 0.319140D+01 0.503981 1.160459 Vib (V=0) 2 0.134495D+01 0.128706 0.296357 Vib (V=0) 3 0.114251D+01 0.057862 0.133231 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368149D+05 4.566023 10.513657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013806 0.000002144 -0.000003584 2 1 0.000008151 0.000002981 0.000000071 3 1 0.000003878 0.000009957 0.000000310 4 6 0.000004874 -0.000029563 0.000005077 5 1 -0.000008690 0.000010114 -0.000003528 6 6 -0.000013006 0.000010697 0.000007735 7 1 0.000005952 0.000005407 0.000000754 8 6 0.000013975 -0.000023219 -0.000012094 9 1 -0.000000453 0.000005586 0.000003324 10 1 -0.000000875 0.000005896 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029563 RMS 0.000009802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018195 RMS 0.000007131 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 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11244 0.13357 0.14019 Eigenvalues --- 0.26893 0.26926 0.27512 0.27648 0.28096 Eigenvalues --- 0.28164 0.42687 0.77719 0.78883 Angle between quadratic step and forces= 49.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015285 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 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06685 0.00001 0.00000 0.00007 0.00007 2.06692 R5 2.77940 0.00001 0.00000 -0.00002 -0.00002 2.77938 R6 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R7 2.51979 0.00002 0.00000 0.00003 0.00003 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 A1 1.97693 0.00001 0.00000 0.00015 0.00015 1.97708 A2 2.15489 0.00000 0.00000 -0.00006 -0.00006 2.15483 A3 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A4 2.12024 -0.00001 0.00000 -0.00010 -0.00010 2.12013 A5 2.16667 0.00002 0.00000 0.00013 0.00013 2.16680 A6 1.99620 0.00000 0.00000 -0.00002 -0.00002 1.99617 A7 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A8 2.16676 0.00001 0.00000 0.00004 0.00004 2.16680 A9 2.12018 -0.00001 0.00000 -0.00005 -0.00005 2.12013 A10 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97699 0.00001 0.00000 0.00009 0.00009 1.97708 D1 -3.13202 0.00000 0.00000 -0.00002 -0.00002 -3.13203 D2 -0.00477 0.00000 0.00000 -0.00007 -0.00007 -0.00484 D3 0.00179 0.00000 0.00000 -0.00005 -0.00005 0.00174 D4 3.12903 0.00000 0.00000 -0.00010 -0.00010 3.12893 D5 -2.37720 0.00000 0.00000 0.00010 0.00010 -2.37710 D6 0.77779 0.00000 0.00000 0.00018 0.00018 0.77798 D7 0.75096 0.00000 0.00000 0.00005 0.00005 0.75101 D8 -2.37723 0.00000 0.00000 0.00013 0.00013 -2.37710 D9 3.12895 0.00000 0.00000 -0.00002 -0.00002 3.12893 D10 -0.00481 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D11 0.00167 0.00000 0.00000 0.00006 0.00006 0.00174 D12 -3.13209 0.00000 0.00000 0.00006 0.00006 -3.13203 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.599777D-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) 1.0937 -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) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2698 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.466 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4807 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.372 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.146 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4775 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2624 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.273 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4513 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2734 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1024 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2803 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2036 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5643 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0267 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2054 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2757 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2758 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0959 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|KSG115|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6298090793,-1.2155919166,0.1000701618|H,-0.34 92014609,-2.2096787909,0.4193060202|H,-1.6916512095,-1.1036453026,-0.0 631078901|C,0.2445980275,-0.2229867119,-0.0678439098|H,-0.0764751474,0 .7736922124,-0.383743905|C,1.6915806816,-0.3496710549,0.1632995641|H,2 .1372179057,0.4892997061,0.7053615355|C,2.4287950077,-1.3795323301,-0. 2537064714|H,3.4932742953,-1.4525722571,-0.0857645216|H,2.0236577494,- 2.2206218544,-0.7989784737||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 64522|RMSD=1.592e-009|RMSF=9.802e-006|ZeroPoint=0.0785313|Thermal=0.08 34481|Dipole=0.003758,0.0554973,0.0068422|DipoleDeriv=-0.5094659,0.021 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AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:16:06 2017.