Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2424. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_hexene_631gd. chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Hexene Product Opt 631G(d) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47868 -0.05187 -0.11025 C -0.667 -1.29176 -0.04418 C 0.66681 -1.29184 0.04441 C 1.47869 -0.05206 0.11012 C 0.69361 1.17831 -0.30377 C -0.69347 1.17838 0.30381 H -1.8517 0.07537 -1.16343 H -2.38142 -0.15692 0.54925 H -1.23654 -2.23325 -0.08771 H 1.23629 -2.23341 0.0871 H 1.8519 0.07518 1.16328 H 2.38129 -0.15725 -0.54942 H 1.24601 2.09973 0.01576 H 0.60804 1.20791 -1.42178 H -1.24574 2.09987 -0.01568 H -0.60794 1.20788 1.42182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4834 estimate D2E/DX2 ! ! R2 R(1,6) 1.5171 estimate D2E/DX2 ! ! R3 R(1,7) 1.1245 estimate D2E/DX2 ! ! R4 R(1,8) 1.1229 estimate D2E/DX2 ! ! R5 R(2,3) 1.3367 estimate D2E/DX2 ! ! R6 R(2,9) 1.1012 estimate D2E/DX2 ! ! R7 R(3,4) 1.4834 estimate D2E/DX2 ! ! R8 R(3,10) 1.1012 estimate D2E/DX2 ! ! R9 R(4,5) 1.5171 estimate D2E/DX2 ! ! R10 R(4,11) 1.1246 estimate D2E/DX2 ! ! R11 R(4,12) 1.1228 estimate D2E/DX2 ! ! R12 R(5,6) 1.5143 estimate D2E/DX2 ! ! R13 R(5,13) 1.1208 estimate D2E/DX2 ! ! R14 R(5,14) 1.1217 estimate D2E/DX2 ! ! R15 R(6,15) 1.1208 estimate D2E/DX2 ! ! R16 R(6,16) 1.1217 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.4856 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.5298 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.6053 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.606 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.3699 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.0954 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.2961 estimate D2E/DX2 ! ! A8 A(1,2,9) 115.458 estimate D2E/DX2 ! ! A9 A(3,2,9) 121.2402 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2975 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.2394 estimate D2E/DX2 ! ! A12 A(4,3,10) 115.4582 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.4894 estimate D2E/DX2 ! ! A14 A(3,4,11) 108.5227 estimate D2E/DX2 ! ! A15 A(3,4,12) 109.612 estimate D2E/DX2 ! ! A16 A(5,4,11) 109.602 estimate D2E/DX2 ! ! A17 A(5,4,12) 109.3733 estimate D2E/DX2 ! ! A18 A(11,4,12) 107.0923 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3824 estimate D2E/DX2 ! ! A20 A(4,5,13) 109.506 estimate D2E/DX2 ! ! A21 A(4,5,14) 109.4394 estimate D2E/DX2 ! ! A22 A(6,5,13) 109.696 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.2711 estimate D2E/DX2 ! ! A24 A(13,5,14) 107.4607 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.3801 estimate D2E/DX2 ! ! A26 A(1,6,15) 109.5054 estimate D2E/DX2 ! ! A27 A(1,6,16) 109.4413 estimate D2E/DX2 ! ! A28 A(5,6,15) 109.6944 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.2731 estimate D2E/DX2 ! ! A30 A(15,6,16) 107.4616 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -15.4374 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 165.4208 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 106.0123 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -73.1294 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -137.3402 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 43.5181 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 43.6276 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 165.1358 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -77.3084 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -77.2065 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 44.3017 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 161.8575 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 165.6637 estimate D2E/DX2 ! ! D14 D(8,1,6,15) -72.828 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 44.7277 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.1035 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -179.7348 estimate D2E/DX2 ! ! D18 D(9,2,3,4) -179.8028 estimate D2E/DX2 ! ! D19 D(9,2,3,10) -0.6411 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -15.4154 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 106.0268 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -137.3298 estimate D2E/DX2 ! ! D23 D(10,3,4,5) 165.3785 estimate D2E/DX2 ! ! D24 D(10,3,4,11) -73.1794 estimate D2E/DX2 ! ! D25 D(10,3,4,12) 43.4641 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 43.6069 estimate D2E/DX2 ! ! D27 D(3,4,5,13) 165.119 estimate D2E/DX2 ! ! D28 D(3,4,5,14) -77.327 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -77.2179 estimate D2E/DX2 ! ! D30 D(11,4,5,13) 44.2943 estimate D2E/DX2 ! ! D31 D(11,4,5,14) 161.8483 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 165.6565 estimate D2E/DX2 ! ! D33 D(12,4,5,13) -72.8313 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 44.7227 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -58.868 estimate D2E/DX2 ! ! D36 D(4,5,6,15) 179.7339 estimate D2E/DX2 ! ! D37 D(4,5,6,16) 62.1664 estimate D2E/DX2 ! ! D38 D(13,5,6,1) 179.7305 estimate D2E/DX2 ! ! D39 D(13,5,6,15) 58.3323 estimate D2E/DX2 ! ! D40 D(13,5,6,16) -59.2351 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 62.1643 estimate D2E/DX2 ! ! D42 D(14,5,6,15) -59.2338 estimate D2E/DX2 ! ! D43 D(14,5,6,16) -176.8013 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478675 -0.051873 -0.110248 2 6 0 -0.666998 -1.291763 -0.044182 3 6 0 0.666812 -1.291840 0.044411 4 6 0 1.478686 -0.052062 0.110115 5 6 0 0.693609 1.178312 -0.303769 6 6 0 -0.693468 1.178375 0.303809 7 1 0 -1.851702 0.075371 -1.163432 8 1 0 -2.381418 -0.156920 0.549253 9 1 0 -1.236541 -2.233253 -0.087709 10 1 0 1.236290 -2.233412 0.087098 11 1 0 1.851903 0.075175 1.163277 12 1 0 2.381289 -0.157245 -0.549424 13 1 0 1.246014 2.099728 0.015756 14 1 0 0.608043 1.207913 -1.421778 15 1 0 -1.245737 2.099875 -0.015677 16 1 0 -0.607936 1.207878 1.421819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483412 0.000000 3 C 2.482852 1.336749 0.000000 4 C 2.965560 2.482866 1.483410 0.000000 5 C 2.503922 2.831944 2.494714 1.517058 0.000000 6 C 1.517071 2.494670 2.831892 2.503946 1.514310 7 H 1.124516 2.127275 3.109833 3.567863 2.904153 8 H 1.122908 2.139923 3.291598 3.886417 3.459231 9 H 2.194893 1.101216 2.127549 3.488436 3.925677 10 H 3.488423 2.127544 1.101220 2.194897 3.476656 11 H 3.568019 3.109878 2.127212 1.124558 2.170433 12 H 3.886297 3.291573 2.139948 1.122830 2.166177 13 H 3.474075 3.894280 3.440789 2.166389 1.120828 14 H 2.767953 3.126001 2.898608 2.166161 1.121669 15 H 2.166385 3.440779 3.894250 3.474066 2.166411 16 H 2.166192 2.898422 3.125832 2.768033 2.161608 6 7 8 9 10 6 C 0.000000 7 H 2.170465 0.000000 8 H 2.166202 1.807719 0.000000 9 H 3.476697 2.620181 2.455122 0.000000 10 H 3.925713 4.053393 4.196810 2.479002 0.000000 11 H 2.904247 4.373816 4.283912 4.053676 2.620442 12 H 3.459193 4.283612 4.887788 4.196628 2.454924 13 H 2.166439 3.883858 4.305269 4.994848 4.333738 14 H 2.161586 2.720246 3.832050 4.125997 3.809740 15 H 1.120819 2.404818 2.588830 4.333736 4.994837 16 H 1.121665 3.084323 2.401933 3.809882 4.126152 11 12 13 14 15 11 H 0.000000 12 H 1.807654 0.000000 13 H 2.404729 2.588862 0.000000 14 H 3.084282 2.401887 1.807995 0.000000 15 H 3.883905 4.305205 2.491949 2.491830 0.000000 16 H 2.720417 3.832079 2.491895 3.092677 1.807994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.478675 0.051873 0.110248 2 6 0 -0.666998 1.291763 0.044182 3 6 0 0.666812 1.291840 -0.044411 4 6 0 1.478686 0.052062 -0.110115 5 6 0 0.693609 -1.178312 0.303769 6 6 0 -0.693468 -1.178375 -0.303809 7 1 0 -1.851702 -0.075371 1.163432 8 1 0 -2.381418 0.156920 -0.549253 9 1 0 -1.236541 2.233253 0.087709 10 1 0 1.236290 2.233412 -0.087098 11 1 0 1.851903 -0.075175 -1.163277 12 1 0 2.381289 0.157245 0.549424 13 1 0 1.246014 -2.099728 -0.015756 14 1 0 0.608043 -1.207913 1.421778 15 1 0 -1.245737 -2.099875 0.015677 16 1 0 -0.607936 -1.207878 -1.421819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987825 4.5955303 2.5873536 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4738198958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.643471537 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18179 -10.18179 -10.17904 -10.17880 -10.17496 Alpha occ. eigenvalues -- -10.17411 -0.83089 -0.73765 -0.73343 -0.60759 Alpha occ. eigenvalues -- -0.59083 -0.50138 -0.48655 -0.43888 -0.42175 Alpha occ. eigenvalues -- -0.40385 -0.38192 -0.37537 -0.37178 -0.32063 Alpha occ. eigenvalues -- -0.30922 -0.29794 -0.23214 Alpha virt. eigenvalues -- 0.03163 0.08506 0.11915 0.12957 0.13803 Alpha virt. eigenvalues -- 0.16511 0.16624 0.17025 0.18307 0.19607 Alpha virt. eigenvalues -- 0.19921 0.24299 0.24343 0.26901 0.27368 Alpha virt. eigenvalues -- 0.35315 0.44566 0.49697 0.53469 0.54777 Alpha virt. eigenvalues -- 0.56770 0.57851 0.59591 0.62652 0.63665 Alpha virt. eigenvalues -- 0.65914 0.68045 0.68288 0.72629 0.73633 Alpha virt. eigenvalues -- 0.78510 0.82559 0.83379 0.84441 0.84622 Alpha virt. eigenvalues -- 0.85396 0.88418 0.89578 0.90640 0.91265 Alpha virt. eigenvalues -- 0.94262 0.94361 0.95183 1.01875 1.11625 Alpha virt. eigenvalues -- 1.12070 1.21559 1.26628 1.42998 1.43068 Alpha virt. eigenvalues -- 1.48064 1.53410 1.63999 1.66285 1.70184 Alpha virt. eigenvalues -- 1.74939 1.81051 1.85778 1.91839 1.92591 Alpha virt. eigenvalues -- 1.94867 1.96629 1.98514 2.01903 2.11226 Alpha virt. eigenvalues -- 2.15690 2.17495 2.19033 2.28323 2.34935 Alpha virt. eigenvalues -- 2.36249 2.36425 2.39831 2.49203 2.53974 Alpha virt. eigenvalues -- 2.58855 2.59361 2.69695 2.70572 2.90304 Alpha virt. eigenvalues -- 3.04495 4.13308 4.19687 4.22627 4.41375 Alpha virt. eigenvalues -- 4.48253 4.59501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042946 0.378364 -0.035513 -0.031583 -0.041757 0.371861 2 C 0.378364 4.850038 0.714119 -0.035517 -0.016296 -0.040446 3 C -0.035513 0.714119 4.850014 0.378370 -0.040439 -0.016297 4 C -0.031583 -0.035517 0.378370 5.042945 0.371861 -0.041755 5 C -0.041757 -0.016296 -0.040439 0.371861 5.009053 0.374897 6 C 0.371861 -0.040446 -0.016297 -0.041755 0.374897 5.009049 7 H 0.359086 -0.037668 -0.004040 0.001263 -0.005813 -0.032754 8 H 0.366368 -0.035841 0.002250 0.000140 0.005750 -0.036504 9 H -0.057263 0.361304 -0.038962 0.006469 -0.000148 0.005124 10 H 0.006469 -0.038964 0.361305 -0.057261 0.005124 -0.000148 11 H 0.001262 -0.004034 -0.037685 0.359073 -0.032763 -0.005812 12 H 0.000140 0.002247 -0.035823 0.366383 -0.036502 0.005749 13 H 0.005008 0.000417 0.004622 -0.033830 0.367097 -0.035786 14 H -0.003540 0.000693 -0.002118 -0.040710 0.375957 -0.044145 15 H -0.033831 0.004623 0.000417 0.005008 -0.035788 0.367097 16 H -0.040706 -0.002118 0.000691 -0.003539 -0.044145 0.375963 7 8 9 10 11 12 1 C 0.359086 0.366368 -0.057263 0.006469 0.001262 0.000140 2 C -0.037668 -0.035841 0.361304 -0.038964 -0.004034 0.002247 3 C -0.004040 0.002250 -0.038962 0.361305 -0.037685 -0.035823 4 C 0.001263 0.000140 0.006469 -0.057261 0.359073 0.366383 5 C -0.005813 0.005750 -0.000148 0.005124 -0.032763 -0.036502 6 C -0.032754 -0.036504 0.005124 -0.000148 -0.005812 0.005749 7 H 0.613664 -0.035732 0.001161 -0.000210 -0.000073 0.000109 8 H -0.035732 0.611474 -0.003963 -0.000154 0.000109 -0.000005 9 H 0.001161 -0.003963 0.619016 -0.008865 -0.000210 -0.000154 10 H -0.000210 -0.000154 -0.008865 0.619014 0.001164 -0.003967 11 H -0.000073 0.000109 -0.000210 0.001164 0.613718 -0.035734 12 H 0.000109 -0.000005 -0.000154 -0.003967 -0.035734 0.611419 13 H -0.000163 -0.000150 0.000012 -0.000162 -0.006122 -0.001267 14 H 0.003376 0.000060 -0.000061 -0.000067 0.005574 -0.006327 15 H -0.006118 -0.001270 -0.000162 0.000012 -0.000163 -0.000150 16 H 0.005573 -0.006325 -0.000066 -0.000061 0.003375 0.000060 13 14 15 16 1 C 0.005008 -0.003540 -0.033831 -0.040706 2 C 0.000417 0.000693 0.004623 -0.002118 3 C 0.004622 -0.002118 0.000417 0.000691 4 C -0.033830 -0.040710 0.005008 -0.003539 5 C 0.367097 0.375957 -0.035788 -0.044145 6 C -0.035786 -0.044145 0.367097 0.375963 7 H -0.000163 0.003376 -0.006118 0.005573 8 H -0.000150 0.000060 -0.001270 -0.006325 9 H 0.000012 -0.000061 -0.000162 -0.000066 10 H -0.000162 -0.000067 0.000012 -0.000061 11 H -0.006122 0.005574 -0.000163 0.003375 12 H -0.001267 -0.006327 -0.000150 0.000060 13 H 0.616903 -0.033825 -0.003515 -0.004542 14 H -0.033825 0.613584 -0.004542 0.005984 15 H -0.003515 -0.004542 0.616905 -0.033823 16 H -0.004542 0.005984 -0.033823 0.613563 Mulliken charges: 1 1 C -0.287311 2 C -0.100920 3 C -0.100913 4 C -0.287318 5 C -0.256087 6 C -0.256092 7 H 0.138340 8 H 0.133793 9 H 0.116769 10 H 0.116772 11 H 0.138320 12 H 0.133822 13 H 0.125302 14 H 0.130105 15 H 0.125302 16 H 0.130115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015178 2 C 0.015850 3 C 0.015859 4 C -0.015176 5 C -0.000680 6 C -0.000675 Electronic spatial extent (au): = 547.5808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1996 Z= 0.0007 Tot= 0.1996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0932 YY= -38.1494 ZZ= -38.8445 XY= 0.0002 XZ= -0.1952 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9358 YY= -0.1204 ZZ= -0.8155 XY= 0.0002 XZ= -0.1952 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 2.2543 ZZZ= 0.0014 XYY= 0.0005 XXY= 1.9700 XXZ= 0.0018 XZZ= -0.0002 YZZ= -2.1618 YYZ= 0.0030 XYZ= 0.4477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.1252 YYYY= -320.3923 ZZZZ= -78.9639 XXXY= -0.0002 XXXZ= 2.8430 YYYX= 0.0011 YYYZ= 0.0073 ZZZX= -1.1034 ZZZY= 0.0017 XXYY= -108.5761 XXZZ= -69.6869 YYZZ= -72.3678 XXYZ= 0.0025 YYXZ= -1.7483 ZZXY= 0.0004 N-N= 2.374738198958D+02 E-N=-1.017115725218D+03 KE= 2.322133854021D+02 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 -0.023925135 0.004311709 -0.004065696 2 6 0.001106406 -0.018715574 -0.000832580 3 6 -0.001102741 -0.018722542 0.000743464 4 6 0.023905513 0.004316112 0.004169899 5 6 0.010183634 0.020123763 -0.011036026 6 6 -0.010182497 0.020120062 0.011023392 7 1 0.000536826 -0.001264841 0.013095507 8 1 0.008907454 0.001308436 -0.011320104 9 1 0.007172720 0.004150126 -0.000160981 10 1 -0.007175219 0.004153587 0.000203773 11 1 -0.000537934 -0.001260135 -0.013112179 12 1 -0.008883804 0.001297088 0.011291750 13 1 -0.006400735 -0.010450039 -0.007178871 14 1 0.001478354 0.000539831 0.013158662 15 1 0.006396291 -0.010446444 0.007178251 16 1 -0.001479133 0.000538860 -0.013158261 ------------------------------------------------------------------- Cartesian Forces: Max 0.023925135 RMS 0.010037937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016628113 RMS 0.005466787 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00771 0.00808 0.01450 0.01544 0.01972 Eigenvalues --- 0.03169 0.03264 0.04363 0.04388 0.05059 Eigenvalues --- 0.05419 0.05932 0.06052 0.07620 0.08196 Eigenvalues --- 0.08197 0.09501 0.09504 0.09620 0.11858 Eigenvalues --- 0.12269 0.15998 0.15999 0.18766 0.19126 Eigenvalues --- 0.21989 0.29603 0.29692 0.29841 0.31106 Eigenvalues --- 0.31110 0.31271 0.31279 0.31395 0.31396 Eigenvalues --- 0.31480 0.31481 0.33299 0.33548 0.33548 Eigenvalues --- 0.33745 0.55709 RFO step: Lambda=-9.08770104D-03 EMin= 7.71241977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02400692 RMS(Int)= 0.00034028 Iteration 2 RMS(Cart)= 0.00027365 RMS(Int)= 0.00005534 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80324 0.01662 0.00000 0.04771 0.04768 2.85093 R2 2.86685 0.01217 0.00000 0.03818 0.03820 2.90505 R3 2.12503 -0.01258 0.00000 -0.03930 -0.03930 2.08572 R4 2.12199 -0.01393 0.00000 -0.04330 -0.04330 2.07869 R5 2.52609 -0.00008 0.00000 0.00022 0.00017 2.52626 R6 2.08100 -0.00725 0.00000 -0.02105 -0.02105 2.05995 R7 2.80324 0.01663 0.00000 0.04771 0.04769 2.85092 R8 2.08100 -0.00725 0.00000 -0.02105 -0.02105 2.05995 R9 2.86682 0.01218 0.00000 0.03820 0.03823 2.90505 R10 2.12511 -0.01260 0.00000 -0.03936 -0.03936 2.08575 R11 2.12184 -0.01390 0.00000 -0.04317 -0.04317 2.07867 R12 2.86163 0.01179 0.00000 0.03651 0.03655 2.89818 R13 2.11806 -0.01379 0.00000 -0.04258 -0.04258 2.07548 R14 2.11965 -0.01321 0.00000 -0.04091 -0.04091 2.07874 R15 2.11804 -0.01379 0.00000 -0.04256 -0.04256 2.07548 R16 2.11964 -0.01321 0.00000 -0.04091 -0.04091 2.07873 A1 1.96324 -0.00046 0.00000 0.00179 0.00172 1.96496 A2 1.89420 0.00095 0.00000 0.00971 0.00970 1.90390 A3 1.91297 0.00014 0.00000 0.00547 0.00538 1.91835 A4 1.91299 0.00028 0.00000 0.00266 0.00265 1.91563 A5 1.90887 0.00147 0.00000 0.01248 0.01241 1.92128 A6 1.86917 -0.00250 0.00000 -0.03404 -0.03399 1.83517 A7 2.15192 0.00083 0.00000 0.00256 0.00249 2.15442 A8 2.01512 0.00370 0.00000 0.02312 0.02314 2.03826 A9 2.11604 -0.00453 0.00000 -0.02557 -0.02555 2.09049 A10 2.15195 0.00083 0.00000 0.00254 0.00248 2.15442 A11 2.11603 -0.00453 0.00000 -0.02556 -0.02554 2.09048 A12 2.01513 0.00370 0.00000 0.02311 0.02313 2.03826 A13 1.96331 -0.00046 0.00000 0.00172 0.00165 1.96496 A14 1.89408 0.00096 0.00000 0.00989 0.00988 1.90396 A15 1.91309 0.00012 0.00000 0.00530 0.00521 1.91830 A16 1.91291 0.00028 0.00000 0.00269 0.00268 1.91560 A17 1.90892 0.00148 0.00000 0.01247 0.01240 1.92133 A18 1.86911 -0.00250 0.00000 -0.03401 -0.03396 1.83515 A19 1.94399 -0.00024 0.00000 -0.00024 -0.00020 1.94379 A20 1.91124 0.00041 0.00000 0.01122 0.01107 1.92231 A21 1.91008 0.00024 0.00000 -0.00296 -0.00300 1.90707 A22 1.91456 0.00100 0.00000 0.01506 0.01491 1.92947 A23 1.90714 -0.00019 0.00000 -0.00497 -0.00498 1.90216 A24 1.87554 -0.00125 0.00000 -0.01886 -0.01877 1.85677 A25 1.94395 -0.00024 0.00000 -0.00019 -0.00014 1.94381 A26 1.91123 0.00041 0.00000 0.01124 0.01109 1.92232 A27 1.91011 0.00023 0.00000 -0.00302 -0.00306 1.90705 A28 1.91453 0.00100 0.00000 0.01510 0.01496 1.92948 A29 1.90717 -0.00019 0.00000 -0.00502 -0.00503 1.90214 A30 1.87556 -0.00125 0.00000 -0.01886 -0.01877 1.85678 D1 -0.26943 0.00062 0.00000 0.01815 0.01816 -0.25127 D2 2.88714 0.00045 0.00000 0.01024 0.01014 2.89728 D3 1.85026 0.00133 0.00000 0.02936 0.02943 1.87969 D4 -1.27635 0.00116 0.00000 0.02144 0.02141 -1.25494 D5 -2.39704 -0.00104 0.00000 -0.00287 -0.00284 -2.39988 D6 0.75953 -0.00121 0.00000 -0.01078 -0.01086 0.74868 D7 0.76144 -0.00044 0.00000 -0.00940 -0.00940 0.75204 D8 2.88216 0.00094 0.00000 0.01708 0.01712 2.89928 D9 -1.34929 -0.00020 0.00000 -0.00096 -0.00098 -1.35027 D10 -1.34751 -0.00153 0.00000 -0.02475 -0.02477 -1.37228 D11 0.77321 -0.00015 0.00000 0.00173 0.00175 0.77496 D12 2.82495 -0.00129 0.00000 -0.01632 -0.01635 2.80860 D13 2.89138 0.00047 0.00000 0.00762 0.00764 2.89901 D14 -1.27109 0.00185 0.00000 0.03409 0.03415 -1.23694 D15 0.78065 0.00071 0.00000 0.01605 0.01606 0.79670 D16 0.01926 -0.00079 0.00000 -0.02381 -0.02374 -0.00448 D17 -3.13696 -0.00057 0.00000 -0.01597 -0.01601 3.13021 D18 -3.13815 -0.00053 0.00000 -0.01504 -0.01509 3.12995 D19 -0.01119 -0.00031 0.00000 -0.00720 -0.00735 -0.01854 D20 -0.26905 0.00061 0.00000 0.01775 0.01776 -0.25129 D21 1.85052 0.00132 0.00000 0.02909 0.02915 1.87967 D22 -2.39686 -0.00105 0.00000 -0.00310 -0.00307 -2.39993 D23 2.88640 0.00046 0.00000 0.01070 0.01061 2.89701 D24 -1.27722 0.00117 0.00000 0.02203 0.02200 -1.25522 D25 0.75859 -0.00120 0.00000 -0.01015 -0.01022 0.74837 D26 0.76108 -0.00042 0.00000 -0.00903 -0.00903 0.75205 D27 2.88187 0.00095 0.00000 0.01735 0.01739 2.89926 D28 -1.34961 -0.00019 0.00000 -0.00066 -0.00068 -1.35029 D29 -1.34771 -0.00153 0.00000 -0.02458 -0.02460 -1.37231 D30 0.77308 -0.00016 0.00000 0.00179 0.00181 0.77489 D31 2.82478 -0.00129 0.00000 -0.01622 -0.01625 2.80853 D32 2.89125 0.00047 0.00000 0.00773 0.00775 2.89900 D33 -1.27115 0.00185 0.00000 0.03410 0.03416 -1.23698 D34 0.78056 0.00071 0.00000 0.01609 0.01610 0.79666 D35 -1.02744 0.00038 0.00000 0.00754 0.00760 -1.01984 D36 3.13695 -0.00065 0.00000 -0.01672 -0.01674 3.12021 D37 1.08501 0.00039 0.00000 0.00029 0.00034 1.08535 D38 3.13689 -0.00065 0.00000 -0.01663 -0.01665 3.12024 D39 1.01809 -0.00169 0.00000 -0.04089 -0.04098 0.97711 D40 -1.03385 -0.00064 0.00000 -0.02388 -0.02390 -1.05775 D41 1.08497 0.00039 0.00000 0.00036 0.00041 1.08539 D42 -1.03383 -0.00064 0.00000 -0.02390 -0.02392 -1.05774 D43 -3.08576 0.00040 0.00000 -0.00689 -0.00684 -3.09260 Item Value Threshold Converged? Maximum Force 0.016628 0.000450 NO RMS Force 0.005467 0.000300 NO Maximum Displacement 0.061594 0.001800 NO RMS Displacement 0.023950 0.001200 NO Predicted change in Energy=-4.746560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495604 -0.051206 -0.111672 2 6 0 -0.666550 -1.310176 -0.051081 3 6 0 0.666390 -1.310254 0.050941 4 6 0 1.495597 -0.051389 0.111611 5 6 0 0.703298 1.198128 -0.305783 6 6 0 -0.703143 1.198192 0.305775 7 1 0 -1.881908 0.077502 -1.137536 8 1 0 -2.389233 -0.160297 0.520401 9 1 0 -1.205692 -2.256261 -0.101293 10 1 0 1.205440 -2.256408 0.100845 11 1 0 1.881929 0.077272 1.137485 12 1 0 2.389213 -0.160616 -0.520437 13 1 0 1.249389 2.106174 -0.016838 14 1 0 0.616831 1.223657 -1.402104 15 1 0 -1.249133 2.106325 0.016910 16 1 0 -0.616653 1.223616 1.402093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508645 0.000000 3 C 2.507163 1.336838 0.000000 4 C 2.999524 2.507168 1.508644 0.000000 5 C 2.536471 2.869311 2.533890 1.537286 0.000000 6 C 1.537287 2.533890 2.869297 2.536457 1.533649 7 H 1.103718 2.140824 3.135629 3.603404 2.937840 8 H 1.099996 2.148593 3.298428 3.907797 3.477304 9 H 2.224057 1.090080 2.103044 3.493387 3.952071 10 H 3.493382 2.103041 1.090079 2.224054 3.514444 11 H 3.603420 3.135673 2.140874 1.103732 2.174515 12 H 3.907795 3.298404 2.148549 1.099983 2.175907 13 H 3.492601 3.917070 3.466477 2.175361 1.098295 14 H 2.784398 3.145256 2.921387 2.165480 1.100021 15 H 2.175367 3.466483 3.917065 3.492598 2.177369 16 H 2.165459 2.921353 3.145204 2.784346 2.158647 6 7 8 9 10 6 C 0.000000 7 H 2.174530 0.000000 8 H 2.175880 1.750052 0.000000 9 H 3.514472 2.641499 2.486029 0.000000 10 H 3.952082 4.063550 4.182270 2.419590 0.000000 11 H 2.937823 4.397976 4.322043 4.063663 2.641652 12 H 3.477305 4.322035 4.890490 4.182195 2.485892 13 H 2.177359 3.895702 4.320310 5.006535 4.364390 14 H 2.158664 2.761768 3.827241 4.138059 3.836166 15 H 1.098295 2.418527 2.586679 4.364404 5.006537 16 H 1.100018 3.060092 2.415499 3.836233 4.138096 11 12 13 14 15 11 H 0.000000 12 H 1.750038 0.000000 13 H 2.418473 2.586725 0.000000 14 H 3.060096 2.415551 1.760092 0.000000 15 H 3.895676 4.320338 2.498749 2.504899 0.000000 16 H 2.761708 3.827198 2.504872 3.063495 1.760096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.495802 0.051689 0.108970 2 6 0 -0.666617 1.310641 0.049805 3 6 0 0.666502 1.310691 -0.049844 4 6 0 1.495792 0.051808 -0.108987 5 6 0 0.702728 -1.197678 0.307044 6 6 0 -0.702622 -1.197741 -0.307017 7 1 0 -1.883934 -0.076971 1.134149 8 1 0 -2.388302 0.160772 -0.524698 9 1 0 -1.205831 2.256739 0.099021 10 1 0 1.205657 2.256833 -0.098825 11 1 0 1.883948 -0.076901 -1.134167 12 1 0 2.388283 0.161042 0.524646 13 1 0 1.249315 -2.105745 0.019107 14 1 0 0.614308 -1.223163 1.403210 15 1 0 -1.249142 -2.105852 -0.019089 16 1 0 -0.614181 -1.223208 -1.403178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6924220 4.5348825 2.5312342 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9854063071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_hexene_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000445 0.000010 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648197723 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0103 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 -0.001848126 0.000810515 -0.001560487 2 6 0.000182915 -0.000058837 -0.000225977 3 6 -0.000182758 -0.000060605 0.000215843 4 6 0.001847500 0.000811041 0.001576712 5 6 0.000380514 0.000700259 -0.002082879 6 6 -0.000379249 0.000697749 0.002080215 7 1 0.000194027 -0.000184103 0.000820131 8 1 0.000718242 -0.000018515 -0.000135472 9 1 0.000513120 0.000059112 -0.000102388 10 1 -0.000513692 0.000058938 0.000109898 11 1 -0.000198778 -0.000188694 -0.000826611 12 1 -0.000713472 -0.000014458 0.000129163 13 1 -0.000369801 -0.000739558 -0.000036873 14 1 0.000004025 -0.000567477 0.000478916 15 1 0.000370250 -0.000740146 0.000036500 16 1 -0.000004717 -0.000565222 -0.000476691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082879 RMS 0.000774019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886488 RMS 0.000336022 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-03 DEPred=-4.75D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2977D-01 Trust test= 9.96D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.00805 0.01446 0.01524 0.01941 Eigenvalues --- 0.03116 0.03214 0.04265 0.04415 0.05048 Eigenvalues --- 0.05427 0.05889 0.06126 0.07643 0.08236 Eigenvalues --- 0.08248 0.09583 0.09584 0.09712 0.11920 Eigenvalues --- 0.12313 0.15914 0.16000 0.18846 0.19125 Eigenvalues --- 0.21973 0.29367 0.29593 0.29969 0.30525 Eigenvalues --- 0.31108 0.31221 0.31275 0.31359 0.31395 Eigenvalues --- 0.31447 0.31480 0.33302 0.33519 0.33548 Eigenvalues --- 0.33949 0.55744 RFO step: Lambda=-1.32549297D-04 EMin= 7.68949215D-03 Quartic linear search produced a step of 0.03555. Iteration 1 RMS(Cart)= 0.01014910 RMS(Int)= 0.00006440 Iteration 2 RMS(Cart)= 0.00007021 RMS(Int)= 0.00002732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85093 0.00020 0.00170 0.00005 0.00175 2.85268 R2 2.90505 0.00002 0.00136 -0.00160 -0.00023 2.90482 R3 2.08572 -0.00085 -0.00140 -0.00188 -0.00327 2.08245 R4 2.07869 -0.00066 -0.00154 -0.00113 -0.00267 2.07602 R5 2.52626 -0.00031 0.00001 0.00009 0.00011 2.52636 R6 2.05995 -0.00030 -0.00075 -0.00042 -0.00117 2.05879 R7 2.85092 0.00020 0.00170 0.00005 0.00175 2.85268 R8 2.05995 -0.00030 -0.00075 -0.00042 -0.00116 2.05879 R9 2.90505 0.00002 0.00136 -0.00160 -0.00023 2.90482 R10 2.08575 -0.00086 -0.00140 -0.00190 -0.00330 2.08245 R11 2.07867 -0.00065 -0.00153 -0.00111 -0.00265 2.07602 R12 2.89818 0.00089 0.00130 0.00117 0.00243 2.90061 R13 2.07548 -0.00080 -0.00151 -0.00161 -0.00313 2.07235 R14 2.07874 -0.00049 -0.00145 -0.00062 -0.00208 2.07666 R15 2.07548 -0.00081 -0.00151 -0.00161 -0.00313 2.07235 R16 2.07873 -0.00049 -0.00145 -0.00062 -0.00207 2.07666 A1 1.96496 -0.00063 0.00006 -0.00745 -0.00744 1.95752 A2 1.90390 0.00023 0.00034 0.00377 0.00412 1.90802 A3 1.91835 0.00007 0.00019 -0.00230 -0.00210 1.91625 A4 1.91563 0.00026 0.00009 0.00427 0.00440 1.92003 A5 1.92128 0.00015 0.00044 -0.00075 -0.00035 1.92093 A6 1.83517 -0.00003 -0.00121 0.00329 0.00207 1.83725 A7 2.15442 0.00038 0.00009 0.00155 0.00159 2.15600 A8 2.03826 0.00023 0.00082 0.00135 0.00218 2.04044 A9 2.09049 -0.00061 -0.00091 -0.00285 -0.00374 2.08674 A10 2.15442 0.00038 0.00009 0.00154 0.00158 2.15600 A11 2.09048 -0.00061 -0.00091 -0.00284 -0.00374 2.08674 A12 2.03826 0.00023 0.00082 0.00135 0.00218 2.04044 A13 1.96496 -0.00063 0.00006 -0.00745 -0.00744 1.95752 A14 1.90396 0.00023 0.00035 0.00374 0.00409 1.90805 A15 1.91830 0.00007 0.00019 -0.00227 -0.00207 1.91623 A16 1.91560 0.00026 0.00010 0.00429 0.00442 1.92002 A17 1.92133 0.00015 0.00044 -0.00078 -0.00038 1.92095 A18 1.83515 -0.00003 -0.00121 0.00331 0.00209 1.83724 A19 1.94379 0.00002 -0.00001 -0.00492 -0.00502 1.93877 A20 1.92231 -0.00039 0.00039 -0.00207 -0.00168 1.92063 A21 1.90707 0.00012 -0.00011 0.00019 0.00013 1.90720 A22 1.92947 0.00004 0.00053 -0.00046 0.00010 1.92957 A23 1.90216 0.00004 -0.00018 0.00285 0.00267 1.90483 A24 1.85677 0.00019 -0.00067 0.00494 0.00426 1.86103 A25 1.94381 0.00002 -0.00001 -0.00492 -0.00502 1.93878 A26 1.92232 -0.00039 0.00039 -0.00208 -0.00169 1.92063 A27 1.90705 0.00012 -0.00011 0.00021 0.00014 1.90719 A28 1.92948 0.00004 0.00053 -0.00047 0.00010 1.92958 A29 1.90214 0.00004 -0.00018 0.00286 0.00268 1.90482 A30 1.85678 0.00019 -0.00067 0.00493 0.00425 1.86103 D1 -0.25127 0.00004 0.00065 0.00557 0.00620 -0.24507 D2 2.89728 -0.00005 0.00036 -0.00264 -0.00230 2.89498 D3 1.87969 0.00010 0.00105 0.00869 0.00972 1.88941 D4 -1.25494 0.00002 0.00076 0.00048 0.00121 -1.25373 D5 -2.39988 0.00023 -0.00010 0.01347 0.01335 -2.38653 D6 0.74868 0.00015 -0.00039 0.00526 0.00484 0.75352 D7 0.75204 0.00021 -0.00033 0.01380 0.01341 0.76546 D8 2.89928 0.00000 0.00061 0.00833 0.00891 2.90819 D9 -1.35027 0.00007 -0.00003 0.01322 0.01316 -1.33710 D10 -1.37228 0.00016 -0.00088 0.01100 0.01010 -1.36218 D11 0.77496 -0.00005 0.00006 0.00553 0.00559 0.78055 D12 2.80860 0.00003 -0.00058 0.01042 0.00985 2.81845 D13 2.89901 -0.00004 0.00027 0.00501 0.00525 2.90427 D14 -1.23694 -0.00024 0.00121 -0.00046 0.00075 -1.23619 D15 0.79670 -0.00017 0.00057 0.00443 0.00500 0.80170 D16 -0.00448 -0.00020 -0.00084 -0.01592 -0.01677 -0.02126 D17 3.13021 -0.00012 -0.00057 -0.00768 -0.00828 3.12193 D18 3.12995 -0.00011 -0.00054 -0.00746 -0.00803 3.12192 D19 -0.01854 -0.00003 -0.00026 0.00077 0.00046 -0.01808 D20 -0.25129 0.00003 0.00063 0.00553 0.00615 -0.24514 D21 1.87967 0.00010 0.00104 0.00865 0.00967 1.88933 D22 -2.39993 0.00023 -0.00011 0.01345 0.01332 -2.38660 D23 2.89701 -0.00005 0.00038 -0.00247 -0.00211 2.89489 D24 -1.25522 0.00002 0.00078 0.00065 0.00140 -1.25382 D25 0.74837 0.00015 -0.00036 0.00545 0.00506 0.75343 D26 0.75205 0.00021 -0.00032 0.01384 0.01347 0.76552 D27 2.89926 0.00000 0.00062 0.00838 0.00897 2.90823 D28 -1.35029 0.00007 -0.00002 0.01328 0.01323 -1.33705 D29 -1.37231 0.00017 -0.00087 0.01107 0.01017 -1.36214 D30 0.77489 -0.00004 0.00006 0.00562 0.00568 0.78057 D31 2.80853 0.00003 -0.00058 0.01052 0.00994 2.81847 D32 2.89900 -0.00003 0.00028 0.00507 0.00531 2.90431 D33 -1.23698 -0.00024 0.00121 -0.00039 0.00082 -1.23617 D34 0.79666 -0.00017 0.00057 0.00451 0.00508 0.80174 D35 -1.01984 -0.00075 0.00027 -0.02676 -0.02650 -1.04634 D36 3.12021 -0.00030 -0.00059 -0.02033 -0.02093 3.09929 D37 1.08535 -0.00057 0.00001 -0.02773 -0.02773 1.05762 D38 3.12024 -0.00030 -0.00059 -0.02035 -0.02094 3.09930 D39 0.97711 0.00016 -0.00146 -0.01391 -0.01537 0.96174 D40 -1.05775 -0.00011 -0.00085 -0.02131 -0.02217 -1.07992 D41 1.08539 -0.00057 0.00001 -0.02776 -0.02776 1.05763 D42 -1.05774 -0.00011 -0.00085 -0.02132 -0.02218 -1.07993 D43 -3.09260 -0.00039 -0.00024 -0.02872 -0.02899 -3.12159 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.034818 0.001800 NO RMS Displacement 0.010164 0.001200 NO Predicted change in Energy=-7.247597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497782 -0.047148 -0.117119 2 6 0 -0.665998 -1.305506 -0.058140 3 6 0 0.665850 -1.305590 0.057911 4 6 0 1.497778 -0.047334 0.117050 5 6 0 0.701094 1.195143 -0.312392 6 6 0 -0.700933 1.195203 0.312384 7 1 0 -1.883329 0.087437 -1.140648 8 1 0 -2.389018 -0.160355 0.515151 9 1 0 -1.200775 -2.253077 -0.113399 10 1 0 1.200518 -2.253229 0.113036 11 1 0 1.883290 0.087143 1.140606 12 1 0 2.389036 -0.160612 -0.515179 13 1 0 1.246193 2.105465 -0.035263 14 1 0 0.607634 1.205569 -1.407282 15 1 0 -1.245929 2.105609 0.035328 16 1 0 -0.607457 1.205541 1.407274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509572 0.000000 3 C 2.509106 1.336895 0.000000 4 C 3.004699 2.509107 1.509573 0.000000 5 C 2.533076 2.861264 2.528246 1.537164 0.000000 6 C 1.537165 2.528252 2.861261 2.533058 1.534935 7 H 1.101985 2.143364 3.142512 3.609966 2.931257 8 H 1.098583 2.146819 3.294366 3.908765 3.474334 9 H 2.225837 1.089463 2.100326 3.492936 3.942958 10 H 3.492934 2.100324 1.089463 2.225838 3.510225 11 H 3.609924 3.142504 2.143383 1.101985 2.176340 12 H 3.908796 3.294375 2.146807 1.098584 2.174475 13 H 3.488530 3.910464 3.461325 2.172795 1.096641 14 H 2.768862 3.122151 2.907937 2.164650 1.098921 15 H 2.172793 3.461324 3.910458 3.488520 2.177328 16 H 2.164644 2.907958 3.122157 2.768824 2.160941 6 7 8 9 10 6 C 0.000000 7 H 2.176353 0.000000 8 H 2.174462 1.748940 0.000000 9 H 3.510238 2.645586 2.487264 0.000000 10 H 3.942961 4.069466 4.174516 2.411945 0.000000 11 H 2.931204 4.403583 4.324936 4.069473 2.645641 12 H 3.474335 4.325026 4.887882 4.174516 2.487223 13 H 2.177323 3.884357 4.318757 4.999065 4.361455 14 H 2.160950 2.743395 3.813322 4.111777 3.824417 15 H 1.096640 2.421202 2.582920 4.361456 4.999061 16 H 1.098922 3.061032 2.415682 3.824462 4.111801 11 12 13 14 15 11 H 0.000000 12 H 1.748939 0.000000 13 H 2.421195 2.582927 0.000000 14 H 3.061031 2.415718 1.760684 0.000000 15 H 3.884309 4.318771 2.493122 2.515331 0.000000 16 H 2.743309 3.813288 2.515312 3.065644 1.760684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.498301 0.048888 0.110272 2 6 0 -0.666227 1.307223 0.055008 3 6 0 0.666134 1.307268 -0.054999 4 6 0 1.498291 0.048989 -0.110303 5 6 0 0.699635 -1.193447 0.315578 6 6 0 -0.699543 -1.193503 -0.315553 7 1 0 -1.888492 -0.085639 1.132047 8 1 0 -2.386657 0.162088 -0.526041 9 1 0 -1.201226 2.254810 0.107795 10 1 0 1.201070 2.254892 -0.107742 11 1 0 1.888439 -0.085545 -1.132094 12 1 0 2.386674 0.162275 0.525958 13 1 0 1.245964 -2.103796 0.040968 14 1 0 0.601208 -1.203820 1.410033 15 1 0 -1.245812 -2.103882 -0.040930 16 1 0 -0.601100 -1.203894 -1.410007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7100407 4.5268837 2.5385776 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1230439988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_hexene_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000872 0.000003 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648283404 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0102 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 -0.000025413 -0.000001828 -0.000225931 2 6 -0.000036585 0.000156573 0.000018879 3 6 0.000036293 0.000155922 -0.000016974 4 6 0.000027419 -0.000001990 0.000222859 5 6 0.000145478 0.000120443 0.000201528 6 6 -0.000145851 0.000120573 -0.000200932 7 1 0.000048279 0.000075873 -0.000053274 8 1 -0.000132386 -0.000141868 0.000245699 9 1 0.000055573 -0.000205465 -0.000092967 10 1 -0.000055502 -0.000205556 0.000093203 11 1 -0.000048795 0.000073768 0.000053955 12 1 0.000131689 -0.000139805 -0.000245772 13 1 0.000084486 0.000290167 -0.000040535 14 1 -0.000145114 -0.000294001 -0.000013701 15 1 -0.000084343 0.000290496 0.000040407 16 1 0.000144771 -0.000293302 0.000013553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294001 RMS 0.000146672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272849 RMS 0.000095799 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.57D-05 DEPred=-7.25D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 8.4853D-01 2.7077D-01 Trust test= 1.18D+00 RLast= 9.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00651 0.00771 0.01303 0.01522 0.01929 Eigenvalues --- 0.03121 0.03242 0.04316 0.04693 0.05058 Eigenvalues --- 0.05461 0.05895 0.06195 0.07594 0.08181 Eigenvalues --- 0.08249 0.09520 0.09525 0.09642 0.11817 Eigenvalues --- 0.12268 0.15669 0.16000 0.18765 0.19260 Eigenvalues --- 0.21973 0.29342 0.29591 0.29974 0.31020 Eigenvalues --- 0.31108 0.31275 0.31349 0.31395 0.31412 Eigenvalues --- 0.31480 0.32969 0.33295 0.33548 0.33891 Eigenvalues --- 0.34543 0.55730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.09348461D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22672 -0.22672 Iteration 1 RMS(Cart)= 0.00510507 RMS(Int)= 0.00002003 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85268 0.00004 0.00040 0.00021 0.00061 2.85329 R2 2.90482 0.00016 -0.00005 0.00056 0.00052 2.90534 R3 2.08245 0.00004 -0.00074 0.00046 -0.00028 2.08217 R4 2.07602 0.00026 -0.00061 0.00123 0.00063 2.07665 R5 2.52636 -0.00001 0.00002 0.00012 0.00015 2.52652 R6 2.05879 0.00016 -0.00026 0.00065 0.00039 2.05917 R7 2.85268 0.00004 0.00040 0.00021 0.00061 2.85329 R8 2.05879 0.00016 -0.00026 0.00065 0.00039 2.05917 R9 2.90482 0.00016 -0.00005 0.00057 0.00052 2.90534 R10 2.08245 0.00004 -0.00075 0.00046 -0.00029 2.08216 R11 2.07602 0.00026 -0.00060 0.00123 0.00063 2.07665 R12 2.90061 0.00012 0.00055 0.00005 0.00059 2.90119 R13 2.07235 0.00027 -0.00071 0.00132 0.00061 2.07296 R14 2.07666 0.00002 -0.00047 0.00023 -0.00024 2.07642 R15 2.07235 0.00027 -0.00071 0.00132 0.00061 2.07296 R16 2.07666 0.00002 -0.00047 0.00023 -0.00024 2.07642 A1 1.95752 -0.00004 -0.00169 -0.00050 -0.00220 1.95532 A2 1.90802 0.00009 0.00093 0.00092 0.00185 1.90988 A3 1.91625 -0.00010 -0.00048 -0.00137 -0.00184 1.91441 A4 1.92003 -0.00008 0.00100 -0.00069 0.00032 1.92036 A5 1.92093 0.00009 -0.00008 0.00062 0.00052 1.92145 A6 1.83725 0.00006 0.00047 0.00111 0.00158 1.83883 A7 2.15600 0.00005 0.00036 0.00010 0.00044 2.15644 A8 2.04044 0.00012 0.00049 0.00077 0.00127 2.04171 A9 2.08674 -0.00017 -0.00085 -0.00087 -0.00171 2.08503 A10 2.15600 0.00005 0.00036 0.00010 0.00043 2.15644 A11 2.08674 -0.00017 -0.00085 -0.00087 -0.00171 2.08503 A12 2.04044 0.00012 0.00049 0.00077 0.00127 2.04171 A13 1.95752 -0.00004 -0.00169 -0.00049 -0.00220 1.95532 A14 1.90805 0.00008 0.00093 0.00090 0.00183 1.90988 A15 1.91623 -0.00010 -0.00047 -0.00135 -0.00181 1.91442 A16 1.92002 -0.00008 0.00100 -0.00068 0.00034 1.92035 A17 1.92095 0.00009 -0.00009 0.00061 0.00051 1.92145 A18 1.83724 0.00006 0.00047 0.00111 0.00159 1.83883 A19 1.93877 0.00000 -0.00114 -0.00057 -0.00174 1.93702 A20 1.92063 0.00002 -0.00038 0.00245 0.00207 1.92271 A21 1.90720 -0.00002 0.00003 -0.00191 -0.00188 1.90533 A22 1.92957 0.00004 0.00002 0.00151 0.00155 1.93112 A23 1.90483 -0.00009 0.00061 -0.00235 -0.00175 1.90308 A24 1.86103 0.00006 0.00097 0.00084 0.00180 1.86283 A25 1.93878 -0.00001 -0.00114 -0.00058 -0.00176 1.93703 A26 1.92063 0.00002 -0.00038 0.00245 0.00207 1.92270 A27 1.90719 -0.00002 0.00003 -0.00190 -0.00186 1.90533 A28 1.92958 0.00004 0.00002 0.00151 0.00154 1.93112 A29 1.90482 -0.00009 0.00061 -0.00234 -0.00174 1.90308 A30 1.86103 0.00006 0.00096 0.00084 0.00180 1.86283 D1 -0.24507 0.00006 0.00141 0.00203 0.00343 -0.24164 D2 2.89498 0.00005 -0.00052 0.00124 0.00071 2.89569 D3 1.88941 -0.00001 0.00220 0.00147 0.00367 1.89307 D4 -1.25373 -0.00002 0.00028 0.00068 0.00094 -1.25278 D5 -2.38653 0.00004 0.00303 0.00256 0.00558 -2.38095 D6 0.75352 0.00003 0.00110 0.00177 0.00286 0.75638 D7 0.76546 -0.00002 0.00304 0.00094 0.00397 0.76943 D8 2.90819 0.00004 0.00202 0.00416 0.00617 2.91436 D9 -1.33710 0.00011 0.00298 0.00547 0.00844 -1.32866 D10 -1.36218 -0.00004 0.00229 0.00059 0.00287 -1.35931 D11 0.78055 0.00001 0.00127 0.00381 0.00507 0.78562 D12 2.81845 0.00008 0.00223 0.00512 0.00735 2.82579 D13 2.90427 -0.00012 0.00119 -0.00072 0.00046 2.90473 D14 -1.23619 -0.00006 0.00017 0.00250 0.00266 -1.23353 D15 0.80170 0.00001 0.00113 0.00381 0.00494 0.80665 D16 -0.02126 -0.00008 -0.00380 -0.00367 -0.00748 -0.02873 D17 3.12193 -0.00006 -0.00188 -0.00282 -0.00471 3.11722 D18 3.12192 -0.00007 -0.00182 -0.00286 -0.00469 3.11722 D19 -0.01808 -0.00005 0.00010 -0.00201 -0.00193 -0.02001 D20 -0.24514 0.00006 0.00139 0.00207 0.00346 -0.24168 D21 1.88933 -0.00001 0.00219 0.00151 0.00369 1.89302 D22 -2.38660 0.00004 0.00302 0.00260 0.00561 -2.38099 D23 2.89489 0.00005 -0.00048 0.00124 0.00076 2.89565 D24 -1.25382 -0.00002 0.00032 0.00068 0.00099 -1.25283 D25 0.75343 0.00003 0.00115 0.00177 0.00291 0.75634 D26 0.76552 -0.00002 0.00305 0.00091 0.00394 0.76946 D27 2.90823 0.00004 0.00203 0.00414 0.00616 2.91439 D28 -1.33705 0.00011 0.00300 0.00544 0.00843 -1.32862 D29 -1.36214 -0.00004 0.00231 0.00058 0.00288 -1.35926 D30 0.78057 0.00002 0.00129 0.00380 0.00509 0.78566 D31 2.81847 0.00009 0.00225 0.00511 0.00737 2.82584 D32 2.90431 -0.00011 0.00120 -0.00073 0.00046 2.90477 D33 -1.23617 -0.00006 0.00019 0.00250 0.00268 -1.23349 D34 0.80174 0.00001 0.00115 0.00380 0.00495 0.80669 D35 -1.04634 0.00000 -0.00601 -0.00242 -0.00843 -1.05477 D36 3.09929 -0.00005 -0.00474 -0.00619 -0.01093 3.08835 D37 1.05762 -0.00009 -0.00629 -0.00668 -0.01298 1.04465 D38 3.09930 -0.00005 -0.00475 -0.00620 -0.01095 3.08835 D39 0.96174 -0.00010 -0.00348 -0.00997 -0.01345 0.94829 D40 -1.07992 -0.00014 -0.00503 -0.01046 -0.01549 -1.09541 D41 1.05763 -0.00009 -0.00629 -0.00669 -0.01299 1.04464 D42 -1.07993 -0.00014 -0.00503 -0.01046 -0.01549 -1.09542 D43 -3.12159 -0.00018 -0.00657 -0.01095 -0.01753 -3.13912 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.018298 0.001800 NO RMS Displacement 0.005108 0.001200 NO Predicted change in Energy=-1.074158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498409 -0.045581 -0.119533 2 6 0 -0.665757 -1.303787 -0.061263 3 6 0 0.665612 -1.303874 0.061037 4 6 0 1.498411 -0.045770 0.119450 5 6 0 0.700428 1.194730 -0.314252 6 6 0 -0.700271 1.194791 0.314253 7 1 0 -1.883256 0.092157 -1.142745 8 1 0 -2.389285 -0.161555 0.513322 9 1 0 -1.198670 -2.252447 -0.119793 10 1 0 1.198412 -2.252603 0.119464 11 1 0 1.883230 0.091831 1.142689 12 1 0 2.389299 -0.161789 -0.513382 13 1 0 1.245228 2.107964 -0.044941 14 1 0 0.602228 1.196055 -1.408649 15 1 0 -1.244963 2.108109 0.045010 16 1 0 -0.602067 1.196029 1.408650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509897 0.000000 3 C 2.509760 1.336975 0.000000 4 C 3.006334 2.509759 1.509898 0.000000 5 C 2.532029 2.858855 2.526870 1.537438 0.000000 6 C 1.537438 2.526875 2.858860 2.532023 1.535245 7 H 1.101835 2.144893 3.145588 3.612179 2.928736 8 H 1.098916 2.146017 3.292696 3.909312 3.474294 9 H 2.227129 1.089668 2.099533 3.492979 3.940484 10 H 3.492980 2.099533 1.089668 2.227131 3.510014 11 H 3.612142 3.145567 2.144891 1.101833 2.176713 12 H 3.909335 3.292710 2.146023 1.098917 2.175334 13 H 3.488677 3.910522 3.462344 2.174787 1.096965 14 H 2.759738 3.110056 2.900628 2.163414 1.098795 15 H 2.174785 3.462342 3.910522 3.488674 2.178963 16 H 2.163416 2.900652 3.110078 2.759730 2.159834 6 7 8 9 10 6 C 0.000000 7 H 2.176717 0.000000 8 H 2.175333 1.750141 0.000000 9 H 3.510020 2.648066 2.488016 0.000000 10 H 3.940490 4.072806 4.171231 2.408992 0.000000 11 H 2.928703 4.405636 4.326048 4.072789 2.648082 12 H 3.474296 4.326120 4.887636 4.171245 2.488014 13 H 2.178961 3.880215 4.321118 4.999143 4.363917 14 H 2.159837 2.732568 3.806078 4.098359 3.818875 15 H 1.096965 2.425334 2.584602 4.363915 4.999144 16 H 1.098795 3.060980 2.416360 3.818908 4.098388 11 12 13 14 15 11 H 0.000000 12 H 1.750142 0.000000 13 H 2.425346 2.584592 0.000000 14 H 3.060980 2.416375 1.762023 0.000000 15 H 3.880189 4.321123 2.491816 2.521326 0.000000 16 H 2.732524 3.806067 2.521320 3.063902 1.762022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.499094 0.047995 0.110589 2 6 0 -0.666038 1.306151 0.057203 3 6 0 0.666033 1.306154 -0.057195 4 6 0 1.499092 0.048000 -0.110607 5 6 0 0.698477 -1.192434 0.318409 6 6 0 -0.698468 -1.192443 -0.318396 7 1 0 -1.890014 -0.089673 1.131505 8 1 0 -2.386192 0.163992 -0.527546 9 1 0 -1.199234 2.254843 0.112527 10 1 0 1.199225 2.254850 -0.112503 11 1 0 1.889968 -0.089672 -1.131538 12 1 0 2.386215 0.163996 0.527495 13 1 0 1.244812 -2.105713 0.052378 14 1 0 0.593785 -1.193703 1.412204 15 1 0 -1.244802 -2.105718 -0.052349 16 1 0 -0.593772 -1.193737 -1.412191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7140793 4.5245319 2.5407487 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1412481465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_hexene_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000412 0.000017 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.648294676 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0103 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 0.000137069 -0.000067364 0.000055964 2 6 -0.000058545 0.000067229 0.000034317 3 6 0.000058784 0.000067313 -0.000034253 4 6 -0.000137033 -0.000067293 -0.000057388 5 6 0.000010472 -0.000030843 0.000199596 6 6 -0.000010854 -0.000030468 -0.000199017 7 1 -0.000017517 0.000022152 -0.000080231 8 1 -0.000040483 -0.000001196 0.000030436 9 1 -0.000035251 -0.000007076 -0.000011158 10 1 0.000035183 -0.000006996 0.000011118 11 1 0.000018362 0.000022354 0.000081042 12 1 0.000039676 -0.000001368 -0.000030004 13 1 0.000001172 0.000023662 -0.000054826 14 1 0.000012270 -0.000006876 -0.000129451 15 1 -0.000001022 0.000023823 0.000054780 16 1 -0.000012283 -0.000007053 0.000129075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199596 RMS 0.000067138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128130 RMS 0.000030112 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-05 DEPred=-1.07D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.4853D-01 1.4769D-01 Trust test= 1.05D+00 RLast= 4.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00589 0.00771 0.01331 0.01521 0.01923 Eigenvalues --- 0.03114 0.03247 0.04333 0.04844 0.05069 Eigenvalues --- 0.05493 0.05898 0.06251 0.07568 0.08161 Eigenvalues --- 0.08246 0.09499 0.09504 0.09622 0.11847 Eigenvalues --- 0.12254 0.15881 0.16000 0.18745 0.19402 Eigenvalues --- 0.21973 0.29275 0.29589 0.30055 0.31104 Eigenvalues --- 0.31108 0.31275 0.31344 0.31395 0.31471 Eigenvalues --- 0.31480 0.32055 0.33293 0.33548 0.33574 Eigenvalues --- 0.34427 0.55754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.68572597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07826 -0.09843 0.02017 Iteration 1 RMS(Cart)= 0.00055676 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85329 -0.00008 0.00001 -0.00021 -0.00019 2.85310 R2 2.90534 -0.00003 0.00005 -0.00018 -0.00013 2.90520 R3 2.08217 0.00008 0.00004 0.00022 0.00026 2.08243 R4 2.07665 0.00005 0.00010 0.00006 0.00016 2.07681 R5 2.52652 0.00004 0.00001 0.00010 0.00011 2.52663 R6 2.05917 0.00002 0.00005 0.00002 0.00007 2.05925 R7 2.85329 -0.00008 0.00001 -0.00021 -0.00020 2.85310 R8 2.05917 0.00002 0.00005 0.00002 0.00007 2.05925 R9 2.90534 -0.00003 0.00005 -0.00018 -0.00013 2.90520 R10 2.08216 0.00008 0.00004 0.00022 0.00026 2.08243 R11 2.07665 0.00005 0.00010 0.00006 0.00016 2.07681 R12 2.90119 -0.00001 0.00000 -0.00003 -0.00003 2.90116 R13 2.07296 0.00001 0.00011 -0.00010 0.00001 2.07297 R14 2.07642 0.00013 0.00002 0.00040 0.00042 2.07684 R15 2.07296 0.00001 0.00011 -0.00010 0.00001 2.07297 R16 2.07642 0.00013 0.00002 0.00040 0.00042 2.07684 A1 1.95532 0.00002 -0.00002 -0.00007 -0.00009 1.95523 A2 1.90988 0.00000 0.00006 0.00009 0.00015 1.91003 A3 1.91441 -0.00001 -0.00010 0.00007 -0.00003 1.91438 A4 1.92036 -0.00002 -0.00006 0.00000 -0.00006 1.92029 A5 1.92145 -0.00001 0.00005 -0.00009 -0.00004 1.92141 A6 1.83883 0.00001 0.00008 0.00001 0.00009 1.83892 A7 2.15644 -0.00001 0.00000 -0.00005 -0.00005 2.15639 A8 2.04171 -0.00002 0.00006 -0.00018 -0.00013 2.04158 A9 2.08503 0.00003 -0.00006 0.00024 0.00018 2.08521 A10 2.15644 -0.00001 0.00000 -0.00005 -0.00005 2.15639 A11 2.08503 0.00003 -0.00006 0.00024 0.00018 2.08521 A12 2.04171 -0.00002 0.00006 -0.00018 -0.00013 2.04158 A13 1.95532 0.00002 -0.00002 -0.00007 -0.00009 1.95523 A14 1.90988 0.00000 0.00006 0.00009 0.00015 1.91003 A15 1.91442 -0.00001 -0.00010 0.00007 -0.00003 1.91438 A16 1.92035 -0.00002 -0.00006 0.00000 -0.00006 1.92029 A17 1.92145 -0.00001 0.00005 -0.00009 -0.00004 1.92142 A18 1.83883 0.00001 0.00008 0.00001 0.00009 1.83892 A19 1.93702 -0.00001 -0.00004 -0.00021 -0.00024 1.93678 A20 1.92271 0.00002 0.00020 0.00018 0.00038 1.92309 A21 1.90533 -0.00001 -0.00015 -0.00012 -0.00027 1.90505 A22 1.93112 0.00001 0.00012 0.00020 0.00031 1.93144 A23 1.90308 0.00002 -0.00019 0.00027 0.00008 1.90317 A24 1.86283 -0.00002 0.00006 -0.00033 -0.00027 1.86256 A25 1.93703 -0.00001 -0.00004 -0.00021 -0.00024 1.93678 A26 1.92270 0.00002 0.00020 0.00019 0.00038 1.92309 A27 1.90533 -0.00001 -0.00015 -0.00012 -0.00027 1.90505 A28 1.93112 0.00001 0.00012 0.00019 0.00031 1.93144 A29 1.90308 0.00002 -0.00019 0.00027 0.00008 1.90316 A30 1.86283 -0.00002 0.00006 -0.00033 -0.00027 1.86256 D1 -0.24164 -0.00001 0.00014 -0.00039 -0.00025 -0.24189 D2 2.89569 0.00000 0.00010 -0.00010 0.00000 2.89569 D3 1.89307 -0.00001 0.00009 -0.00038 -0.00029 1.89279 D4 -1.25278 0.00000 0.00005 -0.00009 -0.00004 -1.25282 D5 -2.38095 0.00000 0.00017 -0.00028 -0.00011 -2.38106 D6 0.75638 0.00000 0.00013 0.00001 0.00013 0.75651 D7 0.76943 0.00000 0.00004 0.00054 0.00058 0.77001 D8 2.91436 0.00002 0.00030 0.00077 0.00107 2.91543 D9 -1.32866 0.00000 0.00040 0.00041 0.00080 -1.32785 D10 -1.35931 0.00000 0.00002 0.00048 0.00050 -1.35881 D11 0.78562 0.00001 0.00028 0.00071 0.00099 0.78662 D12 2.82579 -0.00001 0.00038 0.00035 0.00072 2.82652 D13 2.90473 0.00000 -0.00007 0.00052 0.00045 2.90518 D14 -1.23353 0.00002 0.00019 0.00075 0.00095 -1.23258 D15 0.80665 0.00000 0.00029 0.00039 0.00067 0.80732 D16 -0.02873 0.00000 -0.00025 0.00030 0.00005 -0.02868 D17 3.11722 0.00000 -0.00020 0.00000 -0.00020 3.11702 D18 3.11722 0.00000 -0.00021 0.00000 -0.00020 3.11702 D19 -0.02001 -0.00001 -0.00016 -0.00029 -0.00045 -0.02046 D20 -0.24168 -0.00001 0.00015 -0.00038 -0.00023 -0.24191 D21 1.89302 -0.00001 0.00009 -0.00036 -0.00027 1.89275 D22 -2.38099 0.00000 0.00017 -0.00027 -0.00010 -2.38109 D23 2.89565 0.00000 0.00010 -0.00009 0.00001 2.89566 D24 -1.25283 0.00000 0.00005 -0.00008 -0.00003 -1.25286 D25 0.75634 0.00000 0.00013 0.00002 0.00014 0.75648 D26 0.76946 0.00000 0.00004 0.00053 0.00057 0.77003 D27 2.91439 0.00002 0.00030 0.00076 0.00107 2.91545 D28 -1.32862 0.00000 0.00039 0.00040 0.00079 -1.32783 D29 -1.35926 0.00000 0.00002 0.00046 0.00048 -1.35878 D30 0.78566 0.00001 0.00028 0.00070 0.00098 0.78665 D31 2.82584 -0.00001 0.00038 0.00033 0.00071 2.82655 D32 2.90477 0.00000 -0.00007 0.00050 0.00043 2.90521 D33 -1.23349 0.00002 0.00019 0.00074 0.00093 -1.23255 D34 0.80669 0.00000 0.00029 0.00038 0.00066 0.80735 D35 -1.05477 0.00001 -0.00013 -0.00064 -0.00077 -1.05554 D36 3.08835 -0.00001 -0.00043 -0.00087 -0.00130 3.08705 D37 1.04465 0.00000 -0.00046 -0.00075 -0.00120 1.04344 D38 3.08835 -0.00001 -0.00043 -0.00087 -0.00130 3.08705 D39 0.94829 -0.00003 -0.00074 -0.00110 -0.00184 0.94645 D40 -1.09541 -0.00002 -0.00076 -0.00098 -0.00174 -1.09716 D41 1.04464 0.00000 -0.00046 -0.00075 -0.00120 1.04344 D42 -1.09542 -0.00002 -0.00076 -0.00098 -0.00174 -1.09716 D43 -3.13912 -0.00001 -0.00079 -0.00085 -0.00164 -3.14077 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-2.515384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498304 -0.045487 -0.119714 2 6 0 -0.665780 -1.303650 -0.061331 3 6 0 0.665634 -1.303736 0.061112 4 6 0 1.498307 -0.045677 0.119627 5 6 0 0.700326 1.194605 -0.314453 6 6 0 -0.700171 1.194665 0.314458 7 1 0 -1.882919 0.092556 -1.143120 8 1 0 -2.389371 -0.161486 0.513018 9 1 0 -1.198854 -2.252245 -0.120144 10 1 0 1.198595 -2.252402 0.119825 11 1 0 1.882911 0.092232 1.143055 12 1 0 2.389375 -0.161723 -0.513094 13 1 0 1.245135 2.108166 -0.046251 14 1 0 0.601872 1.195081 -1.409051 15 1 0 -1.244870 2.108312 0.046326 16 1 0 -0.601715 1.195049 1.409056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509794 0.000000 3 C 2.509685 1.337033 0.000000 4 C 3.006154 2.509684 1.509795 0.000000 5 C 2.531744 2.858600 2.526650 1.537367 0.000000 6 C 1.537368 2.526653 2.858604 2.531741 1.535226 7 H 1.101973 2.145014 3.145621 3.611970 2.928200 8 H 1.099002 2.145968 3.292721 3.909246 3.474178 9 H 2.226983 1.089707 2.099724 3.493009 3.940231 10 H 3.493010 2.099724 1.089707 2.226984 3.509804 11 H 3.611948 3.145609 2.145015 1.101973 2.176709 12 H 3.909259 3.292728 2.145970 1.099001 2.175309 13 H 3.488563 3.910538 3.462430 2.175006 1.096970 14 H 2.759011 3.109171 2.899919 2.163315 1.099017 15 H 2.175005 3.462429 3.910539 3.488562 2.179176 16 H 2.163316 2.899937 3.109188 2.759007 2.160045 6 7 8 9 10 6 C 0.000000 7 H 2.176711 0.000000 8 H 2.175309 1.750378 0.000000 9 H 3.509809 2.648116 2.487870 0.000000 10 H 3.940236 4.073031 4.171334 2.409429 0.000000 11 H 2.928181 4.405459 4.325934 4.073024 2.648130 12 H 3.474180 4.325978 4.887670 4.171341 2.487866 13 H 2.179176 3.879500 4.321311 4.999172 4.363977 14 H 2.160046 2.731385 3.805543 4.097311 3.818203 15 H 1.096970 2.425935 2.584505 4.363976 4.999174 16 H 1.099017 3.061139 2.416357 3.818228 4.097334 11 12 13 14 15 11 H 0.000000 12 H 1.750379 0.000000 13 H 2.425942 2.584496 0.000000 14 H 3.061140 2.416366 1.762026 0.000000 15 H 3.879485 4.321313 2.491725 2.522413 0.000000 16 H 2.731360 3.805536 2.522410 3.064367 1.762025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.498995 0.047931 0.110702 2 6 0 -0.666058 1.306039 0.057242 3 6 0 0.666065 1.306036 -0.057237 4 6 0 1.498994 0.047923 -0.110715 5 6 0 0.698353 -1.192290 0.318642 6 6 0 -0.698358 -1.192291 -0.318633 7 1 0 -1.889731 -0.090041 1.131796 8 1 0 -2.386254 0.163957 -0.527353 9 1 0 -1.199414 2.254671 0.112823 10 1 0 1.199427 2.254666 -0.112804 11 1 0 1.889702 -0.090057 -1.131818 12 1 0 2.386269 0.163941 0.527318 13 1 0 1.244699 -2.105897 0.053744 14 1 0 0.593355 -1.192710 1.412631 15 1 0 -1.244708 -2.105891 -0.053722 16 1 0 -0.593358 -1.192730 -1.412622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7146314 4.5247038 2.5411695 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1476117842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_hexene_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.648294961 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0103 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 0.000018593 -0.000009884 0.000016188 2 6 0.000005391 0.000002126 0.000004639 3 6 -0.000005344 0.000002305 -0.000004652 4 6 -0.000018867 -0.000009868 -0.000016015 5 6 -0.000010074 -0.000007147 0.000038706 6 6 0.000010004 -0.000007062 -0.000038664 7 1 0.000002118 -0.000000561 -0.000002375 8 1 -0.000005317 0.000003163 -0.000010592 9 1 -0.000003653 0.000005104 0.000001683 10 1 0.000003670 0.000005096 -0.000001599 11 1 -0.000001937 -0.000000585 0.000002238 12 1 0.000005364 0.000003080 0.000010435 13 1 0.000004620 0.000003433 -0.000015795 14 1 -0.000002756 0.000003753 0.000000805 15 1 -0.000004597 0.000003409 0.000015807 16 1 0.000002784 0.000003639 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038706 RMS 0.000011023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020439 RMS 0.000004366 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.86D-07 DEPred=-2.52D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.67D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00521 0.00771 0.01335 0.01521 0.01935 Eigenvalues --- 0.03152 0.03247 0.04334 0.04537 0.05069 Eigenvalues --- 0.05535 0.05898 0.06262 0.07639 0.08159 Eigenvalues --- 0.08266 0.09497 0.09519 0.09620 0.11848 Eigenvalues --- 0.12253 0.15666 0.16000 0.18741 0.19216 Eigenvalues --- 0.21973 0.29163 0.29589 0.30121 0.31108 Eigenvalues --- 0.31130 0.31275 0.31354 0.31395 0.31480 Eigenvalues --- 0.32470 0.32713 0.33293 0.33548 0.33891 Eigenvalues --- 0.34372 0.56043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12609 -0.12306 -0.00759 0.00456 Iteration 1 RMS(Cart)= 0.00014355 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85310 -0.00001 -0.00003 -0.00002 -0.00005 2.85305 R2 2.90520 -0.00001 -0.00001 -0.00002 -0.00003 2.90517 R3 2.08243 0.00000 0.00005 -0.00003 0.00002 2.08244 R4 2.07681 0.00000 0.00003 -0.00003 0.00000 2.07681 R5 2.52663 -0.00001 0.00001 -0.00003 -0.00001 2.52661 R6 2.05925 0.00000 0.00002 -0.00002 -0.00001 2.05924 R7 2.85310 -0.00001 -0.00003 -0.00002 -0.00005 2.85305 R8 2.05925 0.00000 0.00002 -0.00002 -0.00001 2.05924 R9 2.90520 -0.00001 -0.00001 -0.00002 -0.00003 2.90517 R10 2.08243 0.00000 0.00005 -0.00003 0.00002 2.08244 R11 2.07681 0.00000 0.00003 -0.00003 0.00000 2.07681 R12 2.90116 -0.00002 -0.00001 -0.00007 -0.00009 2.90107 R13 2.07297 0.00000 0.00002 -0.00001 0.00000 2.07298 R14 2.07684 0.00000 0.00006 -0.00004 0.00002 2.07686 R15 2.07297 0.00000 0.00002 -0.00001 0.00000 2.07298 R16 2.07684 0.00000 0.00006 -0.00004 0.00002 2.07686 A1 1.95523 0.00000 0.00002 0.00000 0.00002 1.95525 A2 1.91003 0.00000 0.00001 -0.00004 -0.00004 1.90999 A3 1.91438 0.00000 0.00000 0.00006 0.00006 1.91445 A4 1.92029 0.00000 -0.00003 -0.00001 -0.00004 1.92026 A5 1.92141 0.00000 0.00000 0.00004 0.00004 1.92145 A6 1.83892 0.00000 0.00001 -0.00005 -0.00005 1.83887 A7 2.15639 0.00000 -0.00001 -0.00002 -0.00003 2.15636 A8 2.04158 0.00000 -0.00002 -0.00001 -0.00003 2.04155 A9 2.08521 0.00001 0.00003 0.00003 0.00006 2.08527 A10 2.15639 0.00000 -0.00001 -0.00002 -0.00003 2.15636 A11 2.08521 0.00001 0.00003 0.00003 0.00006 2.08527 A12 2.04158 0.00000 -0.00002 -0.00001 -0.00003 2.04155 A13 1.95523 0.00000 0.00002 0.00000 0.00002 1.95524 A14 1.91003 0.00000 0.00001 -0.00004 -0.00004 1.90999 A15 1.91438 0.00000 0.00000 0.00006 0.00006 1.91445 A16 1.92029 0.00000 -0.00003 -0.00001 -0.00004 1.92025 A17 1.92142 0.00000 0.00000 0.00004 0.00004 1.92145 A18 1.83892 0.00000 0.00001 -0.00005 -0.00005 1.83887 A19 1.93678 0.00000 -0.00001 -0.00004 -0.00005 1.93673 A20 1.92309 0.00000 0.00006 0.00002 0.00008 1.92317 A21 1.90505 0.00000 -0.00004 0.00003 -0.00001 1.90504 A22 1.93144 0.00000 0.00004 0.00010 0.00014 1.93158 A23 1.90317 0.00000 -0.00001 -0.00006 -0.00006 1.90310 A24 1.86256 -0.00001 -0.00005 -0.00006 -0.00010 1.86245 A25 1.93678 0.00000 -0.00001 -0.00004 -0.00005 1.93674 A26 1.92309 0.00000 0.00006 0.00002 0.00008 1.92317 A27 1.90505 0.00000 -0.00004 0.00003 -0.00001 1.90504 A28 1.93144 0.00000 0.00004 0.00009 0.00014 1.93158 A29 1.90316 0.00000 -0.00001 -0.00006 -0.00006 1.90310 A30 1.86256 -0.00001 -0.00005 -0.00006 -0.00010 1.86245 D1 -0.24189 0.00000 -0.00005 -0.00010 -0.00015 -0.24204 D2 2.89569 0.00000 0.00001 -0.00006 -0.00005 2.89564 D3 1.89279 0.00000 -0.00007 -0.00014 -0.00021 1.89257 D4 -1.25282 0.00000 -0.00001 -0.00011 -0.00011 -1.25294 D5 -2.38106 0.00000 -0.00006 -0.00020 -0.00025 -2.38132 D6 0.75651 0.00000 0.00000 -0.00016 -0.00015 0.75636 D7 0.77001 0.00000 0.00002 0.00010 0.00013 0.77013 D8 2.91543 0.00001 0.00011 0.00022 0.00033 2.91576 D9 -1.32785 0.00000 0.00007 0.00018 0.00024 -1.32761 D10 -1.35881 0.00000 0.00003 0.00017 0.00019 -1.35862 D11 0.78662 0.00001 0.00012 0.00028 0.00039 0.78701 D12 2.82652 0.00000 0.00007 0.00024 0.00031 2.82683 D13 2.90518 0.00000 0.00003 0.00021 0.00025 2.90543 D14 -1.23258 0.00001 0.00012 0.00032 0.00045 -1.23213 D15 0.80732 0.00000 0.00008 0.00029 0.00036 0.80768 D16 -0.02868 0.00000 0.00006 0.00010 0.00016 -0.02852 D17 3.11702 0.00000 0.00000 0.00007 0.00006 3.11709 D18 3.11702 0.00000 0.00000 0.00007 0.00006 3.11709 D19 -0.02046 0.00000 -0.00006 0.00003 -0.00004 -0.02049 D20 -0.24191 0.00000 -0.00005 -0.00009 -0.00014 -0.24205 D21 1.89275 0.00000 -0.00007 -0.00014 -0.00020 1.89255 D22 -2.38109 0.00000 -0.00006 -0.00019 -0.00024 -2.38133 D23 2.89566 0.00000 0.00001 -0.00006 -0.00004 2.89562 D24 -1.25286 0.00000 -0.00001 -0.00010 -0.00010 -1.25296 D25 0.75648 0.00000 0.00000 -0.00015 -0.00015 0.75634 D26 0.77003 0.00000 0.00002 0.00010 0.00012 0.77015 D27 2.91545 0.00001 0.00011 0.00021 0.00032 2.91578 D28 -1.32783 0.00000 0.00007 0.00017 0.00024 -1.32759 D29 -1.35878 0.00000 0.00002 0.00016 0.00018 -1.35860 D30 0.78665 0.00001 0.00011 0.00027 0.00038 0.78703 D31 2.82655 0.00000 0.00007 0.00023 0.00030 2.82685 D32 2.90521 0.00000 0.00003 0.00020 0.00024 2.90544 D33 -1.23255 0.00001 0.00012 0.00032 0.00044 -1.23212 D34 0.80735 0.00000 0.00008 0.00028 0.00035 0.80770 D35 -1.05554 0.00001 0.00000 -0.00009 -0.00010 -1.05564 D36 3.08705 0.00000 -0.00010 -0.00016 -0.00027 3.08678 D37 1.04344 0.00000 -0.00006 -0.00012 -0.00018 1.04326 D38 3.08705 0.00000 -0.00010 -0.00016 -0.00027 3.08678 D39 0.94645 -0.00001 -0.00020 -0.00023 -0.00043 0.94602 D40 -1.09716 0.00000 -0.00017 -0.00019 -0.00035 -1.09751 D41 1.04344 0.00000 -0.00006 -0.00012 -0.00018 1.04326 D42 -1.09716 0.00000 -0.00017 -0.00018 -0.00035 -1.09751 D43 -3.14077 0.00000 -0.00013 -0.00014 -0.00027 -3.14103 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.661911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5374 -DE/DX = 0.0 ! ! R3 R(1,7) 1.102 -DE/DX = 0.0 ! ! R4 R(1,8) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5098 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5374 -DE/DX = 0.0 ! ! R10 R(4,11) 1.102 -DE/DX = 0.0 ! ! R11 R(4,12) 1.099 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5352 -DE/DX = 0.0 ! ! R13 R(5,13) 1.097 -DE/DX = 0.0 ! ! R14 R(5,14) 1.099 -DE/DX = 0.0 ! ! R15 R(6,15) 1.097 -DE/DX = 0.0 ! ! R16 R(6,16) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0265 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4364 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.686 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0246 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.089 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.3623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.552 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.9741 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.4735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5519 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.4735 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.9742 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0263 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.4364 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.6861 -DE/DX = 0.0 ! ! A16 A(5,4,11) 110.0245 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.0891 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.3624 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9694 -DE/DX = 0.0 ! ! A20 A(4,5,13) 110.1847 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.1514 -DE/DX = 0.0 ! ! A22 A(6,5,13) 110.6632 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.0434 -DE/DX = 0.0 ! ! A24 A(13,5,14) 106.7168 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.9696 -DE/DX = 0.0 ! ! A26 A(1,6,15) 110.1847 -DE/DX = 0.0 ! ! A27 A(1,6,16) 109.1515 -DE/DX = 0.0 ! ! A28 A(5,6,15) 110.6632 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.0433 -DE/DX = 0.0 ! ! A30 A(15,6,16) 106.7167 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.8591 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 165.9107 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 108.4487 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -71.7815 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -136.4248 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 43.345 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 44.1181 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 167.0419 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -76.0804 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.8539 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 45.0699 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 161.9476 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 166.4545 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -70.6217 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 46.256 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.6435 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 178.5923 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 178.5922 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) -1.172 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -13.8606 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 108.4469 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -136.4264 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 165.9091 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) -71.7834 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) 43.3433 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 44.1195 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) 167.0433 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -76.0789 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -77.8523 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 45.0715 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) 161.9493 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 166.4561 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -70.6202 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 46.2576 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -60.478 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) 176.8748 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 59.7848 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) 176.8749 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) 54.2277 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) -62.8624 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 59.7847 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -62.8625 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -179.9526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498304 -0.045487 -0.119714 2 6 0 -0.665780 -1.303650 -0.061331 3 6 0 0.665634 -1.303736 0.061112 4 6 0 1.498307 -0.045677 0.119627 5 6 0 0.700326 1.194605 -0.314453 6 6 0 -0.700171 1.194665 0.314458 7 1 0 -1.882919 0.092556 -1.143120 8 1 0 -2.389371 -0.161486 0.513018 9 1 0 -1.198854 -2.252245 -0.120144 10 1 0 1.198595 -2.252402 0.119825 11 1 0 1.882911 0.092232 1.143055 12 1 0 2.389375 -0.161723 -0.513094 13 1 0 1.245135 2.108166 -0.046251 14 1 0 0.601872 1.195081 -1.409051 15 1 0 -1.244870 2.108312 0.046326 16 1 0 -0.601715 1.195049 1.409056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509794 0.000000 3 C 2.509685 1.337033 0.000000 4 C 3.006154 2.509684 1.509795 0.000000 5 C 2.531744 2.858600 2.526650 1.537367 0.000000 6 C 1.537368 2.526653 2.858604 2.531741 1.535226 7 H 1.101973 2.145014 3.145621 3.611970 2.928200 8 H 1.099002 2.145968 3.292721 3.909246 3.474178 9 H 2.226983 1.089707 2.099724 3.493009 3.940231 10 H 3.493010 2.099724 1.089707 2.226984 3.509804 11 H 3.611948 3.145609 2.145015 1.101973 2.176709 12 H 3.909259 3.292728 2.145970 1.099001 2.175309 13 H 3.488563 3.910538 3.462430 2.175006 1.096970 14 H 2.759011 3.109171 2.899919 2.163315 1.099017 15 H 2.175005 3.462429 3.910539 3.488562 2.179176 16 H 2.163316 2.899937 3.109188 2.759007 2.160045 6 7 8 9 10 6 C 0.000000 7 H 2.176711 0.000000 8 H 2.175309 1.750378 0.000000 9 H 3.509809 2.648116 2.487870 0.000000 10 H 3.940236 4.073031 4.171334 2.409429 0.000000 11 H 2.928181 4.405459 4.325934 4.073024 2.648130 12 H 3.474180 4.325978 4.887670 4.171341 2.487866 13 H 2.179176 3.879500 4.321311 4.999172 4.363977 14 H 2.160046 2.731385 3.805543 4.097311 3.818203 15 H 1.096970 2.425935 2.584505 4.363976 4.999174 16 H 1.099017 3.061139 2.416357 3.818228 4.097334 11 12 13 14 15 11 H 0.000000 12 H 1.750379 0.000000 13 H 2.425942 2.584496 0.000000 14 H 3.061140 2.416366 1.762026 0.000000 15 H 3.879485 4.321313 2.491725 2.522413 0.000000 16 H 2.731360 3.805536 2.522410 3.064367 1.762025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.498995 0.047931 0.110702 2 6 0 -0.666058 1.306039 0.057242 3 6 0 0.666065 1.306036 -0.057237 4 6 0 1.498994 0.047923 -0.110715 5 6 0 0.698353 -1.192290 0.318642 6 6 0 -0.698358 -1.192291 -0.318633 7 1 0 -1.889731 -0.090041 1.131796 8 1 0 -2.386254 0.163957 -0.527353 9 1 0 -1.199414 2.254671 0.112823 10 1 0 1.199427 2.254666 -0.112804 11 1 0 1.889702 -0.090057 -1.131818 12 1 0 2.386269 0.163941 0.527318 13 1 0 1.244699 -2.105897 0.053744 14 1 0 0.593355 -1.192710 1.412631 15 1 0 -1.244708 -2.105891 -0.053722 16 1 0 -0.593358 -1.192730 -1.412622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7146314 4.5247038 2.5411695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17978 -10.17978 -10.17648 -10.17627 -10.17486 Alpha occ. eigenvalues -- -10.17400 -0.82295 -0.73364 -0.73187 -0.61243 Alpha occ. eigenvalues -- -0.59194 -0.50408 -0.48521 -0.44102 -0.41972 Alpha occ. eigenvalues -- -0.39997 -0.38136 -0.37413 -0.37190 -0.32252 Alpha occ. eigenvalues -- -0.31087 -0.29925 -0.23347 Alpha virt. eigenvalues -- 0.03421 0.09206 0.13074 0.13693 0.14143 Alpha virt. eigenvalues -- 0.16816 0.16905 0.17223 0.18764 0.19572 Alpha virt. eigenvalues -- 0.20071 0.24039 0.24092 0.26092 0.26507 Alpha virt. eigenvalues -- 0.34507 0.44053 0.50300 0.52590 0.54490 Alpha virt. eigenvalues -- 0.56740 0.58104 0.59615 0.62308 0.63186 Alpha virt. eigenvalues -- 0.65801 0.67598 0.67859 0.72320 0.73305 Alpha virt. eigenvalues -- 0.78614 0.81896 0.83201 0.85707 0.86073 Alpha virt. eigenvalues -- 0.87098 0.89933 0.90830 0.91598 0.93446 Alpha virt. eigenvalues -- 0.95816 0.96277 0.96779 1.00718 1.10242 Alpha virt. eigenvalues -- 1.12368 1.19895 1.27326 1.43155 1.43580 Alpha virt. eigenvalues -- 1.47199 1.53263 1.63014 1.64306 1.70024 Alpha virt. eigenvalues -- 1.73182 1.82052 1.85107 1.90260 1.91593 Alpha virt. eigenvalues -- 1.94216 1.95879 1.97514 2.02499 2.10804 Alpha virt. eigenvalues -- 2.14653 2.17238 2.18103 2.28857 2.35822 Alpha virt. eigenvalues -- 2.36001 2.39012 2.40678 2.48368 2.52716 Alpha virt. eigenvalues -- 2.56654 2.58072 2.68210 2.69272 2.88628 Alpha virt. eigenvalues -- 3.01652 4.11989 4.19893 4.22276 4.41230 Alpha virt. eigenvalues -- 4.47965 4.59022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036135 0.376715 -0.035357 -0.029264 -0.038588 0.373824 2 C 0.376715 4.848940 0.713909 -0.035357 -0.014374 -0.038257 3 C -0.035357 0.713909 4.848942 0.376714 -0.038257 -0.014374 4 C -0.029264 -0.035357 0.376714 5.036135 0.373825 -0.038588 5 C -0.038588 -0.014374 -0.038257 0.373825 4.996683 0.376849 6 C 0.373824 -0.038257 -0.014374 -0.038588 0.376849 4.996685 7 H 0.361198 -0.034894 -0.003088 0.001104 -0.005592 -0.031848 8 H 0.368106 -0.034239 0.001900 0.000156 0.005283 -0.034529 9 H -0.055107 0.361032 -0.040036 0.006579 -0.000158 0.004606 10 H 0.006579 -0.040036 0.361032 -0.055107 0.004605 -0.000158 11 H 0.001105 -0.003088 -0.034894 0.361198 -0.031848 -0.005592 12 H 0.000156 0.001901 -0.034239 0.368106 -0.034529 0.005283 13 H 0.004585 0.000445 0.004197 -0.032383 0.368714 -0.033792 14 H -0.003842 0.000806 -0.002190 -0.039931 0.377950 -0.043686 15 H -0.032383 0.004197 0.000445 0.004585 -0.033792 0.368714 16 H -0.039930 -0.002189 0.000806 -0.003842 -0.043686 0.377950 7 8 9 10 11 12 1 C 0.361198 0.368106 -0.055107 0.006579 0.001105 0.000156 2 C -0.034894 -0.034239 0.361032 -0.040036 -0.003088 0.001901 3 C -0.003088 0.001900 -0.040036 0.361032 -0.034894 -0.034239 4 C 0.001104 0.000156 0.006579 -0.055107 0.361198 0.368106 5 C -0.005592 0.005283 -0.000158 0.004605 -0.031848 -0.034529 6 C -0.031848 -0.034529 0.004606 -0.000158 -0.005592 0.005283 7 H 0.606907 -0.040501 0.001335 -0.000204 -0.000058 0.000088 8 H -0.040501 0.605470 -0.003234 -0.000155 0.000088 -0.000005 9 H 0.001335 -0.003234 0.618475 -0.009903 -0.000204 -0.000155 10 H -0.000204 -0.000155 -0.009903 0.618475 0.001335 -0.003234 11 H -0.000058 0.000088 -0.000204 0.001335 0.606907 -0.040501 12 H 0.000088 -0.000005 -0.000155 -0.003234 -0.040501 0.605470 13 H -0.000140 -0.000140 0.000010 -0.000142 -0.005359 -0.000923 14 H 0.003189 0.000075 -0.000068 -0.000048 0.005587 -0.005944 15 H -0.005359 -0.000922 -0.000142 0.000010 -0.000140 -0.000140 16 H 0.005587 -0.005944 -0.000048 -0.000068 0.003189 0.000075 13 14 15 16 1 C 0.004585 -0.003842 -0.032383 -0.039930 2 C 0.000445 0.000806 0.004197 -0.002189 3 C 0.004197 -0.002190 0.000445 0.000806 4 C -0.032383 -0.039931 0.004585 -0.003842 5 C 0.368714 0.377950 -0.033792 -0.043686 6 C -0.033792 -0.043686 0.368714 0.377950 7 H -0.000140 0.003189 -0.005359 0.005587 8 H -0.000140 0.000075 -0.000922 -0.005944 9 H 0.000010 -0.000068 -0.000142 -0.000048 10 H -0.000142 -0.000048 0.000010 -0.000068 11 H -0.005359 0.005587 -0.000140 0.003189 12 H -0.000923 -0.005944 -0.000140 0.000075 13 H 0.609725 -0.037239 -0.003201 -0.003693 14 H -0.037239 0.607734 -0.003693 0.005992 15 H -0.003201 -0.003693 0.609725 -0.037239 16 H -0.003693 0.005992 -0.037239 0.607734 Mulliken charges: 1 1 C -0.293930 2 C -0.105510 3 C -0.105511 4 C -0.293930 5 C -0.263086 6 C -0.263086 7 H 0.142276 8 H 0.138591 9 H 0.117018 10 H 0.117018 11 H 0.142276 12 H 0.138591 13 H 0.129336 14 H 0.135305 15 H 0.129336 16 H 0.135305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013063 2 C 0.011509 3 C 0.011507 4 C -0.013063 5 C 0.001555 6 C 0.001555 Electronic spatial extent (au): = 553.4775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2278 Z= 0.0000 Tot= 0.2278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7087 YY= -37.7136 ZZ= -38.8717 XY= 0.0000 XZ= -0.2509 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0560 YY= 0.0511 ZZ= -1.1071 XY= 0.0000 XZ= -0.2509 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1470 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5220 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.2383 YYZ= 0.0000 XYZ= 0.2358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.6134 YYYY= -320.9470 ZZZZ= -78.1967 XXXY= 0.0000 XXXZ= 2.0053 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -1.1121 ZZZY= 0.0000 XXYY= -109.5839 XXZZ= -70.0224 YYZZ= -72.7836 XXYZ= 0.0000 YYXZ= -1.5257 ZZXY= 0.0000 N-N= 2.361476117842D+02 E-N=-1.014540090729D+03 KE= 2.322647890301D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RB3LYP|6-31G(d)|C6H10|AMS111|29- Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Hexene Product Opt 631G(d)||0,1|C,-1.49830438,-0.0454871766,-0.1197141735|C,-0.665780128 9,-1.3036497677,-0.0613311501|C,0.6656344002,-1.3037360993,0.061112327 4|C,1.498307042,-0.0456772627,0.1196269993|C,0.7003259778,1.1946048238 ,-0.3144527595|C,-0.7001708411,1.1946651684,0.3144577431|H,-1.88291859 6,0.092556127,-1.1431199595|H,-2.3893706515,-0.1614857763,0.5130181351 |H,-1.1988543561,-2.2522452933,-0.1201442458|H,1.1985950972,-2.2524015 913,0.1198246857|H,1.8829106509,0.0922316955,1.1430550841|H,2.38937497 8,-0.1617229696,-0.5130936317|H,1.2451347918,2.1081655101,-0.046250585 |H,0.6018721571,1.1950811979,-1.4090507294|H,-1.244869958,2.1083118921 ,0.0463256652|H,-0.6017151833,1.1950485219,1.4090555944||Version=EM64W -G09RevD.01|State=1-A|HF=-234.648295|RMSD=7.662e-009|RMSF=1.102e-005|D ipole=0.0000026,0.0896136,0.0000048|Quadrupole=0.7828251,0.0379621,-0. 8207872,-0.0000527,0.1961585,0.0000399|PG=C01 [X(C6H10)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 8 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:40:23 2013.