Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\CO PE ANTI\react_anti2 DFT analysis 2nd try.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95655 0.21841 -0.14633 H -3.87293 -0.27582 -0.40731 H -2.97599 1.29286 -0.154 C -1.86997 -0.45404 0.16913 C -0.54383 0.17029 0.52719 H -1.88974 -1.53082 0.16586 C 0.54392 -0.16931 -0.52767 H -0.64943 1.2473 0.60205 H -0.20987 -0.19671 1.49272 H 0.64905 -1.24634 -0.60303 H 0.21032 0.19839 -1.49305 C 1.87037 0.45411 -0.16905 C 2.95615 -0.21941 0.14666 H 1.89077 1.53085 -0.16522 H 3.87291 0.27379 0.40827 H 2.9744 -1.29388 0.15411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.5089 estimate D2E/DX2 ! ! R5 R(4,6) 1.077 estimate D2E/DX2 ! ! R6 R(5,7) 1.5528 estimate D2E/DX2 ! ! R7 R(5,8) 1.0848 estimate D2E/DX2 ! ! R8 R(5,9) 1.0856 estimate D2E/DX2 ! ! R9 R(7,10) 1.0848 estimate D2E/DX2 ! ! R10 R(7,11) 1.0856 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3073 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8587 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8337 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.8238 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.6657 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5029 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.3444 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.9766 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.9722 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4029 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.3466 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.7113 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.404 estimate D2E/DX2 ! ! A14 A(5,7,11) 108.3468 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.3457 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7157 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9703 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9719 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8066 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.505 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6804 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8659 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.825 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3089 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.1089 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1605 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.0752 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9765 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -114.6886 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 6.7482 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 125.2064 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 64.2989 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -174.2642 estimate D2E/DX2 ! ! D10 D(6,4,5,9) -55.8061 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -58.191 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 58.9838 estimate D2E/DX2 ! ! D13 D(4,5,7,12) -179.955 estimate D2E/DX2 ! ! D14 D(8,5,7,10) -179.9615 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -62.7867 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 58.2744 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 62.8697 estimate D2E/DX2 ! ! D18 D(9,5,7,11) -179.9555 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -58.8943 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 114.6604 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -64.3009 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -6.7743 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 174.2644 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -125.2338 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.8049 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.0967 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.0735 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1757 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9945 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956546 0.218414 -0.146331 2 1 0 -3.872931 -0.275824 -0.407309 3 1 0 -2.975985 1.292864 -0.153999 4 6 0 -1.869973 -0.454036 0.169127 5 6 0 -0.543833 0.170289 0.527191 6 1 0 -1.889744 -1.530815 0.165863 7 6 0 0.543915 -0.169311 -0.527665 8 1 0 -0.649430 1.247305 0.602053 9 1 0 -0.209874 -0.196710 1.492717 10 1 0 0.649047 -1.246339 -0.603033 11 1 0 0.210317 0.198387 -1.493049 12 6 0 1.870372 0.454111 -0.169050 13 6 0 2.956151 -0.219406 0.146661 14 1 0 1.890774 1.530853 -0.165218 15 1 0 3.872908 0.273791 0.408268 16 1 0 2.974403 -1.293879 0.154109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074653 1.824681 0.000000 4 C 1.316185 2.091860 2.092686 0.000000 5 C 2.505420 3.486432 2.763976 1.508854 0.000000 6 H 2.072519 2.415897 3.042268 1.076966 2.199043 7 C 3.542453 4.419770 3.829789 2.528526 1.552818 8 H 2.634668 3.705360 2.446742 2.138156 1.084767 9 H 3.225370 4.127269 3.547094 2.138700 1.085568 10 H 3.918466 4.629092 4.448600 2.751261 2.169609 11 H 3.441376 4.251662 3.625391 2.741550 2.156594 12 C 4.832722 5.794403 4.918426 3.863842 2.528574 13 C 5.936119 6.851746 6.129241 4.831876 3.542110 14 H 5.021888 6.045080 4.872588 4.265536 2.873652 15 H 6.852159 7.808026 6.947086 5.793756 4.419554 16 H 6.128087 6.945330 6.495636 4.916660 3.828963 6 7 8 9 10 6 H 0.000000 7 C 2.873564 0.000000 8 H 3.073531 2.169594 0.000000 9 H 2.522369 2.156593 1.752618 0.000000 10 H 2.667881 1.084768 3.058846 2.496325 0.000000 11 H 3.186281 1.085567 2.495766 3.040964 1.752667 12 C 4.265041 1.508890 2.751937 2.740887 2.138108 13 C 5.020245 2.505216 3.919035 3.440362 2.634267 14 H 4.876038 2.199081 2.668660 3.185270 3.073494 15 H 6.043470 3.486332 4.629992 4.250472 3.704971 16 H 4.869929 2.763465 4.448645 3.624262 2.445977 11 12 13 14 15 11 H 0.000000 12 C 2.138726 0.000000 13 C 3.225337 1.316136 0.000000 14 H 2.522407 1.076942 2.072608 0.000000 15 H 4.127380 2.091881 1.073372 2.416185 0.000000 16 H 3.546851 2.092555 1.074654 3.042258 1.824691 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 -2.956546 -0.218414 0.146331 2 1 0 -3.872931 0.275824 0.407309 3 1 0 -2.975985 -1.292864 0.153999 4 6 0 -1.869973 0.454036 -0.169127 5 6 0 -0.543833 -0.170289 -0.527191 6 1 0 -1.889744 1.530815 -0.165863 7 6 0 0.543915 0.169311 0.527665 8 1 0 -0.649430 -1.247305 -0.602053 9 1 0 -0.209874 0.196710 -1.492717 10 1 0 0.649047 1.246339 0.603033 11 1 0 0.210317 -0.198387 1.493049 12 6 0 1.870372 -0.454111 0.169050 13 6 0 2.956151 0.219406 -0.146661 14 1 0 1.890774 -1.530853 0.165218 15 1 0 3.872908 -0.273791 -0.408268 16 1 0 2.974403 1.293879 -0.154109 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9058451 1.3638575 1.3466388 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 213.0951086243 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= 3.44D-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) = -234.609550629 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** 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 -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47882 -0.46002 -0.44104 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35148 -0.34129 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16311 0.19169 0.19234 Alpha virt. eigenvalues -- 0.19681 0.20900 0.24098 0.29673 0.31580 Alpha virt. eigenvalues -- 0.37758 0.38180 0.48663 0.50989 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54911 0.58119 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67157 0.68468 0.69643 0.70104 Alpha virt. eigenvalues -- 0.75215 0.76898 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90951 0.91331 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00199 1.11372 Alpha virt. eigenvalues -- 1.18441 1.19740 1.31243 1.32493 1.34808 Alpha virt. eigenvalues -- 1.37438 1.47140 1.49154 1.60031 1.61919 Alpha virt. eigenvalues -- 1.68264 1.71867 1.75975 1.84561 1.91062 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00597 2.00714 2.02947 Alpha virt. eigenvalues -- 2.10827 2.14552 2.21391 2.25218 2.26405 Alpha virt. eigenvalues -- 2.37026 2.38050 2.43404 2.47892 2.51595 Alpha virt. eigenvalues -- 2.61158 2.64063 2.79178 2.80634 2.87306 Alpha virt. eigenvalues -- 2.94875 4.11923 4.14380 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993777 0.366693 0.370522 0.696082 -0.032586 -0.049089 2 H 0.366693 0.570559 -0.045752 -0.024929 0.005339 -0.008992 3 H 0.370522 -0.045752 0.575940 -0.035488 -0.013599 0.006651 4 C 0.696082 -0.024929 -0.035488 4.758315 0.389240 0.368934 5 C -0.032586 0.005339 -0.013599 0.389240 5.051621 -0.057389 6 H -0.049089 -0.008992 0.006651 0.368934 -0.057389 0.610606 7 C -0.002423 -0.000113 0.000233 -0.043179 0.355113 -0.001894 8 H -0.007215 0.000047 0.007232 -0.037322 0.369309 0.005549 9 H 0.001486 -0.000224 0.000173 -0.031324 0.364690 -0.002381 10 H 0.000078 0.000005 0.000025 -0.002164 -0.038321 0.003958 11 H 0.002025 -0.000066 0.000100 0.000363 -0.043112 -0.000183 12 C -0.000024 0.000002 -0.000013 0.004245 -0.043186 0.000007 13 C -0.000002 0.000000 0.000000 -0.000024 -0.002437 0.000001 14 H 0.000001 0.000000 0.000000 0.000007 -0.001886 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000113 0.000000 16 H 0.000000 0.000000 0.000000 -0.000013 0.000234 0.000000 7 8 9 10 11 12 1 C -0.002423 -0.007215 0.001486 0.000078 0.002025 -0.000024 2 H -0.000113 0.000047 -0.000224 0.000005 -0.000066 0.000002 3 H 0.000233 0.007232 0.000173 0.000025 0.000100 -0.000013 4 C -0.043179 -0.037322 -0.031324 -0.002164 0.000363 0.004245 5 C 0.355113 0.369309 0.364690 -0.038321 -0.043112 -0.043186 6 H -0.001894 0.005549 -0.002381 0.003958 -0.000183 0.000007 7 C 5.051657 -0.038298 -0.043139 0.369334 0.364676 0.389202 8 H -0.038298 0.594867 -0.035785 0.005538 -0.004721 -0.002158 9 H -0.043139 -0.035785 0.592111 -0.004707 0.006382 0.000365 10 H 0.369334 0.005538 -0.004707 0.594853 -0.035778 -0.037337 11 H 0.364676 -0.004721 0.006382 -0.035778 0.592122 -0.031325 12 C 0.389202 -0.002158 0.000365 -0.037337 -0.031325 4.758337 13 C -0.032578 0.000078 0.002032 -0.007219 0.001490 0.696111 14 H -0.057382 0.003950 -0.000183 0.005549 -0.002380 0.368935 15 H 0.005340 0.000005 -0.000066 0.000047 -0.000224 -0.024943 16 H -0.013612 0.000025 0.000101 0.007239 0.000174 -0.035489 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000024 0.000007 0.000002 -0.000013 5 C -0.002437 -0.001886 -0.000113 0.000234 6 H 0.000001 0.000006 0.000000 0.000000 7 C -0.032578 -0.057382 0.005340 -0.013612 8 H 0.000078 0.003950 0.000005 0.000025 9 H 0.002032 -0.000183 -0.000066 0.000101 10 H -0.007219 0.005549 0.000047 0.007239 11 H 0.001490 -0.002380 -0.000224 0.000174 12 C 0.696111 0.368935 -0.024943 -0.035489 13 C 4.993741 -0.049090 0.366700 0.370520 14 H -0.049090 0.610584 -0.008986 0.006651 15 H 0.366700 -0.008986 0.570555 -0.045749 16 H 0.370520 0.006651 -0.045749 0.575948 Mulliken charges: 1 1 C -0.339324 2 H 0.137430 3 H 0.133974 4 C -0.042746 5 C -0.302916 6 H 0.124218 7 C -0.302938 8 H 0.138898 9 H 0.150469 10 H 0.138899 11 H 0.150458 12 C -0.042730 13 C -0.339321 14 H 0.124225 15 H 0.137431 16 H 0.133972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067920 4 C 0.081472 5 C -0.013548 7 C -0.013581 12 C 0.081495 13 C -0.067918 Electronic spatial extent (au): = 908.1913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4345 YY= -35.6269 ZZ= -40.3326 XY= -0.1197 XZ= -1.2070 YZ= -0.2618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3032 YY= 2.5044 ZZ= -2.2013 XY= -0.1197 XZ= -1.2070 YZ= -0.2618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= -0.0001 ZZZ= 0.0002 XYY= -0.0010 XXY= -0.0002 XXZ= -0.0066 XZZ= 0.0028 YZZ= -0.0015 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9749 YYYY= -98.7742 ZZZZ= -86.3339 XXXY= -6.2973 XXXZ= -27.8190 YYYX= 0.9419 YYYZ= -0.2325 ZZZX= 0.1000 ZZZY= -1.1447 XXYY= -182.6323 XXZZ= -209.6642 YYZZ= -33.1640 XXYZ= 1.1604 YYXZ= -0.2602 ZZXY= -0.1616 N-N= 2.130951086243D+02 E-N=-9.683906422741D+02 KE= 2.325011435358D+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 -0.010317316 0.004716224 -0.002941255 2 1 -0.008665221 -0.004424286 -0.002531768 3 1 -0.000121714 0.010011412 0.000022650 4 6 0.018939521 0.001577468 0.007190963 5 6 -0.003600622 -0.008484941 -0.012513651 6 1 -0.000402188 -0.010221840 -0.000323478 7 6 0.003614798 0.008498841 0.012515206 8 1 -0.001001130 0.008109638 0.001375980 9 1 0.002845086 -0.002118186 0.007744950 10 1 0.000991566 -0.008106861 -0.001381295 11 1 -0.002848386 0.002111170 -0.007746792 12 6 -0.019019551 -0.001565354 -0.007193343 13 6 0.010361437 -0.004746487 0.002964616 14 1 0.000425711 0.010234672 0.000314222 15 1 0.008673151 0.004419597 0.002538158 16 1 0.000124860 -0.010011068 -0.000035162 ------------------------------------------------------------------- Cartesian Forces: Max 0.019019551 RMS 0.007192722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022409404 RMS 0.005329969 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03197 0.03197 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27413 0.31462 0.31466 Eigenvalues --- 0.35330 0.35330 0.35424 0.35424 0.36363 Eigenvalues --- 0.36366 0.36648 0.36648 0.36806 0.36807 Eigenvalues --- 0.62892 0.62904 RFO step: Lambda=-4.26299196D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02356790 RMS(Int)= 0.00008708 Iteration 2 RMS(Cart)= 0.00008956 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R2 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R3 2.48723 0.02234 0.00000 0.03529 0.03529 2.52252 R4 2.85132 -0.00052 0.00000 -0.00163 -0.00163 2.84969 R5 2.03517 0.01023 0.00000 0.02780 0.02780 2.06297 R6 2.93440 0.00009 0.00000 0.00032 0.00032 2.93472 R7 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R8 2.05143 0.00848 0.00000 0.02372 0.02372 2.07514 R9 2.04991 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05142 0.00848 0.00000 0.02371 0.02371 2.07514 R11 2.85139 -0.00052 0.00000 -0.00164 -0.00164 2.84975 R12 2.48714 0.02241 0.00000 0.03539 0.03539 2.52252 R13 2.03513 0.01024 0.00000 0.02784 0.02784 2.06297 R14 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.02994 -0.00010 0.00000 -0.00061 -0.00061 2.02934 A2 2.12684 0.00037 0.00000 0.00223 0.00223 2.12907 A3 2.12640 -0.00027 0.00000 -0.00163 -0.00163 2.12477 A4 2.17859 0.00153 0.00000 0.00683 0.00683 2.18541 A5 2.08856 -0.00106 0.00000 -0.00521 -0.00521 2.08335 A6 2.01591 -0.00048 0.00000 -0.00168 -0.00168 2.01423 A7 1.94333 0.00306 0.00000 0.01639 0.01635 1.95968 A8 1.91945 -0.00121 0.00000 -0.00443 -0.00449 1.91496 A9 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A10 1.90944 -0.00024 0.00000 0.00235 0.00232 1.91176 A11 1.89101 -0.00108 0.00000 -0.00503 -0.00504 1.88596 A12 1.87992 -0.00006 0.00000 -0.00954 -0.00956 1.87036 A13 1.90946 -0.00025 0.00000 0.00233 0.00231 1.91177 A14 1.89101 -0.00108 0.00000 -0.00505 -0.00507 1.88594 A15 1.94335 0.00306 0.00000 0.01638 0.01635 1.95969 A16 1.87999 -0.00007 0.00000 -0.00962 -0.00964 1.87036 A17 1.91934 -0.00121 0.00000 -0.00433 -0.00440 1.91494 A18 1.91937 -0.00055 0.00000 -0.00056 -0.00056 1.91881 A19 2.17829 0.00158 0.00000 0.00703 0.00703 2.18532 A20 2.01594 -0.00049 0.00000 -0.00170 -0.00170 2.01424 A21 2.08882 -0.00109 0.00000 -0.00538 -0.00538 2.08343 A22 2.12696 0.00036 0.00000 0.00217 0.00217 2.12913 A23 2.12625 -0.00025 0.00000 -0.00153 -0.00153 2.12472 A24 2.02997 -0.00011 0.00000 -0.00064 -0.00064 2.02933 D1 3.12604 -0.00009 0.00000 -0.00339 -0.00338 3.12266 D2 0.00280 -0.00002 0.00000 0.00023 0.00023 0.00303 D3 -0.01877 -0.00010 0.00000 -0.00353 -0.00353 -0.02229 D4 3.14118 -0.00003 0.00000 0.00009 0.00009 3.14127 D5 -2.00169 -0.00029 0.00000 -0.01120 -0.01118 -2.01287 D6 0.11778 0.00061 0.00000 -0.00035 -0.00036 0.11742 D7 2.18526 -0.00055 0.00000 -0.01511 -0.01511 2.17015 D8 1.12223 -0.00037 0.00000 -0.01472 -0.01471 1.10752 D9 -3.04148 0.00053 0.00000 -0.00387 -0.00388 -3.04537 D10 -0.97400 -0.00062 0.00000 -0.01863 -0.01864 -0.99264 D11 -1.01562 0.00032 0.00000 0.00653 0.00656 -1.00906 D12 1.02946 -0.00051 0.00000 -0.00655 -0.00652 1.02294 D13 -3.14081 0.00000 0.00000 -0.00035 -0.00035 -3.14116 D14 -3.14092 0.00000 0.00000 -0.00025 -0.00025 -3.14117 D15 -1.09584 -0.00083 0.00000 -0.01333 -0.01334 -1.10917 D16 1.01708 -0.00032 0.00000 -0.00713 -0.00717 1.00991 D17 1.09728 0.00082 0.00000 0.01271 0.01272 1.11001 D18 -3.14082 0.00000 0.00000 -0.00036 -0.00036 -3.14118 D19 -1.02790 0.00050 0.00000 0.00583 0.00581 -1.02209 D20 2.00120 0.00030 0.00000 0.01152 0.01150 2.01270 D21 -1.12226 0.00036 0.00000 0.01458 0.01457 -1.10770 D22 -0.11823 -0.00060 0.00000 0.00063 0.00064 -0.11759 D23 3.04149 -0.00054 0.00000 0.00369 0.00371 3.04519 D24 -2.18574 0.00055 0.00000 0.01541 0.01541 -2.17033 D25 0.97398 0.00062 0.00000 0.01848 0.01848 0.99246 D26 -3.12583 0.00009 0.00000 0.00313 0.00313 -3.12270 D27 0.01874 0.00011 0.00000 0.00362 0.00362 0.02236 D28 -0.00307 0.00003 0.00000 -0.00001 -0.00001 -0.00308 D29 3.14150 0.00004 0.00000 0.00048 0.00048 -3.14120 Item Value Threshold Converged? Maximum Force 0.022409 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.078363 0.001800 NO RMS Displacement 0.023533 0.001200 NO Predicted change in Energy=-2.158413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986817 0.223695 -0.145386 2 1 0 -3.914350 -0.279926 -0.408189 3 1 0 -3.011713 1.312347 -0.148847 4 6 0 -1.879326 -0.452403 0.167984 5 6 0 -0.551301 0.169280 0.519980 6 1 0 -1.897934 -1.543889 0.159355 7 6 0 0.551264 -0.168795 -0.520132 8 1 0 -0.661169 1.257953 0.597346 9 1 0 -0.216437 -0.193152 1.500985 10 1 0 0.660834 -1.257472 -0.597813 11 1 0 0.216570 0.194025 -1.501050 12 6 0 1.879472 0.452400 -0.167833 13 6 0 2.986626 -0.224232 0.145589 14 1 0 1.898465 1.543873 -0.159035 15 1 0 3.914376 0.278887 0.408590 16 1 0 3.011012 -1.312896 0.148787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087666 0.000000 3 H 1.088942 1.848607 0.000000 4 C 1.334858 2.122039 2.120619 0.000000 5 C 2.525354 3.517582 2.794201 1.507993 0.000000 6 H 2.098306 2.446557 3.081165 1.091679 2.208715 7 C 3.579455 4.468399 3.876395 2.541988 1.552989 8 H 2.651411 3.736223 2.466743 2.143262 1.096934 9 H 3.249509 4.162576 3.577994 2.146928 1.098117 10 H 3.962815 4.682292 4.504790 2.772542 2.180448 11 H 3.478562 4.299241 3.674358 2.756142 2.162128 12 C 4.871712 5.844865 4.966242 3.880721 2.542026 13 C 5.997277 6.923384 6.199019 4.871350 3.579378 14 H 5.060537 6.097306 4.915644 4.285296 2.889968 15 H 6.923612 7.891030 7.024919 5.844627 4.468410 16 H 6.198517 7.024094 6.576755 4.965503 3.876171 6 7 8 9 10 6 H 0.000000 7 C 2.889837 0.000000 8 H 3.093823 2.180449 0.000000 9 H 2.540058 2.162145 1.766368 0.000000 10 H 2.683771 1.096931 3.082767 2.511441 0.000000 11 H 3.201314 1.098116 2.511102 3.057714 1.766366 12 C 4.284975 1.508023 2.772953 2.755816 2.143274 13 C 5.059705 2.525321 3.963251 3.478172 2.651328 14 H 4.903905 2.208749 2.684322 3.200895 3.093831 15 H 6.096522 3.517594 4.682927 4.298810 3.736146 16 H 4.914389 2.794062 4.505039 3.674057 2.466540 11 12 13 14 15 11 H 0.000000 12 C 2.146967 0.000000 13 C 3.249549 1.334861 0.000000 14 H 2.540052 1.091674 2.098353 0.000000 15 H 4.162655 2.122076 1.087666 2.446689 0.000000 16 H 3.577944 2.120590 1.088943 3.081176 1.848605 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 -2.987254 -0.217378 0.145680 2 1 0 -3.913856 0.289008 0.406444 3 1 0 -3.014261 -1.305959 0.153160 4 6 0 -1.878396 0.455408 -0.169979 5 6 0 -0.551516 -0.170145 -0.519425 6 1 0 -1.894889 1.546953 -0.165389 7 6 0 0.551514 0.169635 0.519637 8 1 0 -0.663480 -1.258881 -0.592787 9 1 0 -0.215772 0.188008 -1.501700 10 1 0 0.663181 1.258377 0.593314 11 1 0 0.215940 -0.188906 1.501827 12 6 0 1.878579 -0.455431 0.169887 13 6 0 2.987100 0.217890 -0.145825 14 1 0 1.895457 -1.546964 0.165127 15 1 0 3.913920 -0.287996 -0.406791 16 1 0 3.013597 1.306486 -0.153044 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8641305 1.3408176 1.3227086 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 211.4185799390 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= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\COPE ANTI\react_anti2 DFT analysis 2nd try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001773 -0.000006 0.000657 Ang= 0.22 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) = -234.611612818 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 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 0.000548396 -0.000956292 0.000239109 2 1 0.000529149 -0.000029235 0.000321698 3 1 0.000350293 -0.000286518 0.000046708 4 6 0.000939812 0.001769187 0.000347340 5 6 -0.001029176 -0.001711102 -0.002960460 6 1 -0.000665020 0.000005164 -0.000372139 7 6 0.001038261 0.001721174 0.002965971 8 1 0.000187109 0.000441181 0.000374187 9 1 -0.000041590 0.000276301 0.000765393 10 1 -0.000185839 -0.000442624 -0.000371899 11 1 0.000042257 -0.000279072 -0.000767230 12 6 -0.000953763 -0.001782760 -0.000353427 13 6 -0.000547793 0.000959238 -0.000246483 14 1 0.000668227 -0.000003841 0.000374760 15 1 -0.000531835 0.000032198 -0.000319720 16 1 -0.000348487 0.000287001 -0.000043808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965971 RMS 0.000923202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974172 RMS 0.000580877 Search for a local minimum. Step number 2 out of a maximum of 78 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= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3637D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03197 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12805 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22007 0.27319 0.30864 0.31464 Eigenvalues --- 0.34860 0.35330 0.35392 0.35424 0.36365 Eigenvalues --- 0.36370 0.36648 0.36699 0.36807 0.37729 Eigenvalues --- 0.62898 0.67092 RFO step: Lambda=-9.78621733D-05 EMin= 2.30000059D-03 Quartic linear search produced a step of -0.01842. Iteration 1 RMS(Cart)= 0.00875181 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R2 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.84969 -0.00184 0.00003 -0.00579 -0.00576 2.84393 R5 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R6 2.93472 -0.00153 -0.00001 -0.00547 -0.00547 2.92925 R7 2.07290 0.00044 -0.00042 0.00212 0.00169 2.07460 R8 2.07514 0.00058 -0.00044 0.00252 0.00209 2.07723 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07459 R10 2.07514 0.00058 -0.00044 0.00252 0.00209 2.07722 R11 2.84975 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00052 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12907 -0.00018 -0.00004 -0.00101 -0.00105 2.12801 A3 2.12477 -0.00026 0.00003 -0.00168 -0.00165 2.12312 A4 2.18541 -0.00002 -0.00013 0.00018 0.00005 2.18547 A5 2.08335 -0.00075 0.00010 -0.00481 -0.00471 2.07864 A6 2.01423 0.00077 0.00003 0.00468 0.00471 2.01894 A7 1.95968 0.00036 -0.00030 0.00337 0.00306 1.96274 A8 1.91496 0.00003 0.00008 0.00117 0.00125 1.91621 A9 1.91879 -0.00021 0.00001 -0.00108 -0.00107 1.91772 A10 1.91176 -0.00009 -0.00004 0.00034 0.00029 1.91206 A11 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A12 1.87036 -0.00024 0.00018 -0.00539 -0.00522 1.86514 A13 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91206 A14 1.88594 0.00013 0.00009 0.00118 0.00127 1.88721 A15 1.95969 0.00036 -0.00030 0.00337 0.00306 1.96276 A16 1.87036 -0.00024 0.00018 -0.00540 -0.00522 1.86514 A17 1.91494 0.00003 0.00008 0.00119 0.00127 1.91621 A18 1.91881 -0.00021 0.00001 -0.00110 -0.00109 1.91771 A19 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A20 2.01424 0.00077 0.00003 0.00468 0.00471 2.01896 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 3.12266 0.00017 0.00006 0.00589 0.00595 3.12860 D2 0.00303 0.00010 0.00000 0.00254 0.00254 0.00558 D3 -0.02229 0.00008 0.00006 0.00297 0.00303 -0.01926 D4 3.14127 0.00001 0.00000 -0.00037 -0.00037 3.14090 D5 -2.01287 -0.00010 0.00021 -0.01733 -0.01713 -2.03000 D6 0.11742 0.00005 0.00001 -0.01378 -0.01377 0.10365 D7 2.17015 -0.00035 0.00028 -0.02029 -0.02002 2.15013 D8 1.10752 -0.00004 0.00027 -0.01420 -0.01393 1.09359 D9 -3.04537 0.00011 0.00007 -0.01065 -0.01058 -3.05595 D10 -0.99264 -0.00030 0.00034 -0.01717 -0.01682 -1.00946 D11 -1.00906 0.00021 -0.00012 0.00355 0.00343 -1.00563 D12 1.02294 -0.00005 0.00012 -0.00203 -0.00191 1.02102 D13 -3.14116 0.00000 0.00001 -0.00048 -0.00047 3.14155 D14 -3.14117 0.00000 0.00000 -0.00046 -0.00045 3.14156 D15 -1.10917 -0.00027 0.00025 -0.00604 -0.00580 -1.11497 D16 1.00991 -0.00022 0.00013 -0.00449 -0.00436 1.00555 D17 1.11001 0.00027 -0.00023 0.00513 0.00489 1.11490 D18 -3.14118 0.00000 0.00001 -0.00046 -0.00045 3.14155 D19 -1.02209 0.00005 -0.00011 0.00109 0.00099 -1.02111 D20 2.01270 0.00010 -0.00021 0.01741 0.01721 2.02991 D21 -1.10770 0.00005 -0.00027 0.01431 0.01404 -1.09366 D22 -0.11759 -0.00005 -0.00001 0.01385 0.01384 -0.10375 D23 3.04519 -0.00010 -0.00007 0.01075 0.01067 3.05587 D24 -2.17033 0.00035 -0.00028 0.02037 0.02009 -2.15024 D25 0.99246 0.00030 -0.00034 0.01727 0.01693 1.00939 D26 -3.12270 -0.00017 -0.00006 -0.00581 -0.00586 -3.12856 D27 0.02236 -0.00008 -0.00007 -0.00301 -0.00307 0.01928 D28 -0.00308 -0.00010 0.00000 -0.00248 -0.00249 -0.00556 D29 -3.14120 -0.00001 -0.00001 0.00031 0.00030 -3.14091 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025572 0.001800 NO RMS Displacement 0.008753 0.001200 NO Predicted change in Energy=-5.051514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987775 0.223834 -0.142809 2 1 0 -3.914954 -0.281550 -0.401629 3 1 0 -3.013790 1.312329 -0.139481 4 6 0 -1.878215 -0.450487 0.161634 5 6 0 -0.553922 0.171374 0.514323 6 1 0 -1.899074 -1.542162 0.145823 7 6 0 0.553884 -0.171425 -0.514291 8 1 0 -0.662815 1.261337 0.587488 9 1 0 -0.225588 -0.183293 1.501590 10 1 0 0.662801 -1.261386 -0.587432 11 1 0 0.225523 0.183209 -1.501559 12 6 0 1.878179 0.450477 -0.161647 13 6 0 2.987706 -0.223857 0.142889 14 1 0 1.899047 1.542151 -0.145931 15 1 0 3.914900 0.281498 0.401714 16 1 0 3.013664 -1.312354 0.139651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087227 0.000000 3 H 1.088811 1.849667 0.000000 4 C 1.333611 2.119932 2.118424 0.000000 5 C 2.521551 3.512926 2.789299 1.504944 0.000000 6 H 2.094593 2.439799 3.077679 1.091989 2.209397 7 C 3.582956 4.471614 3.882049 2.539657 1.550094 8 H 2.648620 3.732997 2.461335 2.142170 1.097829 9 H 3.240290 4.152508 3.564277 2.144307 1.099221 10 H 3.966141 4.685131 4.510210 2.770455 2.178779 11 H 3.489002 4.309223 3.690977 2.755630 2.161355 12 C 4.871266 5.844129 4.967357 3.876434 2.539674 13 C 5.999036 6.924345 6.201416 4.871233 3.582918 14 H 5.061521 6.098678 4.918213 4.281695 2.886523 15 H 6.924360 7.891071 7.025827 5.844111 4.471597 16 H 6.201365 7.025759 6.580051 4.967271 3.881945 6 7 8 9 10 6 H 0.000000 7 C 2.886464 0.000000 8 H 3.095644 2.178779 0.000000 9 H 2.546603 2.161364 1.764569 0.000000 10 H 2.679497 1.097828 3.082503 2.513072 0.000000 11 H 3.194477 1.099220 2.513090 3.058877 1.764566 12 C 4.281681 1.504951 2.770441 2.755695 2.142174 13 C 5.061478 2.521533 3.966078 3.488979 2.648588 14 H 4.901411 2.209411 2.679532 3.194614 3.095649 15 H 6.098649 3.512924 4.685090 4.309223 3.732967 16 H 4.918114 2.789243 4.510093 3.690855 2.461260 11 12 13 14 15 11 H 0.000000 12 C 2.144311 0.000000 13 C 3.240304 1.333611 0.000000 14 H 2.546592 1.091987 2.094608 0.000000 15 H 4.152543 2.119944 1.087227 2.439842 0.000000 16 H 3.564268 2.118414 1.088811 3.077682 1.849667 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 -2.988283 -0.213333 0.147689 2 1 0 -3.914342 0.300508 0.393545 3 1 0 -3.016805 -1.301507 0.171634 4 6 0 -1.877119 0.450595 -0.173296 5 6 0 -0.554199 -0.182951 -0.509979 6 1 0 -1.895466 1.542369 -0.184851 7 6 0 0.554211 0.182971 0.509982 8 1 0 -0.665589 -1.274152 -0.555832 9 1 0 -0.224874 0.146108 -1.505746 10 1 0 0.665626 1.274169 0.555812 11 1 0 0.224859 -0.146055 1.505750 12 6 0 1.877132 -0.450615 0.173345 13 6 0 2.988264 0.213323 -0.147732 14 1 0 1.895488 -1.542386 0.184997 15 1 0 3.914338 -0.300489 -0.393594 16 1 0 3.016729 1.301497 -0.171767 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0034301 1.3411129 1.3222523 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 211.5715842198 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= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\COPE ANTI\react_anti2 DFT analysis 2nd try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010498 -0.000184 0.000111 Ang= 1.20 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) = -234.611681423 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000277294 -0.000055918 0.000120564 2 1 0.000231078 0.000050335 0.000101611 3 1 0.000072058 -0.000189335 -0.000046430 4 6 0.000282756 0.000286688 0.000191501 5 6 -0.000110177 -0.000544273 -0.000959274 6 1 -0.000115365 0.000135741 -0.000178985 7 6 0.000112410 0.000548630 0.000957735 8 1 0.000016257 -0.000017250 0.000094776 9 1 -0.000044824 0.000187864 0.000189291 10 1 -0.000016272 0.000016921 -0.000094317 11 1 0.000044948 -0.000187742 -0.000190182 12 6 -0.000286343 -0.000293598 -0.000189418 13 6 0.000277333 0.000056802 -0.000119955 14 1 0.000115903 -0.000135062 0.000179232 15 1 -0.000231182 -0.000049375 -0.000102844 16 1 -0.000071286 0.000189572 0.000046694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959274 RMS 0.000272476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407924 RMS 0.000140778 Search for a local minimum. Step number 3 out of a maximum of 78 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= -6.86D-05 DEPred=-5.05D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6570D-01 1.7684D-01 Trust test= 1.36D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04985 0.05406 0.09171 0.09291 Eigenvalues --- 0.12813 0.12885 0.15545 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21293 0.21948 Eigenvalues --- 0.22000 0.22040 0.27161 0.31464 0.31915 Eigenvalues --- 0.35067 0.35330 0.35424 0.35484 0.36365 Eigenvalues --- 0.36429 0.36648 0.36712 0.36807 0.37327 Eigenvalues --- 0.62898 0.68183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68954134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50492 -0.50492 Iteration 1 RMS(Cart)= 0.01149182 RMS(Int)= 0.00004694 Iteration 2 RMS(Cart)= 0.00006613 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R2 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R4 2.84393 -0.00030 -0.00291 0.00054 -0.00237 2.84156 R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R6 2.92925 -0.00041 -0.00276 -0.00034 -0.00310 2.92615 R7 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R8 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R9 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506 R10 2.07722 0.00010 0.00105 -0.00004 0.00101 2.07824 R11 2.84395 -0.00031 -0.00293 0.00054 -0.00240 2.84155 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.03203 0.00008 0.00136 -0.00014 0.00121 2.03325 A2 2.12801 -0.00006 -0.00053 -0.00019 -0.00072 2.12729 A3 2.12312 -0.00002 -0.00083 0.00034 -0.00049 2.12263 A4 2.18547 0.00014 0.00003 0.00104 0.00107 2.18653 A5 2.07864 -0.00024 -0.00238 -0.00047 -0.00285 2.07578 A6 2.01894 0.00010 0.00238 -0.00056 0.00181 2.02076 A7 1.96274 0.00034 0.00155 0.00219 0.00374 1.96648 A8 1.91621 -0.00012 0.00063 -0.00111 -0.00049 1.91572 A9 1.91772 -0.00010 -0.00054 -0.00010 -0.00064 1.91707 A10 1.91206 -0.00003 0.00015 0.00043 0.00057 1.91263 A11 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A12 1.86514 -0.00006 -0.00263 -0.00139 -0.00403 1.86111 A13 1.91206 -0.00003 0.00015 0.00043 0.00057 1.91263 A14 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A15 1.96276 0.00033 0.00155 0.00218 0.00372 1.96648 A16 1.86514 -0.00006 -0.00264 -0.00139 -0.00402 1.86112 A17 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A18 1.91771 -0.00010 -0.00055 -0.00008 -0.00064 1.91708 A19 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A20 2.01896 0.00009 0.00238 -0.00058 0.00180 2.02076 A21 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A23 2.12311 -0.00002 -0.00081 0.00035 -0.00047 2.12264 A24 2.03203 0.00008 0.00136 -0.00014 0.00122 2.03325 D1 3.12860 0.00004 0.00300 -0.00016 0.00284 3.13144 D2 0.00558 0.00002 0.00128 -0.00037 0.00092 0.00650 D3 -0.01926 0.00006 0.00153 0.00223 0.00375 -0.01551 D4 3.14090 0.00005 -0.00019 0.00202 0.00183 -3.14045 D5 -2.03000 -0.00009 -0.00865 -0.01288 -0.02153 -2.05154 D6 0.10365 0.00002 -0.00695 -0.01162 -0.01857 0.08507 D7 2.15013 -0.00019 -0.01011 -0.01403 -0.02413 2.12600 D8 1.09359 -0.00007 -0.00703 -0.01268 -0.01971 1.07388 D9 -3.05595 0.00004 -0.00534 -0.01142 -0.01675 -3.07270 D10 -1.00946 -0.00017 -0.00849 -0.01382 -0.02231 -1.03177 D11 -1.00563 0.00005 0.00173 0.00063 0.00237 -1.00326 D12 1.02102 -0.00006 -0.00097 -0.00089 -0.00186 1.01917 D13 3.14155 0.00000 -0.00024 0.00028 0.00004 3.14159 D14 3.14156 0.00000 -0.00023 0.00024 0.00002 3.14158 D15 -1.11497 -0.00011 -0.00293 -0.00128 -0.00421 -1.11918 D16 1.00555 -0.00005 -0.00220 -0.00011 -0.00231 1.00324 D17 1.11490 0.00011 0.00247 0.00178 0.00425 1.11915 D18 3.14155 0.00000 -0.00023 0.00026 0.00003 3.14158 D19 -1.02111 0.00006 0.00050 0.00142 0.00192 -1.01918 D20 2.02991 0.00009 0.00869 0.01291 0.02160 2.05151 D21 -1.09366 0.00007 0.00709 0.01265 0.01974 -1.07392 D22 -0.10375 -0.00002 0.00699 0.01168 0.01867 -0.08509 D23 3.05587 -0.00003 0.00539 0.01141 0.01680 3.07267 D24 -2.15024 0.00019 0.01014 0.01407 0.02422 -2.12602 D25 1.00939 0.00017 0.00855 0.01381 0.02235 1.03174 D26 -3.12856 -0.00004 -0.00296 0.00005 -0.00290 -3.13146 D27 0.01928 -0.00006 -0.00155 -0.00224 -0.00379 0.01550 D28 -0.00556 -0.00002 -0.00126 0.00033 -0.00093 -0.00650 D29 -3.14091 -0.00005 0.00015 -0.00197 -0.00182 3.14046 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031554 0.001800 NO RMS Displacement 0.011484 0.001200 NO Predicted change in Energy=-1.664126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993591 0.224406 -0.138408 2 1 0 -3.919449 -0.283243 -0.395699 3 1 0 -3.023177 1.312484 -0.127441 4 6 0 -1.879831 -0.447615 0.154787 5 6 0 -0.557439 0.174925 0.508060 6 1 0 -1.899200 -1.539064 0.129223 7 6 0 0.557386 -0.174976 -0.508029 8 1 0 -0.666309 1.265602 0.573973 9 1 0 -0.236074 -0.169989 1.501650 10 1 0 0.666265 -1.265652 -0.573927 11 1 0 0.236020 0.169925 -1.501624 12 6 0 1.879770 0.447570 -0.154754 13 6 0 2.993535 -0.224431 0.138472 14 1 0 1.899142 1.539020 -0.129234 15 1 0 3.919385 0.283240 0.395744 16 1 0 3.023136 -1.312509 0.127542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086792 0.000000 3 H 1.088535 1.849759 0.000000 4 C 1.333431 2.118984 2.117744 0.000000 5 C 2.520954 3.511383 2.788864 1.503688 0.000000 6 H 2.092640 2.435987 3.075796 1.091920 2.209434 7 C 3.592432 4.479552 3.895871 2.540410 1.548452 8 H 2.647229 3.731233 2.459473 2.140902 1.098077 9 H 3.232529 4.144878 3.552408 2.143141 1.099755 10 H 3.975488 4.693151 4.523065 2.771789 2.177937 11 H 3.505955 4.323928 3.717013 2.757150 2.160655 12 C 4.878496 5.850049 4.978725 3.877082 2.540402 13 C 6.010308 6.933840 6.215596 4.878500 3.592422 14 H 5.066274 6.103084 4.927529 4.278787 2.881265 15 H 6.933832 7.899025 7.037913 5.850052 4.479542 16 H 6.215613 7.037943 6.596476 4.978741 3.895865 6 7 8 9 10 6 H 0.000000 7 C 2.881257 0.000000 8 H 3.095799 2.177940 0.000000 9 H 2.554195 2.160651 1.762557 0.000000 10 H 2.674095 1.098077 3.082316 2.514500 0.000000 11 H 3.184253 1.099756 2.514519 3.059095 1.762559 12 C 4.278781 1.503683 2.771775 2.757144 2.140894 13 C 5.066281 2.520958 3.975464 3.505936 2.647232 14 H 4.895794 2.209428 2.674097 3.184279 3.095791 15 H 6.103094 3.511382 4.693121 4.323919 3.731235 16 H 4.927547 2.788880 4.523047 3.716984 2.459490 11 12 13 14 15 11 H 0.000000 12 C 2.143142 0.000000 13 C 3.232540 1.333431 0.000000 14 H 2.554182 1.091920 2.092635 0.000000 15 H 4.144879 2.118982 1.086792 2.435973 0.000000 16 H 3.552436 2.117747 1.088535 3.075794 1.849759 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 -2.994243 -0.207767 0.149310 2 1 0 -3.918500 0.315181 0.380378 3 1 0 -3.027224 -1.294899 0.193624 4 6 0 -1.878404 0.445016 -0.177516 5 6 0 -0.557977 -0.198786 -0.498560 6 1 0 -1.894366 1.536410 -0.207429 7 6 0 0.557980 0.198798 0.498570 8 1 0 -0.670253 -1.291058 -0.508997 9 1 0 -0.235582 0.094207 -1.508351 10 1 0 0.670265 1.291069 0.508993 11 1 0 0.235584 -0.094182 1.508366 12 6 0 1.878399 -0.445010 0.177525 13 6 0 2.994242 0.207751 -0.149331 14 1 0 1.894364 -1.536403 0.207482 15 1 0 3.918492 -0.315218 -0.380379 16 1 0 3.027239 1.294882 -0.193683 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1685960 1.3376253 1.3179315 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 211.5519862473 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= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\COPE ANTI\react_anti2 DFT analysis 2nd try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012711 -0.000203 0.000241 Ang= 1.46 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) = -234.611703524 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000036428 0.000157295 0.000071010 2 1 -0.000039378 -0.000000651 0.000022752 3 1 -0.000049904 -0.000000795 -0.000031256 4 6 -0.000194558 -0.000251956 -0.000144031 5 6 0.000337937 0.000223945 0.000258156 6 1 0.000115556 0.000030902 -0.000013114 7 6 -0.000339669 -0.000226135 -0.000257503 8 1 -0.000024295 -0.000067176 -0.000082622 9 1 -0.000066624 0.000007288 -0.000050244 10 1 0.000023721 0.000066990 0.000082172 11 1 0.000067063 -0.000007195 0.000050865 12 6 0.000197516 0.000254432 0.000142700 13 6 0.000036124 -0.000157388 -0.000071442 14 1 -0.000115909 -0.000030634 0.000013573 15 1 0.000039258 0.000000413 -0.000022225 16 1 0.000049589 0.000000665 0.000031210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339669 RMS 0.000133091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237902 RMS 0.000065777 Search for a local minimum. Step number 4 out of a maximum of 78 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= -2.21D-05 DEPred=-1.66D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.6570D-01 2.1957D-01 Trust test= 1.33D+00 RLast= 7.32D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16905 0.21806 0.21943 Eigenvalues --- 0.22000 0.22050 0.27190 0.31464 0.33740 Eigenvalues --- 0.35302 0.35330 0.35424 0.35873 0.36365 Eigenvalues --- 0.36536 0.36648 0.36763 0.36807 0.37489 Eigenvalues --- 0.62898 0.69690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.43002918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37356 -0.49962 0.12607 Iteration 1 RMS(Cart)= 0.00632979 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R4 2.84156 0.00024 -0.00016 0.00037 0.00021 2.84176 R5 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R6 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R7 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.07824 -0.00007 0.00011 -0.00004 0.00008 2.07831 R9 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07824 -0.00007 0.00012 -0.00004 0.00007 2.07831 R11 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R12 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A2 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A3 2.12263 0.00007 0.00002 0.00033 0.00036 2.12299 A4 2.18653 0.00000 0.00039 -0.00028 0.00011 2.18665 A5 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07598 A6 2.02076 -0.00011 0.00008 -0.00036 -0.00027 2.02048 A7 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A8 1.91572 -0.00001 -0.00034 0.00007 -0.00027 1.91545 A9 1.91707 -0.00001 -0.00011 -0.00044 -0.00055 1.91652 A10 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A11 1.88767 0.00003 0.00001 0.00043 0.00043 1.88810 A12 1.86111 0.00002 -0.00085 0.00067 -0.00018 1.86094 A13 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A14 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A15 1.96648 -0.00004 0.00100 -0.00077 0.00024 1.96671 A16 1.86112 0.00002 -0.00084 0.00067 -0.00018 1.86094 A17 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A18 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A19 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A20 2.02076 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A21 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07596 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 3.13144 0.00003 0.00031 0.00242 0.00273 3.13417 D2 0.00650 0.00001 0.00002 0.00035 0.00037 0.00687 D3 -0.01551 0.00003 0.00102 0.00117 0.00219 -0.01331 D4 -3.14045 0.00000 0.00073 -0.00090 -0.00017 -3.14062 D5 -2.05154 -0.00005 -0.00588 -0.00651 -0.01239 -2.06393 D6 0.08507 -0.00006 -0.00520 -0.00682 -0.01202 0.07305 D7 2.12600 -0.00004 -0.00649 -0.00622 -0.01271 2.11329 D8 1.07388 -0.00003 -0.00561 -0.00449 -0.01010 1.06378 D9 -3.07270 -0.00003 -0.00492 -0.00480 -0.00973 -3.08242 D10 -1.03177 -0.00002 -0.00621 -0.00421 -0.01042 -1.04219 D11 -1.00326 -0.00002 0.00045 -0.00043 0.00002 -1.00324 D12 1.01917 0.00003 -0.00045 0.00067 0.00022 1.01938 D13 3.14159 0.00000 0.00007 -0.00012 -0.00004 3.14155 D14 3.14158 0.00000 0.00006 -0.00009 -0.00002 3.14155 D15 -1.11918 0.00005 -0.00084 0.00101 0.00017 -1.11901 D16 1.00324 0.00002 -0.00031 0.00023 -0.00009 1.00316 D17 1.11915 -0.00005 0.00097 -0.00120 -0.00022 1.11893 D18 3.14158 0.00000 0.00007 -0.00009 -0.00003 3.14155 D19 -1.01918 -0.00003 0.00059 -0.00088 -0.00029 -1.01947 D20 2.05151 0.00005 0.00590 0.00652 0.01242 2.06393 D21 -1.07392 0.00003 0.00560 0.00456 0.01016 -1.06376 D22 -0.08509 0.00005 0.00523 0.00680 0.01203 -0.07305 D23 3.07267 0.00003 0.00493 0.00484 0.00977 3.08244 D24 -2.12602 0.00004 0.00651 0.00622 0.01273 -2.11328 D25 1.03174 0.00002 0.00622 0.00426 0.01047 1.04221 D26 -3.13146 -0.00003 -0.00035 -0.00234 -0.00269 -3.13415 D27 0.01550 -0.00003 -0.00103 -0.00115 -0.00218 0.01332 D28 -0.00650 -0.00001 -0.00004 -0.00033 -0.00037 -0.00686 D29 3.14046 0.00000 -0.00072 0.00086 0.00014 3.14060 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016725 0.001800 NO RMS Displacement 0.006328 0.001200 NO Predicted change in Energy=-2.588357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996667 0.224913 -0.136351 2 1 0 -3.922222 -0.283800 -0.392585 3 1 0 -3.028799 1.312836 -0.120571 4 6 0 -1.880606 -0.446162 0.150525 5 6 0 -0.558940 0.177373 0.505220 6 1 0 -1.897678 -1.537514 0.120388 7 6 0 0.558886 -0.177469 -0.505164 8 1 0 -0.667827 1.268327 0.566066 9 1 0 -0.241608 -0.163214 1.501639 10 1 0 0.667801 -1.268422 -0.565980 11 1 0 0.241538 0.163081 -1.501591 12 6 0 1.880533 0.446119 -0.150504 13 6 0 2.996627 -0.224897 0.136381 14 1 0 1.897566 1.537473 -0.120383 15 1 0 3.922153 0.283870 0.392608 16 1 0 3.028814 -1.312820 0.120636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.088513 1.849714 0.000000 4 C 1.333504 2.118850 2.117998 0.000000 5 C 2.521188 3.511467 2.789462 1.503797 0.000000 6 H 2.092806 2.435922 3.076035 1.091901 2.209333 7 C 3.597206 4.483783 3.903896 2.540324 1.548006 8 H 2.646810 3.730844 2.459195 2.140789 1.098062 9 H 3.228623 4.141201 3.546650 2.142868 1.099795 10 H 3.980321 4.697644 4.530578 2.771979 2.177771 11 H 3.514780 4.332031 3.731522 2.757564 2.160615 12 C 4.882235 5.853491 4.985343 3.877235 2.540320 13 C 6.016335 6.939290 6.223858 4.882270 3.597210 14 H 5.067207 6.104184 4.931484 4.275837 2.876747 15 H 6.939262 7.903987 7.045414 5.853509 4.483773 16 H 6.223912 7.045508 6.606582 4.985418 3.903915 6 7 8 9 10 6 H 0.000000 7 C 2.876760 0.000000 8 H 3.095789 2.177770 0.000000 9 H 2.557171 2.160614 1.762461 0.000000 10 H 2.669306 1.098062 3.082292 2.514668 0.000000 11 H 3.177905 1.099795 2.514701 3.059295 1.762461 12 C 4.275870 1.503794 2.771938 2.757598 2.140793 13 C 5.067292 2.521192 3.980273 3.514812 2.646826 14 H 4.890542 2.209332 2.669250 3.177949 3.095792 15 H 6.104260 3.511466 4.697570 4.332060 3.730860 16 H 4.931614 2.789479 4.530550 3.731544 2.459227 11 12 13 14 15 11 H 0.000000 12 C 2.142861 0.000000 13 C 3.228621 1.333503 0.000000 14 H 2.557170 1.091902 2.092800 0.000000 15 H 4.141197 2.118846 1.086782 2.435905 0.000000 16 H 3.546662 2.118002 1.088513 3.076034 1.849715 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 -2.997433 -0.204741 0.150065 2 1 0 -3.921113 0.322824 0.372744 3 1 0 -3.033532 -1.291289 0.204569 4 6 0 -1.878947 0.442337 -0.179346 5 6 0 -0.559582 -0.207612 -0.492793 6 1 0 -1.892039 1.533412 -0.219753 7 6 0 0.559584 0.207666 0.492771 8 1 0 -0.672450 -1.299814 -0.483079 9 1 0 -0.241064 0.066759 -1.509069 10 1 0 0.672479 1.299866 0.483026 11 1 0 0.241049 -0.066666 1.509052 12 6 0 1.878930 -0.442333 0.179363 13 6 0 2.997447 0.204687 -0.150054 14 1 0 1.891982 -1.533409 0.219787 15 1 0 3.921099 -0.322933 -0.372722 16 1 0 3.033601 1.291231 -0.204593 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453056 1.3358291 1.3156330 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 211.5178374549 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\COPE ANTI\react_anti2 DFT analysis 2nd try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006805 -0.000082 0.000158 Ang= 0.78 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) = -234.611708791 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000030521 0.000050296 0.000068712 2 1 -0.000044339 0.000006467 -0.000022204 3 1 -0.000025999 0.000005710 -0.000022413 4 6 -0.000236165 -0.000134841 -0.000049376 5 6 0.000191906 0.000192614 0.000232553 6 1 0.000084774 0.000016622 -0.000003403 7 6 -0.000192534 -0.000193270 -0.000233693 8 1 -0.000015711 -0.000051182 -0.000060820 9 1 -0.000034077 -0.000012948 -0.000056730 10 1 0.000015997 0.000051634 0.000060731 11 1 0.000033606 0.000013150 0.000056562 12 6 0.000237334 0.000136033 0.000051352 13 6 -0.000030561 -0.000050749 -0.000067529 14 1 -0.000085390 -0.000017096 0.000002749 15 1 0.000044834 -0.000006777 0.000021511 16 1 0.000025803 -0.000005661 0.000021999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237334 RMS 0.000099149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205310 RMS 0.000048477 Search for a local minimum. Step number 5 out of a maximum of 78 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= -5.27D-06 DEPred=-2.59D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6570D-01 1.1859D-01 Trust test= 2.03D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03296 0.04026 Eigenvalues --- 0.04029 0.05348 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16212 0.21784 0.21943 Eigenvalues --- 0.22000 0.22079 0.27526 0.31464 0.32640 Eigenvalues --- 0.35127 0.35330 0.35424 0.35460 0.36365 Eigenvalues --- 0.36415 0.36648 0.36707 0.36807 0.37820 Eigenvalues --- 0.62898 0.68563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.50883623D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50381 -0.45739 -0.15929 0.11288 Iteration 1 RMS(Cart)= 0.00314521 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R2 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R5 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.92531 0.00010 0.00005 0.00009 0.00014 2.92545 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12696 0.00002 -0.00008 0.00013 0.00005 2.12702 A3 2.12299 0.00002 0.00034 -0.00012 0.00023 2.12322 A4 2.18665 0.00000 0.00010 -0.00010 0.00000 2.18665 A5 2.07598 0.00008 0.00050 0.00014 0.00063 2.07661 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A7 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A8 1.91545 -0.00001 -0.00030 0.00008 -0.00022 1.91523 A9 1.91652 -0.00001 -0.00019 -0.00025 -0.00044 1.91609 A10 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A11 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A12 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A13 1.91295 0.00001 0.00016 -0.00003 0.00012 1.91307 A14 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A15 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A17 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A18 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A19 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A21 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 3.13417 -0.00002 0.00084 -0.00103 -0.00019 3.13398 D2 0.00687 -0.00001 -0.00006 -0.00006 -0.00012 0.00675 D3 -0.01331 0.00001 0.00094 -0.00017 0.00077 -0.01254 D4 -3.14062 0.00002 0.00004 0.00080 0.00085 -3.13977 D5 -2.06393 -0.00001 -0.00531 -0.00051 -0.00582 -2.06975 D6 0.07305 -0.00002 -0.00536 -0.00057 -0.00593 0.06712 D7 2.11329 0.00000 -0.00527 -0.00037 -0.00564 2.10765 D8 1.06378 -0.00002 -0.00443 -0.00145 -0.00588 1.05789 D9 -3.08242 -0.00003 -0.00448 -0.00151 -0.00600 -3.08842 D10 -1.04219 -0.00001 -0.00439 -0.00131 -0.00570 -1.04790 D11 -1.00324 -0.00002 -0.00027 0.00000 -0.00026 -1.00351 D12 1.01938 0.00002 0.00024 0.00033 0.00057 1.01995 D13 3.14155 0.00000 0.00003 0.00002 0.00005 -3.14159 D14 3.14155 0.00000 0.00004 0.00000 0.00004 -3.14159 D15 -1.11901 0.00004 0.00055 0.00033 0.00087 -1.11814 D16 1.00316 0.00002 0.00034 0.00001 0.00035 1.00351 D17 1.11893 -0.00004 -0.00047 -0.00032 -0.00079 1.11814 D18 3.14155 0.00000 0.00004 0.00000 0.00004 -3.14159 D19 -1.01947 -0.00002 -0.00017 -0.00031 -0.00048 -1.01995 D20 2.06393 0.00001 0.00532 0.00051 0.00583 2.06976 D21 -1.06376 0.00002 0.00445 0.00142 0.00587 -1.05789 D22 -0.07305 0.00002 0.00537 0.00058 0.00595 -0.06711 D23 3.08244 0.00003 0.00450 0.00148 0.00599 3.08843 D24 -2.11328 0.00000 0.00527 0.00038 0.00565 -2.10763 D25 1.04221 0.00001 0.00440 0.00129 0.00569 1.04790 D26 -3.13415 0.00002 -0.00083 0.00099 0.00016 -3.13399 D27 0.01332 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D28 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D29 3.14060 -0.00002 -0.00005 -0.00078 -0.00082 3.13978 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008342 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-7.915018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998362 0.225104 -0.134992 2 1 0 -3.923621 -0.283967 -0.391847 3 1 0 -3.031787 1.312950 -0.117017 4 6 0 -1.881223 -0.445452 0.148961 5 6 0 -0.559556 0.178829 0.504089 6 1 0 -1.896379 -1.536718 0.116027 7 6 0 0.559500 -0.178868 -0.504041 8 1 0 -0.668487 1.269845 0.561952 9 1 0 -0.244030 -0.159785 1.501658 10 1 0 0.668431 -1.269884 -0.561905 11 1 0 0.243974 0.159746 -1.501610 12 6 0 1.881166 0.445411 -0.148910 13 6 0 2.998311 -0.225141 0.135027 14 1 0 1.896319 1.536677 -0.115969 15 1 0 3.923570 0.283934 0.391874 16 1 0 3.031745 -1.312987 0.117038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849606 0.000000 4 C 1.333519 2.118948 2.118141 0.000000 5 C 2.521574 3.511953 2.789970 1.504209 0.000000 6 H 2.093178 2.436603 3.076372 1.091868 2.209250 7 C 3.599690 4.485756 3.908024 2.540592 1.548082 8 H 2.646796 3.730947 2.459277 2.140919 1.097967 9 H 3.226934 4.140069 3.544101 2.142847 1.099709 10 H 3.982789 4.699776 4.534377 2.772319 2.177858 11 H 3.519185 4.335586 3.738662 2.758100 2.160753 12 C 4.884518 5.855473 4.989063 3.877877 2.540590 13 C 6.019611 6.942204 6.228269 4.884525 3.599697 14 H 5.067394 6.104306 4.933182 4.274207 2.873943 15 H 6.942203 7.906652 7.049457 5.855479 4.485762 16 H 6.228277 7.049466 6.611865 4.989077 3.908039 6 7 8 9 10 6 H 0.000000 7 C 2.873949 0.000000 8 H 3.095701 2.177858 0.000000 9 H 2.558549 2.160753 1.762684 0.000000 10 H 2.666278 1.097967 3.082310 2.514597 0.000000 11 H 3.174248 1.099709 2.514597 3.059390 1.762683 12 C 4.274210 1.504208 2.772318 2.758097 2.140918 13 C 5.067404 2.521576 3.982795 3.519194 2.646799 14 H 4.887139 2.209248 2.666272 3.174239 3.095699 15 H 6.104316 3.511954 4.699781 4.335597 3.730949 16 H 4.933200 2.789975 4.534390 3.738683 2.459284 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 C 3.226932 1.333519 0.000000 14 H 2.558550 1.091868 2.093177 0.000000 15 H 4.140064 2.118947 1.086846 2.436600 0.000000 16 H 3.544098 2.118142 1.088507 3.076373 1.849606 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 -2.999174 -0.203170 0.150329 2 1 0 -3.922393 0.326544 0.370107 3 1 0 -3.036865 -1.289388 0.209970 4 6 0 -1.879458 0.441047 -0.180571 5 6 0 -0.560300 -0.212143 -0.490104 6 1 0 -1.890332 1.531934 -0.225541 7 6 0 0.560298 0.212143 0.490099 8 1 0 -0.673515 -1.304073 -0.470035 9 1 0 -0.243598 0.053233 -1.509238 10 1 0 0.673512 1.304073 0.470031 11 1 0 0.243596 -0.053233 1.509234 12 6 0 1.879455 -0.441046 0.180564 13 6 0 2.999177 0.203169 -0.150320 14 1 0 1.890327 -1.531934 0.225526 15 1 0 3.922396 -0.326549 -0.370090 16 1 0 3.036877 1.289388 -0.209947 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773097 1.3347692 1.3143451 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 211.4859745018 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\COPE ANTI\react_anti2 DFT analysis 2nd try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003371 -0.000035 0.000082 Ang= 0.39 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) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000014944 -0.000013580 -0.000006055 2 1 -0.000009781 0.000007512 0.000010326 3 1 -0.000002590 0.000005757 0.000005424 4 6 -0.000022154 0.000006968 -0.000028364 5 6 0.000015068 0.000016056 0.000037071 6 1 0.000008775 -0.000001521 0.000017496 7 6 -0.000015286 -0.000016555 -0.000036652 8 1 -0.000000771 -0.000003867 -0.000009099 9 1 0.000008726 0.000003845 -0.000002144 10 1 0.000000722 0.000003779 0.000009066 11 1 -0.000008559 -0.000003722 0.000002279 12 6 0.000022532 -0.000006408 0.000027582 13 6 -0.000015029 0.000013663 0.000005567 14 1 -0.000008758 0.000001460 -0.000017251 15 1 0.000009711 -0.000007605 -0.000010008 16 1 0.000002451 -0.000005782 -0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037071 RMS 0.000013726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015794 RMS 0.000006661 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.92D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6570D-01 6.1277D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01764 Eigenvalues --- 0.03144 0.03198 0.03198 0.03337 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12936 0.14601 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16090 0.21611 0.21944 Eigenvalues --- 0.22000 0.22059 0.27255 0.30169 0.31464 Eigenvalues --- 0.35063 0.35330 0.35423 0.35424 0.36365 Eigenvalues --- 0.36421 0.36648 0.36708 0.36807 0.37872 Eigenvalues --- 0.62898 0.68089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.22128747D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90284 0.19992 -0.13818 0.03123 0.00419 Iteration 1 RMS(Cart)= 0.00008929 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A4 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A5 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A10 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A11 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.13398 0.00001 0.00017 0.00005 0.00022 3.13420 D2 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D3 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D4 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D5 -2.06975 0.00000 0.00013 -0.00004 0.00008 -2.06966 D6 0.06712 -0.00001 0.00006 -0.00009 -0.00003 0.06709 D7 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D8 1.05789 0.00000 0.00029 0.00001 0.00030 1.05819 D9 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D10 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D11 -1.00351 -0.00001 -0.00007 -0.00004 -0.00012 -1.00362 D12 1.01995 0.00000 0.00004 -0.00007 -0.00003 1.01992 D13 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D15 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.00351 0.00001 0.00006 0.00006 0.00012 1.00363 D17 1.11814 0.00000 -0.00012 0.00003 -0.00009 1.11805 D18 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D19 -1.01995 0.00000 -0.00006 0.00008 0.00003 -1.01992 D20 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D21 -1.05789 0.00000 -0.00028 -0.00001 -0.00029 -1.05818 D22 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D23 3.08843 0.00000 -0.00022 0.00003 -0.00018 3.08824 D24 -2.10763 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D25 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D26 -3.13399 -0.00001 -0.00016 -0.00004 -0.00021 -3.13420 D27 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D28 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D29 3.13978 0.00001 0.00016 0.00010 0.00025 3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.692636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(5,8) 1.098 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,10) 1.098 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8691 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6514 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.2857 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.9809 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7287 -DE/DX = 0.0 ! ! A7 A(4,5,7) 112.6751 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.7837 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.6109 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,5,9) 106.6559 -DE/DX = 0.0 ! ! A13 A(5,7,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.1906 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6558 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7838 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2859 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9808 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5637 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3869 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7188 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8955 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -118.5878 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 3.8459 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 120.7594 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 60.6128 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -176.9535 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -60.04 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -57.4967 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 58.4388 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) -179.9999 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) -180.0 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -64.0645 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 57.4969 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 64.0645 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) -180.0 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -58.4386 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 118.5887 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -60.6125 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -3.8449 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 176.9539 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -120.7584 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 60.0404 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.5644 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.7186 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.387 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998362 0.225104 -0.134992 2 1 0 -3.923621 -0.283967 -0.391847 3 1 0 -3.031787 1.312950 -0.117017 4 6 0 -1.881223 -0.445452 0.148961 5 6 0 -0.559556 0.178829 0.504089 6 1 0 -1.896379 -1.536718 0.116027 7 6 0 0.559500 -0.178868 -0.504041 8 1 0 -0.668487 1.269845 0.561952 9 1 0 -0.244030 -0.159785 1.501658 10 1 0 0.668431 -1.269884 -0.561905 11 1 0 0.243974 0.159746 -1.501610 12 6 0 1.881166 0.445411 -0.148910 13 6 0 2.998311 -0.225141 0.135027 14 1 0 1.896319 1.536677 -0.115969 15 1 0 3.923570 0.283934 0.391874 16 1 0 3.031745 -1.312987 0.117038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849606 0.000000 4 C 1.333519 2.118948 2.118141 0.000000 5 C 2.521574 3.511953 2.789970 1.504209 0.000000 6 H 2.093178 2.436603 3.076372 1.091868 2.209250 7 C 3.599690 4.485756 3.908024 2.540592 1.548082 8 H 2.646796 3.730947 2.459277 2.140919 1.097967 9 H 3.226934 4.140069 3.544101 2.142847 1.099709 10 H 3.982789 4.699776 4.534377 2.772319 2.177858 11 H 3.519185 4.335586 3.738662 2.758100 2.160753 12 C 4.884518 5.855473 4.989063 3.877877 2.540590 13 C 6.019611 6.942204 6.228269 4.884525 3.599697 14 H 5.067394 6.104306 4.933182 4.274207 2.873943 15 H 6.942203 7.906652 7.049457 5.855479 4.485762 16 H 6.228277 7.049466 6.611865 4.989077 3.908039 6 7 8 9 10 6 H 0.000000 7 C 2.873949 0.000000 8 H 3.095701 2.177858 0.000000 9 H 2.558549 2.160753 1.762684 0.000000 10 H 2.666278 1.097967 3.082310 2.514597 0.000000 11 H 3.174248 1.099709 2.514597 3.059390 1.762683 12 C 4.274210 1.504208 2.772318 2.758097 2.140918 13 C 5.067404 2.521576 3.982795 3.519194 2.646799 14 H 4.887139 2.209248 2.666272 3.174239 3.095699 15 H 6.104316 3.511954 4.699781 4.335597 3.730949 16 H 4.933200 2.789975 4.534390 3.738683 2.459284 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 C 3.226932 1.333519 0.000000 14 H 2.558550 1.091868 2.093177 0.000000 15 H 4.140064 2.118947 1.086846 2.436600 0.000000 16 H 3.544098 2.118142 1.088507 3.076373 1.849606 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 -2.999174 -0.203170 0.150329 2 1 0 -3.922393 0.326544 0.370107 3 1 0 -3.036865 -1.289388 0.209970 4 6 0 -1.879458 0.441047 -0.180571 5 6 0 -0.560300 -0.212143 -0.490104 6 1 0 -1.890332 1.531934 -0.225541 7 6 0 0.560298 0.212143 0.490099 8 1 0 -0.673515 -1.304073 -0.470035 9 1 0 -0.243598 0.053233 -1.509238 10 1 0 0.673512 1.304073 0.470031 11 1 0 0.243596 -0.053233 1.509234 12 6 0 1.879455 -0.441046 0.180564 13 6 0 2.999177 0.203169 -0.150320 14 1 0 1.890327 -1.531934 0.225526 15 1 0 3.922396 -0.326549 -0.370090 16 1 0 3.036877 1.289388 -0.209947 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773097 1.3347692 1.3143451 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.365379 0.368717 0.684987 -0.032343 -0.047489 2 H 0.365379 0.568439 -0.043773 -0.024702 0.004904 -0.008201 3 H 0.368717 -0.043773 0.574892 -0.035268 -0.012413 0.006120 4 C 0.684987 -0.024702 -0.035268 4.770391 0.388361 0.367101 5 C -0.032343 0.004904 -0.012413 0.388361 5.054533 -0.056899 6 H -0.047489 -0.008201 0.006120 0.367101 -0.056899 0.610143 7 C -0.001595 -0.000103 0.000191 -0.041030 0.351928 -0.002107 8 H -0.006775 0.000054 0.007093 -0.037947 0.367802 0.005400 9 H 0.000816 -0.000207 0.000154 -0.032391 0.363104 -0.001951 10 H 0.000082 0.000005 0.000020 -0.002065 -0.038447 0.004042 11 H 0.001651 -0.000051 0.000066 0.000502 -0.044004 -0.000168 12 C -0.000045 0.000002 -0.000008 0.003959 -0.041030 0.000030 13 C -0.000001 0.000000 0.000000 -0.000045 -0.001595 0.000000 14 H 0.000000 0.000000 0.000000 0.000030 -0.002107 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000103 0.000000 16 H 0.000000 0.000000 0.000000 -0.000008 0.000191 0.000000 7 8 9 10 11 12 1 C -0.001595 -0.006775 0.000816 0.000082 0.001651 -0.000045 2 H -0.000103 0.000054 -0.000207 0.000005 -0.000051 0.000002 3 H 0.000191 0.007093 0.000154 0.000020 0.000066 -0.000008 4 C -0.041030 -0.037947 -0.032391 -0.002065 0.000502 0.003959 5 C 0.351928 0.367802 0.363104 -0.038447 -0.044004 -0.041030 6 H -0.002107 0.005400 -0.001951 0.004042 -0.000168 0.000030 7 C 5.054532 -0.038447 -0.044004 0.367802 0.363104 0.388361 8 H -0.038447 0.597703 -0.035495 0.005350 -0.004591 -0.002065 9 H -0.044004 -0.035495 0.596271 -0.004591 0.006301 0.000502 10 H 0.367802 0.005350 -0.004591 0.597703 -0.035495 -0.037947 11 H 0.363104 -0.004591 0.006301 -0.035495 0.596271 -0.032391 12 C 0.388361 -0.002065 0.000502 -0.037947 -0.032391 4.770391 13 C -0.032343 0.000082 0.001651 -0.006775 0.000816 0.684987 14 H -0.056900 0.004042 -0.000168 0.005400 -0.001951 0.367101 15 H 0.004904 0.000005 -0.000051 0.000054 -0.000207 -0.024702 16 H -0.012412 0.000020 0.000066 0.007093 0.000154 -0.035268 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000045 0.000030 0.000002 -0.000008 5 C -0.001595 -0.002107 -0.000103 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 C -0.032343 -0.056900 0.004904 -0.012412 8 H 0.000082 0.004042 0.000005 0.000020 9 H 0.001651 -0.000168 -0.000051 0.000066 10 H -0.006775 0.005400 0.000054 0.007093 11 H 0.000816 -0.001951 -0.000207 0.000154 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007051 -0.047489 0.365379 0.368717 14 H -0.047489 0.610144 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041879 5 C -0.301883 6 H 0.123972 7 C -0.301883 8 H 0.137768 9 H 0.149993 10 H 0.137768 11 H 0.149994 12 C -0.041878 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 5 C -0.014121 7 C -0.014121 12 C 0.082093 13 C -0.067972 Electronic spatial extent (au): = 926.2719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5345 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= -8.2919 XXXZ= -27.3126 YYYX= 1.1986 YYYZ= -0.9522 ZZZX= 0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= -0.4446 ZZXY= -0.0973 N-N= 2.114859745018D+02 E-N=-9.649385300207D+02 KE= 2.322230978082D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C6H10|HS3911|16-Ma r-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,-2.9983615796,0.2251041558,-0.1349917471|H,-3.9236211725,-0.283 9671381,-0.3918474742|H,-3.0317874798,1.3129498082,-0.1170174673|C,-1. 8812228523,-0.4454516972,0.1489614102|C,-0.5595562805,0.1788286002,0.5 040887426|H,-1.8963788319,-1.5367176344,0.1160271917|C,0.5594999408,-0 .1788678216,-0.5040408517|H,-0.6684872848,1.2698453101,0.5619523492|H, -0.2440302511,-0.1597852233,1.5016578269|H,0.6684306769,-1.2698844671, -0.561904974|H,0.2439744993,0.1597461355,-1.5016102749|C,1.8811659085, 0.4454110076,-0.1489104355|C,2.9983108271,-0.2251414736,0.1350268625|H ,1.8963186314,1.5366769708,-0.1159692895|H,3.9235702753,0.2839343344,0 .3918742909|H,3.0317453832,-1.3129865773,0.1170383304||Version=EM64W-G 09RevD.01|State=1-A|HF=-234.6117104|RMSD=8.065e-009|RMSF=1.373e-005|Di pole=0.0000009,-0.0000005,-0.0000039|Quadrupole=-0.1052897,1.8402822,- 1.7349925,0.0632429,0.8555893,-0.0755376|PG=C01 [X(C6H10)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 12:51:51 2014.