Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ion15hexadiene\qlo15hexadieneANTI2OPTDFT2.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; ---------------------- ANTI215hexadieneOPTDFT ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00017 -0.36814 2.80908 H 0.41944 -0.1825 3.77585 H -0.47339 -1.30508 2.60224 C 0.06891 0.58342 1.84659 H 0.54247 1.52037 2.05343 C -0.53453 0.31624 0.45516 H -1.36438 -0.35271 0.54876 H -0.86673 1.23899 0.0273 C 0.53453 -0.31624 -0.45516 H 0.86673 -1.23899 -0.0273 H 1.36438 0.35271 -0.54876 C -0.06891 -0.58342 -1.84659 H -0.54247 -1.52037 -2.05343 C -0.00017 0.36814 -2.80908 H 0.47339 1.30508 -2.60224 H -0.41944 0.1825 -3.77585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0002 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 0.000167 -0.368136 2.809078 2 1 0 0.419443 -0.182496 3.775849 3 1 0 -0.473386 -1.305080 2.602238 4 6 0 0.068914 0.583422 1.846592 5 1 0 0.542467 1.520367 2.053432 6 6 0 -0.534527 0.316238 0.455164 7 1 0 -1.364378 -0.352706 0.548759 8 1 0 -0.866733 1.238990 0.027299 9 6 0 0.534527 -0.316238 -0.455164 10 1 0 0.866733 -1.238990 -0.027299 11 1 0 1.364378 0.352706 -0.548759 12 6 0 -0.068914 -0.583422 -1.846592 13 1 0 -0.542467 -1.520367 -2.053432 14 6 0 -0.000167 0.368136 -2.809078 15 1 0 0.473386 1.305080 -2.602238 16 1 0 -0.419443 0.182496 -3.775849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691219 2.432624 2.148263 3.067328 8 H 3.327561 4.210285 3.641061 2.148263 2.483995 9 C 3.308098 4.234690 3.367701 2.514810 3.109057 10 H 3.091012 3.972427 2.952076 2.732978 3.471114 11 H 3.695370 4.458876 4.006797 2.732978 2.968227 12 C 4.661157 5.657833 4.525095 3.875582 4.473243 13 H 5.026539 6.057696 4.661157 4.473243 5.223933 14 C 5.666196 6.621218 5.683831 4.661157 5.026539 15 H 5.683831 6.549487 5.898804 4.525095 4.661157 16 H 6.621218 7.606910 6.549487 5.657833 6.057696 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514810 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968227 3.471114 2.272510 2.483995 14 C 3.308098 3.695370 3.091012 2.509019 3.327561 15 H 3.367701 4.006797 2.952076 2.691159 3.641061 16 H 4.234690 4.458876 3.972427 3.490808 4.210285 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000167 -0.368136 2.809078 2 1 0 0.419443 -0.182496 3.775849 3 1 0 -0.473386 -1.305080 2.602238 4 6 0 0.068914 0.583422 1.846592 5 1 0 0.542467 1.520367 2.053432 6 6 0 -0.534527 0.316238 0.455164 7 1 0 -1.364378 -0.352706 0.548759 8 1 0 -0.866733 1.238990 0.027299 9 6 0 0.534527 -0.316238 -0.455164 10 1 0 0.866733 -1.238990 -0.027299 11 1 0 1.364378 0.352706 -0.548759 12 6 0 -0.068914 -0.583422 -1.846592 13 1 0 -0.542467 -1.520367 -2.053432 14 6 0 -0.000167 0.368136 -2.809078 15 1 0 0.473386 1.305080 -2.602238 16 1 0 -0.419443 0.182496 -3.775849 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781187 1.4814250 1.4308005 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816328122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.79D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.600519993 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18588 -10.18587 -10.18009 -10.17989 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.80618 -0.76119 -0.70415 -0.62936 Alpha occ. eigenvalues -- -0.55452 -0.55372 -0.48364 -0.45204 -0.43976 Alpha occ. eigenvalues -- -0.40219 -0.38510 -0.38111 -0.36519 -0.34295 Alpha occ. eigenvalues -- -0.32256 -0.25502 -0.23891 Alpha virt. eigenvalues -- 0.01202 0.02584 0.10600 0.12509 0.13733 Alpha virt. eigenvalues -- 0.14733 0.16586 0.16638 0.19270 0.19717 Alpha virt. eigenvalues -- 0.19947 0.20949 0.24444 0.28973 0.30496 Alpha virt. eigenvalues -- 0.34156 0.36308 0.49246 0.50062 0.53642 Alpha virt. eigenvalues -- 0.54440 0.54760 0.57004 0.59253 0.61636 Alpha virt. eigenvalues -- 0.65577 0.65592 0.67323 0.68355 0.69959 Alpha virt. eigenvalues -- 0.72856 0.76707 0.81394 0.85524 0.86927 Alpha virt. eigenvalues -- 0.87435 0.89398 0.90984 0.91790 0.93950 Alpha virt. eigenvalues -- 0.94963 0.97162 0.98962 0.99249 1.10715 Alpha virt. eigenvalues -- 1.18021 1.23189 1.27358 1.29310 1.38724 Alpha virt. eigenvalues -- 1.39731 1.47535 1.49084 1.57093 1.59563 Alpha virt. eigenvalues -- 1.67917 1.73168 1.75446 1.82296 1.88476 Alpha virt. eigenvalues -- 1.93622 1.97399 2.01763 2.01957 2.06310 Alpha virt. eigenvalues -- 2.09837 2.14568 2.19077 2.24528 2.24546 Alpha virt. eigenvalues -- 2.33610 2.39146 2.40414 2.45225 2.48654 Alpha virt. eigenvalues -- 2.59567 2.67912 2.72608 2.77376 2.81421 Alpha virt. eigenvalues -- 2.85759 4.10931 4.14678 4.19086 4.35280 Alpha virt. eigenvalues -- 4.40088 4.51298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004958 0.368764 0.373322 0.673294 -0.047056 -0.036271 2 H 0.368764 0.566516 -0.041906 -0.028389 -0.007510 0.004884 3 H 0.373322 -0.041906 0.571362 -0.039169 0.006070 -0.012097 4 C 0.673294 -0.028389 -0.039169 4.838134 0.369054 0.369634 5 H -0.047056 -0.007510 0.006070 0.369054 0.593639 -0.047428 6 C -0.036271 0.004884 -0.012097 0.369634 -0.047428 5.038179 7 H -0.008870 0.000081 0.005649 -0.034024 0.004511 0.375099 8 H 0.003966 -0.000221 0.000198 -0.029316 -0.003736 0.368246 9 C -0.006823 -0.000037 0.000407 -0.048155 0.000603 0.367198 10 H 0.004430 -0.000144 0.000856 -0.001812 -0.000073 -0.040057 11 H -0.000007 0.000000 0.000073 -0.001454 0.001950 -0.038740 12 C 0.000164 0.000003 -0.000082 0.005791 -0.000116 -0.048155 13 H -0.000003 0.000000 0.000004 -0.000116 0.000002 0.000603 14 C -0.000004 0.000000 0.000000 0.000164 -0.000003 -0.006823 15 H 0.000000 0.000000 0.000000 -0.000082 0.000004 0.000407 16 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000037 7 8 9 10 11 12 1 C -0.008870 0.003966 -0.006823 0.004430 -0.000007 0.000164 2 H 0.000081 -0.000221 -0.000037 -0.000144 0.000000 0.000003 3 H 0.005649 0.000198 0.000407 0.000856 0.000073 -0.000082 4 C -0.034024 -0.029316 -0.048155 -0.001812 -0.001454 0.005791 5 H 0.004511 -0.003736 0.000603 -0.000073 0.001950 -0.000116 6 C 0.375099 0.368246 0.367198 -0.040057 -0.038740 -0.048155 7 H 0.582276 -0.035498 -0.038740 -0.005101 0.006114 -0.001454 8 H -0.035498 0.585207 -0.040057 0.006299 -0.005101 -0.001812 9 C -0.038740 -0.040057 5.038179 0.368246 0.375099 0.369634 10 H -0.005101 0.006299 0.368246 0.585207 -0.035498 -0.029316 11 H 0.006114 -0.005101 0.375099 -0.035498 0.582276 -0.034024 12 C -0.001454 -0.001812 0.369634 -0.029316 -0.034024 4.838134 13 H 0.001950 -0.000073 -0.047428 -0.003736 0.004511 0.369054 14 C -0.000007 0.004430 -0.036271 0.003966 -0.008870 0.673294 15 H 0.000073 0.000856 -0.012097 0.000198 0.005649 -0.039169 16 H 0.000000 -0.000144 0.004884 -0.000221 0.000081 -0.028389 13 14 15 16 1 C -0.000003 -0.000004 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000004 0.000000 0.000000 0.000000 4 C -0.000116 0.000164 -0.000082 0.000003 5 H 0.000002 -0.000003 0.000004 0.000000 6 C 0.000603 -0.006823 0.000407 -0.000037 7 H 0.001950 -0.000007 0.000073 0.000000 8 H -0.000073 0.004430 0.000856 -0.000144 9 C -0.047428 -0.036271 -0.012097 0.004884 10 H -0.003736 0.003966 0.000198 -0.000221 11 H 0.004511 -0.008870 0.005649 0.000081 12 C 0.369054 0.673294 -0.039169 -0.028389 13 H 0.593639 -0.047056 0.006070 -0.007510 14 C -0.047056 5.004958 0.373322 0.368764 15 H 0.006070 0.373322 0.571362 -0.041906 16 H -0.007510 0.368764 -0.041906 0.566516 Mulliken charges: 1 1 C -0.329863 2 H 0.137959 3 H 0.135314 4 C -0.073556 5 H 0.130090 6 C -0.294642 7 H 0.147941 8 H 0.146756 9 C -0.294642 10 H 0.146756 11 H 0.147941 12 C -0.073556 13 H 0.130090 14 C -0.329863 15 H 0.135314 16 H 0.137959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056590 4 C 0.056534 6 C 0.000055 9 C 0.000055 12 C 0.056534 14 C -0.056590 Electronic spatial extent (au): = 862.1353 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= -39.7172 YY= -35.9114 ZZ= -38.7187 XY= 1.9542 XZ= 1.3762 YZ= -0.0983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6014 YY= 2.2044 ZZ= -0.6029 XY= 1.9542 XZ= 1.3762 YZ= -0.0983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.2910 YYYY= -117.4516 ZZZZ= -940.6169 XXXY= 2.5535 XXXZ= -0.2210 YYYX= 3.7796 YYYZ= 1.7710 ZZZX= 30.8339 ZZZY= -2.6508 XXYY= -34.3356 XXZZ= -189.5365 YYZZ= -178.5211 XXYZ= 0.0840 YYXZ= 0.6365 ZZXY= 11.2105 N-N= 2.138816328122D+02 E-N=-9.699038671246D+02 KE= 2.323573714085D+02 Symmetry AG KE= 1.177505799822D+02 Symmetry AU KE= 1.146067914264D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005803878 0.033000411 -0.022945267 2 1 0.004255452 -0.002911014 0.011965863 3 1 -0.005527345 -0.011559288 0.001744865 4 6 -0.022495284 -0.038225959 0.004585583 5 1 0.006332980 0.011879889 -0.000384957 6 6 0.033826396 0.003617805 0.025960411 7 1 -0.014854341 -0.009051267 0.001389263 8 1 -0.007880496 0.013284857 -0.009124939 9 6 -0.033826396 -0.003617805 -0.025960411 10 1 0.007880496 -0.013284857 0.009124939 11 1 0.014854341 0.009051267 -0.001389263 12 6 0.022495284 0.038225959 -0.004585583 13 1 -0.006332980 -0.011879889 0.000384957 14 6 -0.005803878 -0.033000411 0.022945267 15 1 0.005527345 0.011559288 -0.001744865 16 1 -0.004255452 0.002911014 -0.011965863 ------------------------------------------------------------------- Cartesian Forces: Max 0.038225959 RMS 0.016600036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019800338 RMS 0.007843259 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.34714453D-02 EMin= 2.36822873D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05705437 RMS(Int)= 0.00126972 Iteration 2 RMS(Cart)= 0.00191609 RMS(Int)= 0.00017447 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00017446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017446 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01197 0.00000 0.03104 0.03104 2.05304 R2 2.02201 0.01223 0.00000 0.03171 0.03171 2.05371 R3 2.56096 -0.01980 0.00000 -0.03582 -0.03582 2.52514 R4 2.02201 0.01313 0.00000 0.03404 0.03404 2.05604 R5 2.91018 -0.01047 0.00000 -0.03505 -0.03505 2.87513 R6 2.02201 0.01730 0.00000 0.04485 0.04485 2.06686 R7 2.02201 0.01755 0.00000 0.04550 0.04550 2.06751 R8 2.91018 0.00820 0.00000 0.02745 0.02745 2.93763 R9 2.02201 0.01755 0.00000 0.04550 0.04550 2.06751 R10 2.02201 0.01730 0.00000 0.04485 0.04485 2.06686 R11 2.91018 -0.01047 0.00000 -0.03505 -0.03505 2.87513 R12 2.02201 0.01313 0.00000 0.03404 0.03404 2.05604 R13 2.56096 -0.01980 0.00000 -0.03582 -0.03582 2.52514 R14 2.02201 0.01223 0.00000 0.03171 0.03171 2.05371 R15 2.02201 0.01197 0.00000 0.03104 0.03104 2.05304 A1 2.09440 -0.00612 0.00000 -0.03526 -0.03526 2.05913 A2 2.09440 0.00402 0.00000 0.02315 0.02315 2.11754 A3 2.09440 0.00210 0.00000 0.01212 0.01212 2.10651 A4 2.09440 -0.00397 0.00000 -0.01289 -0.01302 2.08138 A5 2.09440 0.01347 0.00000 0.05770 0.05758 2.15198 A6 2.09440 -0.00950 0.00000 -0.04481 -0.04493 2.04947 A7 1.91063 -0.00337 0.00000 -0.01086 -0.01126 1.89938 A8 1.91063 -0.00043 0.00000 0.00920 0.00935 1.91998 A9 1.91063 0.00866 0.00000 0.04474 0.04449 1.95512 A10 1.91063 -0.00036 0.00000 -0.02653 -0.02666 1.88397 A11 1.91063 -0.00040 0.00000 0.00576 0.00551 1.91614 A12 1.91063 -0.00409 0.00000 -0.02231 -0.02266 1.88798 A13 1.91063 -0.00409 0.00000 -0.02231 -0.02266 1.88798 A14 1.91063 -0.00040 0.00000 0.00576 0.00551 1.91614 A15 1.91063 0.00866 0.00000 0.04474 0.04449 1.95512 A16 1.91063 -0.00036 0.00000 -0.02653 -0.02666 1.88397 A17 1.91063 -0.00043 0.00000 0.00920 0.00935 1.91998 A18 1.91063 -0.00337 0.00000 -0.01086 -0.01126 1.89938 A19 2.09440 -0.00950 0.00000 -0.04481 -0.04493 2.04947 A20 2.09440 0.01347 0.00000 0.05770 0.05758 2.15198 A21 2.09440 -0.00397 0.00000 -0.01289 -0.01302 2.08138 A22 2.09440 0.00210 0.00000 0.01212 0.01212 2.10651 A23 2.09440 0.00402 0.00000 0.02315 0.02315 2.11754 A24 2.09440 -0.00612 0.00000 -0.03526 -0.03526 2.05913 D1 0.00000 -0.00061 0.00000 -0.00975 -0.00960 -0.00961 D2 3.14159 -0.00137 0.00000 -0.03927 -0.03942 3.10217 D3 -3.14159 -0.00054 0.00000 -0.00801 -0.00786 3.13373 D4 0.00000 -0.00130 0.00000 -0.03752 -0.03767 -0.03767 D5 0.52360 0.00151 0.00000 -0.00964 -0.00975 0.51385 D6 2.61799 -0.00126 0.00000 -0.04315 -0.04345 2.57454 D7 -1.57080 -0.00124 0.00000 -0.03744 -0.03733 -1.60812 D8 -2.61799 0.00075 0.00000 -0.03915 -0.03906 -2.65705 D9 -0.52360 -0.00202 0.00000 -0.07266 -0.07276 -0.59635 D10 1.57080 -0.00199 0.00000 -0.06695 -0.06663 1.50416 D11 1.04720 -0.00227 0.00000 -0.02501 -0.02464 1.02255 D12 -1.04720 0.00093 0.00000 0.01762 0.01792 -1.02928 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00320 0.00000 -0.04263 -0.04256 -1.08976 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00093 0.00000 -0.01762 -0.01792 1.02928 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00320 0.00000 0.04263 0.04256 1.08976 D19 -1.04720 0.00227 0.00000 0.02501 0.02464 -1.02255 D20 -1.57080 0.00199 0.00000 0.06695 0.06663 -1.50416 D21 1.57080 0.00124 0.00000 0.03744 0.03733 1.60812 D22 0.52360 0.00202 0.00000 0.07266 0.07276 0.59635 D23 -2.61799 0.00126 0.00000 0.04315 0.04345 -2.57454 D24 2.61799 -0.00075 0.00000 0.03915 0.03906 2.65705 D25 -0.52360 -0.00151 0.00000 0.00964 0.00975 -0.51385 D26 0.00000 0.00130 0.00000 0.03752 0.03767 0.03767 D27 -3.14159 0.00137 0.00000 0.03927 0.03942 -3.10217 D28 3.14159 0.00054 0.00000 0.00801 0.00786 -3.13373 D29 0.00000 0.00061 0.00000 0.00975 0.00960 0.00961 Item Value Threshold Converged? Maximum Force 0.019800 0.000450 NO RMS Force 0.007843 0.000300 NO Maximum Displacement 0.210316 0.001800 NO RMS Displacement 0.056285 0.001200 NO Predicted change in Energy=-7.295631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013583 -0.360564 2.860254 2 1 0 0.439641 -0.168443 3.828755 3 1 0 -0.519257 -1.311276 2.713533 4 6 0 0.046694 0.539259 1.874234 5 1 0 0.552495 1.486550 2.049088 6 6 0 -0.528188 0.297487 0.486473 7 1 0 -1.379284 -0.384251 0.570862 8 1 0 -0.890885 1.238557 0.062393 9 6 0 0.528188 -0.297487 -0.486473 10 1 0 0.890885 -1.238557 -0.062393 11 1 0 1.379284 0.384251 -0.570862 12 6 0 -0.046694 -0.539259 -1.874234 13 1 0 -0.552495 -1.486550 -2.049088 14 6 0 0.013583 0.360564 -2.860254 15 1 0 0.519257 1.311276 -2.713533 16 1 0 -0.439641 0.168443 -3.828755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086424 0.000000 3 H 1.086778 1.862599 0.000000 4 C 1.336245 2.115514 2.109314 0.000000 5 H 2.095296 2.432889 3.068871 1.088011 0.000000 6 C 2.516483 3.510645 2.747362 1.521455 2.241319 7 H 2.665898 3.737502 2.487983 2.141275 3.068683 8 H 3.339891 4.235024 3.697067 2.156581 2.468158 9 C 3.390881 4.318064 3.516382 2.550474 3.100395 10 H 3.182891 4.060763 3.114410 2.761125 3.463967 11 H 3.777219 4.532662 4.155300 2.788964 2.960200 12 C 4.737975 5.735687 4.676209 3.901658 4.455938 13 H 5.065561 6.104980 4.765961 4.455938 5.182217 14 C 5.765845 6.723407 5.843464 4.737975 5.065561 15 H 5.843464 6.708012 6.116317 4.676209 4.765961 16 H 6.723407 7.715185 6.708012 5.735687 6.104980 6 7 8 9 10 6 C 0.000000 7 H 1.093733 0.000000 8 H 1.094077 1.769345 0.000000 9 C 1.554526 2.182644 2.162049 0.000000 10 H 2.162049 2.506894 3.053911 1.094077 0.000000 11 H 2.182644 3.082827 2.506894 1.093733 1.769345 12 C 2.550474 2.788964 2.761125 1.521455 2.156581 13 H 3.100395 2.960200 3.463967 2.241319 2.468158 14 C 3.390881 3.777219 3.182891 2.516483 3.339891 15 H 3.516382 4.155300 3.114410 2.747362 3.697067 16 H 4.318064 4.532662 4.060763 3.510645 4.235024 11 12 13 14 15 11 H 0.000000 12 C 2.141275 0.000000 13 H 3.068683 1.088011 0.000000 14 C 2.665898 1.336245 2.095296 0.000000 15 H 2.487983 2.109314 3.068871 1.086778 0.000000 16 H 3.737502 2.115514 2.432889 1.086424 1.862599 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013583 -0.360564 2.860254 2 1 0 0.439641 -0.168443 3.828755 3 1 0 -0.519257 -1.311276 2.713533 4 6 0 0.046694 0.539259 1.874234 5 1 0 0.552495 1.486550 2.049088 6 6 0 -0.528188 0.297487 0.486473 7 1 0 -1.379284 -0.384251 0.570862 8 1 0 -0.890885 1.238557 0.062393 9 6 0 0.528188 -0.297487 -0.486473 10 1 0 0.890885 -1.238557 -0.062393 11 1 0 1.379284 0.384251 -0.570862 12 6 0 -0.046694 -0.539259 -1.874234 13 1 0 -0.552495 -1.486550 -2.049088 14 6 0 0.013583 0.360564 -2.860254 15 1 0 0.519257 1.311276 -2.713533 16 1 0 -0.439641 0.168443 -3.828755 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5566278 1.4300038 1.3897080 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5711567250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.74D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisation15hexadiene\qlo15hexadieneANTI2OPTDFT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001797 0.001532 -0.002284 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=28029734. 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) = -234.608552590 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001051193 0.005750862 -0.002703602 2 1 -0.000794737 -0.001771388 0.000849513 3 1 -0.000136378 -0.001496539 0.002076412 4 6 -0.004454357 -0.006303748 -0.003590291 5 1 0.001710471 0.001114194 -0.001185992 6 6 0.008549899 0.002203360 0.007481557 7 1 -0.001644190 -0.001228008 -0.001893930 8 1 -0.002406698 0.000582244 -0.000692406 9 6 -0.008549899 -0.002203360 -0.007481557 10 1 0.002406698 -0.000582244 0.000692406 11 1 0.001644190 0.001228008 0.001893930 12 6 0.004454357 0.006303748 0.003590291 13 1 -0.001710471 -0.001114194 0.001185992 14 6 -0.001051193 -0.005750862 0.002703602 15 1 0.000136378 0.001496539 -0.002076412 16 1 0.000794737 0.001771388 -0.000849513 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549899 RMS 0.003409108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005578180 RMS 0.001673178 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-03 DEPred=-7.30D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6403D-01 Trust test= 1.10D+00 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01236 0.01249 Eigenvalues --- 0.02679 0.02681 0.02681 0.02718 0.04030 Eigenvalues --- 0.04032 0.05237 0.05342 0.09064 0.09080 Eigenvalues --- 0.12688 0.12867 0.14856 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16022 0.20357 0.21978 Eigenvalues --- 0.22001 0.22257 0.27309 0.28519 0.28804 Eigenvalues --- 0.37030 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38642 Eigenvalues --- 0.53930 0.54268 RFO step: Lambda=-2.51475867D-03 EMin= 2.32644355D-03 Quartic linear search produced a step of 0.25730. Iteration 1 RMS(Cart)= 0.10971443 RMS(Int)= 0.00433961 Iteration 2 RMS(Cart)= 0.00553990 RMS(Int)= 0.00007260 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00007216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007216 ClnCor: largest displacement from symmetrization is 6.28D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05304 0.00011 0.00799 -0.00511 0.00287 2.05591 R2 2.05371 0.00109 0.00816 -0.00201 0.00615 2.05987 R3 2.52514 -0.00152 -0.00922 0.00283 -0.00639 2.51875 R4 2.05604 0.00157 0.00876 -0.00083 0.00793 2.06397 R5 2.87513 -0.00558 -0.00902 -0.01769 -0.02671 2.84842 R6 2.06686 0.00190 0.01154 -0.00167 0.00987 2.07673 R7 2.06751 0.00157 0.01171 -0.00288 0.00883 2.07634 R8 2.93763 -0.00149 0.00706 -0.01128 -0.00422 2.93341 R9 2.06751 0.00157 0.01171 -0.00288 0.00883 2.07634 R10 2.06686 0.00190 0.01154 -0.00167 0.00987 2.07673 R11 2.87513 -0.00558 -0.00902 -0.01769 -0.02671 2.84842 R12 2.05604 0.00157 0.00876 -0.00083 0.00793 2.06397 R13 2.52514 -0.00152 -0.00922 0.00283 -0.00639 2.51875 R14 2.05371 0.00109 0.00816 -0.00201 0.00615 2.05987 R15 2.05304 0.00011 0.00799 -0.00511 0.00287 2.05591 A1 2.05913 -0.00302 -0.00907 -0.01651 -0.02562 2.03352 A2 2.11754 0.00129 0.00596 0.00562 0.01154 2.12908 A3 2.10651 0.00173 0.00312 0.01092 0.01401 2.12052 A4 2.08138 -0.00088 -0.00335 -0.00018 -0.00356 2.07782 A5 2.15198 0.00403 0.01482 0.01203 0.02681 2.17879 A6 2.04947 -0.00315 -0.01156 -0.01169 -0.02328 2.02619 A7 1.89938 0.00112 -0.00290 0.01874 0.01576 1.91514 A8 1.91998 0.00007 0.00240 0.00268 0.00513 1.92511 A9 1.95512 0.00044 0.01145 -0.00152 0.00982 1.96495 A10 1.88397 -0.00074 -0.00686 -0.01270 -0.01970 1.86428 A11 1.91614 -0.00096 0.00142 -0.01001 -0.00881 1.90734 A12 1.88798 0.00000 -0.00583 0.00209 -0.00391 1.88406 A13 1.88798 0.00000 -0.00583 0.00209 -0.00391 1.88406 A14 1.91614 -0.00096 0.00142 -0.01001 -0.00881 1.90734 A15 1.95512 0.00044 0.01145 -0.00152 0.00982 1.96495 A16 1.88397 -0.00074 -0.00686 -0.01270 -0.01970 1.86428 A17 1.91998 0.00007 0.00240 0.00268 0.00513 1.92511 A18 1.89938 0.00112 -0.00290 0.01874 0.01576 1.91514 A19 2.04947 -0.00315 -0.01156 -0.01169 -0.02328 2.02619 A20 2.15198 0.00403 0.01482 0.01203 0.02681 2.17879 A21 2.08138 -0.00088 -0.00335 -0.00018 -0.00356 2.07782 A22 2.10651 0.00173 0.00312 0.01092 0.01401 2.12052 A23 2.11754 0.00129 0.00596 0.00562 0.01154 2.12908 A24 2.05913 -0.00302 -0.00907 -0.01651 -0.02562 2.03352 D1 -0.00961 0.00023 -0.00247 0.01110 0.00867 -0.00094 D2 3.10217 0.00019 -0.01014 0.01753 0.00735 3.10953 D3 3.13373 -0.00013 -0.00202 -0.00443 -0.00642 3.12732 D4 -0.03767 -0.00017 -0.00969 0.00200 -0.00773 -0.04541 D5 0.51385 -0.00077 -0.00251 -0.17821 -0.18068 0.33316 D6 2.57454 -0.00096 -0.01118 -0.18091 -0.19220 2.38235 D7 -1.60812 -0.00062 -0.00960 -0.17744 -0.18706 -1.79518 D8 -2.65705 -0.00078 -0.01005 -0.17171 -0.18168 -2.83873 D9 -0.59635 -0.00096 -0.01872 -0.17442 -0.19319 -0.78955 D10 1.50416 -0.00063 -0.01714 -0.17095 -0.18805 1.31611 D11 1.02255 -0.00037 -0.00634 -0.00380 -0.01002 1.01253 D12 -1.02928 0.00106 0.00461 0.01583 0.02044 -1.00884 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.08976 -0.00142 -0.01095 -0.01963 -0.03046 -1.12022 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02928 -0.00106 -0.00461 -0.01583 -0.02044 1.00884 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.08976 0.00142 0.01095 0.01963 0.03046 1.12022 D19 -1.02255 0.00037 0.00634 0.00380 0.01002 -1.01253 D20 -1.50416 0.00063 0.01714 0.17095 0.18805 -1.31611 D21 1.60812 0.00062 0.00960 0.17744 0.18706 1.79518 D22 0.59635 0.00096 0.01872 0.17442 0.19319 0.78955 D23 -2.57454 0.00096 0.01118 0.18091 0.19220 -2.38235 D24 2.65705 0.00078 0.01005 0.17171 0.18168 2.83873 D25 -0.51385 0.00077 0.00251 0.17821 0.18068 -0.33316 D26 0.03767 0.00017 0.00969 -0.00200 0.00773 0.04541 D27 -3.10217 -0.00019 0.01014 -0.01753 -0.00735 -3.10953 D28 -3.13373 0.00013 0.00202 0.00443 0.00642 -3.12732 D29 0.00961 -0.00023 0.00247 -0.01110 -0.00867 0.00094 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.264603 0.001800 NO RMS Displacement 0.109423 0.001200 NO Predicted change in Energy=-1.958138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048115 -0.352016 2.919113 2 1 0 0.426330 -0.147361 3.876525 3 1 0 -0.636885 -1.267017 2.853554 4 6 0 0.068713 0.476694 1.881753 5 1 0 0.657657 1.389412 1.995792 6 6 0 -0.526870 0.238108 0.517799 7 1 0 -1.329324 -0.509360 0.588972 8 1 0 -0.984837 1.160646 0.135123 9 6 0 0.526870 -0.238108 -0.517799 10 1 0 0.984837 -1.160646 -0.135123 11 1 0 1.329324 0.509360 -0.588972 12 6 0 -0.068713 -0.476694 -1.881753 13 1 0 -0.657657 -1.389412 -1.995792 14 6 0 0.048115 0.352016 -2.919113 15 1 0 0.636885 1.267017 -2.853554 16 1 0 -0.426330 0.147361 -3.876525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087943 0.000000 3 H 1.090034 1.852167 0.000000 4 C 1.332863 2.120484 2.117260 0.000000 5 H 2.093611 2.439742 3.077046 1.092207 0.000000 6 C 2.518683 3.512580 2.780874 1.507319 2.216544 7 H 2.663796 3.744512 2.486332 2.144316 3.087486 8 H 3.303966 4.207180 3.661214 2.151388 2.492430 9 C 3.486538 4.396411 3.712008 2.545329 2.997344 10 H 3.324038 4.175165 3.401983 2.754624 3.339258 11 H 3.866002 4.602972 4.344247 2.773931 2.811874 12 C 4.802528 5.788894 4.834311 3.884817 4.364094 13 H 5.060042 6.099330 4.850935 4.364094 5.038319 14 C 5.881310 6.824450 6.034416 4.802528 5.060042 15 H 6.034416 6.880318 6.372982 4.834311 4.850935 16 H 6.824450 7.805362 6.880318 5.788894 6.099330 6 7 8 9 10 6 C 0.000000 7 H 1.098957 0.000000 8 H 1.098749 1.764531 0.000000 9 C 1.552293 2.178067 2.160574 0.000000 10 H 2.160574 2.510742 3.056312 1.098749 0.000000 11 H 2.178067 3.081194 2.510742 1.098957 1.764531 12 C 2.545329 2.773931 2.754624 1.507319 2.151388 13 H 2.997344 2.811874 3.339258 2.216544 2.492430 14 C 3.486538 3.866002 3.324038 2.518683 3.303966 15 H 3.712008 4.344247 3.401983 2.780874 3.661214 16 H 4.396411 4.602972 4.175165 3.512580 4.207180 11 12 13 14 15 11 H 0.000000 12 C 2.144316 0.000000 13 H 3.087486 1.092207 0.000000 14 C 2.663796 1.332863 2.093611 0.000000 15 H 2.486332 2.117260 3.077046 1.090034 0.000000 16 H 3.744512 2.120484 2.439742 1.087943 1.852167 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048115 -0.352016 2.919113 2 1 0 0.426330 -0.147361 3.876525 3 1 0 -0.636885 -1.267017 2.853554 4 6 0 0.068713 0.476694 1.881753 5 1 0 0.657657 1.389412 1.995792 6 6 0 -0.526870 0.238108 0.517799 7 1 0 -1.329324 -0.509360 0.588972 8 1 0 -0.984837 1.160646 0.135123 9 6 0 0.526870 -0.238108 -0.517799 10 1 0 0.984837 -1.160646 -0.135123 11 1 0 1.329324 0.509360 -0.588972 12 6 0 -0.068713 -0.476694 -1.881753 13 1 0 -0.657657 -1.389412 -1.995792 14 6 0 0.048115 0.352016 -2.919113 15 1 0 0.636885 1.267017 -2.853554 16 1 0 -0.426330 0.147361 -3.876525 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6707378 1.3816220 1.3594285 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1155889790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisation15hexadiene\qlo15hexadieneANTI2OPTDFT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002631 0.000948 -0.000577 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=28029734. 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) = -234.610749549 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001169046 -0.000544356 0.001650201 2 1 -0.000442614 -0.000131283 -0.000618762 3 1 0.000803682 0.000538127 0.000160951 4 6 0.000116020 0.000773592 -0.001806493 5 1 0.000619171 -0.000975601 -0.000461584 6 6 -0.000778771 -0.000560572 0.000073905 7 1 0.000684195 0.000228100 -0.000139141 8 1 -0.000300031 -0.000381254 0.000690926 9 6 0.000778771 0.000560572 -0.000073905 10 1 0.000300031 0.000381254 -0.000690926 11 1 -0.000684195 -0.000228100 0.000139141 12 6 -0.000116020 -0.000773592 0.001806493 13 1 -0.000619171 0.000975601 0.000461584 14 6 0.001169046 0.000544356 -0.001650201 15 1 -0.000803682 -0.000538127 -0.000160951 16 1 0.000442614 0.000131283 0.000618762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806493 RMS 0.000751265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088874 RMS 0.000484464 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 Update second derivatives using D2CorX and points 2 3 DE= -2.20D-03 DEPred=-1.96D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 8.4853D-01 1.9723D+00 Trust test= 1.12D+00 RLast= 6.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00237 0.01248 0.01261 Eigenvalues --- 0.02681 0.02682 0.02708 0.02715 0.03912 Eigenvalues --- 0.03931 0.05330 0.05351 0.09171 0.09323 Eigenvalues --- 0.12772 0.12969 0.15018 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.20153 0.21947 Eigenvalues --- 0.22001 0.22259 0.27133 0.28519 0.28824 Eigenvalues --- 0.37102 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.39292 Eigenvalues --- 0.53930 0.54797 RFO step: Lambda=-7.08569974D-04 EMin= 1.76241706D-03 Quartic linear search produced a step of 0.58521. Iteration 1 RMS(Cart)= 0.10946309 RMS(Int)= 0.00753184 Iteration 2 RMS(Cart)= 0.00963382 RMS(Int)= 0.00004692 Iteration 3 RMS(Cart)= 0.00005678 RMS(Int)= 0.00002930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002930 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 -0.00076 0.00168 -0.00281 -0.00113 2.05479 R2 2.05987 -0.00089 0.00360 -0.00484 -0.00124 2.05863 R3 2.51875 0.00109 -0.00374 0.00419 0.00045 2.51919 R4 2.06397 -0.00053 0.00464 -0.00410 0.00054 2.06451 R5 2.84842 -0.00106 -0.01563 0.00518 -0.01045 2.83797 R6 2.07673 -0.00066 0.00578 -0.00496 0.00082 2.07755 R7 2.07634 -0.00044 0.00517 -0.00356 0.00161 2.07794 R8 2.93341 -0.00031 -0.00247 0.00178 -0.00069 2.93272 R9 2.07634 -0.00044 0.00517 -0.00356 0.00161 2.07794 R10 2.07673 -0.00066 0.00578 -0.00496 0.00082 2.07755 R11 2.84842 -0.00106 -0.01563 0.00518 -0.01045 2.83797 R12 2.06397 -0.00053 0.00464 -0.00410 0.00054 2.06451 R13 2.51875 0.00109 -0.00374 0.00419 0.00045 2.51919 R14 2.05987 -0.00089 0.00360 -0.00484 -0.00124 2.05863 R15 2.05591 -0.00076 0.00168 -0.00281 -0.00113 2.05479 A1 2.03352 -0.00019 -0.01499 0.00851 -0.00652 2.02700 A2 2.12908 -0.00008 0.00675 -0.00493 0.00179 2.13087 A3 2.12052 0.00027 0.00820 -0.00336 0.00480 2.12531 A4 2.07782 -0.00017 -0.00208 0.00008 -0.00201 2.07581 A5 2.17879 0.00055 0.01569 -0.00588 0.00981 2.18860 A6 2.02619 -0.00038 -0.01362 0.00574 -0.00789 2.01830 A7 1.91514 0.00023 0.00922 -0.00488 0.00435 1.91948 A8 1.92511 -0.00013 0.00300 -0.00686 -0.00385 1.92126 A9 1.96495 -0.00056 0.00575 -0.00609 -0.00038 1.96457 A10 1.86428 -0.00014 -0.01153 0.00721 -0.00437 1.85991 A11 1.90734 0.00028 -0.00515 0.00916 0.00391 1.91124 A12 1.88406 0.00034 -0.00229 0.00241 0.00007 1.88414 A13 1.88406 0.00034 -0.00229 0.00241 0.00007 1.88414 A14 1.90734 0.00028 -0.00515 0.00916 0.00391 1.91124 A15 1.96495 -0.00056 0.00575 -0.00609 -0.00038 1.96457 A16 1.86428 -0.00014 -0.01153 0.00721 -0.00437 1.85991 A17 1.92511 -0.00013 0.00300 -0.00686 -0.00385 1.92126 A18 1.91514 0.00023 0.00922 -0.00488 0.00435 1.91948 A19 2.02619 -0.00038 -0.01362 0.00574 -0.00789 2.01830 A20 2.17879 0.00055 0.01569 -0.00588 0.00981 2.18860 A21 2.07782 -0.00017 -0.00208 0.00008 -0.00201 2.07581 A22 2.12052 0.00027 0.00820 -0.00336 0.00480 2.12531 A23 2.12908 -0.00008 0.00675 -0.00493 0.00179 2.13087 A24 2.03352 -0.00019 -0.01499 0.00851 -0.00652 2.02700 D1 -0.00094 0.00009 0.00507 0.00030 0.00537 0.00444 D2 3.10953 0.00010 0.00430 -0.00229 0.00201 3.11153 D3 3.12732 0.00030 -0.00376 0.01965 0.01589 -3.13998 D4 -0.04541 0.00031 -0.00453 0.01705 0.01252 -0.03288 D5 0.33316 -0.00047 -0.10574 -0.10255 -0.20825 0.12491 D6 2.38235 -0.00058 -0.11248 -0.10077 -0.21327 2.16907 D7 -1.79518 -0.00061 -0.10947 -0.10663 -0.21613 -2.01130 D8 -2.83873 -0.00046 -0.10632 -0.10516 -0.21144 -3.05017 D9 -0.78955 -0.00057 -0.11306 -0.10338 -0.21646 -1.00601 D10 1.31611 -0.00060 -0.11005 -0.10924 -0.21931 1.09680 D11 1.01253 0.00028 -0.00586 0.01088 0.00503 1.01756 D12 -1.00884 0.00011 0.01196 -0.00382 0.00810 -1.00074 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.12022 0.00017 -0.01783 0.01470 -0.00307 -1.12329 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00884 -0.00011 -0.01196 0.00382 -0.00810 1.00074 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12022 -0.00017 0.01783 -0.01470 0.00307 1.12329 D19 -1.01253 -0.00028 0.00586 -0.01088 -0.00503 -1.01756 D20 -1.31611 0.00060 0.11005 0.10924 0.21931 -1.09680 D21 1.79518 0.00061 0.10947 0.10663 0.21613 2.01130 D22 0.78955 0.00057 0.11306 0.10338 0.21646 1.00601 D23 -2.38235 0.00058 0.11248 0.10077 0.21327 -2.16907 D24 2.83873 0.00046 0.10632 0.10516 0.21144 3.05017 D25 -0.33316 0.00047 0.10574 0.10255 0.20825 -0.12491 D26 0.04541 -0.00031 0.00453 -0.01705 -0.01252 0.03288 D27 -3.10953 -0.00010 -0.00430 0.00229 -0.00201 -3.11153 D28 -3.12732 -0.00030 0.00376 -0.01965 -0.01589 3.13998 D29 0.00094 -0.00009 -0.00507 -0.00030 -0.00537 -0.00444 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.260060 0.001800 NO RMS Displacement 0.117053 0.001200 NO Predicted change in Energy=-9.754389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090539 -0.335729 2.975088 2 1 0 0.409341 -0.123259 3.917055 3 1 0 -0.756132 -1.198107 2.968833 4 6 0 0.095450 0.415284 1.889481 5 1 0 0.774889 1.268842 1.947295 6 6 0 -0.526106 0.169371 0.544652 7 1 0 -1.259262 -0.646978 0.613319 8 1 0 -1.079465 1.060865 0.215792 9 6 0 0.526106 -0.169371 -0.544652 10 1 0 1.079465 -1.060865 -0.215792 11 1 0 1.259262 0.646978 -0.613319 12 6 0 -0.095450 -0.415284 -1.889481 13 1 0 -0.774889 -1.268842 -1.947295 14 6 0 0.090539 0.335729 -2.975088 15 1 0 0.756132 1.198107 -2.968833 16 1 0 -0.409341 0.123259 -3.917055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 H 1.089380 1.847363 0.000000 4 C 1.333100 2.121229 2.119723 0.000000 5 H 2.092838 2.439574 3.077889 1.092493 0.000000 6 C 2.520290 3.511949 2.792769 1.501788 2.206543 7 H 2.653440 3.738073 2.470897 2.142950 3.096389 8 H 3.246870 4.161495 3.575855 2.144396 2.545582 9 C 3.577219 4.463473 3.879048 2.540135 2.887932 10 H 3.475118 4.290523 3.678327 2.753084 3.193626 11 H 3.957820 4.673319 4.505327 2.769864 2.679193 12 C 4.865222 5.835747 4.965131 3.873865 4.279558 13 H 5.056569 6.091417 4.916673 4.279558 4.899947 14 C 5.990679 6.914762 6.196750 4.865222 5.056569 15 H 6.196750 7.020094 6.579108 4.965131 4.916673 16 H 6.914762 7.880627 7.020094 5.835747 6.091417 6 7 8 9 10 6 C 0.000000 7 H 1.099390 0.000000 8 H 1.099599 1.762692 0.000000 9 C 1.551928 2.180951 2.160929 0.000000 10 H 2.160929 2.515626 3.057611 1.099599 0.000000 11 H 2.180951 3.085762 2.515626 1.099390 1.762692 12 C 2.540135 2.769864 2.753084 1.501788 2.144396 13 H 2.887932 2.679193 3.193626 2.206543 2.545582 14 C 3.577219 3.957820 3.475118 2.520290 3.246870 15 H 3.879048 4.505327 3.678327 2.792769 3.575855 16 H 4.463473 4.673319 4.290523 3.511949 4.161495 11 12 13 14 15 11 H 0.000000 12 C 2.142950 0.000000 13 H 3.096389 1.092493 0.000000 14 C 2.653440 1.333100 2.092838 0.000000 15 H 2.470897 2.119723 3.077889 1.089380 0.000000 16 H 3.738073 2.121229 2.439574 1.087348 1.847363 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090539 -0.335729 2.975088 2 1 0 0.409341 -0.123259 3.917055 3 1 0 -0.756132 -1.198107 2.968833 4 6 0 0.095450 0.415284 1.889481 5 1 0 0.774889 1.268842 1.947295 6 6 0 -0.526106 0.169371 0.544652 7 1 0 -1.259262 -0.646978 0.613319 8 1 0 -1.079465 1.060865 0.215792 9 6 0 0.526106 -0.169371 -0.544652 10 1 0 1.079465 -1.060865 -0.215792 11 1 0 1.259262 0.646978 -0.613319 12 6 0 -0.095450 -0.415284 -1.889481 13 1 0 -0.774889 -1.268842 -1.947295 14 6 0 0.090539 0.335729 -2.975088 15 1 0 0.756132 1.198107 -2.968833 16 1 0 -0.409341 0.123259 -3.917055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9187625 1.3436714 1.3257345 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6552085964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisation15hexadiene\qlo15hexadieneANTI2OPTDFT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002116 0.001300 -0.000580 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611620665 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000664615 -0.001036614 0.001106228 2 1 -0.000245337 0.000587680 -0.000358917 3 1 0.000343718 0.000355942 -0.000468671 4 6 0.001743535 0.000357886 0.000346229 5 1 -0.000225247 -0.000312300 0.000061552 6 6 -0.001227918 -0.000628609 -0.002166302 7 1 0.000816920 0.000461694 0.000124128 8 1 -0.000025757 0.000066676 0.000353988 9 6 0.001227918 0.000628609 0.002166302 10 1 0.000025757 -0.000066676 -0.000353988 11 1 -0.000816920 -0.000461694 -0.000124128 12 6 -0.001743535 -0.000357886 -0.000346229 13 1 0.000225247 0.000312300 -0.000061552 14 6 0.000664615 0.001036614 -0.001106228 15 1 -0.000343718 -0.000355942 0.000468671 16 1 0.000245337 -0.000587680 0.000358917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166302 RMS 0.000785307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084058 RMS 0.000373601 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 3 4 DE= -8.71D-04 DEPred=-9.75D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 1.4270D+00 2.2296D+00 Trust test= 8.93D-01 RLast= 7.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00206 0.00237 0.00237 0.01251 0.01308 Eigenvalues --- 0.02681 0.02681 0.02683 0.02740 0.03919 Eigenvalues --- 0.03923 0.05322 0.05353 0.09181 0.09304 Eigenvalues --- 0.12778 0.12972 0.15299 0.15995 0.16000 Eigenvalues --- 0.16000 0.16011 0.16016 0.20279 0.21936 Eigenvalues --- 0.22001 0.22233 0.27446 0.28519 0.28886 Eigenvalues --- 0.37104 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37268 0.38915 Eigenvalues --- 0.53930 0.54608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.81338949D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16396 -0.16396 Iteration 1 RMS(Cart)= 0.03278024 RMS(Int)= 0.00037860 Iteration 2 RMS(Cart)= 0.00060502 RMS(Int)= 0.00003343 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003343 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 -0.00031 -0.00018 -0.00043 -0.00061 2.05418 R2 2.05863 -0.00049 -0.00020 -0.00103 -0.00124 2.05739 R3 2.51919 0.00035 0.00007 0.00028 0.00035 2.51954 R4 2.06451 -0.00038 0.00009 -0.00081 -0.00072 2.06379 R5 2.83797 0.00101 -0.00171 0.00481 0.00309 2.84106 R6 2.07755 -0.00088 0.00013 -0.00227 -0.00214 2.07541 R7 2.07794 -0.00004 0.00026 0.00032 0.00058 2.07852 R8 2.93272 -0.00108 -0.00011 -0.00389 -0.00400 2.92872 R9 2.07794 -0.00004 0.00026 0.00032 0.00058 2.07852 R10 2.07755 -0.00088 0.00013 -0.00227 -0.00214 2.07541 R11 2.83797 0.00101 -0.00171 0.00481 0.00309 2.84106 R12 2.06451 -0.00038 0.00009 -0.00081 -0.00072 2.06379 R13 2.51919 0.00035 0.00007 0.00028 0.00035 2.51954 R14 2.05863 -0.00049 -0.00020 -0.00103 -0.00124 2.05739 R15 2.05479 -0.00031 -0.00018 -0.00043 -0.00061 2.05418 A1 2.02700 0.00065 -0.00107 0.00498 0.00390 2.03090 A2 2.13087 -0.00040 0.00029 -0.00278 -0.00250 2.12837 A3 2.12531 -0.00025 0.00079 -0.00222 -0.00145 2.12386 A4 2.07581 0.00009 -0.00033 0.00069 0.00025 2.07606 A5 2.18860 -0.00036 0.00161 -0.00195 -0.00046 2.18814 A6 2.01830 0.00027 -0.00129 0.00207 0.00067 2.01897 A7 1.91948 -0.00009 0.00071 -0.00316 -0.00245 1.91703 A8 1.92126 -0.00018 -0.00063 -0.00134 -0.00197 1.91929 A9 1.96457 -0.00008 -0.00006 -0.00024 -0.00030 1.96427 A10 1.85991 0.00008 -0.00072 0.00216 0.00144 1.86134 A11 1.91124 0.00002 0.00064 -0.00026 0.00038 1.91162 A12 1.88414 0.00027 0.00001 0.00308 0.00309 1.88723 A13 1.88414 0.00027 0.00001 0.00308 0.00309 1.88723 A14 1.91124 0.00002 0.00064 -0.00026 0.00038 1.91162 A15 1.96457 -0.00008 -0.00006 -0.00024 -0.00030 1.96427 A16 1.85991 0.00008 -0.00072 0.00216 0.00144 1.86134 A17 1.92126 -0.00018 -0.00063 -0.00134 -0.00197 1.91929 A18 1.91948 -0.00009 0.00071 -0.00316 -0.00245 1.91703 A19 2.01830 0.00027 -0.00129 0.00207 0.00067 2.01897 A20 2.18860 -0.00036 0.00161 -0.00195 -0.00046 2.18814 A21 2.07581 0.00009 -0.00033 0.00069 0.00025 2.07606 A22 2.12531 -0.00025 0.00079 -0.00222 -0.00145 2.12386 A23 2.13087 -0.00040 0.00029 -0.00278 -0.00250 2.12837 A24 2.02700 0.00065 -0.00107 0.00498 0.00390 2.03090 D1 0.00444 0.00021 0.00088 0.00023 0.00112 0.00555 D2 3.11153 0.00055 0.00033 0.02987 0.03020 -3.14146 D3 -3.13998 -0.00002 0.00261 -0.01023 -0.00762 3.13559 D4 -0.03288 0.00032 0.00205 0.01941 0.02146 -0.01142 D5 0.12491 -0.00027 -0.03414 -0.03566 -0.06981 0.05511 D6 2.16907 -0.00033 -0.03497 -0.03571 -0.07068 2.09839 D7 -2.01130 -0.00018 -0.03544 -0.03288 -0.06832 -2.07962 D8 -3.05017 0.00006 -0.03467 -0.00692 -0.04158 -3.09175 D9 -1.00601 -0.00001 -0.03549 -0.00697 -0.04245 -1.04846 D10 1.09680 0.00015 -0.03596 -0.00413 -0.04009 1.05671 D11 1.01756 0.00010 0.00082 -0.00029 0.00054 1.01810 D12 -1.00074 -0.00016 0.00133 -0.00440 -0.00307 -1.00381 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12329 0.00025 -0.00050 0.00411 0.00361 -1.11968 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00074 0.00016 -0.00133 0.00440 0.00307 1.00381 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12329 -0.00025 0.00050 -0.00411 -0.00361 1.11968 D19 -1.01756 -0.00010 -0.00082 0.00029 -0.00054 -1.01810 D20 -1.09680 -0.00015 0.03596 0.00413 0.04009 -1.05671 D21 2.01130 0.00018 0.03544 0.03288 0.06832 2.07962 D22 1.00601 0.00001 0.03549 0.00697 0.04245 1.04846 D23 -2.16907 0.00033 0.03497 0.03571 0.07068 -2.09839 D24 3.05017 -0.00006 0.03467 0.00692 0.04158 3.09175 D25 -0.12491 0.00027 0.03414 0.03566 0.06981 -0.05511 D26 0.03288 -0.00032 -0.00205 -0.01941 -0.02146 0.01142 D27 -3.11153 -0.00055 -0.00033 -0.02987 -0.03020 3.14146 D28 3.13998 0.00002 -0.00261 0.01023 0.00762 -3.13559 D29 -0.00444 -0.00021 -0.00088 -0.00023 -0.00112 -0.00555 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.066409 0.001800 NO RMS Displacement 0.032696 0.001200 NO Predicted change in Energy=-8.589796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098860 -0.332795 2.991423 2 1 0 0.391876 -0.106886 3.934694 3 1 0 -0.783369 -1.179417 2.993191 4 6 0 0.114010 0.393461 1.893749 5 1 0 0.806004 1.236868 1.943883 6 6 0 -0.521447 0.150962 0.552975 7 1 0 -1.233629 -0.682120 0.623268 8 1 0 -1.099716 1.034805 0.246021 9 6 0 0.521447 -0.150962 -0.552975 10 1 0 1.099716 -1.034805 -0.246021 11 1 0 1.233629 0.682120 -0.623268 12 6 0 -0.114010 -0.393461 -1.893749 13 1 0 -0.806004 -1.236868 -1.943883 14 6 0 0.098860 0.332795 -2.991423 15 1 0 0.783369 1.179417 -2.993191 16 1 0 -0.391876 0.106886 -3.934694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087023 0.000000 3 H 1.088725 1.848770 0.000000 4 C 1.333285 2.119673 2.118491 0.000000 5 H 2.092836 2.437316 3.076619 1.092111 0.000000 6 C 2.521632 3.512360 2.791624 1.503425 2.208154 7 H 2.649129 3.733458 2.463041 2.141758 3.096230 8 H 3.226341 4.139399 3.542569 2.144636 2.560339 9 C 3.602859 4.489755 3.916063 2.539460 2.870774 10 H 3.522846 4.340558 3.749588 2.755027 3.168981 11 H 3.983913 4.701712 4.540085 2.769882 2.660990 12 C 4.885572 5.857371 4.994792 3.875098 4.269873 13 H 5.067015 6.104870 4.937459 4.269873 4.881871 14 C 6.023001 6.946242 6.235440 4.885572 5.067015 15 H 6.235440 7.057154 6.622350 4.994792 4.937459 16 H 6.946242 7.911210 7.057154 5.857371 6.104870 6 7 8 9 10 6 C 0.000000 7 H 1.098257 0.000000 8 H 1.099907 1.762975 0.000000 9 C 1.549810 2.178524 2.161622 0.000000 10 H 2.161622 2.514865 3.059885 1.099907 0.000000 11 H 2.178524 3.082590 2.514865 1.098257 1.762975 12 C 2.539460 2.769882 2.755027 1.503425 2.144636 13 H 2.870774 2.660990 3.168981 2.208154 2.560339 14 C 3.602859 3.983913 3.522846 2.521632 3.226341 15 H 3.916063 4.540085 3.749588 2.791624 3.542569 16 H 4.489755 4.701712 4.340558 3.512360 4.139399 11 12 13 14 15 11 H 0.000000 12 C 2.141758 0.000000 13 H 3.096230 1.092111 0.000000 14 C 2.649129 1.333285 2.092836 0.000000 15 H 2.463041 2.118491 3.076619 1.088725 0.000000 16 H 3.733458 2.119673 2.437316 1.087023 1.848770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098860 -0.332795 2.991423 2 1 0 0.391876 -0.106886 3.934694 3 1 0 -0.783369 -1.179417 2.993191 4 6 0 0.114010 0.393461 1.893749 5 1 0 0.806004 1.236868 1.943883 6 6 0 -0.521447 0.150962 0.552975 7 1 0 -1.233629 -0.682120 0.623268 8 1 0 -1.099716 1.034805 0.246021 9 6 0 0.521447 -0.150962 -0.552975 10 1 0 1.099716 -1.034805 -0.246021 11 1 0 1.233629 0.682120 -0.623268 12 6 0 -0.114010 -0.393461 -1.893749 13 1 0 -0.806004 -1.236868 -1.943883 14 6 0 0.098860 0.332795 -2.991423 15 1 0 0.783369 1.179417 -2.993191 16 1 0 -0.391876 0.106886 -3.934694 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3307182 1.3339100 1.3132567 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4695180533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisation15hexadiene\qlo15hexadieneANTI2OPTDFT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000931 -0.000450 0.001089 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611693967 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000400999 -0.000271490 0.000443468 2 1 0.000170751 0.000001308 -0.000217610 3 1 0.000179522 0.000002207 -0.000189630 4 6 -0.000309893 0.000925496 0.000407068 5 1 0.000099836 -0.000243479 -0.000067767 6 6 0.000500249 -0.000673025 -0.000920223 7 1 0.000116621 0.000148117 0.000097500 8 1 0.000131381 0.000007116 0.000318857 9 6 -0.000500249 0.000673025 0.000920223 10 1 -0.000131381 -0.000007116 -0.000318857 11 1 -0.000116621 -0.000148117 -0.000097500 12 6 0.000309893 -0.000925496 -0.000407068 13 1 -0.000099836 0.000243479 0.000067767 14 6 0.000400999 0.000271490 -0.000443468 15 1 -0.000179522 -0.000002207 0.000189630 16 1 -0.000170751 -0.000001308 0.000217610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925496 RMS 0.000380901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471911 RMS 0.000183134 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 4 5 DE= -7.33D-05 DEPred=-8.59D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.4000D+00 6.1776D-01 Trust test= 8.53D-01 RLast= 2.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00237 0.01249 0.01561 Eigenvalues --- 0.02594 0.02681 0.02682 0.03071 0.03924 Eigenvalues --- 0.04014 0.05308 0.05318 0.09114 0.09184 Eigenvalues --- 0.12775 0.12945 0.14528 0.15945 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.20040 0.21939 Eigenvalues --- 0.22000 0.22614 0.26849 0.28519 0.28580 Eigenvalues --- 0.37064 0.37142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.38640 Eigenvalues --- 0.53930 0.54504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.82434616D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83289 0.20268 -0.03557 Iteration 1 RMS(Cart)= 0.00213430 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 7.13D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05418 -0.00011 0.00006 -0.00047 -0.00040 2.05377 R2 2.05739 -0.00012 0.00016 -0.00064 -0.00048 2.05691 R3 2.51954 0.00017 -0.00004 0.00047 0.00043 2.51997 R4 2.06379 -0.00012 0.00014 -0.00063 -0.00049 2.06330 R5 2.84106 0.00030 -0.00089 0.00251 0.00163 2.84269 R6 2.07541 -0.00019 0.00039 -0.00123 -0.00085 2.07456 R7 2.07852 -0.00015 -0.00004 -0.00045 -0.00049 2.07803 R8 2.92872 -0.00044 0.00064 -0.00250 -0.00186 2.92686 R9 2.07852 -0.00015 -0.00004 -0.00045 -0.00049 2.07803 R10 2.07541 -0.00019 0.00039 -0.00123 -0.00085 2.07456 R11 2.84106 0.00030 -0.00089 0.00251 0.00163 2.84269 R12 2.06379 -0.00012 0.00014 -0.00063 -0.00049 2.06330 R13 2.51954 0.00017 -0.00004 0.00047 0.00043 2.51997 R14 2.05739 -0.00012 0.00016 -0.00064 -0.00048 2.05691 R15 2.05418 -0.00011 0.00006 -0.00047 -0.00040 2.05377 A1 2.03090 0.00023 -0.00088 0.00278 0.00189 2.03278 A2 2.12837 -0.00014 0.00048 -0.00160 -0.00112 2.12725 A3 2.12386 -0.00008 0.00041 -0.00112 -0.00071 2.12315 A4 2.07606 0.00011 -0.00011 0.00062 0.00051 2.07657 A5 2.18814 -0.00022 0.00043 -0.00182 -0.00139 2.18676 A6 2.01897 0.00011 -0.00039 0.00118 0.00080 2.01977 A7 1.91703 -0.00018 0.00056 -0.00148 -0.00092 1.91611 A8 1.91929 -0.00038 0.00019 -0.00314 -0.00294 1.91635 A9 1.96427 0.00047 0.00004 0.00163 0.00167 1.96594 A10 1.86134 0.00009 -0.00040 0.00094 0.00054 1.86188 A11 1.91162 -0.00007 0.00008 0.00045 0.00053 1.91215 A12 1.88723 0.00005 -0.00051 0.00162 0.00110 1.88833 A13 1.88723 0.00005 -0.00051 0.00162 0.00110 1.88833 A14 1.91162 -0.00007 0.00008 0.00045 0.00053 1.91215 A15 1.96427 0.00047 0.00004 0.00163 0.00167 1.96594 A16 1.86134 0.00009 -0.00040 0.00094 0.00054 1.86188 A17 1.91929 -0.00038 0.00019 -0.00314 -0.00294 1.91635 A18 1.91703 -0.00018 0.00056 -0.00148 -0.00092 1.91611 A19 2.01897 0.00011 -0.00039 0.00118 0.00080 2.01977 A20 2.18814 -0.00022 0.00043 -0.00182 -0.00139 2.18676 A21 2.07606 0.00011 -0.00011 0.00062 0.00051 2.07657 A22 2.12386 -0.00008 0.00041 -0.00112 -0.00071 2.12315 A23 2.12837 -0.00014 0.00048 -0.00160 -0.00112 2.12725 A24 2.03090 0.00023 -0.00088 0.00278 0.00189 2.03278 D1 0.00555 -0.00006 0.00000 0.00169 0.00170 0.00725 D2 -3.14146 -0.00026 -0.00497 -0.00298 -0.00795 3.13378 D3 3.13559 0.00025 0.00184 0.00787 0.00971 -3.13789 D4 -0.01142 0.00005 -0.00314 0.00320 0.00006 -0.01136 D5 0.05511 0.00021 0.00426 0.00048 0.00474 0.05984 D6 2.09839 -0.00001 0.00422 -0.00111 0.00312 2.10151 D7 -2.07962 0.00010 0.00373 -0.00016 0.00357 -2.07605 D8 -3.09175 0.00002 -0.00057 -0.00405 -0.00463 -3.09638 D9 -1.04846 -0.00020 -0.00061 -0.00565 -0.00625 -1.05471 D10 1.05671 -0.00009 -0.00110 -0.00469 -0.00579 1.05092 D11 1.01810 0.00014 0.00009 0.00179 0.00188 1.01998 D12 -1.00381 0.00005 0.00080 -0.00046 0.00034 -1.00347 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11968 0.00009 -0.00071 0.00225 0.00154 -1.11815 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00381 -0.00005 -0.00080 0.00046 -0.00034 1.00347 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11968 -0.00009 0.00071 -0.00225 -0.00154 1.11815 D19 -1.01810 -0.00014 -0.00009 -0.00179 -0.00188 -1.01998 D20 -1.05671 0.00009 0.00110 0.00469 0.00579 -1.05092 D21 2.07962 -0.00010 -0.00373 0.00016 -0.00357 2.07605 D22 1.04846 0.00020 0.00061 0.00565 0.00625 1.05471 D23 -2.09839 0.00001 -0.00422 0.00111 -0.00312 -2.10151 D24 3.09175 -0.00002 0.00057 0.00405 0.00463 3.09638 D25 -0.05511 -0.00021 -0.00426 -0.00048 -0.00474 -0.05984 D26 0.01142 -0.00005 0.00314 -0.00320 -0.00006 0.01136 D27 3.14146 0.00026 0.00497 0.00298 0.00795 -3.13378 D28 -3.13559 -0.00025 -0.00184 -0.00787 -0.00971 3.13789 D29 -0.00555 0.00006 0.00000 -0.00169 -0.00170 -0.00725 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.006276 0.001800 NO RMS Displacement 0.002140 0.001200 NO Predicted change in Energy=-1.282499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100713 -0.331468 2.991320 2 1 0 0.393192 -0.108077 3.933291 3 1 0 -0.781900 -1.180440 2.990064 4 6 0 0.111711 0.396782 1.894607 5 1 0 0.807032 1.237146 1.944112 6 6 0 -0.521353 0.151343 0.552271 7 1 0 -1.233188 -0.681340 0.623800 8 1 0 -1.099361 1.035217 0.245851 9 6 0 0.521353 -0.151343 -0.552271 10 1 0 1.099361 -1.035217 -0.245851 11 1 0 1.233188 0.681340 -0.623800 12 6 0 -0.111711 -0.396782 -1.894607 13 1 0 -0.807032 -1.237146 -1.944112 14 6 0 0.100713 0.331468 -2.991320 15 1 0 0.781900 1.180440 -2.990064 16 1 0 -0.393192 0.108077 -3.933291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086809 0.000000 3 H 1.088472 1.849454 0.000000 4 C 1.333512 2.119044 2.118065 0.000000 5 H 2.093131 2.436745 3.076271 1.091849 0.000000 6 C 2.521707 3.512120 2.790048 1.504286 2.209252 7 H 2.647653 3.731820 2.460075 2.141507 3.096177 8 H 3.225327 4.139088 3.541275 2.143057 2.561094 9 C 3.602284 4.487601 3.912243 2.540759 2.870791 10 H 3.523452 4.338605 3.745848 2.758193 3.169389 11 H 3.984240 4.700622 4.537270 2.771471 2.661710 12 C 4.886376 5.856848 4.992322 3.877860 4.271952 13 H 5.067310 6.104032 4.934566 4.271952 4.883197 14 C 6.022628 6.944710 6.232322 4.886376 5.067310 15 H 6.232322 7.052958 6.616733 4.992322 4.934566 16 H 6.944710 7.908745 7.052958 5.856848 6.104032 6 7 8 9 10 6 C 0.000000 7 H 1.097810 0.000000 8 H 1.099645 1.762760 0.000000 9 C 1.548828 2.177717 2.161397 0.000000 10 H 2.161397 2.514419 3.059876 1.099645 0.000000 11 H 2.177717 3.081625 2.514419 1.097810 1.762760 12 C 2.540759 2.771471 2.758193 1.504286 2.143057 13 H 2.870791 2.661710 3.169389 2.209252 2.561094 14 C 3.602284 3.984240 3.523452 2.521707 3.225327 15 H 3.912243 4.537270 3.745848 2.790048 3.541275 16 H 4.487601 4.700622 4.338605 3.512120 4.139088 11 12 13 14 15 11 H 0.000000 12 C 2.141507 0.000000 13 H 3.096177 1.091849 0.000000 14 C 2.647653 1.333512 2.093131 0.000000 15 H 2.460075 2.118065 3.076271 1.088472 0.000000 16 H 3.731820 2.119044 2.436745 1.086809 1.849454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100713 -0.331468 2.991320 2 1 0 0.393192 -0.108077 3.933291 3 1 0 -0.781900 -1.180440 2.990064 4 6 0 0.111711 0.396782 1.894607 5 1 0 0.807032 1.237146 1.944112 6 6 0 -0.521353 0.151343 0.552271 7 1 0 -1.233188 -0.681340 0.623800 8 1 0 -1.099361 1.035217 0.245851 9 6 0 0.521353 -0.151343 -0.552271 10 1 0 1.099361 -1.035217 -0.245851 11 1 0 1.233188 0.681340 -0.623800 12 6 0 -0.111711 -0.396782 -1.894607 13 1 0 -0.807032 -1.237146 -1.944112 14 6 0 0.100713 0.331468 -2.991320 15 1 0 0.781900 1.180440 -2.990064 16 1 0 -0.393192 0.108077 -3.933291 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3086271 1.3338741 1.3132321 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4614807675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisation15hexadiene\qlo15hexadieneANTI2OPTDFT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 0.000238 -0.000168 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611705152 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000059577 -0.000077342 -0.000059103 2 1 -0.000001366 0.000032131 0.000024319 3 1 -0.000058435 0.000016430 -0.000006688 4 6 -0.000000386 -0.000096350 0.000010700 5 1 -0.000068558 0.000075717 -0.000007976 6 6 0.000363216 -0.000109772 -0.000208619 7 1 -0.000092518 -0.000030693 0.000080274 8 1 -0.000037602 0.000046225 0.000006271 9 6 -0.000363216 0.000109772 0.000208619 10 1 0.000037602 -0.000046225 -0.000006271 11 1 0.000092518 0.000030693 -0.000080274 12 6 0.000000386 0.000096350 -0.000010700 13 1 0.000068558 -0.000075717 0.000007976 14 6 -0.000059577 0.000077342 0.000059103 15 1 0.000058435 -0.000016430 0.000006688 16 1 0.000001366 -0.000032131 -0.000024319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363216 RMS 0.000101100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252488 RMS 0.000050114 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 4 5 6 DE= -1.12D-05 DEPred=-1.28D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.4000D+00 7.7499D-02 Trust test= 8.72D-01 RLast= 2.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00237 0.00237 0.01250 0.01647 Eigenvalues --- 0.02679 0.02681 0.02681 0.03447 0.03915 Eigenvalues --- 0.04005 0.05313 0.05321 0.08214 0.09203 Eigenvalues --- 0.12785 0.13137 0.14292 0.15892 0.15999 Eigenvalues --- 0.16000 0.16000 0.16035 0.19962 0.21923 Eigenvalues --- 0.21943 0.22000 0.26867 0.28519 0.28570 Eigenvalues --- 0.37125 0.37168 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37287 0.39025 Eigenvalues --- 0.53930 0.54595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.66043910D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93780 0.07666 -0.03767 0.02321 Iteration 1 RMS(Cart)= 0.00195550 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.70D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05377 0.00003 0.00004 0.00000 0.00004 2.05381 R2 2.05691 0.00002 0.00004 -0.00003 0.00001 2.05693 R3 2.51997 -0.00003 -0.00003 0.00003 0.00000 2.51997 R4 2.06330 0.00002 0.00001 -0.00001 0.00000 2.06330 R5 2.84269 -0.00006 0.00019 -0.00028 -0.00009 2.84260 R6 2.07456 0.00008 0.00000 0.00016 0.00016 2.07472 R7 2.07803 0.00006 0.00000 0.00006 0.00007 2.07809 R8 2.92686 -0.00025 0.00007 -0.00097 -0.00090 2.92596 R9 2.07803 0.00006 0.00000 0.00006 0.00007 2.07809 R10 2.07456 0.00008 0.00000 0.00016 0.00016 2.07472 R11 2.84269 -0.00006 0.00019 -0.00028 -0.00009 2.84260 R12 2.06330 0.00002 0.00001 -0.00001 0.00000 2.06330 R13 2.51997 -0.00003 -0.00003 0.00003 0.00000 2.51997 R14 2.05691 0.00002 0.00004 -0.00003 0.00001 2.05693 R15 2.05377 0.00003 0.00004 0.00000 0.00004 2.05381 A1 2.03278 0.00003 0.00009 0.00019 0.00028 2.03306 A2 2.12725 -0.00001 -0.00001 -0.00013 -0.00014 2.12711 A3 2.12315 -0.00002 -0.00009 -0.00006 -0.00015 2.12300 A4 2.07657 0.00005 0.00002 0.00030 0.00032 2.07689 A5 2.18676 -0.00002 -0.00015 -0.00010 -0.00025 2.18651 A6 2.01977 -0.00003 0.00014 -0.00020 -0.00005 2.01972 A7 1.91611 -0.00007 -0.00008 -0.00044 -0.00052 1.91559 A8 1.91635 -0.00003 0.00024 -0.00081 -0.00057 1.91578 A9 1.96594 0.00006 -0.00010 0.00053 0.00043 1.96637 A10 1.86188 -0.00001 0.00009 -0.00025 -0.00016 1.86172 A11 1.91215 0.00006 -0.00012 0.00086 0.00074 1.91288 A12 1.88833 -0.00001 -0.00003 0.00009 0.00006 1.88839 A13 1.88833 -0.00001 -0.00003 0.00009 0.00006 1.88839 A14 1.91215 0.00006 -0.00012 0.00086 0.00074 1.91288 A15 1.96594 0.00006 -0.00010 0.00053 0.00043 1.96637 A16 1.86188 -0.00001 0.00009 -0.00025 -0.00016 1.86172 A17 1.91635 -0.00003 0.00024 -0.00081 -0.00057 1.91578 A18 1.91611 -0.00007 -0.00008 -0.00044 -0.00052 1.91559 A19 2.01977 -0.00003 0.00014 -0.00020 -0.00005 2.01972 A20 2.18676 -0.00002 -0.00015 -0.00010 -0.00025 2.18651 A21 2.07657 0.00005 0.00002 0.00030 0.00032 2.07689 A22 2.12315 -0.00002 -0.00009 -0.00006 -0.00015 2.12300 A23 2.12725 -0.00001 -0.00001 -0.00013 -0.00014 2.12711 A24 2.03278 0.00003 0.00009 0.00019 0.00028 2.03306 D1 0.00725 0.00001 -0.00021 -0.00028 -0.00050 0.00675 D2 3.13378 0.00004 0.00088 0.00017 0.00105 3.13483 D3 -3.13789 -0.00008 -0.00108 -0.00135 -0.00243 -3.14032 D4 -0.01136 -0.00004 0.00002 -0.00089 -0.00088 -0.01224 D5 0.05984 0.00004 0.00353 0.00035 0.00388 0.06372 D6 2.10151 -0.00003 0.00373 -0.00069 0.00304 2.10455 D7 -2.07605 -0.00003 0.00381 -0.00080 0.00301 -2.07304 D8 -3.09638 0.00007 0.00459 0.00079 0.00539 -3.09099 D9 -1.05471 0.00000 0.00480 -0.00025 0.00455 -1.05016 D10 1.05092 0.00001 0.00487 -0.00036 0.00452 1.05543 D11 1.01998 0.00001 -0.00023 0.00063 0.00040 1.02038 D12 -1.00347 -0.00001 -0.00025 0.00042 0.00016 -1.00331 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11815 0.00002 0.00003 0.00021 0.00024 -1.11791 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00347 0.00001 0.00025 -0.00042 -0.00016 1.00331 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11815 -0.00002 -0.00003 -0.00021 -0.00024 1.11791 D19 -1.01998 -0.00001 0.00023 -0.00063 -0.00040 -1.02038 D20 -1.05092 -0.00001 -0.00487 0.00036 -0.00452 -1.05543 D21 2.07605 0.00003 -0.00381 0.00080 -0.00301 2.07304 D22 1.05471 0.00000 -0.00480 0.00025 -0.00455 1.05016 D23 -2.10151 0.00003 -0.00373 0.00069 -0.00304 -2.10455 D24 3.09638 -0.00007 -0.00459 -0.00079 -0.00539 3.09099 D25 -0.05984 -0.00004 -0.00353 -0.00035 -0.00388 -0.06372 D26 0.01136 0.00004 -0.00002 0.00089 0.00088 0.01224 D27 -3.13378 -0.00004 -0.00088 -0.00017 -0.00105 -3.13483 D28 3.13789 0.00008 0.00108 0.00135 0.00243 3.14032 D29 -0.00725 -0.00001 0.00021 0.00028 0.00050 -0.00675 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004909 0.001800 NO RMS Displacement 0.001956 0.001200 NO Predicted change in Energy=-9.475796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099793 -0.332143 2.990453 2 1 0 0.393042 -0.108296 3.932900 3 1 0 -0.780445 -1.181553 2.988329 4 6 0 0.111731 0.397494 1.894487 5 1 0 0.804698 1.239744 1.944949 6 6 0 -0.521009 0.152221 0.552022 7 1 0 -1.234486 -0.679096 0.624376 8 1 0 -1.097622 1.036993 0.245442 9 6 0 0.521009 -0.152221 -0.552022 10 1 0 1.097622 -1.036993 -0.245442 11 1 0 1.234486 0.679096 -0.624376 12 6 0 -0.111731 -0.397494 -1.894487 13 1 0 -0.804698 -1.239744 -1.944949 14 6 0 0.099793 0.332143 -2.990453 15 1 0 0.780445 1.181553 -2.988329 16 1 0 -0.393042 0.108296 -3.932900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086830 0.000000 3 H 1.088480 1.849639 0.000000 4 C 1.333512 2.118982 2.117984 0.000000 5 H 2.093325 2.436928 3.076361 1.091849 0.000000 6 C 2.521503 3.511936 2.789597 1.504238 2.209174 7 H 2.646927 3.731084 2.459042 2.141151 3.095825 8 H 3.225722 4.138975 3.542030 2.142626 2.558956 9 C 3.600957 4.486962 3.909909 2.540689 2.872788 10 H 3.521594 4.337908 3.742366 2.758447 3.172877 11 H 3.983704 4.700721 4.535813 2.772102 2.664672 12 C 4.885391 5.856353 4.990372 3.877920 4.273366 13 H 5.067428 6.104414 4.933681 4.273366 4.885624 14 C 6.020992 6.943543 6.229922 4.885391 5.067428 15 H 6.229922 7.051042 6.613704 4.990372 4.933681 16 H 6.943543 7.907948 7.051042 5.856353 6.104414 6 7 8 9 10 6 C 0.000000 7 H 1.097895 0.000000 8 H 1.099680 1.762749 0.000000 9 C 1.548353 2.177906 2.161052 0.000000 10 H 2.161052 2.514638 3.059654 1.099680 0.000000 11 H 2.177906 3.082190 2.514638 1.097895 1.762749 12 C 2.540689 2.772102 2.758447 1.504238 2.142626 13 H 2.872788 2.664672 3.172877 2.209174 2.558956 14 C 3.600957 3.983704 3.521594 2.521503 3.225722 15 H 3.909909 4.535813 3.742366 2.789597 3.542030 16 H 4.486962 4.700721 4.337908 3.511936 4.138975 11 12 13 14 15 11 H 0.000000 12 C 2.141151 0.000000 13 H 3.095825 1.091849 0.000000 14 C 2.646927 1.333512 2.093325 0.000000 15 H 2.459042 2.117984 3.076361 1.088480 0.000000 16 H 3.731084 2.118982 2.436928 1.086830 1.849639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099793 -0.332143 2.990453 2 1 0 0.393042 -0.108296 3.932900 3 1 0 -0.780445 -1.181553 2.988329 4 6 0 0.111731 0.397494 1.894487 5 1 0 0.804698 1.239744 1.944949 6 6 0 -0.521009 0.152221 0.552022 7 1 0 -1.234486 -0.679096 0.624376 8 1 0 -1.097622 1.036993 0.245442 9 6 0 0.521009 -0.152221 -0.552022 10 1 0 1.097622 -1.036993 -0.245442 11 1 0 1.234486 0.679096 -0.624376 12 6 0 -0.111731 -0.397494 -1.894487 13 1 0 -0.804698 -1.239744 -1.944949 14 6 0 0.099793 0.332143 -2.990453 15 1 0 0.780445 1.181553 -2.988329 16 1 0 -0.393042 0.108296 -3.932900 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2937680 1.3343577 1.3138007 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4760879281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisation15hexadiene\qlo15hexadieneANTI2OPTDFT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000063 0.000029 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611706179 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000013312 0.000025097 -0.000024549 2 1 -0.000001984 -0.000006234 0.000015975 3 1 0.000003335 -0.000021942 -0.000005030 4 6 -0.000033042 -0.000046405 0.000032025 5 1 0.000003167 0.000010621 -0.000002450 6 6 0.000139447 0.000000174 -0.000054123 7 1 -0.000026457 -0.000029090 -0.000000039 8 1 -0.000044890 0.000018241 -0.000011349 9 6 -0.000139447 -0.000000174 0.000054123 10 1 0.000044890 -0.000018241 0.000011349 11 1 0.000026457 0.000029090 0.000000039 12 6 0.000033042 0.000046405 -0.000032025 13 1 -0.000003167 -0.000010621 0.000002450 14 6 -0.000013312 -0.000025097 0.000024549 15 1 -0.000003335 0.000021942 0.000005030 16 1 0.000001984 0.000006234 -0.000015975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139447 RMS 0.000037094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079865 RMS 0.000015947 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.03D-06 DEPred=-9.48D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.4000D+00 4.5264D-02 Trust test= 1.08D+00 RLast= 1.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00237 0.00237 0.01250 0.01649 Eigenvalues --- 0.02681 0.02681 0.02709 0.03532 0.03912 Eigenvalues --- 0.04024 0.05311 0.05313 0.07938 0.09209 Eigenvalues --- 0.12789 0.13153 0.14415 0.15790 0.15999 Eigenvalues --- 0.16000 0.16000 0.16020 0.20048 0.21158 Eigenvalues --- 0.21943 0.22000 0.26454 0.27619 0.28519 Eigenvalues --- 0.37041 0.37175 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.38703 Eigenvalues --- 0.53930 0.54575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.54708382D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05271 -0.04685 -0.00383 -0.00170 -0.00032 Iteration 1 RMS(Cart)= 0.00010330 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.22D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05381 0.00001 0.00000 0.00004 0.00003 2.05385 R2 2.05693 0.00001 0.00000 0.00003 0.00002 2.05695 R3 2.51997 -0.00002 0.00000 -0.00004 -0.00004 2.51994 R4 2.06330 0.00001 0.00000 0.00004 0.00004 2.06333 R5 2.84260 0.00001 0.00001 0.00001 0.00002 2.84262 R6 2.07472 0.00004 0.00000 0.00010 0.00010 2.07482 R7 2.07809 0.00004 0.00000 0.00013 0.00013 2.07822 R8 2.92596 -0.00008 -0.00007 -0.00030 -0.00037 2.92560 R9 2.07809 0.00004 0.00000 0.00013 0.00013 2.07822 R10 2.07472 0.00004 0.00000 0.00010 0.00010 2.07482 R11 2.84260 0.00001 0.00001 0.00001 0.00002 2.84262 R12 2.06330 0.00001 0.00000 0.00004 0.00004 2.06333 R13 2.51997 -0.00002 0.00000 -0.00004 -0.00004 2.51994 R14 2.05693 0.00001 0.00000 0.00003 0.00002 2.05695 R15 2.05381 0.00001 0.00000 0.00004 0.00003 2.05385 A1 2.03306 0.00000 0.00003 -0.00005 -0.00001 2.03305 A2 2.12711 0.00001 -0.00002 0.00007 0.00006 2.12717 A3 2.12300 -0.00001 -0.00001 -0.00003 -0.00004 2.12296 A4 2.07689 0.00000 0.00002 0.00000 0.00002 2.07690 A5 2.18651 0.00001 -0.00002 0.00009 0.00007 2.18658 A6 2.01972 -0.00001 0.00000 -0.00009 -0.00009 2.01963 A7 1.91559 -0.00001 -0.00004 -0.00006 -0.00009 1.91550 A8 1.91578 0.00000 -0.00005 0.00007 0.00001 1.91579 A9 1.96637 0.00001 0.00003 0.00011 0.00014 1.96651 A10 1.86172 -0.00001 0.00000 -0.00017 -0.00018 1.86154 A11 1.91288 0.00000 0.00004 -0.00003 0.00001 1.91289 A12 1.88839 0.00000 0.00002 0.00008 0.00009 1.88849 A13 1.88839 0.00000 0.00002 0.00008 0.00009 1.88849 A14 1.91288 0.00000 0.00004 -0.00003 0.00001 1.91289 A15 1.96637 0.00001 0.00003 0.00011 0.00014 1.96651 A16 1.86172 -0.00001 0.00000 -0.00017 -0.00018 1.86154 A17 1.91578 0.00000 -0.00005 0.00007 0.00001 1.91579 A18 1.91559 -0.00001 -0.00004 -0.00006 -0.00009 1.91550 A19 2.01972 -0.00001 0.00000 -0.00009 -0.00009 2.01963 A20 2.18651 0.00001 -0.00002 0.00009 0.00007 2.18658 A21 2.07689 0.00000 0.00002 0.00000 0.00002 2.07690 A22 2.12300 -0.00001 -0.00001 -0.00003 -0.00004 2.12296 A23 2.12711 0.00001 -0.00002 0.00007 0.00006 2.12717 A24 2.03306 0.00000 0.00003 -0.00005 -0.00001 2.03305 D1 0.00675 0.00000 -0.00001 0.00015 0.00013 0.00689 D2 3.13483 0.00000 0.00007 0.00011 0.00018 3.13501 D3 -3.14032 0.00001 -0.00008 0.00027 0.00019 -3.14013 D4 -0.01224 0.00001 0.00000 0.00023 0.00023 -0.01200 D5 0.06372 0.00000 0.00002 0.00005 0.00007 0.06380 D6 2.10455 -0.00001 -0.00003 -0.00016 -0.00019 2.10436 D7 -2.07304 0.00000 -0.00003 0.00006 0.00003 -2.07301 D8 -3.09099 0.00000 0.00010 0.00001 0.00012 -3.09087 D9 -1.05016 -0.00001 0.00005 -0.00019 -0.00014 -1.05031 D10 1.05543 0.00000 0.00005 0.00002 0.00008 1.05551 D11 1.02038 -0.00001 0.00003 -0.00021 -0.00017 1.02021 D12 -1.00331 0.00000 0.00001 -0.00002 -0.00002 -1.00332 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11791 -0.00001 0.00003 -0.00018 -0.00015 -1.11806 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00331 0.00000 -0.00001 0.00002 0.00002 1.00332 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11791 0.00001 -0.00003 0.00018 0.00015 1.11806 D19 -1.02038 0.00001 -0.00003 0.00021 0.00017 -1.02021 D20 -1.05543 0.00000 -0.00005 -0.00002 -0.00008 -1.05551 D21 2.07304 0.00000 0.00003 -0.00006 -0.00003 2.07301 D22 1.05016 0.00001 -0.00005 0.00019 0.00014 1.05031 D23 -2.10455 0.00001 0.00003 0.00016 0.00019 -2.10436 D24 3.09099 0.00000 -0.00010 -0.00001 -0.00012 3.09087 D25 -0.06372 0.00000 -0.00002 -0.00005 -0.00007 -0.06380 D26 0.01224 -0.00001 0.00000 -0.00023 -0.00023 0.01200 D27 -3.13483 0.00000 -0.00007 -0.00011 -0.00018 -3.13501 D28 3.14032 -0.00001 0.00008 -0.00027 -0.00019 3.14013 D29 -0.00675 0.00000 0.00001 -0.00015 -0.00013 -0.00689 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-4.252021D-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) 1.0918 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0979 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5484 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4859 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9969 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2776 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7213 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7553 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.766 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6647 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6687 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6002 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.197 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.197 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6002 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6647 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6687 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.766 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7553 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7213 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2776 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9969 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.639 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8744 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4859 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3869 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.6126 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9269 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7011 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.6511 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.5818 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.7766 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -177.1006 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.1698 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.4718 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4633 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4852 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0514 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4852 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0514 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4633 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.4718 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.7766 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.1698 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.5818 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 177.1006 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.6511 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7011 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.6126 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9269 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099793 -0.332143 2.990453 2 1 0 0.393042 -0.108296 3.932900 3 1 0 -0.780445 -1.181553 2.988329 4 6 0 0.111731 0.397494 1.894487 5 1 0 0.804698 1.239744 1.944949 6 6 0 -0.521009 0.152221 0.552022 7 1 0 -1.234486 -0.679096 0.624376 8 1 0 -1.097622 1.036993 0.245442 9 6 0 0.521009 -0.152221 -0.552022 10 1 0 1.097622 -1.036993 -0.245442 11 1 0 1.234486 0.679096 -0.624376 12 6 0 -0.111731 -0.397494 -1.894487 13 1 0 -0.804698 -1.239744 -1.944949 14 6 0 0.099793 0.332143 -2.990453 15 1 0 0.780445 1.181553 -2.988329 16 1 0 -0.393042 0.108296 -3.932900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086830 0.000000 3 H 1.088480 1.849639 0.000000 4 C 1.333512 2.118982 2.117984 0.000000 5 H 2.093325 2.436928 3.076361 1.091849 0.000000 6 C 2.521503 3.511936 2.789597 1.504238 2.209174 7 H 2.646927 3.731084 2.459042 2.141151 3.095825 8 H 3.225722 4.138975 3.542030 2.142626 2.558956 9 C 3.600957 4.486962 3.909909 2.540689 2.872788 10 H 3.521594 4.337908 3.742366 2.758447 3.172877 11 H 3.983704 4.700721 4.535813 2.772102 2.664672 12 C 4.885391 5.856353 4.990372 3.877920 4.273366 13 H 5.067428 6.104414 4.933681 4.273366 4.885624 14 C 6.020992 6.943543 6.229922 4.885391 5.067428 15 H 6.229922 7.051042 6.613704 4.990372 4.933681 16 H 6.943543 7.907948 7.051042 5.856353 6.104414 6 7 8 9 10 6 C 0.000000 7 H 1.097895 0.000000 8 H 1.099680 1.762749 0.000000 9 C 1.548353 2.177906 2.161052 0.000000 10 H 2.161052 2.514638 3.059654 1.099680 0.000000 11 H 2.177906 3.082190 2.514638 1.097895 1.762749 12 C 2.540689 2.772102 2.758447 1.504238 2.142626 13 H 2.872788 2.664672 3.172877 2.209174 2.558956 14 C 3.600957 3.983704 3.521594 2.521503 3.225722 15 H 3.909909 4.535813 3.742366 2.789597 3.542030 16 H 4.486962 4.700721 4.337908 3.511936 4.138975 11 12 13 14 15 11 H 0.000000 12 C 2.141151 0.000000 13 H 3.095825 1.091849 0.000000 14 C 2.646927 1.333512 2.093325 0.000000 15 H 2.459042 2.117984 3.076361 1.088480 0.000000 16 H 3.731084 2.118982 2.436928 1.086830 1.849639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099793 -0.332143 2.990453 2 1 0 0.393042 -0.108296 3.932900 3 1 0 -0.780445 -1.181553 2.988329 4 6 0 0.111731 0.397494 1.894487 5 1 0 0.804698 1.239744 1.944949 6 6 0 -0.521009 0.152221 0.552022 7 1 0 -1.234486 -0.679096 0.624376 8 1 0 -1.097622 1.036993 0.245442 9 6 0 0.521009 -0.152221 -0.552022 10 1 0 1.097622 -1.036993 -0.245442 11 1 0 1.234486 0.679096 -0.624376 12 6 0 -0.111731 -0.397494 -1.894487 13 1 0 -0.804698 -1.239744 -1.944949 14 6 0 0.099793 0.332143 -2.990453 15 1 0 0.780445 1.181553 -2.988329 16 1 0 -0.393042 0.108296 -3.932900 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2937680 1.3343577 1.3138007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18694 -10.17615 Alpha occ. eigenvalues -- -10.17615 -0.80861 -0.76793 -0.70912 -0.63049 Alpha occ. eigenvalues -- -0.55586 -0.54727 -0.47480 -0.45814 -0.43914 Alpha occ. eigenvalues -- -0.40109 -0.39951 -0.38014 -0.35061 -0.33834 Alpha occ. eigenvalues -- -0.32901 -0.25907 -0.24665 Alpha virt. eigenvalues -- 0.02001 0.02735 0.11002 0.11367 0.12807 Alpha virt. eigenvalues -- 0.14705 0.15080 0.15794 0.18784 0.18825 Alpha virt. eigenvalues -- 0.19149 0.20595 0.24356 0.29684 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37737 0.48792 0.51658 0.53039 Alpha virt. eigenvalues -- 0.53188 0.54844 0.58054 0.60547 0.60768 Alpha virt. eigenvalues -- 0.65091 0.66975 0.67849 0.68782 0.70373 Alpha virt. eigenvalues -- 0.74656 0.76276 0.79378 0.83504 0.84898 Alpha virt. eigenvalues -- 0.86701 0.87551 0.90053 0.90134 0.93160 Alpha virt. eigenvalues -- 0.93338 0.95935 0.96577 0.99388 1.10442 Alpha virt. eigenvalues -- 1.17489 1.18907 1.30427 1.30924 1.33640 Alpha virt. eigenvalues -- 1.37832 1.47337 1.48774 1.60971 1.62200 Alpha virt. eigenvalues -- 1.67707 1.71125 1.75445 1.85544 1.90212 Alpha virt. eigenvalues -- 1.91160 1.94123 1.98922 1.99925 2.01719 Alpha virt. eigenvalues -- 2.08924 2.13625 2.20143 2.23343 2.25391 Alpha virt. eigenvalues -- 2.34871 2.35754 2.41843 2.46332 2.51989 Alpha virt. eigenvalues -- 2.59857 2.61663 2.78498 2.78803 2.85107 Alpha virt. eigenvalues -- 2.93628 4.10563 4.12826 4.18612 4.32120 Alpha virt. eigenvalues -- 4.39369 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007094 0.365376 0.368717 0.684976 -0.047490 -0.032329 2 H 0.365376 0.568439 -0.043769 -0.024705 -0.008196 0.004905 3 H 0.368717 -0.043769 0.574894 -0.035256 0.006120 -0.012425 4 C 0.684976 -0.024705 -0.035256 4.770330 0.367108 0.388362 5 H -0.047490 -0.008196 0.006120 0.367108 0.610151 -0.056918 6 C -0.032329 0.004905 -0.012425 0.388362 -0.056918 5.054579 7 H -0.006767 0.000054 0.007093 -0.037924 0.005397 0.367822 8 H 0.000789 -0.000208 0.000156 -0.032435 -0.001930 0.363126 9 C -0.001569 -0.000103 0.000191 -0.040994 -0.002120 0.351838 10 H 0.001636 -0.000050 0.000065 0.000505 -0.000167 -0.043978 11 H 0.000083 0.000005 0.000019 -0.002064 0.004050 -0.038453 12 C -0.000046 0.000002 -0.000007 0.003952 0.000031 -0.040994 13 H 0.000000 0.000000 0.000000 0.000031 0.000006 -0.002120 14 C -0.000001 0.000000 0.000000 -0.000046 0.000000 -0.001569 15 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006767 0.000789 -0.001569 0.001636 0.000083 -0.000046 2 H 0.000054 -0.000208 -0.000103 -0.000050 0.000005 0.000002 3 H 0.007093 0.000156 0.000191 0.000065 0.000019 -0.000007 4 C -0.037924 -0.032435 -0.040994 0.000505 -0.002064 0.003952 5 H 0.005397 -0.001930 -0.002120 -0.000167 0.004050 0.000031 6 C 0.367822 0.363126 0.351838 -0.043978 -0.038453 -0.040994 7 H 0.597626 -0.035475 -0.038453 -0.004584 0.005345 -0.002064 8 H -0.035475 0.596202 -0.043978 0.006294 -0.004584 0.000505 9 C -0.038453 -0.043978 5.054579 0.363126 0.367822 0.388362 10 H -0.004584 0.006294 0.363126 0.596202 -0.035475 -0.032435 11 H 0.005345 -0.004584 0.367822 -0.035475 0.597626 -0.037924 12 C -0.002064 0.000505 0.388362 -0.032435 -0.037924 4.770330 13 H 0.004050 -0.000167 -0.056918 -0.001930 0.005397 0.367108 14 C 0.000083 0.001636 -0.032329 0.000789 -0.006767 0.684976 15 H 0.000019 0.000065 -0.012425 0.000156 0.007093 -0.035256 16 H 0.000005 -0.000050 0.004905 -0.000208 0.000054 -0.024705 13 14 15 16 1 C 0.000000 -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 0.000031 -0.000046 -0.000007 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002120 -0.001569 0.000191 -0.000103 7 H 0.004050 0.000083 0.000019 0.000005 8 H -0.000167 0.001636 0.000065 -0.000050 9 C -0.056918 -0.032329 -0.012425 0.004905 10 H -0.001930 0.000789 0.000156 -0.000208 11 H 0.005397 -0.006767 0.007093 0.000054 12 C 0.367108 0.684976 -0.035256 -0.024705 13 H 0.610151 -0.047490 0.006120 -0.008196 14 C -0.047490 5.007094 0.368717 0.365376 15 H 0.006120 0.368717 0.574894 -0.043769 16 H -0.008196 0.365376 -0.043769 0.568439 Mulliken charges: 1 1 C -0.340469 2 H 0.138249 3 H 0.134204 4 C -0.041834 5 H 0.123957 6 C -0.301933 7 H 0.137771 8 H 0.150055 9 C -0.301933 10 H 0.150055 11 H 0.137771 12 C -0.041834 13 H 0.123957 14 C -0.340469 15 H 0.134204 16 H 0.138249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068016 4 C 0.082123 6 C -0.014107 9 C -0.014107 12 C 0.082123 14 C -0.068016 Electronic spatial extent (au): = 926.5186 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= -38.9146 YY= -37.4389 ZZ= -38.3657 XY= 2.2925 XZ= 0.9997 YZ= -0.5570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6748 YY= 0.8008 ZZ= -0.1260 XY= 2.2925 XZ= 0.9997 YZ= -0.5570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.7087 YYYY= -95.7311 ZZZZ= -1036.2389 XXXY= -5.0915 XXXZ= 13.0491 YYYX= -4.0509 YYYZ= 12.7125 ZZZX= 37.8132 ZZZY= 0.9826 XXYY= -29.5317 XXZZ= -204.5731 YYZZ= -199.1125 XXYZ= 3.7835 YYXZ= 2.7593 ZZXY= 13.7229 N-N= 2.114760879281D+02 E-N=-9.649189137392D+02 KE= 2.322231079242D+02 Symmetry AG KE= 1.176805842273D+02 Symmetry AU KE= 1.145425236969D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|6-31G(d)|C6H10|QL811|11-M ar-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||ANTI215hexadieneOPT DFT||0,1|C,-0.0997929073,-0.3321434714,2.9904526774|H,0.3930416952,-0. 108295966,3.9328998266|H,-0.7804447187,-1.1815529294,2.9883289185|C,0. 1117311584,0.3974937756,1.8944869591|H,0.8046979481,1.2397436476,1.944 9494273|C,-0.5210086686,0.1522212143,0.5520218831|H,-1.2344863778,-0.6 790959996,0.6243762929|H,-1.0976220261,1.0369930811,0.245441675|C,0.52 10086686,-0.1522212143,-0.5520218831|H,1.0976220261,-1.0369930811,-0.2 45441675|H,1.2344863778,0.6790959996,-0.6243762929|C,-0.1117311584,-0. 3974937756,-1.8944869591|H,-0.8046979481,-1.2397436476,-1.9449494273|C ,0.0997929073,0.3321434714,-2.9904526774|H,0.7804447187,1.1815529294,- 2.9883289185|H,-0.3930416952,0.108295966,-3.9328998266||Version=EM64W- G09RevD.01|State=1-AG|HF=-234.6117062|RMSD=8.873e-009|RMSF=3.709e-005| Dipole=0.,0.,0.|Quadrupole=-0.5017171,0.5953939,-0.0936768,1.7043936,0 .7432175,-0.4141509|PG=CI [X(C6H10)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 17:22:00 2014.