Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4832. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisatio n.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- 1,5-hexadiene Gauche (60) - Optimisation ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.126 0.11599 0. C -1.90989 -0.38684 0. H -3.30409 1.17634 0. H -3.99643 -0.51192 0. H -1.78139 -1.45564 0. C -0.63419 0.43895 0. H -0.61874 1.08246 -0.87453 H -0.61874 1.08246 0.87453 C 0.63419 -0.43895 0. H 1.50899 0.20376 0.02859 H 0.64692 -1.04174 0.90313 C 0.71045 -1.34611 -1.21679 C 1.68868 -2.19263 -1.45812 H -0.10586 -1.27104 -1.91455 H 1.69546 -2.8125 -2.33425 H 2.52454 -2.30262 -0.79083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 estimate D2E/DX2 ! ! R2 R(1,3) 1.0752 estimate D2E/DX2 ! ! R3 R(1,4) 1.0733 estimate D2E/DX2 ! ! R4 R(2,5) 1.0765 estimate D2E/DX2 ! ! R5 R(2,6) 1.5197 estimate D2E/DX2 ! ! R6 R(6,7) 1.0859 estimate D2E/DX2 ! ! R7 R(6,8) 1.0859 estimate D2E/DX2 ! ! R8 R(6,9) 1.5426 estimate D2E/DX2 ! ! R9 R(9,10) 1.0859 estimate D2E/DX2 ! ! R10 R(9,11) 1.0859 estimate D2E/DX2 ! ! R11 R(9,12) 1.5197 estimate D2E/DX2 ! ! R12 R(12,13) 1.316 estimate D2E/DX2 ! ! R13 R(12,14) 1.0765 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0752 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.9979 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7303 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2719 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.3193 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.6206 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.0601 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.5101 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.5101 estimate D2E/DX2 ! ! A9 A(2,6,9) 112.3956 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.2899 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0001 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0001 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0001 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0001 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3956 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.2899 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5101 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5101 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.6206 estimate D2E/DX2 ! ! A20 A(9,12,14) 116.0601 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.3193 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7303 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9979 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2719 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -58.6955 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 58.6955 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 121.3045 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -121.3045 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -178.4042 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -61.5958 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 176.8084 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.5958 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -56.8084 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -178.4042 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 58.6955 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -121.3045 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.6955 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 121.3045 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.126003 0.115993 0.000000 2 6 0 -1.909890 -0.386836 0.000000 3 1 0 -3.304093 1.176339 0.000000 4 1 0 -3.996429 -0.511916 0.000000 5 1 0 -1.781393 -1.455640 0.000000 6 6 0 -0.634186 0.438947 0.000000 7 1 0 -0.618737 1.082465 -0.874534 8 1 0 -0.618737 1.082465 0.874534 9 6 0 0.634186 -0.438947 0.000000 10 1 0 1.508986 0.203759 0.028593 11 1 0 0.646922 -1.041743 0.903127 12 6 0 0.710448 -1.346107 -1.216793 13 6 0 1.688677 -2.192627 -1.458117 14 1 0 -0.105857 -1.271040 -1.914549 15 1 0 1.695458 -2.812504 -2.334255 16 1 0 2.524544 -2.302625 -0.790826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315967 0.000000 3 H 1.075197 2.094593 0.000000 4 H 1.073271 2.090284 1.824701 0.000000 5 H 2.068334 1.076500 3.040712 2.407696 0.000000 6 C 2.512658 1.519651 2.769865 3.494112 2.214846 7 H 2.825821 2.142599 2.825732 3.836100 2.925500 8 H 2.825821 2.142599 2.825732 3.836100 2.925500 9 C 3.800919 2.544610 4.256665 4.631190 2.620818 10 H 4.635909 3.469631 4.910445 5.551811 3.685243 11 H 4.048575 2.789593 4.620179 4.759944 2.623674 12 C 4.282135 3.044168 4.894881 4.932661 2.775221 13 C 5.535068 4.282135 6.197080 6.105025 3.835445 14 H 3.835445 2.775221 4.459134 4.402081 2.550881 15 H 6.105025 4.932661 6.808460 6.568031 4.402081 16 H 6.197080 4.894881 6.833857 6.808460 4.459134 6 7 8 9 10 6 C 0.000000 7 H 1.085893 0.000000 8 H 1.085893 1.749067 0.000000 9 C 1.542552 2.156228 2.156228 0.000000 10 H 2.156228 2.472846 2.452539 1.085893 0.000000 11 H 2.156228 3.045362 2.472846 1.085893 1.749067 12 C 2.544610 2.789593 3.469631 1.519651 2.142599 13 C 3.800919 4.048575 4.635909 2.512658 2.825821 14 H 2.620818 2.623674 3.685243 2.214846 2.925500 15 H 4.631190 4.759944 5.551811 3.494112 3.836100 16 H 4.256665 4.620179 4.910445 2.769865 2.825732 11 12 13 14 15 11 H 0.000000 12 C 2.142599 0.000000 13 C 2.825821 1.315967 0.000000 14 H 2.925500 1.076500 2.068334 0.000000 15 H 3.836100 2.090284 1.073271 2.407696 0.000000 16 H 2.825732 2.094593 1.075197 3.040712 1.824701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029576 2.767376 -0.581710 2 6 0 -0.242450 1.502650 -0.340385 3 1 0 0.631036 3.358153 0.085581 4 1 0 -0.337971 3.266578 -1.457848 5 1 0 -0.849302 0.951543 -1.038142 6 6 0 0.242450 0.732178 0.876407 7 1 0 1.327888 0.745164 0.905000 8 1 0 -0.110063 1.221320 1.779534 9 6 0 -0.242450 -0.732178 0.876407 10 1 0 0.110063 -1.221320 1.779534 11 1 0 -1.327888 -0.745164 0.905000 12 6 0 0.242450 -1.502650 -0.340385 13 6 0 -0.029576 -2.767376 -0.581710 14 1 0 0.849302 -0.951543 -1.038142 15 1 0 0.337971 -3.266578 -1.457848 16 1 0 -0.631036 -3.358153 0.085581 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5815801 1.6304883 1.4653524 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2641323165 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.685631286 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17208 -11.17196 -11.16855 -11.16840 -11.15595 Alpha occ. eigenvalues -- -11.15594 -1.09903 -1.04985 -0.98068 -0.85993 Alpha occ. eigenvalues -- -0.77197 -0.74742 -0.64482 -0.62216 -0.61616 Alpha occ. eigenvalues -- -0.60773 -0.54987 -0.53241 -0.48735 -0.48203 Alpha occ. eigenvalues -- -0.46565 -0.36140 -0.35880 Alpha virt. eigenvalues -- 0.17148 0.19262 0.28971 0.29042 0.30982 Alpha virt. eigenvalues -- 0.31130 0.32378 0.35776 0.36546 0.37709 Alpha virt. eigenvalues -- 0.39227 0.39788 0.46522 0.49694 0.52855 Alpha virt. eigenvalues -- 0.57417 0.57563 0.84220 0.90069 0.92772 Alpha virt. eigenvalues -- 0.98676 0.99782 1.00164 1.02990 1.03423 Alpha virt. eigenvalues -- 1.09220 1.09311 1.12006 1.12280 1.18519 Alpha virt. eigenvalues -- 1.19087 1.19234 1.31984 1.32315 1.35411 Alpha virt. eigenvalues -- 1.35431 1.38848 1.40761 1.41877 1.43114 Alpha virt. eigenvalues -- 1.43192 1.47130 1.54666 1.63731 1.65082 Alpha virt. eigenvalues -- 1.72548 1.74535 2.00951 2.06767 2.21539 Alpha virt. eigenvalues -- 2.60238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198560 0.549102 0.400852 0.397132 -0.040926 -0.080745 2 C 0.549102 5.296508 -0.056170 -0.050399 0.400673 0.254720 3 H 0.400852 -0.056170 0.470823 -0.021757 0.002257 -0.001104 4 H 0.397132 -0.050399 -0.021757 0.464345 -0.002159 0.002427 5 H -0.040926 0.400673 0.002257 -0.002159 0.447107 -0.038589 6 C -0.080745 0.254720 -0.001104 0.002427 -0.038589 5.442222 7 H -0.001485 -0.049296 0.000795 -0.000025 0.001888 0.386102 8 H -0.001527 -0.046863 0.000759 -0.000020 0.001695 0.390871 9 C 0.002500 -0.077922 0.000005 -0.000065 -0.004864 0.263511 10 H -0.000044 0.003625 0.000001 0.000000 0.000102 -0.039247 11 H 0.000029 -0.001143 0.000002 0.000000 0.001090 -0.043984 12 C -0.000006 -0.002141 -0.000003 0.000002 0.001251 -0.077922 13 C 0.000003 -0.000006 0.000000 0.000000 0.000056 0.002500 14 H 0.000056 0.001251 0.000000 0.000004 0.000312 -0.004864 15 H 0.000000 0.000002 0.000000 0.000000 0.000004 -0.000065 16 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000005 7 8 9 10 11 12 1 C -0.001485 -0.001527 0.002500 -0.000044 0.000029 -0.000006 2 C -0.049296 -0.046863 -0.077922 0.003625 -0.001143 -0.002141 3 H 0.000795 0.000759 0.000005 0.000001 0.000002 -0.000003 4 H -0.000025 -0.000020 -0.000065 0.000000 0.000000 0.000002 5 H 0.001888 0.001695 -0.004864 0.000102 0.001090 0.001251 6 C 0.386102 0.390871 0.263511 -0.039247 -0.043984 -0.077922 7 H 0.499975 -0.023122 -0.043984 -0.001675 0.003245 -0.001143 8 H -0.023122 0.487455 -0.039247 -0.001527 -0.001675 0.003625 9 C -0.043984 -0.039247 5.442222 0.390871 0.386102 0.254720 10 H -0.001675 -0.001527 0.390871 0.487455 -0.023122 -0.046863 11 H 0.003245 -0.001675 0.386102 -0.023122 0.499975 -0.049296 12 C -0.001143 0.003625 0.254720 -0.046863 -0.049296 5.296508 13 C 0.000029 -0.000044 -0.080745 -0.001527 -0.001485 0.549102 14 H 0.001090 0.000102 -0.038589 0.001695 0.001888 0.400673 15 H 0.000000 0.000000 0.002427 -0.000020 -0.000025 -0.050399 16 H 0.000002 0.000001 -0.001104 0.000759 0.000795 -0.056170 13 14 15 16 1 C 0.000003 0.000056 0.000000 0.000000 2 C -0.000006 0.001251 0.000002 -0.000003 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000004 0.000000 0.000000 5 H 0.000056 0.000312 0.000004 0.000000 6 C 0.002500 -0.004864 -0.000065 0.000005 7 H 0.000029 0.001090 0.000000 0.000002 8 H -0.000044 0.000102 0.000000 0.000001 9 C -0.080745 -0.038589 0.002427 -0.001104 10 H -0.001527 0.001695 -0.000020 0.000759 11 H -0.001485 0.001888 -0.000025 0.000795 12 C 0.549102 0.400673 -0.050399 -0.056170 13 C 5.198560 -0.040926 0.397132 0.400852 14 H -0.040926 0.447107 -0.002159 0.002257 15 H 0.397132 -0.002159 0.464345 -0.021757 16 H 0.400852 0.002257 -0.021757 0.470823 Mulliken charges: 1 1 C -0.423502 2 C -0.221939 3 H 0.203540 4 H 0.210516 5 H 0.230102 6 C -0.455839 7 H 0.227604 8 H 0.229518 9 C -0.455839 10 H 0.229518 11 H 0.227604 12 C -0.221939 13 C -0.423502 14 H 0.230102 15 H 0.210516 16 H 0.203540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009447 2 C 0.008164 6 C 0.001283 9 C 0.001283 12 C 0.008164 13 C -0.009447 Electronic spatial extent (au): = 842.8533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3307 Tot= 0.3307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4000 YY= -38.4471 ZZ= -37.8419 XY= 1.3923 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5036 YY= 0.4492 ZZ= 1.0544 XY= 1.3923 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6555 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8698 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0932 XYZ= 4.7236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.2676 YYYY= -875.9704 ZZZZ= -173.0039 XXXY= 2.3974 XXXZ= 0.0000 YYYX= 20.1658 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.8801 XXZZ= -42.1262 YYZZ= -170.8773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.6307 N-N= 2.152641323165D+02 E-N=-9.687115983347D+02 KE= 2.312723371396D+02 Symmetry A KE= 1.167388498214D+02 Symmetry B KE= 1.145334873182D+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 -0.000098137 0.000089717 -0.000155921 2 6 -0.000716464 -0.000628411 0.000762086 3 1 -0.000085436 0.000076141 -0.000179270 4 1 -0.000025749 0.000010381 0.000223934 5 1 -0.000073482 0.000294859 0.000510940 6 6 0.000732055 0.000123323 -0.000249298 7 1 0.000068972 0.000125409 0.000106510 8 1 -0.000162804 -0.000156882 -0.000569852 9 6 -0.000412697 0.000338082 0.000573275 10 1 -0.000307278 -0.000522288 0.000092970 11 1 0.000105063 0.000126035 0.000070042 12 6 0.000302878 0.000030865 -0.001181656 13 6 0.000036585 -0.000178647 0.000093479 14 1 0.000496583 0.000316432 -0.000081720 15 1 0.000130896 0.000141535 -0.000117266 16 1 0.000009017 -0.000186551 0.000101746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181656 RMS 0.000353641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364111 RMS 0.000430785 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00506 0.00506 0.01623 0.01623 Eigenvalues --- 0.03200 0.03200 0.03200 0.03200 0.04043 Eigenvalues --- 0.04043 0.05370 0.05370 0.09242 0.09242 Eigenvalues --- 0.12779 0.12779 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.28294 0.30400 0.30400 Eigenvalues --- 0.35292 0.35292 0.35292 0.35292 0.36420 Eigenvalues --- 0.36420 0.36581 0.36581 0.36820 0.36820 Eigenvalues --- 0.62947 0.62947 RFO step: Lambda=-8.94014300D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10155827 RMS(Int)= 0.00436651 Iteration 2 RMS(Cart)= 0.00517349 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00001499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 ClnCor: largest displacement from symmetrization is 5.34D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48682 0.00026 0.00000 0.00041 0.00041 2.48723 R2 2.03183 0.00009 0.00000 0.00024 0.00024 2.03207 R3 2.02819 0.00001 0.00000 0.00004 0.00004 2.02823 R4 2.03429 -0.00030 0.00000 -0.00083 -0.00083 2.03347 R5 2.87172 0.00092 0.00000 0.00303 0.00303 2.87476 R6 2.05204 -0.00001 0.00000 -0.00003 -0.00003 2.05201 R7 2.05204 -0.00055 0.00000 -0.00157 -0.00157 2.05047 R8 2.91500 0.00026 0.00000 0.00091 0.00091 2.91592 R9 2.05204 -0.00055 0.00000 -0.00157 -0.00157 2.05047 R10 2.05204 -0.00001 0.00000 -0.00003 -0.00003 2.05201 R11 2.87172 0.00092 0.00000 0.00303 0.00303 2.87476 R12 2.48682 0.00026 0.00000 0.00041 0.00041 2.48723 R13 2.03429 -0.00030 0.00000 -0.00083 -0.00083 2.03347 R14 2.02819 0.00001 0.00000 0.00004 0.00004 2.02823 R15 2.03183 0.00009 0.00000 0.00024 0.00024 2.03207 A1 2.12926 0.00008 0.00000 0.00050 0.00050 2.12977 A2 2.12459 -0.00002 0.00000 -0.00010 -0.00010 2.12449 A3 2.02933 -0.00006 0.00000 -0.00040 -0.00040 2.02893 A4 2.08251 0.00001 0.00000 -0.00002 -0.00004 2.08248 A5 2.17504 -0.00010 0.00000 -0.00044 -0.00046 2.17458 A6 2.02563 0.00009 0.00000 0.00046 0.00044 2.02607 A7 1.91131 0.00043 0.00000 0.00840 0.00838 1.91969 A8 1.91131 -0.00098 0.00000 -0.01024 -0.01023 1.90108 A9 1.96167 0.00088 0.00000 0.00476 0.00474 1.96641 A10 1.87256 0.00000 0.00000 -0.00271 -0.00269 1.86987 A11 1.90241 -0.00051 0.00000 0.00050 0.00045 1.90286 A12 1.90241 0.00015 0.00000 -0.00105 -0.00105 1.90136 A13 1.90241 0.00015 0.00000 -0.00105 -0.00105 1.90136 A14 1.90241 -0.00051 0.00000 0.00050 0.00045 1.90286 A15 1.96167 0.00088 0.00000 0.00476 0.00474 1.96641 A16 1.87256 0.00000 0.00000 -0.00271 -0.00269 1.86987 A17 1.91131 -0.00098 0.00000 -0.01024 -0.01023 1.90108 A18 1.91131 0.00043 0.00000 0.00840 0.00838 1.91969 A19 2.17504 -0.00010 0.00000 -0.00044 -0.00046 2.17458 A20 2.02563 0.00009 0.00000 0.00046 0.00044 2.02607 A21 2.08251 0.00001 0.00000 -0.00002 -0.00004 2.08248 A22 2.12459 -0.00002 0.00000 -0.00010 -0.00010 2.12449 A23 2.12926 0.00008 0.00000 0.00050 0.00050 2.12977 A24 2.02933 -0.00006 0.00000 -0.00040 -0.00040 2.02893 D1 3.14159 0.00005 0.00000 -0.00156 -0.00156 3.14003 D2 0.00000 0.00026 0.00000 0.01095 0.01095 0.01095 D3 0.00000 0.00009 0.00000 -0.00038 -0.00038 -0.00038 D4 3.14159 0.00030 0.00000 0.01213 0.01213 -3.12947 D5 -1.02443 0.00034 0.00000 0.04111 0.04113 -0.98329 D6 1.02443 0.00001 0.00000 0.03676 0.03675 1.06118 D7 3.14159 0.00010 0.00000 0.03145 0.03143 -3.11016 D8 2.11716 0.00054 0.00000 0.05325 0.05328 2.17044 D9 -2.11716 0.00022 0.00000 0.04890 0.04889 -2.06827 D10 0.00000 0.00031 0.00000 0.04359 0.04357 0.04357 D11 -3.11374 0.00081 0.00000 0.15765 0.15765 -2.95609 D12 -1.07505 0.00060 0.00000 0.15410 0.15410 -0.92095 D13 1.04720 0.00136 0.00000 0.16821 0.16821 1.21541 D14 1.04720 0.00005 0.00000 0.14354 0.14353 1.19073 D15 3.08589 -0.00016 0.00000 0.13999 0.13998 -3.05731 D16 -1.07505 0.00060 0.00000 0.15410 0.15410 -0.92095 D17 -0.99149 0.00025 0.00000 0.14709 0.14708 -0.84441 D18 1.04720 0.00005 0.00000 0.14354 0.14353 1.19073 D19 -3.11374 0.00081 0.00000 0.15765 0.15765 -2.95609 D20 3.14159 0.00010 0.00000 0.03145 0.03143 -3.11016 D21 0.00000 0.00031 0.00000 0.04359 0.04357 0.04357 D22 1.02443 0.00001 0.00000 0.03676 0.03675 1.06118 D23 -2.11716 0.00022 0.00000 0.04890 0.04889 -2.06827 D24 -1.02443 0.00034 0.00000 0.04111 0.04113 -0.98329 D25 2.11716 0.00054 0.00000 0.05325 0.05328 2.17044 D26 3.14159 0.00030 0.00000 0.01213 0.01213 -3.12947 D27 0.00000 0.00026 0.00000 0.01095 0.01095 0.01095 D28 0.00000 0.00009 0.00000 -0.00038 -0.00038 -0.00038 D29 3.14159 0.00005 0.00000 -0.00156 -0.00156 3.14003 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.367173 0.001800 NO RMS Displacement 0.101537 0.001200 NO Predicted change in Energy=-5.505473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147305 0.135023 0.035636 2 6 0 -1.938810 -0.385195 0.071096 3 1 0 -3.310236 1.191153 -0.084236 4 1 0 -4.026651 -0.473676 0.126149 5 1 0 -1.826192 -1.448233 0.194300 6 6 0 -0.650087 0.416075 -0.035563 7 1 0 -0.649971 0.998682 -0.951912 8 1 0 -0.603201 1.118661 0.789990 9 6 0 0.608779 -0.475756 -0.006343 10 1 0 1.484737 0.154973 0.104298 11 1 0 0.566034 -1.119955 0.866761 12 6 0 0.761510 -1.315756 -1.265426 13 6 0 1.730552 -2.181935 -1.472883 14 1 0 0.018140 -1.164022 -2.028505 15 1 0 1.800014 -2.743347 -2.384995 16 1 0 2.496583 -2.366711 -0.741187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316185 0.000000 3 H 1.075326 2.095187 0.000000 4 H 1.073292 2.090439 1.824601 0.000000 5 H 2.068143 1.076063 3.040778 2.407576 0.000000 6 C 2.513992 1.521255 2.771192 3.495567 2.216236 7 H 2.820963 2.150063 2.804802 3.838231 2.946981 8 H 2.830029 2.135941 2.845623 3.833567 2.905082 9 C 3.805652 2.550375 4.259500 4.637323 2.629649 10 H 4.632594 3.466058 4.909275 5.547168 3.679759 11 H 4.006822 2.728956 4.612058 4.696694 2.506535 12 C 4.367650 3.153406 4.925335 5.056883 2.973980 13 C 5.606907 4.367650 6.222187 6.214534 3.996028 14 H 3.996028 2.973980 4.517203 4.634592 2.902275 15 H 6.214534 5.056883 6.847513 6.738491 4.634592 16 H 6.222187 4.925335 6.841720 6.847513 4.517203 6 7 8 9 10 6 C 0.000000 7 H 1.085877 0.000000 8 H 1.085064 1.746656 0.000000 9 C 1.543036 2.156971 2.155275 0.000000 10 H 2.155275 2.526738 2.399656 1.085064 0.000000 11 H 2.156971 3.045466 2.526738 1.085877 1.746656 12 C 2.550375 2.728956 3.466058 1.521255 2.135941 13 C 3.805652 4.006822 4.632594 2.513992 2.830029 14 H 2.629649 2.506535 3.679759 2.216236 2.905082 15 H 4.637323 4.696694 5.547168 3.495567 3.833567 16 H 4.259500 4.612058 4.909275 2.771192 2.845623 11 12 13 14 15 11 H 0.000000 12 C 2.150063 0.000000 13 C 2.820963 1.316185 0.000000 14 H 2.946981 1.076063 2.068143 0.000000 15 H 3.838231 2.090439 1.073292 2.407576 0.000000 16 H 2.804802 2.095187 1.075326 3.040778 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663814 2.723730 -0.561150 2 6 0 -0.663814 1.430155 -0.318233 3 1 0 -0.117187 3.418852 0.050675 4 1 0 -1.212060 3.143680 -1.382748 5 1 0 -1.227551 0.773899 -0.958108 6 6 0 0.076032 0.767763 0.834191 7 1 0 1.131571 1.018952 0.790945 8 1 0 -0.307769 1.159683 1.770385 9 6 0 -0.076032 -0.767763 0.834191 10 1 0 0.307769 -1.159683 1.770385 11 1 0 -1.131571 -1.018952 0.790945 12 6 0 0.663814 -1.430155 -0.318233 13 6 0 0.663814 -2.723730 -0.561150 14 1 0 1.227551 -0.773899 -0.958108 15 1 0 1.212060 -3.143680 -1.382748 16 1 0 0.117187 -3.418852 0.050675 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9622305 1.5750615 1.4436096 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4945320538 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992249 0.000000 0.000000 -0.124269 Ang= -14.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.685743379 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0018 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 0.000115873 0.000036817 -0.000367120 2 6 0.000195743 -0.000160354 -0.000842233 3 1 -0.000005761 -0.000026083 -0.000130209 4 1 0.000010286 0.000005086 0.000068973 5 1 0.000349053 -0.000171722 -0.000050447 6 6 0.000281370 -0.000452893 0.000652112 7 1 -0.000397759 0.000189461 0.000296029 8 1 0.000229646 0.000137884 0.000234760 9 6 -0.000141166 0.000655459 -0.000509880 10 1 0.000094418 0.000330321 0.000093992 11 1 0.000483405 -0.000065721 -0.000209145 12 6 -0.000628313 -0.000464620 0.000403405 13 6 -0.000214676 -0.000179567 0.000266887 14 1 -0.000324871 0.000206660 0.000074979 15 1 0.000032276 0.000056407 -0.000025795 16 1 -0.000079522 -0.000097134 0.000043691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842233 RMS 0.000303967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529150 RMS 0.000469241 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.12D-04 DEPred=-5.51D-04 R= 2.04D-01 Trust test= 2.04D-01 RLast= 4.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00403 0.00506 0.00519 0.01623 0.01646 Eigenvalues --- 0.03170 0.03200 0.03200 0.03201 0.04008 Eigenvalues --- 0.04349 0.05362 0.05371 0.09281 0.09289 Eigenvalues --- 0.12812 0.13024 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.21963 0.21999 Eigenvalues --- 0.22000 0.22830 0.28386 0.30400 0.30455 Eigenvalues --- 0.35280 0.35292 0.35292 0.35319 0.36420 Eigenvalues --- 0.36431 0.36580 0.36581 0.36820 0.36820 Eigenvalues --- 0.62945 0.62947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.23241748D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62264 0.37736 Iteration 1 RMS(Cart)= 0.04627361 RMS(Int)= 0.00046399 Iteration 2 RMS(Cart)= 0.00102674 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000175 ClnCor: largest displacement from symmetrization is 3.92D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00009 -0.00016 0.00013 -0.00003 2.48720 R2 2.03207 -0.00001 -0.00009 0.00011 0.00002 2.03209 R3 2.02823 -0.00001 -0.00002 0.00001 0.00000 2.02823 R4 2.03347 0.00020 0.00031 -0.00010 0.00021 2.03368 R5 2.87476 -0.00049 -0.00114 0.00062 -0.00053 2.87423 R6 2.05201 -0.00015 0.00001 -0.00028 -0.00027 2.05174 R7 2.05047 0.00028 0.00059 -0.00035 0.00025 2.05072 R8 2.91592 -0.00089 -0.00035 -0.00147 -0.00181 2.91411 R9 2.05047 0.00028 0.00059 -0.00035 0.00025 2.05072 R10 2.05201 -0.00015 0.00001 -0.00028 -0.00027 2.05174 R11 2.87476 -0.00049 -0.00114 0.00062 -0.00053 2.87423 R12 2.48723 -0.00009 -0.00016 0.00013 -0.00003 2.48720 R13 2.03347 0.00020 0.00031 -0.00010 0.00021 2.03368 R14 2.02823 -0.00001 -0.00002 0.00001 0.00000 2.02823 R15 2.03207 -0.00001 -0.00009 0.00011 0.00002 2.03209 A1 2.12977 0.00001 -0.00019 0.00031 0.00012 2.12989 A2 2.12449 -0.00001 0.00004 -0.00011 -0.00007 2.12442 A3 2.02893 0.00000 0.00015 -0.00021 -0.00006 2.02887 A4 2.08248 0.00031 0.00001 0.00122 0.00124 2.08371 A5 2.17458 0.00006 0.00017 -0.00006 0.00012 2.17470 A6 2.02607 -0.00037 -0.00017 -0.00116 -0.00132 2.02475 A7 1.91969 -0.00026 -0.00316 -0.00103 -0.00419 1.91550 A8 1.90108 0.00109 0.00386 0.00159 0.00545 1.90654 A9 1.96641 -0.00153 -0.00179 -0.00205 -0.00384 1.96257 A10 1.86987 -0.00029 0.00101 -0.00140 -0.00038 1.86949 A11 1.90286 0.00073 -0.00017 0.00027 0.00010 1.90296 A12 1.90136 0.00031 0.00039 0.00268 0.00308 1.90444 A13 1.90136 0.00031 0.00039 0.00268 0.00308 1.90444 A14 1.90286 0.00073 -0.00017 0.00027 0.00010 1.90296 A15 1.96641 -0.00153 -0.00179 -0.00205 -0.00384 1.96257 A16 1.86987 -0.00029 0.00101 -0.00140 -0.00038 1.86949 A17 1.90108 0.00109 0.00386 0.00159 0.00545 1.90654 A18 1.91969 -0.00026 -0.00316 -0.00103 -0.00419 1.91550 A19 2.17458 0.00006 0.00017 -0.00006 0.00012 2.17470 A20 2.02607 -0.00037 -0.00017 -0.00116 -0.00132 2.02475 A21 2.08248 0.00031 0.00001 0.00122 0.00124 2.08371 A22 2.12449 -0.00001 0.00004 -0.00011 -0.00007 2.12442 A23 2.12977 0.00001 -0.00019 0.00031 0.00012 2.12989 A24 2.02893 0.00000 0.00015 -0.00021 -0.00006 2.02887 D1 3.14003 0.00020 0.00059 0.00468 0.00527 -3.13788 D2 0.01095 0.00003 -0.00413 0.00486 0.00072 0.01167 D3 -0.00038 0.00015 0.00014 0.00427 0.00441 0.00403 D4 -3.12947 -0.00003 -0.00458 0.00444 -0.00014 -3.12961 D5 -0.98329 0.00010 -0.01552 0.04566 0.03014 -0.95315 D6 1.06118 0.00025 -0.01387 0.04432 0.03045 1.09163 D7 -3.11016 0.00041 -0.01186 0.04747 0.03561 -3.07455 D8 2.17044 -0.00007 -0.02011 0.04582 0.02571 2.19615 D9 -2.06827 0.00008 -0.01845 0.04447 0.02602 -2.04225 D10 0.04357 0.00023 -0.01644 0.04763 0.03118 0.07476 D11 -2.95609 -0.00075 -0.05949 -0.00280 -0.06229 -3.01838 D12 -0.92095 -0.00051 -0.05815 -0.00283 -0.06098 -0.98193 D13 1.21541 -0.00135 -0.06348 -0.00534 -0.06881 1.14660 D14 1.19073 0.00009 -0.05416 -0.00030 -0.05446 1.13627 D15 -3.05731 0.00033 -0.05282 -0.00032 -0.05315 -3.11046 D16 -0.92095 -0.00051 -0.05815 -0.00283 -0.06098 -0.98193 D17 -0.84441 -0.00015 -0.05550 -0.00027 -0.05578 -0.90018 D18 1.19073 0.00009 -0.05416 -0.00030 -0.05446 1.13627 D19 -2.95609 -0.00075 -0.05949 -0.00280 -0.06229 -3.01838 D20 -3.11016 0.00041 -0.01186 0.04747 0.03561 -3.07455 D21 0.04357 0.00023 -0.01644 0.04763 0.03118 0.07476 D22 1.06118 0.00025 -0.01387 0.04432 0.03045 1.09163 D23 -2.06827 0.00008 -0.01845 0.04447 0.02602 -2.04225 D24 -0.98329 0.00010 -0.01552 0.04566 0.03014 -0.95315 D25 2.17044 -0.00007 -0.02011 0.04582 0.02571 2.19615 D26 -3.12947 -0.00003 -0.00458 0.00444 -0.00014 -3.12961 D27 0.01095 0.00003 -0.00413 0.00486 0.00072 0.01167 D28 -0.00038 0.00015 0.00014 0.00427 0.00441 0.00403 D29 3.14003 0.00020 0.00059 0.00468 0.00527 -3.13788 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.133606 0.001800 NO RMS Displacement 0.046004 0.001200 NO Predicted change in Energy=-1.647729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132453 0.108710 0.001738 2 6 0 -1.916697 -0.391883 0.062159 3 1 0 -3.310109 1.162917 -0.114175 4 1 0 -4.003441 -0.515153 0.065983 5 1 0 -1.788069 -1.454344 0.175237 6 6 0 -0.639404 0.430991 -0.006888 7 1 0 -0.644876 1.042345 -0.904129 8 1 0 -0.603941 1.107911 0.840559 9 6 0 0.627889 -0.447627 -0.004793 10 1 0 1.502495 0.190311 0.070993 11 1 0 0.617614 -1.081734 0.876472 12 6 0 0.741041 -1.306693 -1.254820 13 6 0 1.687738 -2.196020 -1.467351 14 1 0 -0.015145 -1.150923 -2.004536 15 1 0 1.729312 -2.770486 -2.373007 16 1 0 2.461941 -2.388341 -0.746261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316171 0.000000 3 H 1.075337 2.095255 0.000000 4 H 1.073291 2.090386 1.824578 0.000000 5 H 2.068962 1.076176 3.041450 2.408711 0.000000 6 C 2.513809 1.520975 2.771262 3.495318 2.215195 7 H 2.807188 2.146683 2.782450 3.827123 2.950487 8 H 2.845241 2.139770 2.870172 3.845895 2.899994 9 C 3.801279 2.546077 4.256013 4.632363 2.623498 10 H 4.636184 3.468415 4.913391 5.550950 3.680159 11 H 4.030547 2.749860 4.631073 4.725680 2.533353 12 C 4.311178 3.104011 4.879740 4.988103 2.909169 13 C 5.541141 4.311178 6.171873 6.129107 3.915280 14 H 3.915280 2.909169 4.447932 4.538475 2.826081 15 H 6.129107 4.988103 6.780099 6.625683 4.538475 16 H 6.171873 4.879740 6.806433 6.780099 4.447932 6 7 8 9 10 6 C 0.000000 7 H 1.085736 0.000000 8 H 1.085194 1.746399 0.000000 9 C 1.542078 2.156097 2.156785 0.000000 10 H 2.156785 2.507594 2.423075 1.085194 0.000000 11 H 2.156097 3.045673 2.507594 1.085736 1.746399 12 C 2.546077 2.749860 3.468415 1.520975 2.139770 13 C 3.801279 4.030547 4.636184 2.513809 2.845241 14 H 2.623498 2.533353 3.680159 2.215195 2.899994 15 H 4.632363 4.725680 5.550950 3.495318 3.845895 16 H 4.256013 4.631073 4.913391 2.771262 2.870172 11 12 13 14 15 11 H 0.000000 12 C 2.146683 0.000000 13 C 2.807188 1.316171 0.000000 14 H 2.950487 1.076176 2.068962 0.000000 15 H 3.827123 2.090386 1.073291 2.408711 0.000000 16 H 2.782450 2.095255 1.075337 3.041450 1.824578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666303 2.689256 -0.590283 2 6 0 -0.666303 1.401699 -0.317331 3 1 0 -0.133298 3.400605 0.014894 4 1 0 -1.200340 3.087734 -1.431694 5 1 0 -1.211734 0.726900 -0.953968 6 6 0 0.053798 0.769160 0.863649 7 1 0 1.102265 1.050735 0.847673 8 1 0 -0.366395 1.154806 1.786882 9 6 0 -0.053798 -0.769160 0.863649 10 1 0 0.366395 -1.154806 1.786882 11 1 0 -1.102265 -1.050735 0.847673 12 6 0 0.666303 -1.401699 -0.317331 13 6 0 0.666303 -2.689256 -0.590283 14 1 0 1.211734 -0.726900 -0.953968 15 1 0 1.200340 -3.087734 -1.431694 16 1 0 0.133298 -3.400605 0.014894 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5443228 1.6124298 1.4626121 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9144466488 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003662 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.686002024 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0018 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 0.000074440 -0.000061676 -0.000410744 2 6 0.000040896 0.000020104 -0.000239755 3 1 0.000022862 -0.000027507 -0.000024045 4 1 -0.000008979 -0.000000651 0.000013897 5 1 0.000148233 -0.000013634 0.000365065 6 6 0.000105032 -0.000281673 -0.000208564 7 1 -0.000181440 0.000303100 0.000161549 8 1 0.000167264 -0.000187279 0.000334472 9 6 -0.000354516 -0.000078779 -0.000044528 10 1 -0.000052607 0.000352934 -0.000218157 11 1 0.000385670 -0.000008031 0.000045635 12 6 -0.000125083 -0.000141737 0.000154350 13 6 -0.000284011 -0.000241109 0.000198142 14 1 0.000094145 0.000363819 -0.000119182 15 1 0.000011009 0.000003584 -0.000011838 16 1 -0.000042914 -0.000001464 0.000003703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410744 RMS 0.000188730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000648381 RMS 0.000207197 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-04 DEPred=-1.65D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2123D-01 Trust test= 1.57D+00 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Eigenvalues --- 0.00082 0.00506 0.00534 0.01624 0.01653 Eigenvalues --- 0.03186 0.03200 0.03200 0.03202 0.04029 Eigenvalues --- 0.04814 0.05354 0.05361 0.09259 0.09280 Eigenvalues --- 0.12789 0.13039 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.21957 0.21977 Eigenvalues --- 0.22000 0.22457 0.28281 0.30385 0.30400 Eigenvalues --- 0.35271 0.35292 0.35292 0.35347 0.36420 Eigenvalues --- 0.36426 0.36581 0.36582 0.36820 0.36820 Eigenvalues --- 0.62945 0.62947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.19103576D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.39815 2.14671 1.25144 Iteration 1 RMS(Cart)= 0.07781389 RMS(Int)= 0.00210805 Iteration 2 RMS(Cart)= 0.00324468 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00001454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001454 ClnCor: largest displacement from symmetrization is 8.67D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48720 -0.00010 -0.00043 0.00058 0.00016 2.48736 R2 2.03209 -0.00003 -0.00037 0.00046 0.00009 2.03218 R3 2.02823 0.00001 -0.00004 -0.00003 -0.00007 2.02816 R4 2.03368 0.00007 0.00031 -0.00027 0.00004 2.03371 R5 2.87423 -0.00020 -0.00200 0.00194 -0.00006 2.87417 R6 2.05174 0.00004 0.00094 -0.00133 -0.00039 2.05136 R7 2.05072 0.00015 0.00113 -0.00129 -0.00017 2.05055 R8 2.91411 -0.00044 0.00501 -0.00309 0.00192 2.91603 R9 2.05072 0.00015 0.00113 -0.00129 -0.00017 2.05055 R10 2.05174 0.00004 0.00094 -0.00133 -0.00039 2.05136 R11 2.87423 -0.00020 -0.00200 0.00194 -0.00006 2.87417 R12 2.48720 -0.00010 -0.00043 0.00058 0.00016 2.48736 R13 2.03368 0.00007 0.00031 -0.00027 0.00004 2.03371 R14 2.02823 0.00001 -0.00004 -0.00003 -0.00007 2.02816 R15 2.03209 -0.00003 -0.00037 0.00046 0.00009 2.03218 A1 2.12989 -0.00003 -0.00105 0.00130 0.00025 2.13014 A2 2.12442 0.00002 0.00036 -0.00059 -0.00023 2.12419 A3 2.02887 0.00001 0.00069 -0.00071 -0.00002 2.02885 A4 2.08371 0.00010 -0.00416 0.00334 -0.00080 2.08291 A5 2.17470 0.00009 0.00016 -0.00081 -0.00063 2.17407 A6 2.02475 -0.00019 0.00395 -0.00252 0.00145 2.02619 A7 1.91550 0.00002 0.00375 -0.00635 -0.00257 1.91292 A8 1.90654 0.00035 -0.00573 0.00726 0.00151 1.90805 A9 1.96257 -0.00065 0.00712 -0.00426 0.00288 1.96545 A10 1.86949 -0.00008 0.00467 -0.00542 -0.00076 1.86873 A11 1.90296 0.00028 -0.00089 -0.00104 -0.00188 1.90108 A12 1.90444 0.00010 -0.00914 0.00981 0.00066 1.90510 A13 1.90444 0.00010 -0.00914 0.00981 0.00066 1.90510 A14 1.90296 0.00028 -0.00089 -0.00104 -0.00188 1.90108 A15 1.96257 -0.00065 0.00712 -0.00426 0.00288 1.96545 A16 1.86949 -0.00008 0.00467 -0.00542 -0.00076 1.86873 A17 1.90654 0.00035 -0.00573 0.00726 0.00151 1.90805 A18 1.91550 0.00002 0.00375 -0.00635 -0.00257 1.91292 A19 2.17470 0.00009 0.00016 -0.00081 -0.00063 2.17407 A20 2.02475 -0.00019 0.00395 -0.00252 0.00145 2.02619 A21 2.08371 0.00010 -0.00416 0.00334 -0.00080 2.08291 A22 2.12442 0.00002 0.00036 -0.00059 -0.00023 2.12419 A23 2.12989 -0.00003 -0.00105 0.00130 0.00025 2.13014 A24 2.02887 0.00001 0.00069 -0.00071 -0.00002 2.02885 D1 -3.13788 0.00004 -0.01597 0.01565 -0.00032 -3.13820 D2 0.01167 0.00000 -0.01616 0.01342 -0.00273 0.00894 D3 0.00403 0.00003 -0.01451 0.01397 -0.00054 0.00348 D4 -3.12961 -0.00001 -0.01470 0.01174 -0.00296 -3.13256 D5 -0.95315 0.00022 -0.15390 0.04315 -0.11077 -1.06392 D6 1.09163 0.00035 -0.14947 0.03717 -0.11229 0.97934 D7 -3.07455 0.00028 -0.16035 0.05184 -0.10849 3.10014 D8 2.19615 0.00018 -0.15405 0.04097 -0.11310 2.08305 D9 -2.04225 0.00031 -0.14962 0.03499 -0.11463 -2.15687 D10 0.07476 0.00024 -0.16050 0.04965 -0.11083 -0.03607 D11 -3.01838 -0.00024 0.01440 0.00713 0.02153 -2.99686 D12 -0.98193 -0.00012 0.01437 0.00556 0.01993 -0.96200 D13 1.14660 -0.00033 0.02333 -0.00607 0.01725 1.16385 D14 1.13627 -0.00004 0.00544 0.01876 0.02420 1.16048 D15 -3.11046 0.00008 0.00542 0.01718 0.02261 -3.08785 D16 -0.98193 -0.00012 0.01437 0.00556 0.01993 -0.96200 D17 -0.90018 -0.00016 0.00547 0.02033 0.02580 -0.87438 D18 1.13627 -0.00004 0.00544 0.01876 0.02420 1.16048 D19 -3.01838 -0.00024 0.01440 0.00713 0.02153 -2.99686 D20 -3.07455 0.00028 -0.16035 0.05184 -0.10849 3.10014 D21 0.07476 0.00024 -0.16050 0.04965 -0.11083 -0.03607 D22 1.09163 0.00035 -0.14947 0.03717 -0.11229 0.97934 D23 -2.04225 0.00031 -0.14962 0.03499 -0.11463 -2.15687 D24 -0.95315 0.00022 -0.15390 0.04315 -0.11077 -1.06392 D25 2.19615 0.00018 -0.15405 0.04097 -0.11310 2.08305 D26 -3.12961 -0.00001 -0.01470 0.01174 -0.00296 -3.13256 D27 0.01167 0.00000 -0.01616 0.01342 -0.00273 0.00894 D28 0.00403 0.00003 -0.01451 0.01397 -0.00054 0.00348 D29 -3.13788 0.00004 -0.01597 0.01565 -0.00032 -3.13820 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.248185 0.001800 NO RMS Displacement 0.077124 0.001200 NO Predicted change in Energy=-5.296289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145455 0.150224 0.049556 2 6 0 -1.940902 -0.379780 0.023692 3 1 0 -3.301772 1.213691 0.017159 4 1 0 -4.028182 -0.457774 0.104411 5 1 0 -1.834989 -1.450292 0.055038 6 6 0 -0.648076 0.418694 -0.042006 7 1 0 -0.629557 1.007394 -0.953856 8 1 0 -0.614410 1.116435 0.788343 9 6 0 0.606408 -0.478896 -0.000265 10 1 0 1.488125 0.145901 0.098012 11 1 0 0.560695 -1.106885 0.883998 12 6 0 0.743023 -1.350904 -1.238899 13 6 0 1.747131 -2.170508 -1.468107 14 1 0 -0.047420 -1.269393 -1.964676 15 1 0 1.801249 -2.759676 -2.363556 16 1 0 2.558026 -2.288248 -0.771663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316253 0.000000 3 H 1.075382 2.095510 0.000000 4 H 1.073255 2.090296 1.824576 0.000000 5 H 2.068575 1.076195 3.041331 2.407826 0.000000 6 C 2.513437 1.520946 2.770853 3.494961 2.216143 7 H 2.841007 2.144639 2.850643 3.849325 2.917388 8 H 2.808125 2.140778 2.797517 3.820961 2.935241 9 C 3.804570 2.549350 4.258994 4.635820 2.628134 10 H 4.633836 3.469883 4.908140 5.549245 3.686837 11 H 4.001520 2.743500 4.588588 4.699670 2.558203 12 C 4.362770 3.121004 4.951282 5.036522 2.886225 13 C 5.623745 4.362770 6.257016 6.225795 3.958569 14 H 3.958569 2.886225 4.547987 4.559201 2.703215 15 H 6.225795 5.036522 6.891755 6.735866 4.559201 16 H 6.257016 4.951282 6.871903 6.891755 4.547987 6 7 8 9 10 6 C 0.000000 7 H 1.085532 0.000000 8 H 1.085106 1.745673 0.000000 9 C 1.543094 2.155459 2.158096 0.000000 10 H 2.158096 2.516580 2.416433 1.085106 0.000000 11 H 2.155459 3.043777 2.516580 1.085532 1.745673 12 C 2.549350 2.743500 3.469883 1.520946 2.140778 13 C 3.804570 4.001520 4.633836 2.513437 2.808125 14 H 2.628134 2.558203 3.686837 2.216143 2.935241 15 H 4.635820 4.699670 5.549245 3.494961 3.820961 16 H 4.258994 4.588588 4.908140 2.770853 2.797517 11 12 13 14 15 11 H 0.000000 12 C 2.144639 0.000000 13 C 2.841007 1.316253 0.000000 14 H 2.917388 1.076195 2.068575 0.000000 15 H 3.849325 2.090296 1.073255 2.407826 0.000000 16 H 2.850643 2.095510 1.075382 3.041331 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568019 2.753903 -0.541901 2 6 0 -0.568019 1.453451 -0.338556 3 1 0 -0.066835 3.435302 0.122146 4 1 0 -1.070138 3.193396 -1.382495 5 1 0 -1.081187 0.811097 -1.032988 6 6 0 0.111273 0.763481 0.834380 7 1 0 1.177805 0.963805 0.806792 8 1 0 -0.266836 1.178382 1.763005 9 6 0 -0.111273 -0.763481 0.834380 10 1 0 0.266836 -1.178382 1.763005 11 1 0 -1.177805 -0.963805 0.806792 12 6 0 0.568019 -1.453451 -0.338556 13 6 0 0.568019 -2.753903 -0.541901 14 1 0 1.081187 -0.811097 -1.032988 15 1 0 1.070138 -3.193396 -1.382495 16 1 0 0.066835 -3.435302 0.122146 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1491889 1.5771268 1.4403362 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6406060370 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.000000 0.000000 0.023569 Ang= 2.70 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.685753840 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0018 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 0.000143471 -0.000074295 -0.000211892 2 6 0.000056534 -0.000062310 0.000101579 3 1 0.000060472 -0.000061192 0.000172828 4 1 -0.000042246 -0.000010753 -0.000122850 5 1 0.000153095 -0.000067449 0.000187415 6 6 0.000509251 -0.000097373 -0.000614243 7 1 0.000075642 0.000376601 -0.000224617 8 1 -0.000031308 -0.000275503 0.000187829 9 6 -0.000632928 -0.000081314 0.000488778 10 1 -0.000084714 0.000107875 -0.000305530 11 1 0.000114752 -0.000101520 0.000417765 12 6 -0.000022740 0.000111135 -0.000067297 13 6 -0.000230353 -0.000051231 0.000123754 14 1 -0.000033688 0.000239966 -0.000066282 15 1 -0.000046376 -0.000117287 0.000032946 16 1 0.000011137 0.000164651 -0.000100184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632928 RMS 0.000220043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001051884 RMS 0.000269508 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.48D-04 DEPred=-5.30D-04 R=-4.69D-01 Trust test=-4.69D-01 RLast= 3.93D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Eigenvalues --- -0.00188 0.00015 0.00506 0.01576 0.01623 Eigenvalues --- 0.03197 0.03200 0.03200 0.03267 0.03540 Eigenvalues --- 0.04012 0.05358 0.05439 0.09273 0.09285 Eigenvalues --- 0.12387 0.12808 0.15774 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.20250 0.21959 Eigenvalues --- 0.22000 0.22022 0.28107 0.30251 0.30400 Eigenvalues --- 0.35169 0.35292 0.35292 0.35487 0.36407 Eigenvalues --- 0.36420 0.36581 0.36590 0.36820 0.36821 Eigenvalues --- 0.62947 0.62993 Use linear search instead of GDIIS. RFO step: Lambda=-1.91773600D-03 EMin=-1.88397294D-03 I= 1 Eig= -1.88D-03 Dot1= 1.50D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.50D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.93D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11781140 RMS(Int)= 0.00487163 Iteration 2 RMS(Cart)= 0.00748091 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 6.29D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00021 0.00000 -0.00002 -0.00002 2.48734 R2 2.03218 -0.00007 0.00000 0.00003 0.00003 2.03221 R3 2.02816 0.00003 0.00000 0.00000 0.00000 2.02816 R4 2.03371 0.00009 0.00000 -0.00006 -0.00006 2.03365 R5 2.87417 -0.00017 0.00000 -0.00028 -0.00028 2.87389 R6 2.05136 0.00039 0.00000 -0.00081 -0.00081 2.05055 R7 2.05055 -0.00003 0.00000 0.00109 0.00109 2.05164 R8 2.91603 -0.00090 0.00000 -0.00099 -0.00099 2.91504 R9 2.05055 -0.00003 0.00000 0.00109 0.00109 2.05164 R10 2.05136 0.00039 0.00000 -0.00081 -0.00081 2.05055 R11 2.87417 -0.00017 0.00000 -0.00028 -0.00028 2.87389 R12 2.48736 -0.00021 0.00000 -0.00002 -0.00002 2.48734 R13 2.03371 0.00009 0.00000 -0.00006 -0.00006 2.03365 R14 2.02816 0.00003 0.00000 0.00000 0.00000 2.02816 R15 2.03218 -0.00007 0.00000 0.00003 0.00003 2.03221 A1 2.13014 -0.00007 0.00000 -0.00004 -0.00004 2.13010 A2 2.12419 0.00005 0.00000 0.00007 0.00007 2.12426 A3 2.02885 0.00002 0.00000 -0.00003 -0.00003 2.02883 A4 2.08291 0.00008 0.00000 0.00148 0.00148 2.08440 A5 2.17407 0.00012 0.00000 0.00086 0.00086 2.17493 A6 2.02619 -0.00020 0.00000 -0.00236 -0.00236 2.02383 A7 1.91292 0.00035 0.00000 -0.00138 -0.00138 1.91154 A8 1.90805 0.00030 0.00000 0.00168 0.00168 1.90972 A9 1.96545 -0.00105 0.00000 -0.00210 -0.00210 1.96335 A10 1.86873 -0.00009 0.00000 -0.00002 -0.00002 1.86871 A11 1.90108 0.00032 0.00000 0.00167 0.00167 1.90275 A12 1.90510 0.00022 0.00000 0.00025 0.00025 1.90535 A13 1.90510 0.00022 0.00000 0.00025 0.00025 1.90535 A14 1.90108 0.00032 0.00000 0.00167 0.00167 1.90275 A15 1.96545 -0.00105 0.00000 -0.00210 -0.00210 1.96335 A16 1.86873 -0.00009 0.00000 -0.00002 -0.00002 1.86871 A17 1.90805 0.00030 0.00000 0.00168 0.00168 1.90972 A18 1.91292 0.00035 0.00000 -0.00138 -0.00138 1.91154 A19 2.17407 0.00012 0.00000 0.00086 0.00086 2.17493 A20 2.02619 -0.00020 0.00000 -0.00236 -0.00236 2.02383 A21 2.08291 0.00008 0.00000 0.00148 0.00148 2.08440 A22 2.12419 0.00005 0.00000 0.00007 0.00007 2.12426 A23 2.13014 -0.00007 0.00000 -0.00004 -0.00004 2.13010 A24 2.02885 0.00002 0.00000 -0.00003 -0.00003 2.02883 D1 -3.13820 -0.00013 0.00000 0.00821 0.00821 -3.12999 D2 0.00894 -0.00017 0.00000 0.01036 0.01036 0.01930 D3 0.00348 -0.00009 0.00000 0.00626 0.00626 0.00975 D4 -3.13256 -0.00012 0.00000 0.00842 0.00842 -3.12414 D5 -1.06392 -0.00003 0.00000 0.16909 0.16910 -0.89483 D6 0.97934 0.00023 0.00000 0.16924 0.16925 1.14858 D7 3.10014 0.00003 0.00000 0.16934 0.16934 -3.01370 D8 2.08305 -0.00007 0.00000 0.17117 0.17117 2.25423 D9 -2.15687 0.00020 0.00000 0.17132 0.17132 -1.98555 D10 -0.03607 -0.00001 0.00000 0.17142 0.17142 0.13535 D11 -2.99686 -0.00018 0.00000 -0.03670 -0.03670 -3.03356 D12 -0.96200 0.00001 0.00000 -0.03565 -0.03565 -0.99766 D13 1.16385 -0.00003 0.00000 -0.03762 -0.03762 1.12623 D14 1.16048 -0.00015 0.00000 -0.03474 -0.03474 1.12574 D15 -3.08785 0.00004 0.00000 -0.03369 -0.03369 -3.12154 D16 -0.96200 0.00001 0.00000 -0.03565 -0.03565 -0.99766 D17 -0.87438 -0.00034 0.00000 -0.03579 -0.03579 -0.91017 D18 1.16048 -0.00015 0.00000 -0.03474 -0.03474 1.12574 D19 -2.99686 -0.00018 0.00000 -0.03670 -0.03670 -3.03356 D20 3.10014 0.00003 0.00000 0.16934 0.16934 -3.01370 D21 -0.03607 -0.00001 0.00000 0.17142 0.17142 0.13535 D22 0.97934 0.00023 0.00000 0.16924 0.16925 1.14858 D23 -2.15687 0.00020 0.00000 0.17132 0.17132 -1.98555 D24 -1.06392 -0.00003 0.00000 0.16909 0.16910 -0.89483 D25 2.08305 -0.00007 0.00000 0.17117 0.17117 2.25423 D26 -3.13256 -0.00012 0.00000 0.00842 0.00842 -3.12414 D27 0.00894 -0.00017 0.00000 0.01036 0.01036 0.01930 D28 0.00348 -0.00009 0.00000 0.00626 0.00626 0.00975 D29 -3.13820 -0.00013 0.00000 0.00821 0.00821 -3.12999 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.384853 0.001800 NO RMS Displacement 0.119099 0.001200 NO Predicted change in Energy=-4.886999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123366 0.084955 -0.025093 2 6 0 -1.903543 -0.398019 0.081021 3 1 0 -3.310643 1.131548 -0.186496 4 1 0 -3.988224 -0.546883 0.043348 5 1 0 -1.764401 -1.454476 0.231557 6 6 0 -0.634750 0.437908 0.016122 7 1 0 -0.656495 1.061741 -0.871467 8 1 0 -0.596983 1.103790 0.872791 9 6 0 0.641693 -0.427877 -0.009079 10 1 0 1.511911 0.218090 0.055372 11 1 0 0.653300 -1.066356 0.868226 12 6 0 0.739267 -1.284115 -1.262138 13 6 0 1.653167 -2.209084 -1.466373 14 1 0 0.000351 -1.094206 -2.021124 15 1 0 1.688059 -2.776372 -2.376785 16 1 0 2.404552 -2.440659 -0.732702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316242 0.000000 3 H 1.075397 2.095488 0.000000 4 H 1.073258 2.090329 1.824575 0.000000 5 H 2.069422 1.076161 3.041900 2.409261 0.000000 6 C 2.513858 1.520796 2.771749 3.495188 2.214417 7 H 2.784944 2.143190 2.742000 3.811165 2.962341 8 H 2.868246 2.142296 2.913214 3.861763 2.884228 9 C 3.799859 2.547005 4.252557 4.631743 2.626994 10 H 4.637887 3.470673 4.914258 5.553090 3.682762 11 H 4.048055 2.757501 4.653608 4.742786 2.530072 12 C 4.280721 3.094137 4.836755 4.959534 2.920359 13 C 5.491373 4.280721 6.118604 6.071858 3.890009 14 H 3.890009 2.920359 4.391186 4.524415 2.884219 15 H 6.071858 4.959534 6.712393 6.561086 4.524415 16 H 6.118604 4.836755 6.761838 6.712393 4.391186 6 7 8 9 10 6 C 0.000000 7 H 1.085106 0.000000 8 H 1.085683 1.745779 0.000000 9 C 1.542572 2.155914 2.158244 0.000000 10 H 2.158244 2.504548 2.429006 1.085683 0.000000 11 H 2.155914 3.044814 2.504548 1.085106 1.745779 12 C 2.547005 2.757501 3.470673 1.520796 2.142296 13 C 3.799859 4.048055 4.637887 2.513858 2.868246 14 H 2.626994 2.530072 3.682762 2.214417 2.884228 15 H 4.631743 4.742786 5.553090 3.495188 3.861763 16 H 4.252557 4.653608 4.914258 2.771749 2.913214 11 12 13 14 15 11 H 0.000000 12 C 2.143190 0.000000 13 C 2.784944 1.316242 0.000000 14 H 2.962341 1.076161 2.069422 0.000000 15 H 3.811165 2.090329 1.073258 2.409261 0.000000 16 H 2.742000 2.095488 1.075397 3.041900 1.824575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715424 2.650842 -0.617095 2 6 0 -0.715424 1.371710 -0.306747 3 1 0 -0.165960 3.376843 -0.044828 4 1 0 -1.264442 3.027070 -1.459066 5 1 0 -1.271718 0.680009 -0.915197 6 6 0 0.019617 0.771036 0.881414 7 1 0 1.054095 1.098456 0.871130 8 1 0 -0.421913 1.138862 1.802533 9 6 0 -0.019617 -0.771036 0.881414 10 1 0 0.421913 -1.138862 1.802533 11 1 0 -1.054095 -1.098456 0.871130 12 6 0 0.715424 -1.371710 -0.306747 13 6 0 0.715424 -2.650842 -0.617095 14 1 0 1.271718 -0.680009 -0.915197 15 1 0 1.264442 -3.027070 -1.459066 16 1 0 0.165960 -3.376843 -0.044828 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2093729 1.6343695 1.4753572 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0487966484 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 0.000000 0.000000 -0.036072 Ang= -4.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.686236044 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 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 0.000198660 -0.000104942 -0.000701031 2 6 0.000228151 -0.000031959 0.000156560 3 1 0.000053659 -0.000041452 0.000237415 4 1 -0.000027668 -0.000033944 -0.000136591 5 1 0.000062082 0.000041639 0.000781506 6 6 0.000183359 -0.000291115 -0.000865267 7 1 0.000008664 0.000801709 -0.000093378 8 1 0.000101145 -0.000700484 0.000337745 9 6 -0.000725086 -0.000491566 0.000315704 10 1 -0.000377238 0.000301587 -0.000617832 11 1 0.000512274 -0.000049062 0.000621852 12 6 -0.000062575 0.000271181 0.000011411 13 6 -0.000521324 -0.000361238 0.000373701 14 1 0.000382489 0.000600674 -0.000330504 15 1 -0.000076923 -0.000117168 0.000030488 16 1 0.000060329 0.000206141 -0.000121779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865267 RMS 0.000379196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000924227 RMS 0.000311729 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 Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01256 0.00000 0.00506 0.00813 0.01625 Eigenvalues --- 0.01664 0.03200 0.03200 0.03200 0.03360 Eigenvalues --- 0.04023 0.05358 0.05362 0.09108 0.09269 Eigenvalues --- 0.11993 0.12795 0.15790 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21351 0.21956 Eigenvalues --- 0.22000 0.22056 0.28137 0.30016 0.30400 Eigenvalues --- 0.34176 0.35265 0.35292 0.35292 0.36409 Eigenvalues --- 0.36420 0.36572 0.36581 0.36819 0.36820 Eigenvalues --- 0.62874 0.62947 RFO step: Lambda=-1.26602051D-02 EMin=-1.25562218D-02 I= 1 Eig= -1.26D-02 Dot1= -6.86D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.86D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.54D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11298526 RMS(Int)= 0.00719994 Iteration 2 RMS(Cart)= 0.01141024 RMS(Int)= 0.00110542 Iteration 3 RMS(Cart)= 0.00010153 RMS(Int)= 0.00110319 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110319 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48734 -0.00023 0.00000 -0.00363 -0.00363 2.48371 R2 2.03221 -0.00009 0.00000 -0.00294 -0.00294 2.02927 R3 2.02816 0.00003 0.00000 0.00105 0.00105 2.02921 R4 2.03365 0.00008 0.00000 -0.00090 -0.00090 2.03275 R5 2.87389 -0.00032 0.00000 -0.00467 -0.00467 2.86921 R6 2.05055 0.00054 0.00000 0.02204 0.02204 2.07259 R7 2.05164 -0.00016 0.00000 -0.01010 -0.01010 2.04154 R8 2.91504 -0.00088 0.00000 -0.00690 -0.00690 2.90814 R9 2.05164 -0.00016 0.00000 -0.01010 -0.01010 2.04154 R10 2.05055 0.00054 0.00000 0.02204 0.02204 2.07259 R11 2.87389 -0.00032 0.00000 -0.00467 -0.00467 2.86921 R12 2.48734 -0.00023 0.00000 -0.00363 -0.00363 2.48371 R13 2.03365 0.00008 0.00000 -0.00090 -0.00090 2.03275 R14 2.02816 0.00003 0.00000 0.00105 0.00105 2.02921 R15 2.03221 -0.00009 0.00000 -0.00294 -0.00294 2.02927 A1 2.13010 -0.00007 0.00000 -0.00607 -0.00620 2.12390 A2 2.12426 0.00004 0.00000 0.00353 0.00340 2.12766 A3 2.02883 0.00003 0.00000 0.00258 0.00245 2.03127 A4 2.08440 0.00008 0.00000 -0.01302 -0.01317 2.07122 A5 2.17493 0.00001 0.00000 -0.00267 -0.00283 2.17210 A6 2.02383 -0.00009 0.00000 0.01548 0.01532 2.03915 A7 1.91154 0.00043 0.00000 0.09146 0.09079 2.00233 A8 1.90972 0.00018 0.00000 -0.08354 -0.08478 1.82495 A9 1.96335 -0.00092 0.00000 0.00677 0.00378 1.96713 A10 1.86871 -0.00007 0.00000 0.02105 0.02323 1.89193 A11 1.90275 0.00026 0.00000 0.01335 0.01078 1.91353 A12 1.90535 0.00016 0.00000 -0.04833 -0.05080 1.85454 A13 1.90535 0.00016 0.00000 -0.04833 -0.05080 1.85454 A14 1.90275 0.00026 0.00000 0.01335 0.01078 1.91353 A15 1.96335 -0.00092 0.00000 0.00677 0.00378 1.96713 A16 1.86871 -0.00007 0.00000 0.02105 0.02323 1.89193 A17 1.90972 0.00018 0.00000 -0.08354 -0.08478 1.82495 A18 1.91154 0.00043 0.00000 0.09146 0.09079 2.00233 A19 2.17493 0.00001 0.00000 -0.00267 -0.00283 2.17210 A20 2.02383 -0.00009 0.00000 0.01548 0.01532 2.03915 A21 2.08440 0.00008 0.00000 -0.01302 -0.01317 2.07122 A22 2.12426 0.00004 0.00000 0.00353 0.00340 2.12766 A23 2.13010 -0.00007 0.00000 -0.00607 -0.00620 2.12390 A24 2.02883 0.00003 0.00000 0.00258 0.00245 2.03127 D1 -3.12999 -0.00019 0.00000 -0.10661 -0.10645 3.04674 D2 0.01930 -0.00020 0.00000 -0.07199 -0.07214 -0.05284 D3 0.00975 -0.00011 0.00000 -0.07505 -0.07490 -0.06515 D4 -3.12414 -0.00013 0.00000 -0.04043 -0.04058 3.11846 D5 -0.89483 0.00030 0.00000 0.09969 0.10138 -0.79345 D6 1.14858 0.00057 0.00000 0.12959 0.12789 1.27647 D7 -3.01370 0.00028 0.00000 0.01401 0.01372 -2.99998 D8 2.25423 0.00029 0.00000 0.13334 0.13523 2.38946 D9 -1.98555 0.00056 0.00000 0.16324 0.16174 -1.82381 D10 0.13535 0.00027 0.00000 0.04766 0.04757 0.18293 D11 -3.03356 -0.00013 0.00000 0.12006 0.12008 -2.91348 D12 -0.99766 0.00003 0.00000 0.12571 0.12527 -0.87239 D13 1.12623 0.00015 0.00000 0.25551 0.25467 1.38090 D14 1.12574 -0.00025 0.00000 -0.00974 -0.00932 1.11641 D15 -3.12154 -0.00009 0.00000 -0.00409 -0.00414 -3.12568 D16 -0.99766 0.00003 0.00000 0.12571 0.12527 -0.87239 D17 -0.91017 -0.00041 0.00000 -0.01539 -0.01451 -0.92468 D18 1.12574 -0.00025 0.00000 -0.00974 -0.00932 1.11641 D19 -3.03356 -0.00013 0.00000 0.12006 0.12008 -2.91348 D20 -3.01370 0.00028 0.00000 0.01401 0.01372 -2.99998 D21 0.13535 0.00027 0.00000 0.04766 0.04757 0.18293 D22 1.14858 0.00057 0.00000 0.12959 0.12789 1.27647 D23 -1.98555 0.00056 0.00000 0.16324 0.16174 -1.82381 D24 -0.89483 0.00030 0.00000 0.09969 0.10138 -0.79345 D25 2.25423 0.00029 0.00000 0.13334 0.13523 2.38946 D26 -3.12414 -0.00013 0.00000 -0.04043 -0.04058 3.11846 D27 0.01930 -0.00020 0.00000 -0.07199 -0.07214 -0.05284 D28 0.00975 -0.00011 0.00000 -0.07505 -0.07490 -0.06515 D29 -3.12999 -0.00019 0.00000 -0.10661 -0.10645 3.04674 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.474340 0.001800 NO RMS Displacement 0.119661 0.001200 NO Predicted change in Energy=-2.900009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155649 0.114312 0.018712 2 6 0 -1.948949 -0.387633 0.157863 3 1 0 -3.311953 1.149808 -0.218883 4 1 0 -4.037889 -0.480732 0.162402 5 1 0 -1.848785 -1.408237 0.482567 6 6 0 -0.664161 0.391834 -0.059061 7 1 0 -0.648508 1.006948 -0.966965 8 1 0 -0.595700 1.046491 0.797597 9 6 0 0.587418 -0.502711 -0.018792 10 1 0 1.433970 0.164633 0.052799 11 1 0 0.563664 -1.129529 0.880894 12 6 0 0.807777 -1.261121 -1.315542 13 6 0 1.711963 -2.200136 -1.483282 14 1 0 0.199910 -0.974041 -2.155293 15 1 0 1.818707 -2.725520 -2.413684 16 1 0 2.402081 -2.464383 -0.704151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314320 0.000000 3 H 1.073841 2.088886 0.000000 4 H 1.073812 2.091019 1.825109 0.000000 5 H 2.059421 1.075685 3.029272 2.398948 0.000000 6 C 2.508103 1.518323 2.758781 3.491770 2.221925 7 H 2.837978 2.213875 2.770195 3.869957 3.061850 8 H 2.833541 2.072981 2.902057 3.818972 2.774014 9 C 3.793768 2.545114 4.239806 4.628907 2.646965 10 H 4.590022 3.429312 4.854706 5.510876 3.665392 11 H 4.015444 2.717795 4.628747 4.702283 2.460946 12 C 4.402363 3.245526 4.897695 5.125798 3.211255 13 C 5.595204 4.402363 6.169325 6.222975 4.143741 14 H 4.143741 3.211255 4.538017 4.855306 3.368083 15 H 6.222975 5.125798 6.794041 6.780487 4.855306 16 H 6.169325 4.897695 6.778499 6.794041 4.538017 6 7 8 9 10 6 C 0.000000 7 H 1.096768 0.000000 8 H 1.080335 1.765794 0.000000 9 C 1.538922 2.169243 2.113359 0.000000 10 H 2.113359 2.467008 2.334943 1.080335 0.000000 11 H 2.169243 3.073838 2.467008 1.096768 1.765794 12 C 2.545114 2.717795 3.429312 1.518323 2.072981 13 C 3.793768 4.015444 4.590022 2.508103 2.833541 14 H 2.646965 2.460946 3.665392 2.221925 2.774014 15 H 4.628907 4.702283 5.510876 3.491770 3.818972 16 H 4.239806 4.628747 4.854706 2.758781 2.902057 11 12 13 14 15 11 H 0.000000 12 C 2.213875 0.000000 13 C 2.837978 1.314320 0.000000 14 H 3.061850 1.075685 2.059421 0.000000 15 H 3.869957 2.091019 1.073812 2.398948 0.000000 16 H 2.770195 2.088886 1.073841 3.029272 1.825109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832752 2.670786 -0.582686 2 6 0 -0.832752 1.392797 -0.275796 3 1 0 -0.236523 3.380987 -0.041150 4 1 0 -1.447832 3.065540 -1.369399 5 1 0 -1.513560 0.738331 -0.790842 6 6 0 0.033180 0.768745 0.804031 7 1 0 1.081062 1.092440 0.795813 8 1 0 -0.415955 1.090858 1.732279 9 6 0 -0.033180 -0.768745 0.804031 10 1 0 0.415955 -1.090858 1.732279 11 1 0 -1.081062 -1.092440 0.795813 12 6 0 0.832752 -1.392797 -0.275796 13 6 0 0.832752 -2.670786 -0.582686 14 1 0 1.513560 -0.738331 -0.790842 15 1 0 1.447832 -3.065540 -1.369399 16 1 0 0.236523 -3.380987 -0.041150 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8880000 1.5559976 1.4464605 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3161087895 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.000000 0.000000 -0.018216 Ang= -2.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.681151729 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0017 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 -0.002608326 0.001221193 0.001421977 2 6 -0.002790046 -0.001146935 -0.009945919 3 1 -0.000896119 0.000005337 -0.004855067 4 1 0.000313640 0.000924177 0.002710486 5 1 0.002894632 -0.001171228 -0.003463801 6 6 0.000145621 -0.002083810 0.012260086 7 1 -0.006315233 -0.006800657 0.007336631 8 1 0.003252342 0.009302456 0.000096686 9 6 0.004505053 0.008803056 -0.007542140 10 1 0.004905213 0.002483498 0.008178868 11 1 0.002089372 0.000695176 -0.011623619 12 6 -0.004272610 -0.009057119 0.002781101 13 6 0.002899146 -0.000801020 -0.001126951 14 1 -0.004017634 -0.000451274 0.002324555 15 1 0.001823376 0.002163363 -0.000542558 16 1 -0.001928428 -0.004086213 0.001989663 ------------------------------------------------------------------- Cartesian Forces: Max 0.012260086 RMS 0.004849886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011246362 RMS 0.003821936 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 ITU= 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00396 0.00506 0.01590 0.01608 Eigenvalues --- 0.03192 0.03200 0.03203 0.03246 0.03859 Eigenvalues --- 0.04471 0.05610 0.05861 0.09213 0.09219 Eigenvalues --- 0.12867 0.13090 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16082 0.21246 0.22002 Eigenvalues --- 0.22021 0.22064 0.28276 0.30236 0.30400 Eigenvalues --- 0.35235 0.35292 0.35292 0.36258 0.36418 Eigenvalues --- 0.36420 0.36581 0.36615 0.36820 0.36821 Eigenvalues --- 0.62947 0.63133 RFO step: Lambda=-1.36163899D-03 EMin= 4.12269493D-07 Quartic linear search produced a step of -0.94133. Iteration 1 RMS(Cart)= 0.20284494 RMS(Int)= 0.02381262 Iteration 2 RMS(Cart)= 0.05258738 RMS(Int)= 0.00090004 Iteration 3 RMS(Cart)= 0.00235109 RMS(Int)= 0.00023387 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00023387 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023387 ClnCor: largest displacement from symmetrization is 8.13D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00383 0.00342 -0.00084 0.00258 2.48628 R2 2.02927 0.00121 0.00277 -0.00062 0.00215 2.03141 R3 2.02921 -0.00041 -0.00099 0.00013 -0.00086 2.02835 R4 2.03275 0.00034 0.00085 0.00008 0.00093 2.03368 R5 2.86921 0.00068 0.00440 -0.00596 -0.00156 2.86765 R6 2.07259 -0.00998 -0.02075 0.00388 -0.01686 2.05573 R7 2.04154 0.00592 0.00951 -0.00077 0.00874 2.05028 R8 2.90814 0.00488 0.00649 -0.00385 0.00264 2.91078 R9 2.04154 0.00592 0.00951 -0.00077 0.00874 2.05028 R10 2.07259 -0.00998 -0.02075 0.00388 -0.01686 2.05573 R11 2.86921 0.00068 0.00440 -0.00596 -0.00156 2.86765 R12 2.48371 0.00383 0.00342 -0.00084 0.00258 2.48628 R13 2.03275 0.00034 0.00085 0.00008 0.00093 2.03368 R14 2.02921 -0.00041 -0.00099 0.00013 -0.00086 2.02835 R15 2.02927 0.00121 0.00277 -0.00062 0.00215 2.03141 A1 2.12390 0.00114 0.00584 -0.00080 0.00506 2.12896 A2 2.12766 -0.00056 -0.00320 0.00015 -0.00303 2.12463 A3 2.03127 -0.00054 -0.00230 0.00061 -0.00167 2.02960 A4 2.07122 0.00223 0.01240 0.00131 0.01369 2.08491 A5 2.17210 0.00154 0.00267 -0.00140 0.00124 2.17334 A6 2.03915 -0.00376 -0.01442 0.00021 -0.01423 2.02492 A7 2.00233 -0.00771 -0.08546 0.00776 -0.07771 1.92462 A8 1.82495 0.00626 0.07980 -0.00390 0.07646 1.90141 A9 1.96713 0.00021 -0.00355 -0.00479 -0.00772 1.95941 A10 1.89193 -0.00203 -0.02187 0.00387 -0.01840 1.87353 A11 1.91353 0.00301 -0.01015 0.00223 -0.00767 1.90586 A12 1.85454 0.00086 0.04782 -0.00623 0.04228 1.89683 A13 1.85454 0.00086 0.04782 -0.00623 0.04228 1.89683 A14 1.91353 0.00301 -0.01015 0.00223 -0.00767 1.90586 A15 1.96713 0.00021 -0.00355 -0.00479 -0.00772 1.95941 A16 1.89193 -0.00203 -0.02187 0.00387 -0.01840 1.87353 A17 1.82495 0.00626 0.07980 -0.00390 0.07646 1.90141 A18 2.00233 -0.00771 -0.08546 0.00776 -0.07771 1.92462 A19 2.17210 0.00154 0.00267 -0.00140 0.00124 2.17334 A20 2.03915 -0.00376 -0.01442 0.00021 -0.01423 2.02492 A21 2.07122 0.00223 0.01240 0.00131 0.01369 2.08491 A22 2.12766 -0.00056 -0.00320 0.00015 -0.00303 2.12463 A23 2.12390 0.00114 0.00584 -0.00080 0.00506 2.12896 A24 2.03127 -0.00054 -0.00230 0.00061 -0.00167 2.02960 D1 3.04674 0.00430 0.10021 0.00747 0.10769 -3.12876 D2 -0.05284 0.00385 0.06791 0.00408 0.07198 0.01914 D3 -0.06515 0.00268 0.07050 0.00949 0.08001 0.01486 D4 3.11846 0.00222 0.03820 0.00610 0.04429 -3.12043 D5 -0.79345 0.00082 -0.09543 0.26148 0.16580 -0.62765 D6 1.27647 -0.00172 -0.12039 0.26789 0.14781 1.42429 D7 -2.99998 0.00305 -0.01292 0.25592 0.24291 -2.75706 D8 2.38946 0.00025 -0.12730 0.25812 0.13059 2.52005 D9 -1.82381 -0.00229 -0.15225 0.26453 0.11261 -1.71120 D10 0.18293 0.00248 -0.04478 0.25256 0.20771 0.39063 D11 -2.91348 -0.00315 -0.11304 -0.13299 -0.24604 3.12366 D12 -0.87239 -0.00353 -0.11792 -0.13072 -0.24849 -1.12088 D13 1.38090 -0.01125 -0.23973 -0.12225 -0.36172 1.01918 D14 1.11641 0.00457 0.00878 -0.14146 -0.13281 0.98361 D15 -3.12568 0.00418 0.00390 -0.13918 -0.13525 3.02225 D16 -0.87239 -0.00353 -0.11792 -0.13072 -0.24849 -1.12088 D17 -0.92468 0.00495 0.01366 -0.14373 -0.13036 -1.05504 D18 1.11641 0.00457 0.00878 -0.14146 -0.13281 0.98361 D19 -2.91348 -0.00315 -0.11304 -0.13299 -0.24604 3.12366 D20 -2.99998 0.00305 -0.01292 0.25592 0.24291 -2.75706 D21 0.18293 0.00248 -0.04478 0.25256 0.20771 0.39063 D22 1.27647 -0.00172 -0.12039 0.26789 0.14781 1.42429 D23 -1.82381 -0.00229 -0.15225 0.26453 0.11261 -1.71120 D24 -0.79345 0.00082 -0.09543 0.26148 0.16580 -0.62765 D25 2.38946 0.00025 -0.12730 0.25812 0.13059 2.52005 D26 3.11846 0.00222 0.03820 0.00610 0.04429 -3.12043 D27 -0.05284 0.00385 0.06791 0.00408 0.07198 0.01914 D28 -0.06515 0.00268 0.07050 0.00949 0.08001 0.01486 D29 3.04674 0.00430 0.10021 0.00747 0.10769 -3.12876 Item Value Threshold Converged? Maximum Force 0.011246 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.674730 0.001800 NO RMS Displacement 0.237964 0.001200 NO Predicted change in Energy=-1.336000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053952 -0.030014 -0.159579 2 6 0 -1.836199 -0.426671 0.141696 3 1 0 -3.263924 0.977162 -0.471158 4 1 0 -3.894102 -0.695849 -0.105667 5 1 0 -1.670297 -1.447974 0.437626 6 6 0 -0.609217 0.465789 0.113009 7 1 0 -0.679148 1.176455 -0.707644 8 1 0 -0.568333 1.038051 1.033870 9 6 0 0.695889 -0.340567 -0.025084 10 1 0 1.530427 0.351972 -0.057859 11 1 0 0.826213 -0.963976 0.856837 12 6 0 0.714434 -1.194043 -1.279686 13 6 0 1.470491 -2.257754 -1.446786 14 1 0 0.058096 -0.881318 -2.073148 15 1 0 1.461655 -2.818525 -2.361965 16 1 0 2.131859 -2.612757 -0.677281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315684 0.000000 3 H 1.074976 2.093976 0.000000 4 H 1.073357 2.090122 1.824739 0.000000 5 H 2.069242 1.076177 3.040858 2.409599 0.000000 6 C 2.509353 1.517495 2.765903 3.491087 2.212184 7 H 2.719492 2.151780 2.603212 3.768797 3.030123 8 H 2.956921 2.132808 3.087883 3.919909 2.783909 9 C 3.765081 2.539035 4.197083 4.604425 2.653165 10 H 4.601390 3.461254 4.852575 5.525009 3.705394 11 H 4.118381 2.808658 4.718136 4.824902 2.577315 12 C 4.100041 3.019092 4.603822 4.781749 2.949676 13 C 5.204835 4.100041 5.816460 5.746042 3.751174 14 H 3.751174 2.949676 4.129907 4.418738 3.100391 15 H 5.746042 4.781749 6.349290 6.187145 4.418738 16 H 5.816460 4.603822 6.484171 6.349290 4.129907 6 7 8 9 10 6 C 0.000000 7 H 1.087846 0.000000 8 H 1.084960 1.750516 0.000000 9 C 1.540319 2.158233 2.149472 0.000000 10 H 2.149472 2.446265 2.463204 1.084960 0.000000 11 H 2.158233 3.048796 2.446265 1.087846 1.750516 12 C 2.539035 2.808658 3.461254 1.517495 2.132808 13 C 3.765081 4.118381 4.601390 2.509353 2.956921 14 H 2.653165 2.577315 3.705394 2.212184 2.783909 15 H 4.604425 4.824902 5.525009 3.491087 3.919909 16 H 4.197083 4.718136 4.852575 2.765903 3.087883 11 12 13 14 15 11 H 0.000000 12 C 2.151780 0.000000 13 C 2.719492 1.315684 0.000000 14 H 3.030123 1.076177 2.069242 0.000000 15 H 3.768797 2.090122 1.073357 2.409599 0.000000 16 H 2.603212 2.093976 1.074976 3.040858 1.824739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110173 2.600084 -0.733975 2 6 0 -0.485592 1.429311 -0.265601 3 1 0 0.677550 3.170496 -0.276050 4 1 0 -0.576333 3.039413 -1.595242 5 1 0 -1.271065 0.887413 -0.763131 6 6 0 0.110173 0.762238 0.960316 7 1 0 1.176320 0.969567 1.021583 8 1 0 -0.352183 1.180174 1.848401 9 6 0 -0.110173 -0.762238 0.960316 10 1 0 0.352183 -1.180174 1.848401 11 1 0 -1.176320 -0.969567 1.021583 12 6 0 0.485592 -1.429311 -0.265601 13 6 0 0.110173 -2.600084 -0.733975 14 1 0 1.271065 -0.887413 -0.763131 15 1 0 0.576333 -3.039413 -1.595242 16 1 0 -0.677550 -3.170496 -0.276050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8310009 1.7761956 1.5579238 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2781722375 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.16D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994932 0.000000 0.000000 0.100546 Ang= 11.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992967 0.000000 0.000000 0.118392 Ang= 13.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.687984406 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0018 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 -0.000634595 -0.000247184 -0.000629633 2 6 0.000022943 0.000558561 -0.001132603 3 1 -0.000034137 0.000026286 -0.000237793 4 1 -0.000049135 0.000071770 -0.000027934 5 1 0.000429913 0.000470092 0.001288552 6 6 -0.000755704 -0.000046701 -0.000624306 7 1 -0.001364737 -0.001101068 0.001677561 8 1 0.000480163 0.000864486 0.000715117 9 6 0.000048068 -0.000975686 -0.000093567 10 1 0.000712398 0.000858515 0.000494696 11 1 0.000755626 0.000221029 -0.002295484 12 6 -0.000177945 -0.000782508 0.000975358 13 6 -0.000157555 -0.000897306 -0.000173976 14 1 0.000744023 0.001226000 -0.000097635 15 1 0.000061874 -0.000053365 0.000040856 16 1 -0.000081199 -0.000192921 0.000120789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295484 RMS 0.000733992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018725 RMS 0.000668289 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 Update second derivatives using D2CorX and points 5 7 DE= -1.75D-03 DEPred=-1.34D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 4.2426D-01 3.0061D+00 Trust test= 1.31D+00 RLast= 1.00D+00 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00524 0.00020 0.00506 0.00652 0.01625 Eigenvalues --- 0.01701 0.03188 0.03200 0.03200 0.03714 Eigenvalues --- 0.04054 0.05114 0.05384 0.08412 0.09214 Eigenvalues --- 0.12163 0.12765 0.13257 0.15809 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.21706 Eigenvalues --- 0.21963 0.22000 0.26073 0.30041 0.30400 Eigenvalues --- 0.33538 0.35248 0.35292 0.35292 0.36406 Eigenvalues --- 0.36420 0.36567 0.36581 0.36817 0.36820 Eigenvalues --- 0.62552 0.62947 RFO step: Lambda=-6.88093233D-03 EMin=-5.23988831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17219751 RMS(Int)= 0.02931355 Iteration 2 RMS(Cart)= 0.04742958 RMS(Int)= 0.00172324 Iteration 3 RMS(Cart)= 0.00143129 RMS(Int)= 0.00132697 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00132697 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132697 ClnCor: largest displacement from symmetrization is 1.06D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48628 0.00082 0.00000 0.01340 0.01340 2.49968 R2 2.03141 0.00010 0.00000 0.00530 0.00530 2.03671 R3 2.02835 -0.00001 0.00000 -0.00166 -0.00166 2.02669 R4 2.03368 -0.00003 0.00000 -0.00569 -0.00569 2.02799 R5 2.86765 -0.00032 0.00000 0.01221 0.01221 2.87986 R6 2.05573 -0.00190 0.00000 -0.05761 -0.05761 1.99812 R7 2.05028 0.00108 0.00000 0.02436 0.02436 2.07463 R8 2.91078 0.00202 0.00000 0.10696 0.10696 3.01774 R9 2.05028 0.00108 0.00000 0.02436 0.02436 2.07463 R10 2.05573 -0.00190 0.00000 -0.05761 -0.05761 1.99812 R11 2.86765 -0.00032 0.00000 0.01221 0.01221 2.87986 R12 2.48628 0.00082 0.00000 0.01340 0.01340 2.49968 R13 2.03368 -0.00003 0.00000 -0.00569 -0.00569 2.02799 R14 2.02835 -0.00001 0.00000 -0.00166 -0.00166 2.02669 R15 2.03141 0.00010 0.00000 0.00530 0.00530 2.03671 A1 2.12896 0.00000 0.00000 0.00540 0.00495 2.13391 A2 2.12463 0.00009 0.00000 0.00002 -0.00042 2.12421 A3 2.02960 -0.00009 0.00000 -0.00533 -0.00577 2.02382 A4 2.08491 0.00029 0.00000 0.00078 0.00032 2.08523 A5 2.17334 0.00076 0.00000 0.01936 0.01891 2.19225 A6 2.02492 -0.00105 0.00000 -0.02043 -0.02087 2.00406 A7 1.92462 -0.00084 0.00000 -0.09448 -0.09391 1.83071 A8 1.90141 0.00025 0.00000 0.00644 0.00154 1.90295 A9 1.95941 -0.00001 0.00000 0.09358 0.09193 2.05134 A10 1.87353 -0.00022 0.00000 -0.02674 -0.02754 1.84600 A11 1.90586 0.00062 0.00000 -0.01083 -0.00814 1.89771 A12 1.89683 0.00020 0.00000 0.02860 0.02564 1.92247 A13 1.89683 0.00020 0.00000 0.02860 0.02564 1.92247 A14 1.90586 0.00062 0.00000 -0.01083 -0.00814 1.89771 A15 1.95941 -0.00001 0.00000 0.09358 0.09193 2.05134 A16 1.87353 -0.00022 0.00000 -0.02674 -0.02754 1.84600 A17 1.90141 0.00025 0.00000 0.00644 0.00154 1.90295 A18 1.92462 -0.00084 0.00000 -0.09448 -0.09391 1.83071 A19 2.17334 0.00076 0.00000 0.01936 0.01891 2.19225 A20 2.02492 -0.00105 0.00000 -0.02043 -0.02087 2.00406 A21 2.08491 0.00029 0.00000 0.00078 0.00032 2.08523 A22 2.12463 0.00009 0.00000 0.00002 -0.00042 2.12421 A23 2.12896 0.00000 0.00000 0.00540 0.00495 2.13391 A24 2.02960 -0.00009 0.00000 -0.00533 -0.00577 2.02382 D1 -3.12876 0.00011 0.00000 0.08678 0.08661 -3.04215 D2 0.01914 0.00026 0.00000 0.14522 0.14538 0.16452 D3 0.01486 -0.00007 0.00000 0.02901 0.02885 0.04371 D4 -3.12043 0.00007 0.00000 0.08745 0.08763 -3.03280 D5 -0.62765 0.00092 0.00000 0.23276 0.23125 -0.39640 D6 1.42429 0.00031 0.00000 0.14936 0.14984 1.57413 D7 -2.75706 0.00073 0.00000 0.24937 0.25078 -2.50629 D8 2.52005 0.00106 0.00000 0.28932 0.28756 2.80761 D9 -1.71120 0.00045 0.00000 0.20592 0.20615 -1.50505 D10 0.39063 0.00087 0.00000 0.30593 0.30709 0.69772 D11 3.12366 -0.00003 0.00000 0.10682 0.10709 -3.05243 D12 -1.12088 0.00016 0.00000 0.08490 0.08380 -1.03708 D13 1.01918 -0.00048 0.00000 0.02004 0.01839 1.03756 D14 0.98361 0.00061 0.00000 0.17168 0.17251 1.15611 D15 3.02225 0.00080 0.00000 0.14976 0.14922 -3.11172 D16 -1.12088 0.00016 0.00000 0.08490 0.08380 -1.03708 D17 -1.05504 0.00042 0.00000 0.19360 0.19579 -0.85924 D18 0.98361 0.00061 0.00000 0.17168 0.17251 1.15611 D19 3.12366 -0.00003 0.00000 0.10682 0.10709 -3.05243 D20 -2.75706 0.00073 0.00000 0.24937 0.25078 -2.50629 D21 0.39063 0.00087 0.00000 0.30593 0.30709 0.69772 D22 1.42429 0.00031 0.00000 0.14936 0.14984 1.57413 D23 -1.71120 0.00045 0.00000 0.20592 0.20615 -1.50505 D24 -0.62765 0.00092 0.00000 0.23276 0.23125 -0.39640 D25 2.52005 0.00106 0.00000 0.28932 0.28756 2.80761 D26 -3.12043 0.00007 0.00000 0.08745 0.08763 -3.03280 D27 0.01914 0.00026 0.00000 0.14522 0.14538 0.16452 D28 0.01486 -0.00007 0.00000 0.02901 0.02885 0.04371 D29 -3.12876 0.00011 0.00000 0.08678 0.08661 -3.04215 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.707356 0.001800 NO RMS Displacement 0.200806 0.001200 NO Predicted change in Energy=-6.283616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106430 -0.052048 -0.158281 2 6 0 -1.909136 -0.401097 0.282609 3 1 0 -3.261935 0.820769 -0.771162 4 1 0 -3.974546 -0.652040 0.033006 5 1 0 -1.790628 -1.327079 0.811943 6 6 0 -0.644917 0.443730 0.180328 7 1 0 -0.827852 1.110845 -0.619358 8 1 0 -0.559402 1.070190 1.077828 9 6 0 0.731939 -0.318001 -0.092047 10 1 0 1.570060 0.389999 -0.052551 11 1 0 0.900130 -1.006418 0.692682 12 6 0 0.839339 -1.144535 -1.367880 13 6 0 1.482646 -2.293979 -1.488991 14 1 0 0.389316 -0.697522 -2.233525 15 1 0 1.602115 -2.775624 -2.439754 16 1 0 1.873195 -2.827206 -0.637666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322775 0.000000 3 H 1.077782 2.105577 0.000000 4 H 1.072476 2.095517 1.823093 0.000000 5 H 2.073252 1.073164 3.047002 2.414936 0.000000 6 C 2.533673 1.523956 2.810032 3.508396 2.201671 7 H 2.599391 2.066081 2.456003 3.665382 2.986475 8 H 3.045445 2.149148 3.284001 3.964963 2.708045 9 C 3.848142 2.668810 4.208209 4.719981 2.863351 10 H 4.698526 3.583709 4.904095 5.642324 3.871683 11 H 4.205650 2.902852 4.775379 4.931858 2.712421 12 C 4.269163 3.291038 4.586823 5.037710 3.420771 13 C 5.277941 4.269163 5.720838 5.898591 4.116250 14 H 4.116250 3.420771 4.216082 4.917572 3.797811 15 H 5.898591 5.037710 6.275128 6.459357 4.917572 16 H 5.720838 4.586823 6.300406 6.275128 4.216082 6 7 8 9 10 6 C 0.000000 7 H 1.057358 0.000000 8 H 1.097849 1.718767 0.000000 9 C 1.596920 2.180047 2.227834 0.000000 10 H 2.227834 2.567269 2.505000 1.097849 0.000000 11 H 2.180047 3.031530 2.567269 1.057358 1.718767 12 C 2.668810 2.902852 3.583709 1.523956 2.149148 13 C 3.848142 4.205650 4.698526 2.533673 3.045445 14 H 2.863351 2.712421 3.871683 2.201671 2.708045 15 H 4.719981 4.931858 5.642324 3.508396 3.964963 16 H 4.208209 4.775379 4.904095 2.810032 3.284001 11 12 13 14 15 11 H 0.000000 12 C 2.066081 0.000000 13 C 2.599391 1.322775 0.000000 14 H 2.986475 1.073164 2.073252 0.000000 15 H 3.665382 2.095517 1.072476 2.414936 0.000000 16 H 2.456003 2.105577 1.077782 3.047002 1.823093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110739 2.636646 -0.777527 2 6 0 -0.455117 1.581329 -0.215526 3 1 0 1.115196 2.946204 -0.539083 4 1 0 -0.388198 3.206264 -1.537003 5 1 0 -1.421805 1.258695 -0.551837 6 6 0 0.110739 0.790743 0.958026 7 1 0 1.149400 0.988142 0.943069 8 1 0 -0.261960 1.224799 1.895022 9 6 0 -0.110739 -0.790743 0.958026 10 1 0 0.261960 -1.224799 1.895022 11 1 0 -1.149400 -0.988142 0.943069 12 6 0 0.455117 -1.581329 -0.215526 13 6 0 -0.110739 -2.636646 -0.777527 14 1 0 1.421805 -1.258695 -0.551837 15 1 0 0.388198 -3.206264 -1.537003 16 1 0 -1.115196 -2.946204 -0.539083 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4588461 1.6650849 1.4818611 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5753902944 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999235 0.000000 0.000000 0.039103 Ang= 4.48 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.680524424 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0024 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 0.010771276 -0.000998845 -0.004944174 2 6 0.005063038 -0.005198365 0.006598742 3 1 0.000306341 0.001374289 0.005296665 4 1 0.000575595 -0.001847883 -0.001246773 5 1 -0.002366529 -0.001727318 0.004001996 6 6 0.007741927 -0.007555359 -0.005620496 7 1 0.003040684 0.017536690 -0.016890413 8 1 0.003840671 -0.009973501 -0.003806064 9 6 -0.012054160 0.001325088 0.001245887 10 1 -0.010851414 -0.000155550 -0.003306089 11 1 0.002421542 -0.009644921 0.022431650 12 6 -0.002999816 0.008179287 -0.004505675 13 6 -0.008676096 0.004025939 0.007069660 14 1 0.001976759 0.001164182 -0.004397404 15 1 -0.002207549 -0.000509947 -0.000408787 16 1 0.003417732 0.004006215 -0.001518723 ------------------------------------------------------------------- Cartesian Forces: Max 0.022431650 RMS 0.007002937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031815665 RMS 0.007930348 Search for a local minimum. Step number 8 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 8 7 DE= 7.46D-03 DEPred=-6.28D-03 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.00D+00 DXMaxT set to 2.12D-01 ITU= -1 1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00126 0.00506 0.01641 0.01644 Eigenvalues --- 0.02963 0.03200 0.03209 0.03218 0.03458 Eigenvalues --- 0.04346 0.05098 0.05183 0.10164 0.10468 Eigenvalues --- 0.13312 0.13349 0.15325 0.15982 0.15994 Eigenvalues --- 0.16000 0.16000 0.16006 0.19213 0.22005 Eigenvalues --- 0.22005 0.22831 0.29502 0.30153 0.30400 Eigenvalues --- 0.35250 0.35292 0.35292 0.36386 0.36420 Eigenvalues --- 0.36567 0.36581 0.36814 0.36820 0.39675 Eigenvalues --- 0.62947 0.63869 RFO step: Lambda=-2.02928167D-03 EMin= 2.07875846D-04 Quartic linear search produced a step of -0.84805. Iteration 1 RMS(Cart)= 0.15240390 RMS(Int)= 0.00515388 Iteration 2 RMS(Cart)= 0.00788518 RMS(Int)= 0.00042155 Iteration 3 RMS(Cart)= 0.00003736 RMS(Int)= 0.00042063 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042063 ClnCor: largest displacement from symmetrization is 1.17D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49968 -0.01064 -0.01136 0.00102 -0.01035 2.48933 R2 2.03671 -0.00194 -0.00450 -0.00108 -0.00558 2.03113 R3 2.02669 0.00035 0.00141 0.00054 0.00195 2.02863 R4 2.02799 0.00320 0.00483 0.00134 0.00617 2.03416 R5 2.87986 -0.00660 -0.01035 -0.01421 -0.02456 2.85530 R6 1.99812 0.02331 0.04886 -0.00290 0.04596 2.04408 R7 2.07463 -0.00850 -0.02065 0.00607 -0.01459 2.06005 R8 3.01774 -0.03182 -0.09071 0.00028 -0.09043 2.92731 R9 2.07463 -0.00850 -0.02065 0.00607 -0.01459 2.06005 R10 1.99812 0.02331 0.04886 -0.00290 0.04596 2.04408 R11 2.87986 -0.00660 -0.01035 -0.01421 -0.02456 2.85530 R12 2.49968 -0.01064 -0.01136 0.00102 -0.01035 2.48933 R13 2.02799 0.00320 0.00483 0.00134 0.00617 2.03416 R14 2.02669 0.00035 0.00141 0.00054 0.00195 2.02863 R15 2.03671 -0.00194 -0.00450 -0.00108 -0.00558 2.03113 A1 2.13391 -0.00038 -0.00420 -0.00276 -0.00695 2.12696 A2 2.12421 -0.00068 0.00036 0.00300 0.00337 2.12758 A3 2.02382 0.00117 0.00490 -0.00009 0.00482 2.02864 A4 2.08523 0.00137 -0.00027 0.01031 0.01010 2.09533 A5 2.19225 -0.00716 -0.01604 0.00830 -0.00768 2.18457 A6 2.00406 0.00583 0.01770 -0.01861 -0.00085 2.00320 A7 1.83071 0.01241 0.07964 -0.00014 0.08033 1.91104 A8 1.90295 0.00696 -0.00131 0.00142 -0.00122 1.90173 A9 2.05134 -0.01920 -0.07796 -0.02858 -0.10696 1.94438 A10 1.84600 -0.00058 0.02335 0.00544 0.02893 1.87493 A11 1.89771 0.00134 0.00691 0.02506 0.03244 1.93015 A12 1.92247 0.00114 -0.02174 0.00050 -0.02242 1.90005 A13 1.92247 0.00114 -0.02174 0.00050 -0.02242 1.90005 A14 1.89771 0.00134 0.00691 0.02506 0.03244 1.93015 A15 2.05134 -0.01920 -0.07796 -0.02858 -0.10696 1.94438 A16 1.84600 -0.00058 0.02335 0.00544 0.02893 1.87493 A17 1.90295 0.00696 -0.00131 0.00142 -0.00122 1.90173 A18 1.83071 0.01241 0.07964 -0.00014 0.08033 1.91104 A19 2.19225 -0.00716 -0.01604 0.00830 -0.00768 2.18457 A20 2.00406 0.00583 0.01770 -0.01861 -0.00085 2.00320 A21 2.08523 0.00137 -0.00027 0.01031 0.01010 2.09533 A22 2.12421 -0.00068 0.00036 0.00300 0.00337 2.12758 A23 2.13391 -0.00038 -0.00420 -0.00276 -0.00695 2.12696 A24 2.02382 0.00117 0.00490 -0.00009 0.00482 2.02864 D1 -3.04215 -0.00382 -0.07345 -0.02605 -0.09927 -3.14142 D2 0.16452 -0.00485 -0.12329 -0.02539 -0.14890 0.01561 D3 0.04371 -0.00131 -0.02447 -0.02260 -0.04684 -0.00312 D4 -3.03280 -0.00234 -0.07431 -0.02193 -0.09648 -3.12928 D5 -0.39640 -0.00196 -0.19611 0.20030 0.00406 -0.39235 D6 1.57413 0.00644 -0.12707 0.20707 0.07954 1.65367 D7 -2.50629 -0.00126 -0.21267 0.18591 -0.02665 -2.53294 D8 2.80761 -0.00283 -0.24386 0.20003 -0.04364 2.76396 D9 -1.50505 0.00557 -0.17483 0.20680 0.03184 -1.47321 D10 0.69772 -0.00213 -0.26042 0.18564 -0.07435 0.62337 D11 -3.05243 0.00114 -0.09082 0.07682 -0.01419 -3.06662 D12 -1.03708 0.00183 -0.07107 0.09785 0.02649 -1.01059 D13 1.03756 0.00623 -0.01559 0.09798 0.08143 1.11899 D14 1.15611 -0.00327 -0.14629 0.07669 -0.06913 1.08698 D15 -3.11172 -0.00258 -0.12654 0.09771 -0.02845 -3.14017 D16 -1.03708 0.00183 -0.07107 0.09785 0.02649 -1.01059 D17 -0.85924 -0.00396 -0.16604 0.05566 -0.10980 -0.96905 D18 1.15611 -0.00327 -0.14629 0.07669 -0.06913 1.08698 D19 -3.05243 0.00114 -0.09082 0.07682 -0.01419 -3.06662 D20 -2.50629 -0.00126 -0.21267 0.18591 -0.02665 -2.53294 D21 0.69772 -0.00213 -0.26042 0.18564 -0.07435 0.62337 D22 1.57413 0.00644 -0.12707 0.20707 0.07954 1.65367 D23 -1.50505 0.00557 -0.17483 0.20680 0.03184 -1.47321 D24 -0.39640 -0.00196 -0.19611 0.20030 0.00406 -0.39235 D25 2.80761 -0.00283 -0.24386 0.20003 -0.04364 2.76396 D26 -3.03280 -0.00234 -0.07431 -0.02193 -0.09648 -3.12928 D27 0.16452 -0.00485 -0.12329 -0.02539 -0.14890 0.01561 D28 0.04371 -0.00131 -0.02447 -0.02260 -0.04684 -0.00312 D29 -3.04215 -0.00382 -0.07345 -0.02605 -0.09927 -3.14142 Item Value Threshold Converged? Maximum Force 0.031816 0.000450 NO RMS Force 0.007930 0.000300 NO Maximum Displacement 0.585035 0.001800 NO RMS Displacement 0.152670 0.001200 NO Predicted change in Energy=-1.628049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983415 -0.164696 -0.242395 2 6 0 -1.787377 -0.420242 0.246957 3 1 0 -3.194959 0.742054 -0.779341 4 1 0 -3.800897 -0.851373 -0.130089 5 1 0 -1.607818 -1.338041 0.779974 6 6 0 -0.591316 0.497441 0.145489 7 1 0 -0.725167 1.174111 -0.687716 8 1 0 -0.530930 1.102024 1.050594 9 6 0 0.724911 -0.304425 -0.009962 10 1 0 1.564344 0.391042 -0.002231 11 1 0 0.858052 -0.982121 0.822522 12 6 0 0.745725 -1.084725 -1.303676 13 6 0 1.298868 -2.269120 -1.466519 14 1 0 0.271872 -0.592120 -2.135245 15 1 0 1.292528 -2.772694 -2.414564 16 1 0 1.779475 -2.787132 -0.656618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317299 0.000000 3 H 1.074829 2.094161 0.000000 4 H 1.073506 2.093395 1.824198 0.000000 5 H 2.077076 1.076431 3.045863 2.423770 0.000000 6 C 2.512173 1.510960 2.773825 3.492371 2.191995 7 H 2.662780 2.131634 2.508972 3.724734 3.040410 8 H 3.048128 2.131146 3.251968 3.987789 2.680828 9 C 3.718229 2.528045 4.129461 4.560320 2.670952 10 H 4.587879 3.457500 4.835088 5.508698 3.696509 11 H 4.069287 2.765009 4.686752 4.757139 2.491786 12 C 3.984879 3.043453 4.375048 4.701440 3.153559 13 C 4.925955 3.984879 5.452877 5.459273 3.789784 14 H 3.789784 3.153559 3.954417 4.547011 3.547976 15 H 5.459273 4.701440 5.930004 5.903667 4.547011 16 H 5.452877 4.375048 6.100427 5.930004 3.954417 6 7 8 9 10 6 C 0.000000 7 H 1.081678 0.000000 8 H 1.090129 1.750613 0.000000 9 C 1.549067 2.179024 2.163333 0.000000 10 H 2.163333 2.514944 2.450327 1.090129 0.000000 11 H 2.179024 3.071928 2.514944 1.081678 1.750613 12 C 2.528045 2.765009 3.457500 1.510960 2.131146 13 C 3.718229 4.069287 4.587879 2.512173 3.048128 14 H 2.670952 2.491786 3.696509 2.191995 2.680828 15 H 4.560320 4.757139 5.508698 3.492371 3.987789 16 H 4.129461 4.686752 4.835088 2.773825 3.251968 11 12 13 14 15 11 H 0.000000 12 C 2.131634 0.000000 13 C 2.662780 1.317299 0.000000 14 H 3.040410 1.076431 2.077076 0.000000 15 H 3.724734 2.093395 1.073506 2.423770 0.000000 16 H 2.508972 2.094161 1.074829 3.045863 1.824198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102821 2.460830 -0.842247 2 6 0 -0.564009 1.413345 -0.190052 3 1 0 0.820972 2.937653 -0.569292 4 1 0 -0.626673 2.884545 -1.677985 5 1 0 -1.492790 0.958443 -0.488603 6 6 0 0.102821 0.767678 1.002194 7 1 0 1.156942 1.010282 1.001474 8 1 0 -0.326627 1.180822 1.915030 9 6 0 -0.102821 -0.767678 1.002194 10 1 0 0.326627 -1.180822 1.915030 11 1 0 -1.156942 -1.010282 1.001474 12 6 0 0.564009 -1.413345 -0.190052 13 6 0 0.102821 -2.460830 -0.842247 14 1 0 1.492790 -0.958443 -0.488603 15 1 0 0.626673 -2.884545 -1.677985 16 1 0 -0.820972 -2.937653 -0.569292 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8697095 1.8998937 1.6361863 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0295962516 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003109 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999095 0.000000 0.000000 -0.042544 Ang= -4.88 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.689828095 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0018 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 0.001968228 -0.000915918 -0.000154394 2 6 -0.002158745 -0.000741551 0.000339049 3 1 0.000144331 -0.000126162 -0.000488345 4 1 0.000221085 0.000192127 0.000503205 5 1 -0.001700175 -0.000232422 0.000209768 6 6 0.000295659 -0.002494073 0.006927180 7 1 0.002103620 0.001677486 -0.001636122 8 1 0.000632515 -0.001286580 -0.001592455 9 6 0.001511496 0.005105033 -0.005093884 10 1 -0.002013189 -0.000708205 0.000191809 11 1 -0.000710491 0.000335292 0.003049402 12 6 0.000756517 -0.001284374 -0.001761561 13 6 -0.001730995 0.001258669 0.000395058 14 1 0.000814399 -0.001047338 -0.001108357 15 1 0.000269204 0.000516237 -0.000005823 16 1 -0.000403458 -0.000248222 0.000225470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006927180 RMS 0.001853662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002952515 RMS 0.001255683 Search for a local minimum. Step number 9 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 8 7 9 DE= -1.84D-03 DEPred=-1.63D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-01 DXNew= 3.5676D-01 2.6112D+00 Trust test= 1.13D+00 RLast= 8.70D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00215 0.00506 0.01646 0.01648 Eigenvalues --- 0.03126 0.03200 0.03200 0.03229 0.04131 Eigenvalues --- 0.04682 0.05353 0.05467 0.09134 0.10022 Eigenvalues --- 0.12679 0.13281 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17161 0.20662 0.21943 Eigenvalues --- 0.22000 0.22873 0.29654 0.30400 0.31507 Eigenvalues --- 0.35292 0.35292 0.35531 0.36420 0.36454 Eigenvalues --- 0.36574 0.36581 0.36818 0.36820 0.41887 Eigenvalues --- 0.62947 0.65167 RFO step: Lambda=-2.47872371D-03 EMin= 1.02396132D-04 Quartic linear search produced a step of 0.56447. Iteration 1 RMS(Cart)= 0.15190535 RMS(Int)= 0.04605996 Iteration 2 RMS(Cart)= 0.08750285 RMS(Int)= 0.00244081 Iteration 3 RMS(Cart)= 0.00350980 RMS(Int)= 0.00003520 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00003498 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003498 ClnCor: largest displacement from symmetrization is 3.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48933 -0.00223 0.00172 -0.00240 -0.00068 2.48866 R2 2.03113 0.00011 -0.00016 0.00038 0.00022 2.03136 R3 2.02863 -0.00024 0.00016 -0.00067 -0.00051 2.02812 R4 2.03416 0.00002 0.00027 0.00001 0.00028 2.03444 R5 2.85530 0.00234 -0.00697 0.00287 -0.00410 2.85120 R6 2.04408 0.00205 -0.00658 0.00212 -0.00446 2.03962 R7 2.06005 -0.00200 0.00551 -0.00274 0.00277 2.06282 R8 2.92731 -0.00290 0.00933 -0.00271 0.00662 2.93393 R9 2.06005 -0.00200 0.00551 -0.00274 0.00277 2.06282 R10 2.04408 0.00205 -0.00658 0.00212 -0.00446 2.03962 R11 2.85530 0.00234 -0.00697 0.00287 -0.00410 2.85120 R12 2.48933 -0.00223 0.00172 -0.00240 -0.00068 2.48866 R13 2.03416 0.00002 0.00027 0.00001 0.00028 2.03444 R14 2.02863 -0.00024 0.00016 -0.00067 -0.00051 2.02812 R15 2.03113 0.00011 -0.00016 0.00038 0.00022 2.03136 A1 2.12696 0.00013 -0.00113 0.00091 -0.00022 2.12674 A2 2.12758 -0.00033 0.00167 -0.00192 -0.00026 2.12732 A3 2.02864 0.00020 -0.00054 0.00101 0.00047 2.02911 A4 2.09533 -0.00121 0.00588 -0.00502 0.00086 2.09618 A5 2.18457 -0.00092 0.00634 -0.00314 0.00319 2.18775 A6 2.00320 0.00213 -0.01226 0.00824 -0.00403 1.99917 A7 1.91104 0.00095 -0.00766 0.00760 0.00001 1.91105 A8 1.90173 -0.00030 0.00018 0.00373 0.00391 1.90564 A9 1.94438 0.00207 -0.00848 0.01019 0.00173 1.94611 A10 1.87493 0.00042 0.00079 -0.00026 0.00043 1.87536 A11 1.93015 -0.00295 0.01371 -0.01763 -0.00397 1.92618 A12 1.90005 -0.00022 0.00182 -0.00381 -0.00205 1.89799 A13 1.90005 -0.00022 0.00182 -0.00381 -0.00205 1.89799 A14 1.93015 -0.00295 0.01371 -0.01763 -0.00397 1.92618 A15 1.94438 0.00207 -0.00848 0.01019 0.00173 1.94611 A16 1.87493 0.00042 0.00079 -0.00026 0.00043 1.87536 A17 1.90173 -0.00030 0.00018 0.00373 0.00391 1.90564 A18 1.91104 0.00095 -0.00766 0.00760 0.00001 1.91105 A19 2.18457 -0.00092 0.00634 -0.00314 0.00319 2.18775 A20 2.00320 0.00213 -0.01226 0.00824 -0.00403 1.99917 A21 2.09533 -0.00121 0.00588 -0.00502 0.00086 2.09618 A22 2.12758 -0.00033 0.00167 -0.00192 -0.00026 2.12732 A23 2.12696 0.00013 -0.00113 0.00091 -0.00022 2.12674 A24 2.02864 0.00020 -0.00054 0.00101 0.00047 2.02911 D1 -3.14142 0.00050 -0.00715 0.01818 0.01101 -3.13041 D2 0.01561 0.00038 -0.00199 0.01161 0.00964 0.02526 D3 -0.00312 0.00046 -0.01015 0.01772 0.00754 0.00442 D4 -3.12928 0.00034 -0.00499 0.01115 0.00618 -3.12311 D5 -0.39235 -0.00011 0.13282 0.17292 0.30578 -0.08656 D6 1.65367 0.00076 0.12948 0.17907 0.30856 1.96222 D7 -2.53294 0.00159 0.12651 0.18314 0.30965 -2.22329 D8 2.76396 -0.00020 0.13768 0.16675 0.30445 3.06841 D9 -1.47321 0.00067 0.13434 0.17291 0.30722 -1.16599 D10 0.62337 0.00150 0.13137 0.17698 0.30832 0.93169 D11 -3.06662 0.00046 0.05244 -0.11731 -0.06492 -3.13154 D12 -1.01059 -0.00089 0.06226 -0.13023 -0.06794 -1.07853 D13 1.11899 -0.00032 0.05634 -0.12581 -0.06952 1.04948 D14 1.08698 -0.00011 0.05835 -0.12173 -0.06335 1.02364 D15 -3.14017 -0.00147 0.06817 -0.13465 -0.06637 3.07665 D16 -1.01059 -0.00089 0.06226 -0.13023 -0.06794 -1.07853 D17 -0.96905 0.00124 0.04854 -0.10881 -0.06033 -1.02937 D18 1.08698 -0.00011 0.05835 -0.12173 -0.06335 1.02364 D19 -3.06662 0.00046 0.05244 -0.11731 -0.06492 -3.13154 D20 -2.53294 0.00159 0.12651 0.18314 0.30965 -2.22329 D21 0.62337 0.00150 0.13137 0.17698 0.30832 0.93169 D22 1.65367 0.00076 0.12948 0.17907 0.30856 1.96222 D23 -1.47321 0.00067 0.13434 0.17291 0.30722 -1.16599 D24 -0.39235 -0.00011 0.13282 0.17292 0.30578 -0.08656 D25 2.76396 -0.00020 0.13768 0.16675 0.30445 3.06841 D26 -3.12928 0.00034 -0.00499 0.01115 0.00618 -3.12311 D27 0.01561 0.00038 -0.00199 0.01161 0.00964 0.02526 D28 -0.00312 0.00046 -0.01015 0.01772 0.00754 0.00442 D29 -3.14142 0.00050 -0.00715 0.01818 0.01101 -3.13041 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.892942 0.001800 NO RMS Displacement 0.236346 0.001200 NO Predicted change in Energy=-2.384390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836460 -0.348590 -0.372144 2 6 0 -1.721301 -0.436927 0.322801 3 1 0 -2.996018 0.433918 -1.091683 4 1 0 -3.634240 -1.057092 -0.256366 5 1 0 -1.587151 -1.238480 1.028876 6 6 0 -0.562280 0.525453 0.239492 7 1 0 -0.749696 1.248414 -0.539694 8 1 0 -0.481637 1.072220 1.180836 9 6 0 0.775975 -0.216707 -0.022705 10 1 0 1.582271 0.517965 -0.064281 11 1 0 0.995775 -0.892882 0.789333 12 6 0 0.737422 -0.984573 -1.320913 13 6 0 1.030278 -2.260964 -1.460165 14 1 0 0.453808 -0.398962 -2.178613 15 1 0 1.000199 -2.748544 -2.415776 16 1 0 1.306950 -2.874266 -0.621817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316940 0.000000 3 H 1.074948 2.093810 0.000000 4 H 1.073234 2.092695 1.824334 0.000000 5 H 2.077387 1.076581 3.046079 2.423907 0.000000 6 C 2.511960 1.508790 2.775516 3.491026 2.187452 7 H 2.633074 2.127978 2.452357 3.703542 3.057186 8 H 3.158423 2.133193 3.448751 4.066745 2.566045 9 C 3.631693 2.530665 3.974162 4.495647 2.781045 10 H 4.513411 3.460526 4.692904 5.452494 3.784882 11 H 4.041201 2.794289 4.607931 4.749472 2.616930 12 C 3.751969 3.007828 4.000404 4.499993 3.315059 13 C 4.448891 3.751969 4.858933 4.965497 3.753895 14 H 3.753895 3.315059 3.711658 4.565118 3.893365 15 H 4.965497 4.499993 5.277408 5.385358 4.565118 16 H 4.858933 4.000404 5.447971 5.277408 3.711658 6 7 8 9 10 6 C 0.000000 7 H 1.079319 0.000000 8 H 1.091597 1.750178 0.000000 9 C 1.552571 2.177506 2.165972 0.000000 10 H 2.165972 2.489507 2.473304 1.091597 0.000000 11 H 2.177506 3.065637 2.489507 1.079319 1.750178 12 C 2.530665 2.794289 3.460526 1.508790 2.133193 13 C 3.631693 4.041201 4.513411 2.511960 3.158423 14 H 2.781045 2.616930 3.784882 2.187452 2.566045 15 H 4.495647 4.749472 5.452494 3.491026 4.066745 16 H 3.974162 4.607931 4.692904 2.775516 3.448751 11 12 13 14 15 11 H 0.000000 12 C 2.127978 0.000000 13 C 2.633074 1.316940 0.000000 14 H 3.057186 1.076581 2.077387 0.000000 15 H 3.703542 2.092695 1.073234 2.423907 0.000000 16 H 2.452357 2.093810 1.074948 3.046079 1.824334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106847 2.221878 -0.969222 2 6 0 -0.513607 1.413494 -0.135025 3 1 0 1.145676 2.471341 -0.850414 4 1 0 -0.394527 2.663619 -1.809056 5 1 0 -1.552349 1.174642 -0.286650 6 6 0 0.106847 0.768897 1.079873 7 1 0 1.160254 1.001670 1.112725 8 1 0 -0.348867 1.186423 1.979641 9 6 0 -0.106847 -0.768897 1.079873 10 1 0 0.348867 -1.186423 1.979641 11 1 0 -1.160254 -1.001670 1.112725 12 6 0 0.513607 -1.413494 -0.135025 13 6 0 -0.106847 -2.221878 -0.969222 14 1 0 1.552349 -1.174642 -0.286650 15 1 0 0.394527 -2.663619 -1.809056 16 1 0 -1.145676 -2.471341 -0.850414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8165142 2.1734070 1.7744469 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7272250225 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.12D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999299 0.000000 0.000000 0.037440 Ang= 4.29 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691358258 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0018 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 0.002071751 -0.000070226 0.000321822 2 6 -0.001105283 0.000206764 0.002072777 3 1 -0.000076400 0.000187925 0.000479334 4 1 0.000278451 -0.000273064 -0.000125987 5 1 -0.001496361 -0.000690916 -0.000170011 6 6 0.000162948 -0.002472748 0.005076167 7 1 0.001334254 0.002634407 -0.003270455 8 1 0.000202209 -0.001660894 -0.002689674 9 6 0.000682390 0.003694084 -0.004218602 10 1 -0.002595478 -0.001796876 0.000261786 11 1 -0.000448729 -0.001355009 0.004168789 12 6 0.001735036 0.000703097 -0.001433914 13 6 -0.000955884 0.001682420 0.000810187 14 1 0.000200590 -0.001181202 -0.001144505 15 1 -0.000396938 0.000101876 0.000005787 16 1 0.000407443 0.000290363 -0.000143502 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076167 RMS 0.001761915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893944 RMS 0.001298906 Search for a local minimum. Step number 10 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 9 10 DE= -1.53D-03 DEPred=-2.38D-03 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 6.0000D-01 3.2490D+00 Trust test= 6.42D-01 RLast= 1.08D+00 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00204 0.00506 0.01650 0.01653 Eigenvalues --- 0.03043 0.03200 0.03200 0.03224 0.03957 Eigenvalues --- 0.04126 0.05100 0.05363 0.08864 0.09135 Eigenvalues --- 0.12261 0.12687 0.15032 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.19255 0.21947 Eigenvalues --- 0.22000 0.22846 0.28749 0.30084 0.30400 Eigenvalues --- 0.35197 0.35292 0.35292 0.36385 0.36420 Eigenvalues --- 0.36564 0.36581 0.36812 0.36820 0.38911 Eigenvalues --- 0.62944 0.62947 RFO step: Lambda=-1.15740141D-03 EMin= 1.10984775D-03 Quartic linear search produced a step of 0.00086. Iteration 1 RMS(Cart)= 0.09624425 RMS(Int)= 0.00389296 Iteration 2 RMS(Cart)= 0.00465426 RMS(Int)= 0.00019939 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00019929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019929 ClnCor: largest displacement from symmetrization is 1.43D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48866 -0.00229 0.00000 -0.00695 -0.00695 2.48171 R2 2.03136 -0.00017 0.00000 0.00023 0.00023 2.03159 R3 2.02812 -0.00004 0.00000 -0.00103 -0.00103 2.02709 R4 2.03444 0.00022 0.00000 0.00054 0.00055 2.03499 R5 2.85120 0.00080 0.00000 0.01214 0.01214 2.86334 R6 2.03962 0.00389 0.00000 0.01237 0.01236 2.05198 R7 2.06282 -0.00314 0.00000 -0.01226 -0.01226 2.05056 R8 2.93393 -0.00192 0.00001 -0.01130 -0.01129 2.92264 R9 2.06282 -0.00314 0.00000 -0.01226 -0.01226 2.05056 R10 2.03962 0.00389 0.00000 0.01237 0.01236 2.05198 R11 2.85120 0.00080 0.00000 0.01214 0.01214 2.86334 R12 2.48866 -0.00229 0.00000 -0.00695 -0.00695 2.48171 R13 2.03444 0.00022 0.00000 0.00054 0.00055 2.03499 R14 2.02812 -0.00004 0.00000 -0.00103 -0.00103 2.02709 R15 2.03136 -0.00017 0.00000 0.00023 0.00023 2.03159 A1 2.12674 0.00000 0.00000 0.00085 0.00085 2.12759 A2 2.12732 -0.00020 0.00000 -0.00323 -0.00323 2.12409 A3 2.02911 0.00020 0.00000 0.00235 0.00235 2.03146 A4 2.09618 -0.00089 0.00000 -0.01562 -0.01567 2.08051 A5 2.18775 -0.00156 0.00000 -0.00784 -0.00789 2.17987 A6 1.99917 0.00245 0.00000 0.02368 0.02362 2.02280 A7 1.91105 0.00103 0.00000 0.01583 0.01621 1.92726 A8 1.90564 -0.00077 0.00000 0.01321 0.01292 1.91857 A9 1.94611 0.00198 0.00000 0.02636 0.02630 1.97241 A10 1.87536 0.00051 0.00000 -0.00493 -0.00547 1.86989 A11 1.92618 -0.00226 0.00000 -0.05224 -0.05234 1.87383 A12 1.89799 -0.00055 0.00000 0.00112 0.00052 1.89851 A13 1.89799 -0.00055 0.00000 0.00112 0.00052 1.89851 A14 1.92618 -0.00226 0.00000 -0.05224 -0.05234 1.87383 A15 1.94611 0.00198 0.00000 0.02636 0.02630 1.97241 A16 1.87536 0.00051 0.00000 -0.00493 -0.00547 1.86989 A17 1.90564 -0.00077 0.00000 0.01321 0.01292 1.91857 A18 1.91105 0.00103 0.00000 0.01583 0.01621 1.92726 A19 2.18775 -0.00156 0.00000 -0.00784 -0.00789 2.17987 A20 1.99917 0.00245 0.00000 0.02368 0.02362 2.02280 A21 2.09618 -0.00089 0.00000 -0.01562 -0.01567 2.08051 A22 2.12732 -0.00020 0.00000 -0.00323 -0.00323 2.12409 A23 2.12674 0.00000 0.00000 0.00085 0.00085 2.12759 A24 2.02911 0.00020 0.00000 0.00235 0.00235 2.03146 D1 -3.13041 -0.00026 0.00001 0.01627 0.01616 -3.11424 D2 0.02526 -0.00057 0.00001 -0.00375 -0.00362 0.02164 D3 0.00442 -0.00016 0.00001 0.01266 0.01255 0.01697 D4 -3.12311 -0.00046 0.00001 -0.00735 -0.00723 -3.13034 D5 -0.08656 -0.00034 0.00026 0.02346 0.02385 -0.06271 D6 1.96222 0.00042 0.00027 0.03427 0.03450 1.99672 D7 -2.22329 0.00049 0.00027 0.06101 0.06143 -2.16186 D8 3.06841 -0.00061 0.00026 0.00470 0.00492 3.07333 D9 -1.16599 0.00015 0.00026 0.01550 0.01557 -1.15042 D10 0.93169 0.00022 0.00027 0.04224 0.04250 0.97419 D11 -3.13154 0.00088 -0.00006 0.15993 0.15961 -2.97193 D12 -1.07853 -0.00014 -0.00006 0.12445 0.12451 -0.95402 D13 1.04948 0.00095 -0.00006 0.12628 0.12592 1.17540 D14 1.02364 -0.00021 -0.00005 0.15810 0.15820 1.18183 D15 3.07665 -0.00123 -0.00006 0.12262 0.12310 -3.08343 D16 -1.07853 -0.00014 -0.00006 0.12445 0.12451 -0.95402 D17 -1.02937 0.00081 -0.00005 0.19358 0.19329 -0.83608 D18 1.02364 -0.00021 -0.00005 0.15810 0.15820 1.18183 D19 -3.13154 0.00088 -0.00006 0.15993 0.15961 -2.97193 D20 -2.22329 0.00049 0.00027 0.06101 0.06143 -2.16186 D21 0.93169 0.00022 0.00027 0.04224 0.04250 0.97419 D22 1.96222 0.00042 0.00027 0.03427 0.03450 1.99672 D23 -1.16599 0.00015 0.00026 0.01550 0.01557 -1.15042 D24 -0.08656 -0.00034 0.00026 0.02346 0.02385 -0.06271 D25 3.06841 -0.00061 0.00026 0.00470 0.00492 3.07333 D26 -3.12311 -0.00046 0.00001 -0.00735 -0.00723 -3.13034 D27 0.02526 -0.00057 0.00001 -0.00375 -0.00362 0.02164 D28 0.00442 -0.00016 0.00001 0.01266 0.01255 0.01697 D29 -3.13041 -0.00026 0.00001 0.01627 0.01616 -3.11424 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.304771 0.001800 NO RMS Displacement 0.096988 0.001200 NO Predicted change in Energy=-7.083477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845264 -0.380791 -0.328131 2 6 0 -1.748906 -0.416267 0.393948 3 1 0 -2.975184 0.323940 -1.129536 4 1 0 -3.656407 -1.061080 -0.155169 5 1 0 -1.654502 -1.157031 1.169838 6 6 0 -0.567179 0.516393 0.222092 7 1 0 -0.726822 1.178428 -0.623673 8 1 0 -0.458915 1.142142 1.101966 9 6 0 0.763559 -0.232665 -0.022871 10 1 0 1.580798 0.478742 0.036144 11 1 0 0.893498 -0.937617 0.792760 12 6 0 0.801183 -0.952994 -1.355380 13 6 0 1.033894 -2.236259 -1.509441 14 1 0 0.615085 -0.344708 -2.224290 15 1 0 1.058674 -2.692098 -2.480140 16 1 0 1.200384 -2.888154 -0.670936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313263 0.000000 3 H 1.075070 2.091092 0.000000 4 H 1.072689 2.087073 1.825305 0.000000 5 H 2.065036 1.076870 3.037202 2.402597 0.000000 6 C 2.509454 1.515213 2.768109 3.489137 2.209263 7 H 2.646943 2.150177 2.457881 3.717171 3.087335 8 H 3.171619 2.143363 3.461310 4.081486 2.592341 9 C 3.624739 2.553415 3.938619 4.498875 2.850268 10 H 4.523441 3.466409 4.705289 5.462231 3.798444 11 H 3.942689 2.722711 4.500383 4.649241 2.585079 12 C 3.831349 3.138658 3.992807 4.617607 3.528277 13 C 4.459386 3.831349 4.771965 5.021356 3.945977 14 H 3.945977 3.528277 3.812559 4.800010 4.163051 15 H 5.021356 4.617607 5.214655 5.504334 4.800010 16 H 4.771965 3.992807 5.288027 5.214655 3.812559 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.085109 1.746688 0.000000 9 C 1.546596 2.138547 2.156339 0.000000 10 H 2.156339 2.500005 2.395100 1.085109 0.000000 11 H 2.138547 3.018172 2.500005 1.085861 1.746688 12 C 2.553415 2.722711 3.466409 1.515213 2.143363 13 C 3.624739 3.942689 4.523441 2.509454 3.171619 14 H 2.850268 2.585079 3.798444 2.209263 2.592341 15 H 4.498875 4.649241 5.462231 3.489137 4.081486 16 H 3.938619 4.500383 4.705289 2.768109 3.461310 11 12 13 14 15 11 H 0.000000 12 C 2.150177 0.000000 13 C 2.646943 1.313263 0.000000 14 H 3.087335 1.076870 2.065036 0.000000 15 H 3.717171 2.087073 1.072689 2.402597 0.000000 16 H 2.457881 2.091092 1.075070 3.037202 1.825305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148911 2.224715 -0.977497 2 6 0 -0.495821 1.488944 -0.101357 3 1 0 1.216284 2.347650 -0.940397 4 1 0 -0.361654 2.728302 -1.775234 5 1 0 -1.562612 1.375134 -0.194377 6 6 0 0.148911 0.758825 1.059297 7 1 0 1.227867 0.877316 1.029162 8 1 0 -0.193103 1.181879 1.998186 9 6 0 -0.148911 -0.758825 1.059297 10 1 0 0.193103 -1.181879 1.998186 11 1 0 -1.227867 -0.877316 1.029162 12 6 0 0.495821 -1.488944 -0.101357 13 6 0 -0.148911 -2.224715 -0.977497 14 1 0 1.562612 -1.375134 -0.194377 15 1 0 0.361654 -2.728302 -1.775234 16 1 0 -1.216284 -2.347650 -0.940397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8374500 2.1203386 1.7500629 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9947080343 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.000000 0.000000 0.016200 Ang= 1.86 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.690907382 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 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 -0.001869472 0.000741711 -0.002887634 2 6 0.006052383 0.001309394 0.000099340 3 1 -0.000475497 0.000234831 0.000857650 4 1 -0.000382007 -0.000430841 -0.000382545 5 1 0.001113464 0.001230074 0.001085011 6 6 -0.001144254 0.002614970 -0.008458399 7 1 -0.004627410 0.000980598 0.001397189 8 1 -0.000306544 -0.000952408 0.001747128 9 6 -0.001745015 -0.006789357 0.005527336 10 1 0.000350186 0.001015461 -0.001702855 11 1 0.003756171 -0.002239355 -0.002281030 12 6 -0.002143797 0.004337692 0.003865784 13 6 0.000058609 -0.003358027 0.001050578 14 1 0.000825713 0.001571630 0.000882217 15 1 -0.000294559 -0.000546654 -0.000303807 16 1 0.000832028 0.000280281 -0.000495962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458399 RMS 0.002615945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005714845 RMS 0.001956679 Search for a local minimum. Step number 11 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 11 10 DE= 4.51D-04 DEPred=-7.08D-04 R=-6.37D-01 Trust test=-6.37D-01 RLast= 4.77D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 -1 1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00281 0.00506 0.01623 0.01628 Eigenvalues --- 0.03058 0.03200 0.03201 0.03219 0.03984 Eigenvalues --- 0.04587 0.05408 0.05441 0.09279 0.10257 Eigenvalues --- 0.12838 0.13817 0.15701 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.19680 0.21972 Eigenvalues --- 0.22000 0.23175 0.29401 0.30400 0.32595 Eigenvalues --- 0.33745 0.35292 0.35292 0.36023 0.36420 Eigenvalues --- 0.36574 0.36581 0.36626 0.36820 0.36836 Eigenvalues --- 0.62947 0.63970 RFO step: Lambda=-2.23218294D-04 EMin= 1.66854472D-03 Quartic linear search produced a step of -0.63850. Iteration 1 RMS(Cart)= 0.05792588 RMS(Int)= 0.00131963 Iteration 2 RMS(Cart)= 0.00150617 RMS(Int)= 0.00006771 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00006770 ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48171 0.00362 0.00444 -0.00056 0.00388 2.48558 R2 2.03159 -0.00043 -0.00015 -0.00081 -0.00095 2.03063 R3 2.02709 0.00050 0.00066 0.00041 0.00106 2.02815 R4 2.03499 0.00003 -0.00035 0.00039 0.00004 2.03503 R5 2.86334 -0.00550 -0.00775 -0.00500 -0.01275 2.85059 R6 2.05198 0.00019 -0.00789 0.00742 -0.00047 2.05151 R7 2.05056 0.00084 0.00783 -0.00549 0.00234 2.05290 R8 2.92264 0.00315 0.00721 0.00160 0.00881 2.93145 R9 2.05056 0.00084 0.00783 -0.00549 0.00234 2.05290 R10 2.05198 0.00019 -0.00789 0.00742 -0.00047 2.05151 R11 2.86334 -0.00550 -0.00775 -0.00500 -0.01275 2.85059 R12 2.48171 0.00362 0.00444 -0.00056 0.00388 2.48558 R13 2.03499 0.00003 -0.00035 0.00039 0.00004 2.03503 R14 2.02709 0.00050 0.00066 0.00041 0.00106 2.02815 R15 2.03159 -0.00043 -0.00015 -0.00081 -0.00095 2.03063 A1 2.12759 0.00005 -0.00054 -0.00024 -0.00079 2.12680 A2 2.12409 0.00028 0.00206 0.00011 0.00216 2.12626 A3 2.03146 -0.00033 -0.00150 0.00017 -0.00133 2.03013 A4 2.08051 0.00179 0.01001 -0.00141 0.00862 2.08914 A5 2.17987 -0.00013 0.00504 -0.00398 0.00109 2.18096 A6 2.02280 -0.00165 -0.01508 0.00534 -0.00971 2.01309 A7 1.92726 -0.00193 -0.01035 0.00325 -0.00725 1.92001 A8 1.91857 0.00090 -0.00825 -0.00604 -0.01436 1.90421 A9 1.97241 -0.00400 -0.01679 0.00171 -0.01517 1.95724 A10 1.86989 -0.00063 0.00349 0.00145 0.00512 1.87501 A11 1.87383 0.00571 0.03342 0.00513 0.03863 1.91246 A12 1.89851 0.00020 -0.00033 -0.00536 -0.00565 1.89286 A13 1.89851 0.00020 -0.00033 -0.00536 -0.00565 1.89286 A14 1.87383 0.00571 0.03342 0.00513 0.03863 1.91246 A15 1.97241 -0.00400 -0.01679 0.00171 -0.01517 1.95724 A16 1.86989 -0.00063 0.00349 0.00145 0.00512 1.87501 A17 1.91857 0.00090 -0.00825 -0.00604 -0.01436 1.90421 A18 1.92726 -0.00193 -0.01035 0.00325 -0.00725 1.92001 A19 2.17987 -0.00013 0.00504 -0.00398 0.00109 2.18096 A20 2.02280 -0.00165 -0.01508 0.00534 -0.00971 2.01309 A21 2.08051 0.00179 0.01001 -0.00141 0.00862 2.08914 A22 2.12409 0.00028 0.00206 0.00011 0.00216 2.12626 A23 2.12759 0.00005 -0.00054 -0.00024 -0.00079 2.12680 A24 2.03146 -0.00033 -0.00150 0.00017 -0.00133 2.03013 D1 -3.11424 -0.00088 -0.01032 -0.01204 -0.02229 -3.13653 D2 0.02164 -0.00066 0.00231 -0.02181 -0.01956 0.00207 D3 0.01697 -0.00043 -0.00802 -0.00732 -0.01527 0.00170 D4 -3.13034 -0.00021 0.00462 -0.01709 -0.01254 3.14031 D5 -0.06271 0.00150 -0.01523 0.04911 0.03380 -0.02891 D6 1.99672 0.00011 -0.02203 0.04916 0.02708 2.02380 D7 -2.16186 -0.00173 -0.03922 0.03907 -0.00015 -2.16201 D8 3.07333 0.00173 -0.00314 0.03961 0.03648 3.10981 D9 -1.15042 0.00033 -0.00994 0.03966 0.02976 -1.12066 D10 0.97419 -0.00151 -0.02714 0.02957 0.00252 0.97671 D11 -2.97193 -0.00137 -0.10191 0.00270 -0.09911 -3.07105 D12 -0.95402 0.00101 -0.07950 0.00437 -0.07519 -1.02921 D13 1.17540 0.00002 -0.08040 0.01312 -0.06722 1.10818 D14 1.18183 -0.00038 -0.10101 -0.00605 -0.10709 1.07474 D15 -3.08343 0.00200 -0.07860 -0.00437 -0.08317 3.11658 D16 -0.95402 0.00101 -0.07950 0.00437 -0.07519 -1.02921 D17 -0.83608 -0.00277 -0.12342 -0.00772 -0.13101 -0.96709 D18 1.18183 -0.00038 -0.10101 -0.00605 -0.10709 1.07474 D19 -2.97193 -0.00137 -0.10191 0.00270 -0.09911 -3.07105 D20 -2.16186 -0.00173 -0.03922 0.03907 -0.00015 -2.16201 D21 0.97419 -0.00151 -0.02714 0.02957 0.00252 0.97671 D22 1.99672 0.00011 -0.02203 0.04916 0.02708 2.02380 D23 -1.15042 0.00033 -0.00994 0.03966 0.02976 -1.12066 D24 -0.06271 0.00150 -0.01523 0.04911 0.03380 -0.02891 D25 3.07333 0.00173 -0.00314 0.03961 0.03648 3.10981 D26 -3.13034 -0.00021 0.00462 -0.01709 -0.01254 3.14031 D27 0.02164 -0.00066 0.00231 -0.02181 -0.01956 0.00207 D28 0.01697 -0.00043 -0.00802 -0.00732 -0.01527 0.00170 D29 -3.11424 -0.00088 -0.01032 -0.01204 -0.02229 -3.13653 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.152685 0.001800 NO RMS Displacement 0.058038 0.001200 NO Predicted change in Energy=-3.290159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819217 -0.382555 -0.367811 2 6 0 -1.726583 -0.427448 0.363070 3 1 0 -2.960443 0.359840 -1.131745 4 1 0 -3.617681 -1.087497 -0.235966 5 1 0 -1.619492 -1.189576 1.116320 6 6 0 -0.562786 0.523973 0.237200 7 1 0 -0.747211 1.232448 -0.564423 8 1 0 -0.466944 1.092252 1.158081 9 6 0 0.774068 -0.218716 -0.022862 10 1 0 1.577563 0.512359 -0.031397 11 1 0 0.971102 -0.908972 0.791553 12 6 0 0.766638 -0.959471 -1.336901 13 6 0 0.999707 -2.246256 -1.478019 14 1 0 0.547863 -0.358703 -2.203451 15 1 0 0.980397 -2.722824 -2.439466 16 1 0 1.216916 -2.878871 -0.637003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315314 0.000000 3 H 1.074565 2.092057 0.000000 4 H 1.073252 2.090635 1.824600 0.000000 5 H 2.072021 1.076891 3.041815 2.414924 0.000000 6 C 2.505856 1.508466 2.765810 3.486130 2.196755 7 H 2.634407 2.138848 2.445750 3.705351 3.074406 8 H 3.168058 2.127962 3.463707 4.076986 2.556726 9 C 3.613521 2.538852 3.938390 4.481925 2.823019 10 H 4.499525 3.457778 4.671994 5.439848 3.799342 11 H 3.998470 2.773620 4.556973 4.705804 2.625907 12 C 3.759033 3.064164 3.959015 4.522245 3.429994 13 C 4.392052 3.759033 4.753360 4.919927 3.835019 14 H 3.835019 3.429994 3.738056 4.664106 4.050760 15 H 4.919927 4.522245 5.171380 5.354626 4.664106 16 H 4.753360 3.959015 5.308893 5.171380 3.738056 6 7 8 9 10 6 C 0.000000 7 H 1.085610 0.000000 8 H 1.086346 1.750779 0.000000 9 C 1.551257 2.171049 2.157168 0.000000 10 H 2.157168 2.491429 2.435394 1.086346 0.000000 11 H 2.171049 3.062181 2.491429 1.085610 1.750779 12 C 2.538852 2.773620 3.457778 1.508466 2.127962 13 C 3.613521 3.998470 4.499525 2.505856 3.168058 14 H 2.823019 2.625907 3.799342 2.196755 2.556726 15 H 4.481925 4.705804 5.439848 3.486130 4.076986 16 H 3.938390 4.556973 4.671994 2.765810 3.463707 11 12 13 14 15 11 H 0.000000 12 C 2.138848 0.000000 13 C 2.634407 1.315314 0.000000 14 H 3.074406 1.076891 2.072021 0.000000 15 H 3.705351 2.090635 1.073252 2.414924 0.000000 16 H 2.445750 2.092057 1.074565 3.041815 1.824600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120844 2.192699 -0.984550 2 6 0 -0.516779 1.442295 -0.112551 3 1 0 1.176214 2.379623 -0.907467 4 1 0 -0.383972 2.649636 -1.814152 5 1 0 -1.574407 1.274129 -0.225850 6 6 0 0.120844 0.766157 1.075618 7 1 0 1.187805 0.966105 1.088410 8 1 0 -0.298829 1.180461 1.987964 9 6 0 -0.120844 -0.766157 1.075618 10 1 0 0.298829 -1.180461 1.987964 11 1 0 -1.187805 -0.966105 1.088410 12 6 0 0.516779 -1.442295 -0.112551 13 6 0 -0.120844 -2.192699 -0.984550 14 1 0 1.574407 -1.274129 -0.225850 15 1 0 0.383972 -2.649636 -1.814152 16 1 0 -1.176214 -2.379623 -0.907467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455800 2.1863980 1.7835476 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7286107702 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005736 Ang= 0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000000 0.000000 -0.010551 Ang= -1.21 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.691657085 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0018 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 -0.000374531 0.000031461 -0.000171801 2 6 0.000689423 -0.000440794 -0.000245628 3 1 -0.000005013 -0.000047744 -0.000076403 4 1 -0.000108349 0.000092182 0.000064762 5 1 0.000030945 0.000087703 0.000005646 6 6 -0.000257606 0.000189116 -0.000369528 7 1 0.000047880 -0.000429842 0.000245305 8 1 0.000476096 0.000365533 0.000272938 9 6 0.000083069 -0.000441285 0.000192466 10 1 0.000146318 0.000533724 0.000358479 11 1 -0.000205438 0.000202204 -0.000405142 12 6 -0.000784946 0.000302784 0.000148724 13 6 0.000129976 -0.000384792 -0.000076292 14 1 0.000048435 0.000026984 0.000074882 15 1 0.000152334 -0.000028633 -0.000020141 16 1 -0.000068593 -0.000058601 0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784946 RMS 0.000278587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000548910 RMS 0.000211946 Search for a local minimum. Step number 12 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 11 10 12 DE= -2.99D-04 DEPred=-3.29D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5621D-01 Trust test= 9.08D-01 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 -1 1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00289 0.00506 0.01635 0.01683 Eigenvalues --- 0.03148 0.03200 0.03200 0.03210 0.04068 Eigenvalues --- 0.04690 0.05384 0.05446 0.09198 0.10037 Eigenvalues --- 0.12751 0.13746 0.15847 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16238 0.20411 0.21963 Eigenvalues --- 0.22000 0.23125 0.29209 0.30400 0.32563 Eigenvalues --- 0.35054 0.35292 0.35292 0.36058 0.36420 Eigenvalues --- 0.36575 0.36581 0.36744 0.36820 0.36851 Eigenvalues --- 0.62947 0.64544 RFO step: Lambda=-2.32017138D-05 EMin= 1.60215215D-03 Quartic linear search produced a step of -0.05733. Iteration 1 RMS(Cart)= 0.01162959 RMS(Int)= 0.00005849 Iteration 2 RMS(Cart)= 0.00008819 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48558 0.00051 0.00018 0.00048 0.00066 2.48624 R2 2.03063 0.00002 0.00004 -0.00001 0.00003 2.03067 R3 2.02815 0.00003 0.00000 0.00007 0.00006 2.02822 R4 2.03503 -0.00006 -0.00003 -0.00009 -0.00012 2.03491 R5 2.85059 -0.00004 0.00004 -0.00022 -0.00018 2.85041 R6 2.05151 -0.00047 -0.00068 -0.00038 -0.00106 2.05044 R7 2.05290 0.00046 0.00057 0.00050 0.00107 2.05397 R8 2.93145 -0.00055 0.00014 -0.00210 -0.00196 2.92949 R9 2.05290 0.00046 0.00057 0.00050 0.00107 2.05397 R10 2.05151 -0.00047 -0.00068 -0.00038 -0.00106 2.05044 R11 2.85059 -0.00004 0.00004 -0.00022 -0.00018 2.85041 R12 2.48558 0.00051 0.00018 0.00048 0.00066 2.48624 R13 2.03503 -0.00006 -0.00003 -0.00009 -0.00012 2.03491 R14 2.02815 0.00003 0.00000 0.00007 0.00006 2.02822 R15 2.03063 0.00002 0.00004 -0.00001 0.00003 2.03067 A1 2.12680 0.00002 0.00000 0.00007 0.00007 2.12687 A2 2.12626 0.00004 0.00006 0.00018 0.00024 2.12650 A3 2.03013 -0.00006 -0.00006 -0.00025 -0.00031 2.02982 A4 2.08914 0.00003 0.00040 -0.00032 0.00008 2.08922 A5 2.18096 0.00007 0.00039 0.00002 0.00041 2.18137 A6 2.01309 -0.00010 -0.00080 0.00031 -0.00049 2.01259 A7 1.92001 0.00003 -0.00051 0.00005 -0.00047 1.91954 A8 1.90421 0.00047 0.00008 0.00409 0.00417 1.90838 A9 1.95724 -0.00039 -0.00064 -0.00152 -0.00216 1.95508 A10 1.87501 -0.00001 0.00002 0.00061 0.00063 1.87564 A11 1.91246 0.00013 0.00079 -0.00148 -0.00069 1.91177 A12 1.89286 -0.00021 0.00029 -0.00165 -0.00135 1.89151 A13 1.89286 -0.00021 0.00029 -0.00165 -0.00135 1.89151 A14 1.91246 0.00013 0.00079 -0.00148 -0.00069 1.91177 A15 1.95724 -0.00039 -0.00064 -0.00152 -0.00216 1.95508 A16 1.87501 -0.00001 0.00002 0.00061 0.00063 1.87564 A17 1.90421 0.00047 0.00008 0.00409 0.00417 1.90838 A18 1.92001 0.00003 -0.00051 0.00005 -0.00047 1.91954 A19 2.18096 0.00007 0.00039 0.00002 0.00041 2.18137 A20 2.01309 -0.00010 -0.00080 0.00031 -0.00049 2.01259 A21 2.08914 0.00003 0.00040 -0.00032 0.00008 2.08922 A22 2.12626 0.00004 0.00006 0.00018 0.00024 2.12650 A23 2.12680 0.00002 0.00000 0.00007 0.00007 2.12687 A24 2.03013 -0.00006 -0.00006 -0.00025 -0.00031 2.02982 D1 -3.13653 0.00001 0.00035 -0.00210 -0.00175 -3.13828 D2 0.00207 0.00013 0.00133 0.00334 0.00466 0.00674 D3 0.00170 0.00007 0.00016 -0.00003 0.00012 0.00183 D4 3.14031 0.00018 0.00113 0.00541 0.00654 -3.13634 D5 -0.02891 -0.00018 -0.00331 -0.00070 -0.00400 -0.03292 D6 2.02380 0.00010 -0.00353 0.00249 -0.00104 2.02277 D7 -2.16201 -0.00010 -0.00351 0.00220 -0.00131 -2.16332 D8 3.10981 -0.00007 -0.00237 0.00453 0.00216 3.11197 D9 -1.12066 0.00021 -0.00260 0.00772 0.00513 -1.11553 D10 0.97671 0.00002 -0.00258 0.00743 0.00486 0.98156 D11 -3.07105 0.00001 -0.00347 0.02150 0.01803 -3.05301 D12 -1.02921 -0.00005 -0.00283 0.02047 0.01764 -1.01157 D13 1.10818 -0.00018 -0.00337 0.01845 0.01509 1.12327 D14 1.07474 0.00015 -0.00293 0.02352 0.02059 1.09533 D15 3.11658 0.00009 -0.00229 0.02249 0.02019 3.13677 D16 -1.02921 -0.00005 -0.00283 0.02047 0.01764 -1.01157 D17 -0.96709 0.00021 -0.00357 0.02455 0.02098 -0.94611 D18 1.07474 0.00015 -0.00293 0.02352 0.02059 1.09533 D19 -3.07105 0.00001 -0.00347 0.02150 0.01803 -3.05301 D20 -2.16201 -0.00010 -0.00351 0.00220 -0.00131 -2.16332 D21 0.97671 0.00002 -0.00258 0.00743 0.00486 0.98156 D22 2.02380 0.00010 -0.00353 0.00249 -0.00104 2.02277 D23 -1.12066 0.00021 -0.00260 0.00772 0.00513 -1.11553 D24 -0.02891 -0.00018 -0.00331 -0.00070 -0.00400 -0.03292 D25 3.10981 -0.00007 -0.00237 0.00453 0.00216 3.11197 D26 3.14031 0.00018 0.00113 0.00541 0.00654 -3.13634 D27 0.00207 0.00013 0.00133 0.00334 0.00466 0.00674 D28 0.00170 0.00007 0.00016 -0.00003 0.00012 0.00183 D29 -3.13653 0.00001 0.00035 -0.00210 -0.00175 -3.13828 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.028628 0.001800 NO RMS Displacement 0.011627 0.001200 NO Predicted change in Energy=-1.285329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819131 -0.387762 -0.364250 2 6 0 -1.725739 -0.425953 0.366506 3 1 0 -2.959635 0.345696 -1.136924 4 1 0 -3.619674 -1.088453 -0.222456 5 1 0 -1.620101 -1.178139 1.129796 6 6 0 -0.562510 0.524930 0.232725 7 1 0 -0.746114 1.223814 -0.576705 8 1 0 -0.463660 1.103737 1.147377 9 6 0 0.772391 -0.221695 -0.019808 10 1 0 1.578661 0.507205 -0.016248 11 1 0 0.958424 -0.917070 0.792086 12 6 0 0.768947 -0.956411 -1.337138 13 6 0 0.997762 -2.243733 -1.483465 14 1 0 0.562845 -0.349373 -2.202344 15 1 0 0.987410 -2.714617 -2.447884 16 1 0 1.204019 -2.882192 -0.644087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315663 0.000000 3 H 1.074582 2.092425 0.000000 4 H 1.073286 2.091117 1.824468 0.000000 5 H 2.072327 1.076826 3.042111 2.415558 0.000000 6 C 2.506337 1.508369 2.766635 3.486609 2.196287 7 H 2.634333 2.138000 2.446346 3.705323 3.073332 8 H 3.171408 2.131327 3.467354 4.079530 2.558246 9 C 3.611821 2.536063 3.936737 4.481359 2.821416 10 H 4.501404 3.454901 4.677406 5.441629 3.792871 11 H 3.985875 2.761711 4.546079 4.692297 2.613617 12 C 3.760874 3.067123 3.954477 4.529895 3.441289 13 C 4.389298 3.760874 4.741964 4.923975 3.849393 14 H 3.849393 3.441289 3.745145 4.686114 4.068816 15 H 4.923975 4.529895 5.163651 5.368628 4.686114 16 H 4.741964 3.954477 5.291329 5.163651 3.745145 6 7 8 9 10 6 C 0.000000 7 H 1.085046 0.000000 8 H 1.086912 1.751187 0.000000 9 C 1.550220 2.169214 2.155670 0.000000 10 H 2.155670 2.496441 2.425067 1.086912 0.000000 11 H 2.169214 3.059807 2.496441 1.085046 1.751187 12 C 2.536063 2.761711 3.454901 1.508369 2.131327 13 C 3.611821 3.985875 4.501404 2.506337 3.171408 14 H 2.821416 2.613617 3.792871 2.196287 2.558246 15 H 4.481359 4.692297 5.441629 3.486609 4.079530 16 H 3.936737 4.546079 4.677406 2.766635 3.467354 11 12 13 14 15 11 H 0.000000 12 C 2.138000 0.000000 13 C 2.634333 1.315663 0.000000 14 H 3.073332 1.076826 2.072327 0.000000 15 H 3.705323 2.091117 1.073286 2.415558 0.000000 16 H 2.446346 2.092425 1.074582 3.042111 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130457 2.190768 -0.986412 2 6 0 -0.508469 1.446814 -0.109329 3 1 0 1.188974 2.363447 -0.919707 4 1 0 -0.376643 2.657759 -1.809037 5 1 0 -1.569561 1.294332 -0.211245 6 6 0 0.130457 0.764053 1.074220 7 1 0 1.199515 0.949615 1.076684 8 1 0 -0.275126 1.180908 1.992432 9 6 0 -0.130457 -0.764053 1.074220 10 1 0 0.275126 -1.180908 1.992432 11 1 0 -1.199515 -0.949615 1.076684 12 6 0 0.508469 -1.446814 -0.109329 13 6 0 -0.130457 -2.190768 -0.986412 14 1 0 1.569561 -1.294332 -0.211245 15 1 0 0.376643 -2.657759 -1.809037 16 1 0 -1.188974 -2.363447 -0.919707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447906 2.1867048 1.7841006 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7461082110 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003115 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691665574 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0018 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 -0.000009203 0.000056832 0.000049398 2 6 -0.000130503 0.000231966 0.000212529 3 1 0.000009772 -0.000016472 -0.000023773 4 1 0.000038536 -0.000053322 -0.000055740 5 1 0.000037956 -0.000052596 -0.000049546 6 6 -0.000147328 0.000038659 -0.000152482 7 1 -0.000017783 -0.000011891 0.000074706 8 1 -0.000140290 -0.000020378 0.000052540 9 6 0.000027732 -0.000211450 0.000031156 10 1 0.000083722 -0.000061350 -0.000109926 11 1 0.000037617 0.000040546 -0.000054585 12 6 0.000334675 0.000063020 -0.000005403 13 6 0.000068971 0.000029520 0.000011235 14 1 -0.000080855 -0.000009383 0.000006027 15 1 -0.000084715 -0.000013397 0.000008892 16 1 -0.000028304 -0.000010303 0.000004973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334675 RMS 0.000094016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409758 RMS 0.000072937 Search for a local minimum. Step number 13 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 11 10 12 13 DE= -8.49D-06 DEPred=-1.29D-05 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 8.4853D-01 1.7845D-01 Trust test= 6.60D-01 RLast= 5.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 1 -1 1 0 0 -1 1 0 0 Eigenvalues --- 0.00164 0.00298 0.00506 0.01636 0.01860 Eigenvalues --- 0.03146 0.03200 0.03200 0.03346 0.04083 Eigenvalues --- 0.04713 0.05392 0.05424 0.09171 0.10506 Eigenvalues --- 0.12736 0.13649 0.15867 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16241 0.20916 0.21962 Eigenvalues --- 0.22000 0.23122 0.30400 0.30781 0.32518 Eigenvalues --- 0.34706 0.35292 0.35292 0.36002 0.36420 Eigenvalues --- 0.36574 0.36581 0.36652 0.36820 0.36833 Eigenvalues --- 0.62947 0.64123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.93047516D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74817 0.25183 Iteration 1 RMS(Cart)= 0.00254183 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 4.53D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 -0.00002 -0.00017 0.00018 0.00002 2.48626 R2 2.03067 0.00000 -0.00001 0.00003 0.00002 2.03068 R3 2.02822 0.00000 -0.00002 0.00001 0.00000 2.02821 R4 2.03491 0.00001 0.00003 -0.00002 0.00001 2.03491 R5 2.85041 -0.00005 0.00005 -0.00014 -0.00009 2.85031 R6 2.05044 -0.00006 0.00027 -0.00047 -0.00020 2.05024 R7 2.05397 0.00002 -0.00027 0.00041 0.00014 2.05411 R8 2.92949 0.00041 0.00049 0.00044 0.00093 2.93042 R9 2.05397 0.00002 -0.00027 0.00041 0.00014 2.05411 R10 2.05044 -0.00006 0.00027 -0.00047 -0.00020 2.05024 R11 2.85041 -0.00005 0.00005 -0.00014 -0.00009 2.85031 R12 2.48624 -0.00002 -0.00017 0.00018 0.00002 2.48626 R13 2.03491 0.00001 0.00003 -0.00002 0.00001 2.03491 R14 2.02822 0.00000 -0.00002 0.00001 0.00000 2.02821 R15 2.03067 0.00000 -0.00001 0.00003 0.00002 2.03068 A1 2.12687 0.00000 -0.00002 0.00006 0.00004 2.12691 A2 2.12650 0.00000 -0.00006 0.00004 -0.00003 2.12647 A3 2.02982 0.00000 0.00008 -0.00010 -0.00002 2.02980 A4 2.08922 0.00001 -0.00002 0.00012 0.00010 2.08932 A5 2.18137 -0.00002 -0.00010 0.00000 -0.00010 2.18126 A6 2.01259 0.00001 0.00012 -0.00011 0.00001 2.01261 A7 1.91954 -0.00004 0.00012 -0.00017 -0.00005 1.91949 A8 1.90838 -0.00015 -0.00105 0.00018 -0.00087 1.90751 A9 1.95508 0.00013 0.00054 -0.00013 0.00042 1.95550 A10 1.87564 0.00000 -0.00016 0.00006 -0.00010 1.87554 A11 1.91177 -0.00001 0.00017 0.00012 0.00029 1.91206 A12 1.89151 0.00006 0.00034 -0.00005 0.00029 1.89180 A13 1.89151 0.00006 0.00034 -0.00005 0.00029 1.89180 A14 1.91177 -0.00001 0.00017 0.00012 0.00029 1.91206 A15 1.95508 0.00013 0.00054 -0.00013 0.00042 1.95550 A16 1.87564 0.00000 -0.00016 0.00006 -0.00010 1.87554 A17 1.90838 -0.00015 -0.00105 0.00018 -0.00087 1.90751 A18 1.91954 -0.00004 0.00012 -0.00017 -0.00005 1.91949 A19 2.18137 -0.00002 -0.00010 0.00000 -0.00010 2.18126 A20 2.01259 0.00001 0.00012 -0.00011 0.00001 2.01261 A21 2.08922 0.00001 -0.00002 0.00012 0.00010 2.08932 A22 2.12650 0.00000 -0.00006 0.00004 -0.00003 2.12647 A23 2.12687 0.00000 -0.00002 0.00006 0.00004 2.12691 A24 2.02982 0.00000 0.00008 -0.00010 -0.00002 2.02980 D1 -3.13828 0.00006 0.00044 0.00192 0.00236 -3.13593 D2 0.00674 -0.00001 -0.00117 0.00037 -0.00080 0.00594 D3 0.00183 -0.00004 -0.00003 0.00017 0.00014 0.00197 D4 -3.13634 -0.00011 -0.00165 -0.00137 -0.00302 -3.13936 D5 -0.03292 0.00009 0.00101 0.00010 0.00111 -0.03181 D6 2.02277 -0.00002 0.00026 0.00018 0.00044 2.02320 D7 -2.16332 0.00004 0.00033 0.00015 0.00048 -2.16284 D8 3.11197 0.00001 -0.00054 -0.00138 -0.00193 3.11004 D9 -1.11553 -0.00010 -0.00129 -0.00131 -0.00260 -1.11813 D10 0.98156 -0.00003 -0.00122 -0.00133 -0.00255 0.97901 D11 -3.05301 -0.00001 -0.00454 0.00124 -0.00330 -3.05631 D12 -1.01157 0.00002 -0.00444 0.00135 -0.00310 -1.01467 D13 1.12327 0.00005 -0.00380 0.00113 -0.00267 1.12060 D14 1.09533 -0.00004 -0.00518 0.00146 -0.00373 1.09160 D15 3.13677 -0.00001 -0.00509 0.00156 -0.00352 3.13325 D16 -1.01157 0.00002 -0.00444 0.00135 -0.00310 -1.01467 D17 -0.94611 -0.00007 -0.00528 0.00136 -0.00393 -0.95004 D18 1.09533 -0.00004 -0.00518 0.00146 -0.00373 1.09160 D19 -3.05301 -0.00001 -0.00454 0.00124 -0.00330 -3.05631 D20 -2.16332 0.00004 0.00033 0.00015 0.00048 -2.16284 D21 0.98156 -0.00003 -0.00122 -0.00133 -0.00255 0.97901 D22 2.02277 -0.00002 0.00026 0.00018 0.00044 2.02320 D23 -1.11553 -0.00010 -0.00129 -0.00131 -0.00260 -1.11813 D24 -0.03292 0.00009 0.00101 0.00010 0.00111 -0.03181 D25 3.11197 0.00001 -0.00054 -0.00138 -0.00193 3.11004 D26 -3.13634 -0.00011 -0.00165 -0.00137 -0.00302 -3.13936 D27 0.00674 -0.00001 -0.00117 0.00037 -0.00080 0.00594 D28 0.00183 -0.00004 -0.00003 0.00017 0.00014 0.00197 D29 -3.13828 0.00006 0.00044 0.00192 0.00236 -3.13593 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007506 0.001800 NO RMS Displacement 0.002543 0.001200 NO Predicted change in Energy=-1.538103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819061 -0.386627 -0.364940 2 6 0 -1.725867 -0.425900 0.366070 3 1 0 -2.959590 0.348260 -1.136264 4 1 0 -3.618572 -1.089075 -0.226052 5 1 0 -1.619206 -1.180833 1.126506 6 6 0 -0.562566 0.525015 0.233683 7 1 0 -0.746465 1.225507 -0.574145 8 1 0 -0.464318 1.101982 1.149650 9 6 0 0.772952 -0.221052 -0.020253 10 1 0 1.578888 0.508336 -0.018958 11 1 0 0.961055 -0.915470 0.791839 12 6 0 0.768836 -0.956809 -1.336945 13 6 0 0.998183 -2.244160 -1.482277 14 1 0 0.558873 -0.351126 -2.202176 15 1 0 0.984634 -2.716412 -2.445986 16 1 0 1.206121 -2.881654 -0.642569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315672 0.000000 3 H 1.074592 2.092464 0.000000 4 H 1.073285 2.091111 1.824466 0.000000 5 H 2.072396 1.076829 3.042183 2.415635 0.000000 6 C 2.506234 1.508321 2.766535 3.486519 2.196255 7 H 2.634084 2.137844 2.446112 3.705059 3.073168 8 H 3.170923 2.130710 3.466970 4.079535 2.558427 9 C 3.612310 2.536790 3.937190 4.481217 2.821109 10 H 4.501401 3.455784 4.676727 5.441341 3.793835 11 H 3.988369 2.764146 4.548191 4.694595 2.615371 12 C 3.760705 3.066866 3.955330 4.527794 3.438244 13 C 4.389786 3.760705 4.743872 4.922067 3.845405 14 H 3.845405 3.438244 3.742311 4.679817 4.063566 15 H 4.922067 4.527794 5.163766 5.363379 4.679817 16 H 4.743872 3.955330 5.294263 5.163766 3.742311 6 7 8 9 10 6 C 0.000000 7 H 1.084939 0.000000 8 H 1.086987 1.751095 0.000000 9 C 1.550712 2.169782 2.156370 0.000000 10 H 2.156370 2.495963 2.427499 1.086987 0.000000 11 H 2.169782 3.060280 2.495963 1.084939 1.751095 12 C 2.536790 2.764146 3.455784 1.508321 2.130710 13 C 3.612310 3.988369 4.501401 2.506234 3.170923 14 H 2.821109 2.615371 3.793835 2.196255 2.558427 15 H 4.481217 4.694595 5.441341 3.486519 4.079535 16 H 3.937190 4.548191 4.676727 2.766535 3.466970 11 12 13 14 15 11 H 0.000000 12 C 2.137844 0.000000 13 C 2.634084 1.315672 0.000000 14 H 3.073168 1.076829 2.072396 0.000000 15 H 3.705059 2.091111 1.073285 2.415635 0.000000 16 H 2.446112 2.092464 1.074592 3.042183 1.824466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128687 2.191117 -0.986081 2 6 0 -0.510056 1.446119 -0.109738 3 1 0 1.186708 2.366227 -0.917697 4 1 0 -0.377740 2.654952 -1.810902 5 1 0 -1.570249 1.289365 -0.214535 6 6 0 0.128687 0.764602 1.074565 7 1 0 1.197137 0.952991 1.078830 8 1 0 -0.279593 1.181108 1.991828 9 6 0 -0.128687 -0.764602 1.074565 10 1 0 0.279593 -1.181108 1.991828 11 1 0 -1.197137 -0.952991 1.078830 12 6 0 0.510056 -1.446119 -0.109738 13 6 0 -0.128687 -2.191117 -0.986081 14 1 0 1.570249 -1.289365 -0.214535 15 1 0 0.377740 -2.654952 -1.810902 16 1 0 -1.186708 -2.366227 -0.917697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441057 2.1867190 1.7839524 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7385643756 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000588 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691666963 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0018 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 0.000037972 -0.000030902 -0.000019105 2 6 0.000009320 -0.000017911 -0.000029473 3 1 -0.000009587 0.000016262 0.000020262 4 1 -0.000007025 0.000010675 0.000012165 5 1 -0.000019347 0.000013300 0.000013376 6 6 -0.000055674 0.000033544 0.000028847 7 1 0.000005829 0.000007447 -0.000001264 8 1 -0.000002380 -0.000011451 -0.000014358 9 6 0.000066389 -0.000018063 -0.000017977 10 1 -0.000013891 -0.000012057 -0.000002148 11 1 0.000001607 0.000003297 0.000008808 12 6 -0.000031890 -0.000014699 0.000006575 13 6 -0.000050631 0.000012612 0.000006263 14 1 0.000025876 -0.000003867 -0.000006753 15 1 0.000017101 0.000003883 -0.000001943 16 1 0.000026331 0.000007929 -0.000003276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066389 RMS 0.000021735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047014 RMS 0.000011540 Search for a local minimum. Step number 14 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 11 10 12 13 14 DE= -1.39D-06 DEPred=-1.54D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4853D-01 3.9670D-02 Trust test= 9.03D-01 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 1 -1 1 0 0 -1 1 0 0 Eigenvalues --- 0.00162 0.00297 0.00506 0.01636 0.01989 Eigenvalues --- 0.03148 0.03200 0.03200 0.03989 0.04080 Eigenvalues --- 0.04702 0.05391 0.05424 0.09177 0.10595 Eigenvalues --- 0.12739 0.13628 0.15844 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16238 0.20808 0.21962 Eigenvalues --- 0.22000 0.23110 0.29482 0.30400 0.31929 Eigenvalues --- 0.35038 0.35292 0.35292 0.35973 0.36420 Eigenvalues --- 0.36568 0.36581 0.36662 0.36820 0.36827 Eigenvalues --- 0.62947 0.64201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.98194765D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73223 0.19742 0.07035 Iteration 1 RMS(Cart)= 0.00056406 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.20D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48626 -0.00003 -0.00005 0.00002 -0.00003 2.48623 R2 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R3 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85031 0.00000 0.00004 -0.00004 -0.00001 2.85031 R6 2.05024 0.00000 0.00013 -0.00012 0.00001 2.05025 R7 2.05411 -0.00002 -0.00011 0.00007 -0.00004 2.05407 R8 2.93042 0.00005 -0.00011 0.00028 0.00017 2.93059 R9 2.05411 -0.00002 -0.00011 0.00007 -0.00004 2.05407 R10 2.05024 0.00000 0.00013 -0.00012 0.00001 2.05025 R11 2.85031 0.00000 0.00004 -0.00004 -0.00001 2.85031 R12 2.48626 -0.00003 -0.00005 0.00002 -0.00003 2.48623 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 A1 2.12691 0.00000 -0.00002 0.00001 -0.00001 2.12690 A2 2.12647 0.00000 -0.00001 0.00001 0.00000 2.12647 A3 2.02980 0.00000 0.00003 -0.00002 0.00001 2.02981 A4 2.08932 -0.00001 -0.00003 -0.00001 -0.00004 2.08928 A5 2.18126 0.00000 0.00000 -0.00003 -0.00003 2.18124 A6 2.01261 0.00001 0.00003 0.00003 0.00006 2.01267 A7 1.91949 0.00000 0.00005 0.00000 0.00004 1.91953 A8 1.90751 0.00000 -0.00006 0.00001 -0.00005 1.90746 A9 1.95550 0.00000 0.00004 0.00001 0.00005 1.95555 A10 1.87554 0.00000 -0.00002 0.00000 -0.00002 1.87552 A11 1.91206 0.00000 -0.00003 0.00000 -0.00003 1.91204 A12 1.89180 0.00000 0.00002 -0.00002 0.00000 1.89180 A13 1.89180 0.00000 0.00002 -0.00002 0.00000 1.89180 A14 1.91206 0.00000 -0.00003 0.00000 -0.00003 1.91204 A15 1.95550 0.00000 0.00004 0.00001 0.00005 1.95555 A16 1.87554 0.00000 -0.00002 0.00000 -0.00002 1.87552 A17 1.90751 0.00000 -0.00006 0.00001 -0.00005 1.90746 A18 1.91949 0.00000 0.00005 0.00000 0.00004 1.91953 A19 2.18126 0.00000 0.00000 -0.00003 -0.00003 2.18124 A20 2.01261 0.00001 0.00003 0.00003 0.00006 2.01267 A21 2.08932 -0.00001 -0.00003 -0.00001 -0.00004 2.08928 A22 2.12647 0.00000 -0.00001 0.00001 0.00000 2.12647 A23 2.12691 0.00000 -0.00002 0.00001 -0.00001 2.12690 A24 2.02980 0.00000 0.00003 -0.00002 0.00001 2.02981 D1 -3.13593 -0.00003 -0.00051 -0.00027 -0.00078 -3.13671 D2 0.00594 -0.00002 -0.00011 -0.00014 -0.00025 0.00568 D3 0.00197 0.00001 -0.00005 0.00007 0.00003 0.00199 D4 -3.13936 0.00002 0.00035 0.00021 0.00055 -3.13880 D5 -0.03181 -0.00001 -0.00002 -0.00024 -0.00026 -0.03207 D6 2.02320 -0.00001 -0.00004 -0.00024 -0.00029 2.02291 D7 -2.16284 -0.00001 -0.00004 -0.00025 -0.00029 -2.16313 D8 3.11004 0.00001 0.00036 -0.00012 0.00025 3.11029 D9 -1.11813 0.00001 0.00034 -0.00012 0.00022 -1.11791 D10 0.97901 0.00001 0.00034 -0.00013 0.00022 0.97923 D11 -3.05631 0.00000 -0.00039 -0.00027 -0.00066 -3.05697 D12 -1.01467 0.00000 -0.00041 -0.00029 -0.00070 -1.01536 D13 1.12060 0.00000 -0.00035 -0.00028 -0.00063 1.11998 D14 1.09160 0.00000 -0.00045 -0.00028 -0.00073 1.09088 D15 3.13325 -0.00001 -0.00048 -0.00029 -0.00077 3.13248 D16 -1.01467 0.00000 -0.00041 -0.00029 -0.00070 -1.01536 D17 -0.95004 0.00000 -0.00042 -0.00027 -0.00069 -0.95073 D18 1.09160 0.00000 -0.00045 -0.00028 -0.00073 1.09088 D19 -3.05631 0.00000 -0.00039 -0.00027 -0.00066 -3.05697 D20 -2.16284 -0.00001 -0.00004 -0.00025 -0.00029 -2.16313 D21 0.97901 0.00001 0.00034 -0.00013 0.00022 0.97923 D22 2.02320 -0.00001 -0.00004 -0.00024 -0.00029 2.02291 D23 -1.11813 0.00001 0.00034 -0.00012 0.00022 -1.11791 D24 -0.03181 -0.00001 -0.00002 -0.00024 -0.00026 -0.03207 D25 3.11004 0.00001 0.00036 -0.00012 0.00025 3.11029 D26 -3.13936 0.00002 0.00035 0.00021 0.00055 -3.13880 D27 0.00594 -0.00002 -0.00011 -0.00014 -0.00025 0.00568 D28 0.00197 0.00001 -0.00005 0.00007 0.00003 0.00199 D29 -3.13593 -0.00003 -0.00051 -0.00027 -0.00078 -3.13671 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002113 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-7.198783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819273 -0.386315 -0.365006 2 6 0 -1.725980 -0.426073 0.365801 3 1 0 -2.959978 0.349182 -1.135713 4 1 0 -3.619009 -1.088497 -0.226072 5 1 0 -1.619482 -1.181174 1.126090 6 6 0 -0.562676 0.524883 0.233765 7 1 0 -0.746539 1.225709 -0.573789 8 1 0 -0.464479 1.101481 1.149943 9 6 0 0.772956 -0.221072 -0.020443 10 1 0 1.578763 0.508425 -0.019541 11 1 0 0.961410 -0.915266 0.791767 12 6 0 0.768639 -0.957083 -1.336989 13 6 0 0.998478 -2.244350 -1.482127 14 1 0 0.558571 -0.351620 -2.202347 15 1 0 0.985254 -2.716725 -2.445780 16 1 0 1.207239 -2.881521 -0.642379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315655 0.000000 3 H 1.074590 2.092442 0.000000 4 H 1.073285 2.091095 1.824469 0.000000 5 H 2.072357 1.076828 3.042149 2.415583 0.000000 6 C 2.506199 1.508318 2.766477 3.486490 2.196294 7 H 2.634091 2.137876 2.446092 3.705069 3.073223 8 H 3.170750 2.130653 3.466654 4.079274 2.558342 9 C 3.612497 2.536905 3.937488 4.481525 2.821363 10 H 4.501403 3.455879 4.676684 5.441475 3.794204 11 H 3.988919 2.764565 4.548768 4.695343 2.616005 12 C 3.760803 3.066690 3.955935 4.528008 3.438036 13 C 4.390384 3.760803 4.745080 4.922891 3.845367 14 H 3.845367 3.438036 3.742862 4.679831 4.063319 15 H 4.922891 4.528008 5.165357 5.364463 4.679831 16 H 4.745080 3.955935 5.295896 5.165357 3.742862 6 7 8 9 10 6 C 0.000000 7 H 1.084945 0.000000 8 H 1.086964 1.751069 0.000000 9 C 1.550801 2.169846 2.156432 0.000000 10 H 2.156432 2.495740 2.427808 1.086964 0.000000 11 H 2.169846 3.060328 2.495740 1.084945 1.751069 12 C 2.536905 2.764565 3.455879 1.508318 2.130653 13 C 3.612497 3.988919 4.501403 2.506199 3.170750 14 H 2.821363 2.616005 3.794204 2.196294 2.558342 15 H 4.481525 4.695343 5.441475 3.486490 4.079274 16 H 3.937488 4.548768 4.676684 2.766477 3.466654 11 12 13 14 15 11 H 0.000000 12 C 2.137876 0.000000 13 C 2.634091 1.315655 0.000000 14 H 3.073223 1.076828 2.072357 0.000000 15 H 3.705069 2.091095 1.073285 2.415583 0.000000 16 H 2.446092 2.092442 1.074590 3.042149 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128341 2.191437 -0.985923 2 6 0 -0.510323 1.445931 -0.109979 3 1 0 1.186175 2.367407 -0.916883 4 1 0 -0.378087 2.655451 -1.810643 5 1 0 -1.570449 1.288926 -0.215048 6 6 0 0.128341 0.764705 1.074531 7 1 0 1.196712 0.953562 1.079188 8 1 0 -0.280436 1.181067 1.991611 9 6 0 -0.128341 -0.764705 1.074531 10 1 0 0.280436 -1.181067 1.991611 11 1 0 -1.196712 -0.953562 1.079188 12 6 0 0.510323 -1.445931 -0.109979 13 6 0 -0.128341 -2.191437 -0.985923 14 1 0 1.570449 -1.288926 -0.215048 15 1 0 0.378087 -2.655451 -1.810643 16 1 0 -1.186175 -2.367407 -0.916883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450634 2.1863294 1.7837599 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7349318726 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_gauche_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000115 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0018 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 -0.000005488 0.000005235 0.000005426 2 6 0.000011866 -0.000001905 -0.000000657 3 1 0.000001661 -0.000002674 -0.000002674 4 1 0.000000736 -0.000001396 -0.000002143 5 1 -0.000000632 -0.000000321 -0.000002100 6 6 -0.000015916 0.000007690 0.000003273 7 1 0.000002455 -0.000001835 -0.000002259 8 1 0.000006237 -0.000003070 -0.000002226 9 6 0.000015195 -0.000008733 -0.000004005 10 1 -0.000006459 0.000002749 0.000002001 11 1 -0.000003663 0.000000089 0.000001033 12 6 -0.000007762 0.000007834 0.000004821 13 6 0.000009170 0.000000086 -0.000001690 14 1 -0.000000935 -0.000001943 0.000000509 15 1 -0.000002414 -0.000001029 0.000000441 16 1 -0.000004049 -0.000000777 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015916 RMS 0.000005211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007180 RMS 0.000002705 Search for a local minimum. Step number 15 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 11 10 12 13 14 15 DE= -5.83D-08 DEPred=-7.20D-08 R= 8.10D-01 Trust test= 8.10D-01 RLast= 2.68D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 -1 1 1 -1 1 0 0 -1 1 0 0 Eigenvalues --- 0.00164 0.00301 0.00506 0.01636 0.01969 Eigenvalues --- 0.03153 0.03200 0.03200 0.04080 0.04672 Eigenvalues --- 0.04851 0.05390 0.05471 0.09177 0.10566 Eigenvalues --- 0.12740 0.13607 0.15833 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16223 0.20979 0.21962 Eigenvalues --- 0.22000 0.22965 0.29992 0.30400 0.31728 Eigenvalues --- 0.34573 0.35292 0.35292 0.35815 0.36420 Eigenvalues --- 0.36547 0.36581 0.36582 0.36820 0.36821 Eigenvalues --- 0.62947 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.32204400D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89105 0.09963 0.00996 -0.00064 Iteration 1 RMS(Cart)= 0.00009170 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.84D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85031 -0.00001 0.00000 -0.00002 -0.00002 2.85029 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R8 2.93059 0.00000 -0.00003 0.00004 0.00001 2.93060 R9 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R10 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85031 -0.00001 0.00000 -0.00002 -0.00002 2.85029 R12 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A2 2.12647 0.00000 0.00000 0.00000 0.00000 2.12648 A3 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A4 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A5 2.18124 0.00000 0.00000 -0.00001 0.00000 2.18123 A6 2.01267 0.00000 -0.00001 0.00002 0.00001 2.01268 A7 1.91953 0.00000 0.00000 0.00002 0.00002 1.91955 A8 1.90746 0.00001 0.00002 0.00002 0.00004 1.90750 A9 1.95555 -0.00001 -0.00001 -0.00002 -0.00003 1.95552 A10 1.87552 0.00000 0.00000 0.00003 0.00003 1.87555 A11 1.91204 0.00000 0.00000 -0.00001 -0.00001 1.91202 A12 1.89180 0.00000 0.00000 -0.00003 -0.00004 1.89177 A13 1.89180 0.00000 0.00000 -0.00003 -0.00004 1.89177 A14 1.91204 0.00000 0.00000 -0.00001 -0.00001 1.91202 A15 1.95555 -0.00001 -0.00001 -0.00002 -0.00003 1.95552 A16 1.87552 0.00000 0.00000 0.00003 0.00003 1.87555 A17 1.90746 0.00001 0.00002 0.00002 0.00004 1.90750 A18 1.91953 0.00000 0.00000 0.00002 0.00002 1.91955 A19 2.18124 0.00000 0.00000 -0.00001 0.00000 2.18123 A20 2.01267 0.00000 -0.00001 0.00002 0.00001 2.01268 A21 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A22 2.12647 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -3.13671 0.00000 0.00006 0.00001 0.00007 -3.13664 D2 0.00568 0.00000 0.00004 0.00003 0.00007 0.00575 D3 0.00199 0.00000 0.00000 -0.00005 -0.00005 0.00194 D4 -3.13880 0.00000 -0.00003 -0.00003 -0.00006 -3.13886 D5 -0.03207 0.00000 0.00002 -0.00001 0.00001 -0.03206 D6 2.02291 0.00000 0.00003 0.00005 0.00008 2.02299 D7 -2.16313 0.00000 0.00003 0.00001 0.00004 -2.16310 D8 3.11029 0.00000 -0.00001 0.00001 0.00000 3.11030 D9 -1.11791 0.00000 0.00000 0.00007 0.00007 -1.11784 D10 0.97923 0.00000 0.00000 0.00003 0.00003 0.97926 D11 -3.05697 0.00000 0.00011 -0.00009 0.00002 -3.05695 D12 -1.01536 0.00000 0.00012 -0.00009 0.00003 -1.01534 D13 1.11998 0.00000 0.00010 -0.00009 0.00002 1.11999 D14 1.09088 0.00000 0.00013 -0.00010 0.00003 1.09091 D15 3.13248 0.00000 0.00013 -0.00009 0.00004 3.13252 D16 -1.01536 0.00000 0.00012 -0.00009 0.00003 -1.01534 D17 -0.95073 0.00000 0.00013 -0.00010 0.00002 -0.95071 D18 1.09088 0.00000 0.00013 -0.00010 0.00003 1.09091 D19 -3.05697 0.00000 0.00011 -0.00009 0.00002 -3.05695 D20 -2.16313 0.00000 0.00003 0.00001 0.00004 -2.16310 D21 0.97923 0.00000 0.00000 0.00003 0.00003 0.97926 D22 2.02291 0.00000 0.00003 0.00005 0.00008 2.02299 D23 -1.11791 0.00000 0.00000 0.00007 0.00007 -1.11784 D24 -0.03207 0.00000 0.00002 -0.00001 0.00001 -0.03206 D25 3.11029 0.00000 -0.00001 0.00001 0.00000 3.11030 D26 -3.13880 0.00000 -0.00003 -0.00003 -0.00006 -3.13886 D27 0.00568 0.00000 0.00004 0.00003 0.00007 0.00575 D28 0.00199 0.00000 0.00000 -0.00005 -0.00005 0.00194 D29 -3.13671 0.00000 0.00006 0.00001 0.00007 -3.13664 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.109335D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0733 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8623 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.838 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2995 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7068 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.9757 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3175 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9812 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.2892 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.0449 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4593 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5517 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3922 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3922 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5517 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0449 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4593 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2892 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9812 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9757 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3175 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7068 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.838 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2995 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.7202 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.3254 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.1143 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.8401 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -1.8372 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 115.9045 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -123.9383 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 178.2067 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -64.0516 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 56.1056 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -175.1515 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -58.176 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 64.1699 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5026 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.478 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.176 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.4729 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5026 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1515 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -123.9383 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 56.1056 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 115.9045 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -64.0516 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -1.8372 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 178.2067 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.8401 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.3254 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1143 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819273 -0.386315 -0.365006 2 6 0 -1.725980 -0.426073 0.365801 3 1 0 -2.959978 0.349182 -1.135713 4 1 0 -3.619009 -1.088497 -0.226072 5 1 0 -1.619482 -1.181174 1.126090 6 6 0 -0.562676 0.524883 0.233765 7 1 0 -0.746539 1.225709 -0.573789 8 1 0 -0.464479 1.101481 1.149943 9 6 0 0.772956 -0.221072 -0.020443 10 1 0 1.578763 0.508425 -0.019541 11 1 0 0.961410 -0.915266 0.791767 12 6 0 0.768639 -0.957083 -1.336989 13 6 0 0.998478 -2.244350 -1.482127 14 1 0 0.558571 -0.351620 -2.202347 15 1 0 0.985254 -2.716725 -2.445780 16 1 0 1.207239 -2.881521 -0.642379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315655 0.000000 3 H 1.074590 2.092442 0.000000 4 H 1.073285 2.091095 1.824469 0.000000 5 H 2.072357 1.076828 3.042149 2.415583 0.000000 6 C 2.506199 1.508318 2.766477 3.486490 2.196294 7 H 2.634091 2.137876 2.446092 3.705069 3.073223 8 H 3.170750 2.130653 3.466654 4.079274 2.558342 9 C 3.612497 2.536905 3.937488 4.481525 2.821363 10 H 4.501403 3.455879 4.676684 5.441475 3.794204 11 H 3.988919 2.764565 4.548768 4.695343 2.616005 12 C 3.760803 3.066690 3.955935 4.528008 3.438036 13 C 4.390384 3.760803 4.745080 4.922891 3.845367 14 H 3.845367 3.438036 3.742862 4.679831 4.063319 15 H 4.922891 4.528008 5.165357 5.364463 4.679831 16 H 4.745080 3.955935 5.295896 5.165357 3.742862 6 7 8 9 10 6 C 0.000000 7 H 1.084945 0.000000 8 H 1.086964 1.751069 0.000000 9 C 1.550801 2.169846 2.156432 0.000000 10 H 2.156432 2.495740 2.427808 1.086964 0.000000 11 H 2.169846 3.060328 2.495740 1.084945 1.751069 12 C 2.536905 2.764565 3.455879 1.508318 2.130653 13 C 3.612497 3.988919 4.501403 2.506199 3.170750 14 H 2.821363 2.616005 3.794204 2.196294 2.558342 15 H 4.481525 4.695343 5.441475 3.486490 4.079274 16 H 3.937488 4.548768 4.676684 2.766477 3.466654 11 12 13 14 15 11 H 0.000000 12 C 2.137876 0.000000 13 C 2.634091 1.315655 0.000000 14 H 3.073223 1.076828 2.072357 0.000000 15 H 3.705069 2.091095 1.073285 2.415583 0.000000 16 H 2.446092 2.092442 1.074590 3.042149 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128341 2.191437 -0.985923 2 6 0 -0.510323 1.445931 -0.109979 3 1 0 1.186175 2.367407 -0.916883 4 1 0 -0.378087 2.655451 -1.810643 5 1 0 -1.570449 1.288926 -0.215048 6 6 0 0.128341 0.764705 1.074531 7 1 0 1.196712 0.953562 1.079188 8 1 0 -0.280436 1.181067 1.991611 9 6 0 -0.128341 -0.764705 1.074531 10 1 0 0.280436 -1.181067 1.991611 11 1 0 -1.196712 -0.953562 1.079188 12 6 0 0.510323 -1.445931 -0.109979 13 6 0 -0.128341 -2.191437 -0.985923 14 1 0 1.570449 -1.288926 -0.215048 15 1 0 0.378087 -2.655451 -1.810643 16 1 0 -1.186175 -2.367407 -0.916883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450634 2.1863294 1.7837599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35709 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44020 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90494 0.93239 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23009 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46236 1.48701 1.62135 1.62821 1.65839 Alpha virt. eigenvalues -- 1.72968 1.76959 1.97846 2.18682 2.25558 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.549012 0.399978 0.396373 -0.040204 -0.078345 2 C 0.549012 5.266727 -0.055068 -0.051146 0.398150 0.267083 3 H 0.399978 -0.055068 0.472001 -0.021818 0.002328 -0.001964 4 H 0.396373 -0.051146 -0.021818 0.467186 -0.002165 0.002631 5 H -0.040204 0.398150 0.002328 -0.002165 0.461023 -0.041263 6 C -0.078345 0.267083 -0.001964 0.002631 -0.041263 5.458621 7 H 0.001954 -0.050530 0.002358 0.000056 0.002267 0.391220 8 H 0.000533 -0.048820 0.000080 -0.000064 -0.000154 0.387699 9 C 0.000848 -0.090287 0.000001 -0.000071 -0.000403 0.248419 10 H -0.000049 0.003922 0.000000 0.000001 -0.000024 -0.045021 11 H 0.000080 -0.001258 0.000004 0.000001 0.001945 -0.041198 12 C 0.000695 0.001764 0.000027 0.000006 0.000186 -0.090287 13 C -0.000064 0.000695 0.000000 0.000004 0.000060 0.000848 14 H 0.000060 0.000186 0.000028 0.000001 0.000019 -0.000403 15 H 0.000004 0.000006 0.000000 0.000000 0.000001 -0.000071 16 H 0.000000 0.000027 0.000000 0.000000 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000848 -0.000049 0.000080 0.000695 2 C -0.050530 -0.048820 -0.090287 0.003922 -0.001258 0.001764 3 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 4 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 5 H 0.002267 -0.000154 -0.000403 -0.000024 0.001945 0.000186 6 C 0.391220 0.387699 0.248419 -0.045021 -0.041198 -0.090287 7 H 0.501012 -0.023226 -0.041198 -0.001294 0.002908 -0.001258 8 H -0.023226 0.503819 -0.045021 -0.001409 -0.001294 0.003922 9 C -0.041198 -0.045021 5.458621 0.387699 0.391220 0.267083 10 H -0.001294 -0.001409 0.387699 0.503819 -0.023226 -0.048820 11 H 0.002908 -0.001294 0.391220 -0.023226 0.501012 -0.050530 12 C -0.001258 0.003922 0.267083 -0.048820 -0.050530 5.266727 13 C 0.000080 -0.000049 -0.078345 0.000533 0.001954 0.549012 14 H 0.001945 -0.000024 -0.041263 -0.000154 0.002267 0.398150 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055068 13 14 15 16 1 C -0.000064 0.000060 0.000004 0.000000 2 C 0.000695 0.000186 0.000006 0.000027 3 H 0.000000 0.000028 0.000000 0.000000 4 H 0.000004 0.000001 0.000000 0.000000 5 H 0.000060 0.000019 0.000001 0.000028 6 C 0.000848 -0.000403 -0.000071 0.000001 7 H 0.000080 0.001945 0.000001 0.000004 8 H -0.000049 -0.000024 0.000001 0.000000 9 C -0.078345 -0.041263 0.002631 -0.001964 10 H 0.000533 -0.000154 -0.000064 0.000080 11 H 0.001954 0.002267 0.000056 0.002358 12 C 0.549012 0.398150 -0.051146 -0.055068 13 C 5.187656 -0.040204 0.396373 0.399978 14 H -0.040204 0.461023 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467186 -0.021818 16 H 0.399978 0.002328 -0.021818 0.472001 Mulliken charges: 1 1 C -0.418532 2 C -0.190464 3 H 0.202045 4 H 0.209005 5 H 0.218207 6 C -0.457967 7 H 0.213698 8 H 0.224009 9 C -0.457967 10 H 0.224009 11 H 0.213698 12 C -0.190464 13 C -0.418532 14 H 0.218207 15 H 0.209005 16 H 0.202045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007482 2 C 0.027744 6 C -0.020261 9 C -0.020261 12 C 0.027744 13 C -0.007482 Electronic spatial extent (au): = 735.8662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4081 YY= -41.6929 ZZ= -38.3916 XY= 0.7727 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4228 YY= -2.8621 ZZ= 0.4393 XY= 0.7727 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8911 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1949 XYZ= 0.5210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7682 YYYY= -710.6866 ZZZZ= -250.2838 XXXY= 11.0277 XXXZ= 0.0000 YYYX= 18.4637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4005 XXZZ= -59.5088 YYZZ= -136.8343 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6518 N-N= 2.187349318726D+02 E-N=-9.757208401917D+02 KE= 2.312792404848D+02 Symmetry A KE= 1.166988928874D+02 Symmetry B KE= 1.145803475974D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|FV611|10-Mar-201 4|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene Gauche (60) - Opt imisation||0,1|C,-2.8192725669,-0.3863150396,-0.3650055763|C,-1.725979 5203,-0.426072936,0.3658005728|H,-2.9599776276,0.3491817448,-1.1357132 226|H,-3.6190089534,-1.0884969276,-0.2260723709|H,-1.619481807,-1.1811 735644,1.1260895443|C,-0.5626761385,0.5248825294,0.2337647323|H,-0.746 5392505,1.2257085595,-0.5737888421|H,-0.4644794997,1.1014813175,1.1499 43204|C,0.7729562266,-0.2210719714,-0.0204429303|H,1.5787634195,0.5084 249024,-0.0195411055|H,0.9614097862,-0.9152657688,0.7917674929|C,0.768 6390342,-0.9570829909,-1.3369890401|C,0.9984782905,-2.2443502563,-1.48 21265874|H,0.5585705542,-0.3516203666,-2.202346935|H,0.9852543836,-2.7 167252396,-2.445779601|H,1.2072389244,-2.8815210316,-0.6423789403||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=2.540e-009|RMSF=5. 211e-006|Dipole=0.0737952,0.1066186,0.0748627|Quadrupole=-1.5095187,0. 7182,0.7913187,0.5180566,1.0721368,-1.0683684|PG=C02 [X(C6H10)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:55:19 2014.